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 2023.02.21 16:55:09 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_700_D2_0.08_e3_coarse PREC = Normal ENCUT = 700 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-03 EDIFFG = -0.080000000000000002 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= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_222_700_D2_0.08_e3_coarse 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 = 688128 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 21473 dimension x,y,z NGX = 128 NGY = 84 NGZ = 64 dimension x,y,z NGXF= 256 NGYF= 168 NGZF= 128 support grid NGXF= 256 NGYF= 168 NGZF= 128 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 10.82, 10.96, 11.21 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.63, 21.93, 22.42 a.u. SYSTEM = kainite_222_700_D2_0.08_e3_coarse POSCAR = kainite_222_700_D2_0.08_e3_coarse Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 = 700.0 eV 51.45 Ry 7.17 a.u. 42.44 27.48 20.48*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-02 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 = -.8E-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-06 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 : 700.00 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: 63401 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 63288 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 63278 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 63278 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 63288 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 63246 maximum and minimum number of plane-waves per node : 63401 63246 maximum number of plane-waves: 63401 maximum index in each direction: IXMAX= 42 IYMAX= 27 IZMAX= 20 IXMIN= -42 IYMIN= -27 IZMIN= -20 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 WARNING: aliasing errors must be expected set NGX to 180 to avoid them WARNING: aliasing errors must be expected set NGY to 112 to avoid them WARNING: aliasing errors must be expected set NGZ to 84 to avoid them 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 520223. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 369381. kBytes fftplans : 8708. kBytes grid : 43057. kBytes one-center: 1054. kBytes wavefun : 68023. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 85 NGY = 55 NGZ = 41 (NGX =256 NGY =168 NGZ =128) gives a total of 191675 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 683 (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 : 4224 total energy-change (2. order) : 0.4805594E+04 (-0.3325221E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02188069 eigenvalues EBANDS = -333.74050392 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4805.59350211 eV energy without entropy = 4805.61538280 energy(sigma->0) = 4805.60444245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5120185E+04 (-0.4993676E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5453.94707724 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -314.59119052 eV energy without entropy = -314.59119052 energy(sigma->0) = -314.59119052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.4271479E+03 (-0.4253598E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5881.09496218 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -741.73907546 eV energy without entropy = -741.73907546 energy(sigma->0) = -741.73907546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) :-0.9649789E+01 (-0.9622953E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5890.74475133 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.38886461 eV energy without entropy = -751.38886461 energy(sigma->0) = -751.38886461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.5377213E+00 (-0.5375469E+00) number of electron 559.9999895 magnetization augmentation part 42.6805805 magnetization Broyden mixing: rms(total) = 0.13266E+02 rms(broyden)= 0.13266E+02 rms(prec ) = 0.13770E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5891.28247260 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.92658588 eV energy without entropy = -751.92658588 energy(sigma->0) = -751.92658588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7772424E+02 (-0.3249686E+02) number of electron 559.9999910 magnetization augmentation part 35.3840014 magnetization Broyden mixing: rms(total) = 0.76762E+01 rms(broyden)= 0.76761E+01 rms(prec ) = 0.77213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7235 1.7235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13881.92707708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.09760690 PAW double counting = 41963.81353355 -41604.19082137 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5002.03484128 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.20234728 eV energy without entropy = -674.20234728 energy(sigma->0) = -674.20234728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1973961E-01 (-0.2155105E+01) number of electron 559.9999910 magnetization augmentation part 35.0105286 magnetization Broyden mixing: rms(total) = 0.12428E+01 rms(broyden)= 0.12428E+01 rms(prec ) = 0.12968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 1.1380 1.6741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14053.98801745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.52417445 PAW double counting = 61868.11104806 -61510.72375494 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4840.18478901 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.22208689 eV energy without entropy = -674.22208689 energy(sigma->0) = -674.22208689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.1693224E+00 (-0.1243301E+00) number of electron 559.9999909 magnetization augmentation part 35.2559567 magnetization Broyden mixing: rms(total) = 0.40344E+00 rms(broyden)= 0.40344E+00 rms(prec ) = 0.44844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 1.0693 2.0574 1.5107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14066.67615922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.45982059 PAW double counting = 64936.47470485 -64579.87922014 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4827.47116254 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.05276447 eV energy without entropy = -674.05276447 energy(sigma->0) = -674.05276447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5073388E-02 (-0.2387973E-01) number of electron 559.9999909 magnetization augmentation part 35.2081818 magnetization Broyden mixing: rms(total) = 0.10446E+00 rms(broyden)= 0.10446E+00 rms(prec ) = 0.12787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 2.3819 1.6425 1.0949 1.0949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14109.34450243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.43621596 PAW double counting = 66473.04926493 -66117.50578659 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4786.72213494 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.04769108 eV energy without entropy = -674.04769108 energy(sigma->0) = -674.04769108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.7333763E-02 (-0.5734463E-02) number of electron 559.9999909 magnetization augmentation part 35.1812608 magnetization Broyden mixing: rms(total) = 0.53448E-01 rms(broyden)= 0.53447E-01 rms(prec ) = 0.64330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 2.3048 2.0034 1.2237 1.1780 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.87758346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.18000494 PAW double counting = 66784.35887595 -66428.90121306 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4775.85436120 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.05502484 eV energy without entropy = -674.05502484 energy(sigma->0) = -674.05502484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2651854E-02 (-0.1186064E-02) number of electron 559.9999909 magnetization augmentation part 35.1904953 magnetization Broyden mixing: rms(total) = 0.25463E-01 rms(broyden)= 0.25463E-01 rms(prec ) = 0.33715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5661 2.5347 2.2318 1.4345 1.0400 1.0779 1.0779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14123.08865662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.25195629 PAW double counting = 66726.21500126 -66370.63252790 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4773.84270173 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.05767670 eV energy without entropy = -674.05767670 energy(sigma->0) = -674.05767670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2666639E-03 (-0.4159146E-03) number of electron 559.9999909 magnetization augmentation part 35.1904953 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.41261950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.40348207 PAW double counting = 66712.02031367 -66356.39866491 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4770.70970670 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.05794336 eV energy without entropy = -674.05794336 energy(sigma->0) = -674.05794336 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -34.9279 4 -34.9279 5 -34.8729 6 -34.8729 7 -34.8729 8 -34.8729 9 -39.3429 10 -39.2666 11 -38.7725 12 -38.7725 13 -38.6820 14 -38.6820 15 -38.6820 16 -38.6820 17 -94.8001 18 -94.8001 19 -94.8001 20 -94.8001 21 -94.5626 22 -94.5626 23 -94.5626 24 -94.5626 25 -93.8959 26 -93.8959 27 -93.6387 28 -93.6387 29 -93.2084 30 -93.2084 31 -93.2084 32 -93.2084 33 -74.0634 34 -74.0634 35 -74.0634 36 -74.0634 37 -74.2029 38 -74.2029 39 -74.2029 40 -74.2029 41 -74.3612 42 -74.3612 43 -74.3612 44 -74.3612 45 -74.5034 46 -74.5034 47 -74.5034 48 -74.5034 49 -74.3345 50 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=-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 5715.74537 4155.04972 4257.93880 -0.00005 -0.00008 122.34933 E(xc) -2509.26680 -2513.00717 -2515.74807 0.00032 0.00003 0.13617 Local -8623.39012 -4905.13154 -4739.15863 0.00314 0.00010 -231.76312 n-local -679.20856 -689.96563 -690.20936 0.00416 -0.00552 -0.77798 augment 151.73044 165.06457 169.55617 0.00129 0.00020 1.10905 Kinetic 10086.18286 10308.84765 10398.58256 0.07335 0.00364 13.67927 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 2.80755 13.52599 10.23508 0.00000 0.00000 7.54188 in kB 2.98796 14.39516 10.89277 0.00000 0.00000 8.02652 external pressure = 9.43 kB 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energy(sigma->0) = -686.20145983 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1698164E+01 (-0.4677017E+02) number of electron 560.0000025 magnetization augmentation part 35.5883775 magnetization free energy = -0.672359512623E+03 energy without entropy= -0.672359512623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5773242E+00 (-0.1480417E+01) number of electron 560.0000024 magnetization augmentation part 35.3809004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 1.0288 free energy = -0.672936836864E+03 energy without entropy= -0.672936836864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2740542E+00 (-0.1207821E+00) number of electron 560.0000024 magnetization augmentation part 35.1242960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4882 1.1471 1.8293 free energy = -0.672662782705E+03 energy without entropy= -0.672662782705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.6329141E-01 (-0.2382519E-01) number of electron 560.0000024 magnetization augmentation part 35.1813822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 2.5041 1.0011 1.0011 free energy = -0.672599491290E+03 energy without entropy= -0.672599491290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4611848E-02 (-0.5349765E-02) number of electron 560.0000024 magnetization augmentation part 35.1940423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 2.5068 1.1587 1.1587 0.8676 free energy = -0.672594879443E+03 energy without entropy= -0.672594879443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7574028E-03 (-0.1571510E-02) number of electron 560.0000024 magnetization augmentation part 35.1937492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.5458 1.2891 1.2891 0.9236 0.9236 free energy = -0.672594122040E+03 energy without entropy= -0.672594122040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.6086429E-03 (-0.2036998E-03) number of electron 560.0000024 magnetization augmentation part 35.1937492 magnetization free energy = -0.672593513397E+03 energy without entropy= -0.672593513397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1987 2 -35.1987 3 -34.8583 4 -34.8583 5 -34.9905 6 -34.9905 7 -34.9905 8 -34.9905 9 -39.0025 10 -38.8676 11 -38.9991 12 -38.9991 13 -38.9429 14 -38.9429 15 -38.9429 16 -38.9429 17 -95.0831 18 -95.0831 19 -95.0831 20 -95.0831 21 -94.7689 22 -94.7689 23 -94.7689 24 -94.7689 25 -93.8059 26 -93.8059 27 -93.4045 28 -93.4045 29 -93.3049 30 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8.19879 0.926855 0.099951 -0.186262 7.69674 2.17454 8.17125 0.926855 -0.099951 -0.186262 11.21616 2.17454 1.37446 -0.926855 -0.099951 0.186262 19.66808 6.51666 1.92988 -1.232149 2.395522 2.118621 18.93952 6.51666 7.67091 1.232149 2.395522 -2.118621 9.09217 1.61516 7.64337 1.232149 -2.395522 -2.118621 9.82073 1.61516 1.90234 -1.232149 -2.395522 2.118621 20.44135 1.75656 6.23160 1.327839 -0.772553 0.013578 18.16625 1.75656 3.36918 -1.327839 -0.772553 -0.013578 8.31890 6.37526 3.34165 -1.327839 0.772553 -0.013578 10.59400 6.37526 6.20407 1.327839 0.772553 0.013578 19.00032 1.58924 6.64493 -2.445399 -2.181825 2.017357 19.60727 1.58924 2.95585 2.445399 -2.181825 -2.017357 9.75992 6.54257 2.92832 2.445399 2.181825 -2.017357 9.15298 6.54257 6.61740 -2.445399 2.181825 2.017357 3.68569 2.05774 3.11432 -0.091891 -0.215123 -0.068038 15.22721 2.05774 6.43139 0.091891 -0.215123 0.068038 25.07456 6.07407 6.45893 0.091891 0.215123 0.068038 13.53304 6.07407 3.14186 -0.091891 0.215123 -0.068038 22.49051 3.31322 2.85253 -0.890632 0.074742 -0.578663 16.11709 3.31322 6.74825 0.890632 0.074742 0.578663 6.26974 4.81860 6.72072 0.890632 -0.074742 0.578663 12.64316 4.81860 2.82500 -0.890632 -0.074742 -0.578663 12.99512 0.00000 7.67109 -0.271367 0.000000 0.242965 5.91778 0.00000 1.87463 0.271367 -0.000000 -0.242965 12.07088 0.00000 8.99114 0.161173 0.000000 0.627158 6.84202 0.00000 0.55457 -0.161173 -0.000000 -0.627158 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.6372161880 eV energy without entropy= -684.6372161880 energy(sigma->0) = -684.63721619 d Force =-0.1876784E+01[-0.709E+01, 0.334E+01] d Energy =-0.1564244E+01-0.313E+00 d Force = 0.1415107E+03[ 0.115E+03, 0.168E+03] d Ewald = 0.6776590E+02 0.737E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.564244 1 .order 1.764638 -3.482333 7.011608 (g-gl).g = 0.348E+01 g.g = 0.348E+01 gl.gl = 0.000E+00 g(Force) = 0.333E+01 g(Stress)= 0.152E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.35818 (harmonic = 0.33184) maximal distance =0.02303326 next E = -686.834323 (d E = -0.63286) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2121383E+01 (-0.1929415E+02) number of electron 559.9999979 magnetization augmentation part 34.9853502 magnetization free energy = -0.674715505304E+03 energy without entropy= -0.674715505304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1272041E+00 (-0.6191601E+00) number of electron 559.9999980 magnetization augmentation part 35.1567097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 1.3469 free energy = -0.674842709430E+03 energy without entropy= -0.674842709430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.9935021E-01 (-0.5240743E-01) number of electron 559.9999979 magnetization augmentation part 35.2605929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 1.0308 1.9588 free energy = -0.674743359219E+03 energy without entropy= -0.674743359219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1511281E-01 (-0.1071972E-01) number of electron 559.9999979 magnetization augmentation part 35.2016735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 2.0874 1.0482 1.0482 free energy = -0.674728246409E+03 energy without entropy= -0.674728246409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8537944E-03 (-0.9966867E-03) number of electron 559.9999979 magnetization augmentation part 35.2016735 magnetization free energy = -0.674727392614E+03 energy without entropy= -0.674727392614E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2304 2 -35.2304 3 -34.8821 4 -34.8821 5 -34.9217 6 -34.9218 7 -34.9217 8 -34.9218 9 -39.2006 10 -39.0801 11 -38.8635 12 -38.8635 13 -38.7894 14 -38.7894 15 -38.7894 16 -38.7894 17 -94.9012 18 -94.9012 19 -94.9012 20 -94.9012 21 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2.00000 277 -0.5111 2.00000 278 -0.4928 2.00000 279 -0.4594 2.00000 280 -0.4093 2.00000 281 4.2711 0.00000 282 4.9406 0.00000 283 5.5308 0.00000 284 5.8722 0.00000 285 5.9153 0.00000 286 6.2288 0.00000 287 6.4627 0.00000 288 6.4812 0.00000 289 6.4986 0.00000 290 6.5080 0.00000 291 6.9028 0.00000 292 7.0261 0.00000 293 7.0753 0.00000 294 7.1692 0.00000 295 7.2169 0.00000 296 7.2469 0.00000 297 7.3492 0.00000 298 7.3795 0.00000 299 7.4234 0.00000 300 7.5662 0.00000 301 7.5983 0.00000 302 7.6136 0.00000 303 7.6510 0.00000 304 7.6700 0.00000 305 7.7055 0.00000 306 7.7332 0.00000 307 7.8290 0.00000 308 7.8375 0.00000 309 7.8505 0.00000 310 7.8650 0.00000 311 7.9407 0.00000 312 7.9670 0.00000 313 7.9858 0.00000 314 8.0412 0.00000 315 8.1141 0.00000 316 8.1509 0.00000 317 8.1796 0.00000 318 8.1820 0.00000 319 8.1896 0.00000 320 8.1966 0.00000 321 8.2651 0.00000 322 8.2693 0.00000 323 8.2758 0.00000 324 8.3672 0.00000 325 8.3835 0.00000 326 8.3837 0.00000 327 8.4221 0.00000 328 8.4550 0.00000 329 8.5223 0.00000 330 8.5263 0.00000 331 8.5465 0.00000 332 8.5701 0.00000 333 8.6551 0.00000 334 8.7040 0.00000 335 8.7105 0.00000 336 8.7564 0.00000 337 8.7816 0.00000 338 8.8437 0.00000 339 8.8502 0.00000 340 8.8770 0.00000 341 8.8863 0.00000 342 8.9419 0.00000 343 8.9814 0.00000 344 8.9932 0.00000 345 9.0431 0.00000 346 9.0878 0.00000 347 9.1110 0.00000 348 9.1149 0.00000 349 9.1177 0.00000 350 9.2008 0.00000 351 9.2224 0.00000 352 9.2889 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9512 2.00000 2 -27.9512 2.00000 3 -27.6548 2.00000 4 -27.6548 2.00000 5 -27.6470 2.00000 6 -27.6470 2.00000 7 -27.6211 2.00000 8 -27.6211 2.00000 9 -23.3546 2.00000 10 -23.3464 2.00000 11 -23.2925 2.00000 12 -23.2875 2.00000 13 -23.0640 2.00000 14 -23.0556 2.00000 15 -23.0028 2.00000 16 -22.9981 2.00000 17 -21.0574 2.00000 18 -21.0461 2.00000 19 -21.0427 2.00000 20 -21.0315 2.00000 21 -19.9701 2.00000 22 -19.9153 2.00000 23 -19.9127 2.00000 24 -19.8990 2.00000 25 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25.04035 6.06624 6.39837 0.159404 -0.165187 0.028908 13.52448 6.06624 3.11013 -0.159404 -0.165187 -0.028908 22.46057 3.31585 2.80017 -0.075759 -0.261145 -0.084157 16.10427 3.31585 6.70833 0.075759 -0.261145 0.084157 6.26349 4.78989 6.69847 0.075759 0.261145 0.084157 12.61980 4.78989 2.79031 -0.075759 0.261145 -0.084157 12.97888 0.00000 7.60949 -0.219642 0.000000 0.503777 5.90442 0.00000 1.87928 0.219642 0.000000 -0.503777 12.02772 0.00000 8.97024 0.445872 0.000000 -0.271965 6.85557 0.00000 0.51853 -0.445872 0.000000 0.271965 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.8346289328 eV energy without entropy= -686.8346289328 energy(sigma->0) = -686.83462893 d Force = 0.2313667E+01[ 0.958E-01, 0.453E+01] d Energy = 0.2197413E+01 0.116E+00 d Force =-0.8411834E+02[-0.951E+02,-0.731E+02] d Ewald =-0.3708270E+02-0.470E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6381504E+00 (-0.1197114E+02) number of electron 560.0000076 magnetization augmentation part 35.3940342 magnetization free energy = -0.675366396836E+03 energy without entropy= -0.675366396836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3548859E-01 (-0.3196694E+00) number of electron 560.0000075 magnetization augmentation part 35.0912732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 1.1785 free energy = -0.675330908248E+03 energy without entropy= -0.675330908248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7676598E-01 (-0.2616822E-01) number of electron 560.0000075 magnetization augmentation part 34.9652530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5477 1.1513 1.9441 free energy = -0.675254142270E+03 energy without entropy= -0.675254142270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1206745E-01 (-0.5996813E-02) number of electron 560.0000075 magnetization augmentation part 35.0525955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 2.5168 1.0509 1.0509 free energy = -0.675242074816E+03 energy without entropy= -0.675242074816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4490019E-03 (-0.8785971E-03) number of electron 560.0000075 magnetization augmentation part 35.0525955 magnetization free energy = -0.675241625814E+03 energy without entropy= -0.675241625814E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3250 2 -35.3250 3 -34.9755 4 -34.9755 5 -34.9531 6 -34.9531 7 -34.9531 8 -34.9531 9 -39.5025 10 -39.3407 11 -38.9887 12 -38.9887 13 -38.7526 14 -38.7526 15 -38.7526 16 -38.7526 17 -95.0197 18 -95.0197 19 -95.0197 20 -95.0197 21 -94.7228 22 -94.7228 23 -94.7228 24 -94.7228 25 -93.8104 26 -93.8104 27 -93.5664 28 -93.5664 29 -93.2342 30 -93.2342 31 -93.2342 32 -93.2342 33 -74.1531 34 -74.1531 35 -74.1531 36 -74.1531 37 -74.3167 38 -74.3167 39 -74.3167 40 -74.3167 41 -74.4918 42 -74.4918 43 -74.4918 44 -74.4918 45 -74.7444 46 -74.7444 47 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----------------------------------------------------------------------------------------------- -.836E-10 -.638E-10 -.243E-09 -.558E-12 -.248E-12 0.270E-12 -.311E-13 -.178E-14 -.107E-13 -.918E-11 -.266E-11 0.262E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29508 0.00000 4.02864 0.169650 -0.000000 -0.005610 5.61419 0.00000 5.53783 -0.169650 -0.000000 0.005610 3.06961 0.00000 8.94248 0.085703 -0.000000 -0.031766 15.83966 0.00000 0.62399 -0.085703 -0.000000 0.031766 22.86179 4.99503 8.12160 -0.000262 -0.003096 -0.078235 15.73605 4.99503 1.50466 0.000262 -0.003096 0.078235 5.89177 3.15535 1.47476 0.000262 0.003096 0.078235 13.01750 3.15535 8.09171 -0.000262 0.003096 -0.078235 9.45464 0.00000 4.78324 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.53250 4.07519 4.76829 -0.000000 -0.000000 -0.000000 14.37678 4.07519 4.79818 0.000000 -0.000000 -0.000000 19.49767 4.05269 2.41543 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0.025414 19.66221 6.54290 1.96140 0.190125 -0.562477 0.170983 18.93564 6.54290 7.66485 -0.190125 -0.562477 -0.170983 9.09135 1.60748 7.63496 -0.190125 0.562477 -0.170983 9.81792 1.60748 1.93151 0.190125 0.562477 0.170983 20.44927 1.75494 6.24630 0.429826 -0.246685 0.002296 18.14857 1.75494 3.37996 -0.429826 -0.246685 -0.002296 8.30429 6.39545 3.35007 -0.429826 0.246685 -0.002296 10.60499 6.39545 6.21640 0.429826 0.246685 0.002296 18.97389 1.58516 6.68334 -0.055561 0.330314 0.312321 19.62395 1.58516 2.94292 0.055561 0.330314 -0.312321 9.77967 6.56523 2.91303 0.055561 -0.330314 -0.312321 9.12961 6.56523 6.65344 -0.055561 -0.330314 0.312321 3.68114 2.06447 3.11931 -0.009875 -0.093271 0.010370 15.22813 2.06447 6.44716 0.009875 -0.093271 -0.010370 25.07241 6.08592 6.47706 0.009875 0.093271 -0.010370 13.52543 6.08592 3.14920 -0.009875 0.093271 0.010370 22.47675 3.31540 2.85690 -0.226868 -0.043305 -0.118992 16.12109 3.31540 6.76936 0.226868 -0.043305 0.118992 6.27680 4.83499 6.73946 0.226868 0.043305 0.118992 12.63247 4.83499 2.82701 -0.226868 0.043305 -0.118992 12.98629 0.00000 7.70007 0.159035 -0.000000 -0.082920 5.92298 0.00000 1.86640 -0.159035 -0.000000 0.082920 12.07987 0.00000 9.00748 0.020202 -0.000000 -0.031659 6.82941 0.00000 0.55899 -0.020202 -0.000000 0.031659 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.2306861323 eV energy without entropy= -687.2306861323 energy(sigma->0) = -687.23068613 d Force = 0.3714676E+00[-0.380E+00, 0.112E+01] d Energy = 0.3960572E+00-0.246E-01 d Force = 0.3384004E+02[ 0.323E+02, 0.353E+02] d Ewald =-0.4280948E+02 0.766E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.396057 1 .order -0.399562 -1.229340 0.430217 (g-gl).g = 0.147E+01 g.g = 0.143E+01 gl.gl = 0.348E+01 g(Force) = 0.135E+01 g(Stress)= 0.813E-01 ortho =-0.434E-01 gamma = 0.42274 trial = 0.87164 opt step = 0.64568 (harmonic = 0.64568) maximal distance =0.03790499 next E = -687.289954 (d E = -0.45533) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.3442687E-01 (-0.7986727E+00) number of electron 560.0000049 magnetization augmentation part 35.0051061 magnetization free energy = -0.675276501685E+03 energy without entropy= -0.675276501685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5415483E-02 (-0.2122524E-01) number of electron 560.0000049 magnetization augmentation part 35.0842048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 1.3186 free energy = -0.675271086202E+03 energy without entropy= -0.675271086202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4952134E-02 (-0.1882331E-02) number of electron 560.0000050 magnetization augmentation part 35.1158376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 1.0714 1.9225 free energy = -0.675266134068E+03 energy without entropy= -0.675266134068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5981187E-03 (-0.4019853E-03) number of electron 560.0000050 magnetization augmentation part 35.1158376 magnetization free energy = -0.675265535949E+03 energy without entropy= -0.675265535949E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3184 2 -35.3184 3 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2927990 Edisp (eV): -12.01953 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.53267 1134.53267 1134.53267 Ewald -5226.87903 -7667.45986 -8021.21344 0.00000 -0.00000 145.92332 Hartree 5706.48830 4134.88742 4239.40764 -0.00002 -0.00004 127.68722 E(xc) -2506.53160 -2510.71106 -2512.99420 0.00033 0.00003 0.40911 Local -8630.97839 -4846.30227 -4684.10493 0.00327 0.00003 -274.37451 n-local -683.81025 -692.40391 -694.40963 0.00417 -0.00509 -0.26574 augment 150.29935 164.45107 168.32206 -0.00115 -0.00009 0.70813 Kinetic 10069.69099 10298.76805 10377.55709 0.07459 0.00317 1.98004 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.26220 -13.90581 -14.12270 -0.00000 0.00000 0.07169 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-0.156804 0.300323 0.364299 19.61728 1.57466 2.93438 0.156804 0.300323 -0.364299 9.77391 6.56415 2.90968 0.156804 -0.300323 -0.364299 9.12863 6.56415 6.63665 -0.156804 -0.300323 0.364299 3.68181 2.05800 3.11437 -0.048592 -0.022286 0.000170 15.22073 2.05800 6.43196 0.048592 -0.022286 -0.000170 25.06410 6.08081 6.45666 0.048592 0.022286 -0.000170 13.52518 6.08081 3.13907 -0.048592 0.022286 0.000170 22.47256 3.31551 2.84219 -0.189251 -0.098986 -0.110543 16.11673 3.31551 6.75354 0.189251 -0.098986 0.110543 6.27335 4.82331 6.72884 0.189251 0.098986 0.110543 12.62919 4.82331 2.81749 -0.189251 0.098986 -0.110543 12.98437 0.00000 7.67660 0.060116 0.000000 0.070173 5.91817 0.00000 1.86973 -0.060116 0.000000 -0.070173 12.06635 0.00000 8.99782 0.133938 0.000000 -0.088009 6.83619 0.00000 0.54851 -0.133938 0.000000 0.088009 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.2850641067 eV energy without entropy= -687.2850641067 energy(sigma->0) = -687.28506411 d Force = 0.4819415E-01[-0.179E-02, 0.982E-01] d Energy = 0.5437797E-01-0.618E-02 d Force =-0.8438288E+01[-0.853E+01,-0.834E+01] d Ewald = 0.1135396E+02-0.198E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3402122E+00 (-0.9848391E+01) number of electron 560.0000054 magnetization augmentation part 35.2593105 magnetization free energy = -0.675606346301E+03 energy without entropy= -0.675606346301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6556458E-01 (-0.2527789E+00) number of electron 560.0000053 magnetization augmentation part 35.0850758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 1.0627 free energy = -0.675671910882E+03 energy without entropy= -0.675671910882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4512295E-01 (-0.1121077E-01) number of electron 560.0000053 magnetization augmentation part 35.0646296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 1.0694 1.8056 free energy = -0.675626787932E+03 energy without entropy= -0.675626787932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.8230768E-02 (-0.4578732E-02) number of electron 560.0000053 magnetization augmentation part 35.0988310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 2.1773 1.0244 1.0244 free energy = -0.675618557164E+03 energy without entropy= -0.675618557164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.4342115E-03 (-0.7414720E-03) number of electron 560.0000053 magnetization augmentation part 35.0988310 magnetization free energy = -0.675618122953E+03 energy without entropy= -0.675618122953E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3014 2 -35.3014 3 -34.9821 4 -34.9821 5 -34.9924 6 -34.9924 7 -34.9924 8 -34.9924 9 -39.3315 10 -39.2876 11 -39.0181 12 -39.0181 13 -38.8850 14 -38.8850 15 -38.8850 16 -38.8850 17 -94.9348 18 -94.9348 19 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-.253E+01 -.566E-02 0.259E-06 -.463E-02 0.303E+01 0.465E-06 -.804E+02 -.295E+01 0.833E-12 0.888E+02 -.287E+00 0.000E+00 -.816E+01 0.464E-02 -.172E-06 0.349E-02 -.303E+01 -.465E-06 0.804E+02 0.295E+01 -.148E-12 -.888E+02 0.287E+00 0.000E+00 0.816E+01 -.464E-02 0.172E-06 -.349E-02 ----------------------------------------------------------------------------------------------- -.119E-09 -.990E-10 -.224E-09 0.120E-12 -.196E-12 -.441E-12 0.888E-15 0.258E-13 -.533E-14 0.461E-11 -.451E-11 0.184E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30700 0.00000 4.04419 0.079257 0.000000 0.033268 5.61430 0.00000 5.54360 -0.079257 0.000000 -0.033268 3.08466 0.00000 8.94384 0.009653 0.000000 -0.018367 15.83665 0.00000 0.64395 -0.009653 0.000000 0.018367 22.87319 5.00752 8.14294 0.001663 -0.005828 -0.060153 15.73714 5.00752 1.52865 -0.001663 -0.005828 0.060153 5.89263 3.16227 1.48675 -0.001663 0.005828 0.060153 13.02868 3.16227 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25.08587 6.09625 6.50692 -0.081371 0.030489 -0.072104 13.52446 6.09625 3.16468 0.081371 0.030489 0.072104 22.47579 3.31366 2.88024 0.154173 -0.058154 0.082506 16.13454 3.31366 6.79135 -0.154173 -0.058154 -0.082506 6.29003 4.85613 6.74946 -0.154173 0.058154 -0.082506 12.63128 4.85613 2.83834 0.154173 0.058154 0.082506 12.99331 0.00000 7.72815 0.184626 0.000000 -0.339882 5.92800 0.00000 1.85965 -0.184626 0.000000 0.339882 12.10561 0.00000 9.00932 -0.205620 0.000000 0.126126 6.81569 0.00000 0.57848 0.205620 0.000000 -0.126126 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5694849756 eV energy without entropy= -687.5694849756 energy(sigma->0) = -687.56948498 d Force = 0.2771587E+00[-0.199E+00, 0.754E+00] d Energy = 0.2844209E+00-0.726E-02 d Force =-0.1126578E+03[-0.114E+03,-0.111E+03] d Ewald =-0.1487477E+03 0.361E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.284421 1 .order -0.279959 -0.760080 0.200162 (g-gl).g = 0.121E+01 g.g = 0.121E+01 gl.gl = 0.143E+01 g(Force) = 0.118E+01 g(Stress)= 0.231E-01 ortho =-0.392E-02 gamma = 0.84400 trial = 0.63194 opt step = 0.50307 (harmonic = 0.50021) maximal distance =0.03230250 next E = -687.589856 (d E = -0.30479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.6713889E-02 (-0.4108004E+00) number of electron 560.0000055 magnetization augmentation part 35.0661515 magnetization free energy = -0.675625271053E+03 energy without entropy= -0.675625271053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1529762E-02 (-0.1079149E-01) number of electron 560.0000056 magnetization augmentation part 35.1057391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 0.8779 free energy = -0.675626800816E+03 energy without entropy= -0.675626800816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1796985E-02 (-0.3857312E-03) number of electron 560.0000056 magnetization augmentation part 35.1076736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 1.1075 1.8583 free energy = -0.675625003831E+03 energy without entropy= -0.675625003831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.5494255E-03 (-0.2656410E-03) number of electron 560.0000056 magnetization augmentation part 35.1076736 magnetization free energy = -0.675624454406E+03 energy without entropy= -0.675624454406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2977 2 -35.2977 3 -34.9807 4 -34.9807 5 -34.9869 6 -34.9869 7 -34.9869 8 -34.9869 9 -39.3278 10 -39.2811 11 -39.0022 12 -39.0022 13 -38.8598 14 -38.8598 15 -38.8598 16 -38.8598 17 -94.9549 18 -94.9549 19 -94.9549 20 -94.9549 21 -94.6912 22 -94.6912 23 -94.6912 24 -94.6912 25 -93.8374 26 -93.8374 27 -93.6412 28 -93.6412 29 -93.2726 30 -93.2726 31 -93.2726 32 -93.2726 33 -74.2549 34 -74.2548 35 -74.2549 36 -74.2548 37 -74.4843 38 -74.4843 39 -74.4843 40 -74.4843 41 -74.4827 42 -74.4827 43 -74.4827 44 -74.4827 45 -74.4880 46 -74.4879 47 -74.4880 48 -74.4879 49 -74.3257 50 -74.3257 51 -74.3257 52 -74.3257 53 -74.3885 54 -74.3885 55 -74.3885 56 -74.3885 57 -74.4792 58 -74.4791 59 -74.4792 60 -74.4791 61 -73.9802 62 -73.9802 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30357 0.00000 4.03871 0.092362 -0.000000 0.025885 5.61391 0.00000 5.54063 -0.092362 0.000000 -0.025885 3.08032 0.00000 8.94129 0.025125 0.000000 -0.019159 15.83716 0.00000 0.63805 -0.025125 0.000000 0.019159 22.86946 5.00346 8.13474 0.001789 -0.002293 -0.063421 15.73658 5.00346 1.52138 -0.001789 -0.002293 0.063421 5.89230 3.16001 1.48299 -0.001789 0.002293 0.063421 13.02518 3.16001 8.09635 0.001789 0.002293 -0.063421 9.45874 0.00000 4.78967 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.53660 4.08173 4.77047 -0.000000 0.000000 0.000000 14.38088 4.08173 4.80887 -0.000000 0.000000 0.000000 19.49935 4.05792 2.43036 -0.056431 -0.062797 0.008290 19.10669 4.05792 7.22576 0.056431 -0.062797 -0.008290 9.26241 4.10555 7.18737 0.056431 0.062797 -0.008290 9.65507 4.10555 2.39197 -0.056431 0.062797 0.008290 21.19688 5.40070 4.99378 0.194054 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0.024456 0.172509 0.119796 20.78044 4.38497 4.01683 -0.019634 0.038849 -0.003854 17.82560 4.38497 5.63929 0.019634 0.038849 0.003854 7.98132 3.77850 5.60090 0.019634 -0.038849 0.003854 10.93616 3.77850 3.97844 -0.019634 -0.038849 -0.003854 20.65662 5.10522 6.34293 -0.086984 -0.012224 -0.008723 17.94942 5.10522 3.31320 0.086984 -0.012224 0.008723 8.10514 3.05825 3.27481 0.086984 0.012224 0.008723 10.81234 3.05825 6.30453 -0.086984 0.012224 -0.008723 20.76855 6.77352 4.56815 0.033421 -0.311702 0.054019 17.83749 6.77352 5.08797 -0.033421 -0.311702 -0.054019 7.99321 1.38995 5.04958 -0.033421 0.311702 -0.054019 10.92427 1.38995 4.52976 0.033421 0.311702 0.054019 20.35478 1.39912 9.23763 0.037621 0.229000 0.115637 18.25126 1.39912 0.41849 -0.037621 0.229000 -0.115637 8.40698 6.76435 0.38010 -0.037621 -0.229000 -0.115637 10.51050 6.76435 9.19924 0.037621 -0.229000 0.115637 21.07769 3.00614 1.58709 0.001114 -0.050434 -0.027505 17.52835 3.00614 8.06903 -0.001114 -0.050434 0.027505 7.68407 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0.135328 0.000000 -0.081380 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5897819487 eV energy without entropy= -687.5897819487 energy(sigma->0) = -687.58978195 d Force = 0.2012009E-01[-0.405E-03, 0.406E-01] d Energy = 0.2029697E-01-0.177E-03 d Force = 0.2312663E+02[ 0.231E+02, 0.232E+02] d Ewald = 0.3048919E+02-0.736E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8961679E-01 (-0.2459624E+01) number of electron 560.0000081 magnetization augmentation part 35.2378876 magnetization free energy = -0.675714620619E+03 energy without entropy= -0.675714620619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3614744E-01 (-0.7537655E-01) number of electron 560.0000081 magnetization augmentation part 35.1884337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2024 1.2024 free energy = -0.675750768059E+03 energy without entropy= -0.675750768059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1292199E-01 (-0.3127628E-02) number of electron 560.0000081 magnetization augmentation part 35.1943426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5343 1.0376 2.0311 free energy = -0.675737846072E+03 energy without entropy= -0.675737846072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1728692E-02 (-0.1254979E-02) number of electron 560.0000081 magnetization augmentation part 35.2051227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 2.4412 1.0810 1.0810 free energy = -0.675736117380E+03 energy without entropy= -0.675736117380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2122833E-03 (-0.2029753E-03) number of electron 560.0000081 magnetization augmentation part 35.2051227 magnetization free energy = -0.675735905097E+03 energy without entropy= -0.675735905097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3556 2 -35.3556 3 -35.0113 4 -35.0113 5 -35.0148 6 -35.0148 7 -35.0148 8 -35.0148 9 -39.4578 10 -39.3358 11 -39.0680 12 -39.0680 13 -38.8354 14 -38.8354 15 -38.8354 16 -38.8354 17 -94.9195 18 -94.9195 19 -94.9195 20 -94.9195 21 -94.6390 22 -94.6390 23 -94.6390 24 -94.6390 25 -93.8698 26 -93.8698 27 -93.6114 28 -93.6114 29 -93.3081 30 -93.3081 31 -93.3081 32 -93.3081 33 -74.2081 34 -74.2081 35 -74.2081 36 -74.2081 37 -74.3526 38 -74.3527 39 -74.3526 40 -74.3527 41 -74.4088 42 -74.4088 43 -74.4088 44 -74.4088 45 -74.5951 46 -74.5951 47 -74.5951 48 -74.5951 49 -74.3198 50 -74.3198 51 -74.3198 52 -74.3198 53 -74.3158 54 -74.3158 55 -74.3158 56 -74.3158 57 -74.5389 58 -74.5389 59 -74.5389 60 -74.5389 61 -74.0034 62 -74.0034 63 -74.0034 64 -74.0034 65 -76.5204 66 -76.5204 67 -75.9559 68 -75.9559 69 -75.1718 70 -75.1718 71 -75.1718 72 -75.1718 73 -74.8391 74 -74.8391 75 -74.8391 76 -74.8391 77 -75.1486 78 -75.1486 79 -75.1486 80 -75.1486 81 -75.1896 82 -75.1896 83 -75.1896 84 -75.1896 85 -75.4990 86 -75.4990 87 -39.7348 88 -39.7348 89 -40.6776 90 -40.6776 91 -38.5757 92 -38.5757 93 -40.4644 94 -40.4644 95 -38.2906 96 -38.2905 97 -38.2906 98 -38.2905 99 -38.8579 100 -38.8580 101 -38.8579 102 -38.8580 103 -38.1724 104 -38.1724 105 -38.1724 106 -38.1724 107 -38.9625 108 -38.9625 109 -38.9625 110 -38.9625 111 -38.8100 112 -38.8101 113 -38.8100 114 -38.8101 115 -39.2280 116 -39.2280 117 -39.2280 118 -39.2280 119 -38.6684 120 -38.6685 121 -38.6684 122 -38.6685 123 -38.5583 124 -38.5585 125 -38.5583 126 -38.5585 127 -38.9405 128 -38.9405 129 -39.1164 130 -39.1164 E-fermi : -0.2151 XC(G=0): -8.5291 alpha+bet : -7.7054 Fermi energy: -0.2150511996 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0765 2.00000 2 -28.0765 2.00000 3 -27.7511 2.00000 4 -27.7496 2.00000 5 -27.7463 2.00000 6 -27.7447 2.00000 7 -27.7396 2.00000 8 -27.7394 2.00000 9 -23.4350 2.00000 10 -23.4248 2.00000 11 -23.3740 2.00000 12 -23.3708 2.00000 13 -23.1481 2.00000 14 -23.1409 2.00000 15 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-0.019966 3.08409 0.00000 8.94229 0.005168 0.000000 -0.028656 15.82334 0.00000 0.64539 -0.005168 0.000000 0.028656 22.85645 5.01087 8.14067 -0.016989 -0.012879 -0.047539 15.72502 5.01087 1.53190 0.016989 -0.012879 0.047539 5.88800 3.16434 1.48946 0.016989 0.012879 0.047539 13.01943 3.16434 8.09823 -0.016989 0.012879 -0.047539 9.45372 0.00000 4.79384 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.53521 4.08760 4.77262 -0.000000 0.000000 -0.000000 14.37222 4.08760 4.81506 -0.000000 0.000000 -0.000000 19.48412 4.06154 2.43804 -0.042507 -0.039499 0.022798 19.09735 4.06154 7.23453 0.042507 -0.039499 -0.022798 9.26033 4.11367 7.19209 0.042507 0.039499 -0.022798 9.64710 4.11367 2.39560 -0.042507 0.039499 0.022798 21.18825 5.41971 5.00314 -0.251198 -0.460353 0.080565 17.39322 5.41971 4.66942 0.251198 -0.460353 -0.080565 7.55620 2.75550 4.62698 0.251198 0.460353 -0.080565 11.35123 2.75550 4.96070 -0.251198 0.460353 0.080565 16.97598 2.73726 9.45177 0.188347 -0.023592 -0.175039 21.60549 2.73726 0.22079 -0.188347 -0.023592 0.175039 11.76847 5.43795 0.17835 -0.188347 0.023592 0.175039 7.13896 5.43795 9.40933 0.188347 0.023592 -0.175039 3.95951 0.00000 2.62288 -0.034057 0.000000 0.016021 14.94792 0.00000 6.96481 0.034057 0.000000 -0.016021 2.25111 0.00000 5.91994 -0.118319 0.000000 -0.080194 16.65632 0.00000 3.66775 0.118319 0.000000 0.080194 23.08341 6.37808 1.39656 -0.044474 0.043338 0.028561 15.49806 6.37808 8.27600 0.044474 0.043338 -0.028561 5.66104 1.79713 8.23357 0.044474 -0.043338 -0.028561 13.24639 1.79713 1.35412 -0.044474 -0.043338 0.028561 20.38678 3.79240 8.79642 -0.089102 0.108824 -0.158458 18.19469 3.79240 0.87614 0.089102 0.108824 0.158458 8.35767 4.38281 0.83370 0.089102 -0.108824 0.158458 10.54976 4.38281 8.75398 -0.089102 -0.108824 -0.158458 20.76917 4.39715 4.02958 -0.001089 0.095602 -0.028138 17.81230 4.39715 5.64299 0.001089 0.095602 0.028138 7.97528 3.77805 5.60055 0.001089 -0.095602 0.028138 10.93215 3.77805 3.98714 -0.001089 -0.095602 -0.028138 20.64244 5.11501 6.34879 -0.049870 0.043356 0.081531 17.93903 5.11501 3.32378 0.049870 0.043356 -0.081531 8.10201 3.06020 3.28134 0.049870 -0.043356 -0.081531 10.80542 3.06020 6.30635 -0.049870 -0.043356 0.081531 20.75645 6.77285 4.58030 -0.177164 0.472604 -0.140295 17.82502 6.77285 5.09227 0.177164 0.472604 0.140295 7.98800 1.40235 5.04983 0.177164 -0.472604 0.140295 10.91943 1.40235 4.53786 -0.177164 -0.472604 -0.140295 20.34579 1.40983 9.25164 -0.110444 -0.243857 -0.025639 18.23568 1.40983 0.42093 0.110444 -0.243857 0.025639 8.39866 6.76538 0.37849 0.110444 0.243857 0.025639 10.50877 6.76538 9.20920 -0.110444 0.243857 -0.025639 21.06508 3.00722 1.59310 -0.046178 -0.020275 0.146144 17.51639 3.00722 8.07946 0.046178 -0.020275 -0.146144 7.67937 5.16798 8.03702 0.046178 0.020275 -0.146144 11.22806 5.16798 1.55066 -0.046178 0.020275 0.146144 22.67075 5.45269 5.09902 0.463172 0.030612 0.018205 15.91072 5.45269 4.57354 -0.463172 0.030612 -0.018205 6.07370 2.72251 4.53110 -0.463172 -0.030612 -0.018205 12.83373 2.72251 5.05658 0.463172 -0.030612 0.018205 3.39626 2.71455 0.18483 0.485583 -0.052025 0.002981 15.51117 2.71455 9.40285 -0.485583 -0.052025 -0.002981 25.34819 5.46066 9.44529 -0.485583 0.052025 -0.002981 13.23327 5.46066 0.22727 0.485583 0.052025 0.002981 0.61182 0.00000 2.05038 0.279929 0.000000 0.274078 18.29561 0.00000 7.53731 -0.279929 0.000000 -0.274078 9.73458 0.00000 6.93224 0.508328 0.000000 -0.479012 9.17285 0.00000 2.65545 -0.508328 0.000000 0.479012 3.67160 2.81160 6.22901 0.304488 0.300823 0.087600 15.23583 2.81160 3.35868 -0.304488 0.300823 -0.087600 25.07285 5.36361 3.40112 -0.304488 -0.300823 -0.087600 13.50862 5.36361 6.27145 0.304488 -0.300823 0.087600 20.05258 5.80706 1.49156 0.262448 0.018861 0.037940 18.52889 5.80706 8.18100 -0.262448 0.018861 -0.037940 8.69187 2.36814 8.13856 -0.262448 -0.018861 -0.037940 10.21556 2.36814 1.44912 0.262448 -0.018861 0.037940 19.58432 2.22995 6.28377 0.061830 0.322179 0.027815 18.99715 2.22995 3.38880 -0.061830 0.322179 -0.027815 9.16013 5.94526 3.34636 -0.061830 -0.322179 -0.027815 9.74730 5.94526 6.24133 0.061830 -0.322179 0.027815 3.60928 3.05289 3.26462 0.143150 -0.184306 0.020501 15.29815 3.05289 6.32307 -0.143150 -0.184306 -0.020501 25.13517 5.12232 6.36551 -0.143150 0.184306 -0.020501 13.44630 5.12232 3.30706 0.143150 0.184306 0.020501 12.04810 0.00000 8.03172 0.230062 0.000000 0.015113 6.85933 0.00000 1.55597 -0.230062 0.000000 -0.015113 1.57036 0.00000 2.28012 0.212621 0.000000 -0.152768 17.33707 0.00000 7.30756 -0.212621 0.000000 0.152768 0.14532 0.00000 2.90082 -0.192159 0.000000 0.224477 18.76211 0.00000 6.68686 0.192159 0.000000 -0.224477 10.70676 0.00000 7.24584 -0.244562 0.000000 0.245130 8.20067 0.00000 2.34185 0.244562 0.000000 -0.245130 9.18892 0.00000 7.72699 -0.226974 0.000000 0.320289 9.71851 0.00000 1.86070 0.226974 0.000000 -0.320289 4.33286 2.48139 6.91561 -0.179960 -0.004888 -0.149260 14.57457 2.48139 2.67207 0.179960 -0.004888 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0.180511 0.321306 19.61797 1.62826 2.94231 0.033675 0.180511 -0.321306 9.78095 6.54695 2.89987 0.033675 -0.180511 -0.321306 9.12648 6.54695 6.68782 -0.033675 -0.180511 0.321306 3.67819 2.07488 3.12420 0.055318 0.097666 0.080619 15.22924 2.07488 6.46349 -0.055318 0.097666 -0.080619 25.06626 6.10032 6.50593 -0.055318 -0.097666 -0.080619 13.51521 6.10032 3.16663 0.055318 -0.097666 0.080619 22.46092 3.31241 2.88205 -0.227848 0.062202 -0.118944 16.12055 3.31241 6.79051 0.227848 0.062202 0.118944 6.28353 4.86280 6.74807 0.227848 -0.062202 0.118944 12.62390 4.86280 2.83961 -0.227848 -0.062202 -0.118944 12.98781 0.00000 7.72272 0.107589 0.000000 -0.267863 5.91962 0.00000 1.86497 -0.107589 0.000000 0.267863 12.09521 0.00000 9.00948 -0.161314 0.000000 0.195546 6.81222 0.00000 0.57821 0.161314 0.000000 -0.195546 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6933148310 eV energy without entropy= -687.6933148310 energy(sigma->0) = -687.69331483 d Force = 0.9716773E-01[-0.503E-01, 0.245E+00] d Energy = 0.1035329E+00-0.637E-02 d Force =-0.7934321E+02[-0.804E+02,-0.783E+02] d Ewald =-0.8685400E+02 0.751E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.103533 1 .order -0.103212 -0.248258 0.041833 (g-gl).g = 0.385E+00 g.g = 0.408E+00 gl.gl = 0.121E+01 g(Force) = 0.402E+00 g(Stress)= 0.549E-02 ortho = 0.561E-02 gamma = 0.31920 trial = 0.60617 opt step = 0.51876 (harmonic = 0.51876) maximal distance =0.02018696 next E = -687.696011 (d E = -0.10623) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1173727E-02 (-0.5095510E-01) number of electron 560.0000078 magnetization augmentation part 35.1774150 magnetization free energy = -0.675737291107E+03 energy without entropy= -0.675737291107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6245456E-03 (-0.1593910E-02) number of electron 560.0000078 magnetization augmentation part 35.1854774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1371 1.1371 free energy = -0.675737915653E+03 energy without entropy= -0.675737915653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2729943E-03 (-0.5943908E-04) number of electron 560.0000078 magnetization augmentation part 35.1854774 magnetization free energy = -0.675737642658E+03 energy without entropy= -0.675737642658E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3556 2 -35.3556 3 -35.0094 4 -35.0094 5 -35.0134 6 -35.0134 7 -35.0134 8 -35.0134 9 -39.4470 10 -39.3256 11 -39.0632 12 -39.0632 13 -38.8311 14 -38.8311 15 -38.8311 16 -38.8311 17 -94.9256 18 -94.9256 19 -94.9256 20 -94.9256 21 -94.6434 22 -94.6434 23 -94.6434 24 -94.6434 25 -93.8667 26 -93.8667 27 -93.6165 28 -93.6165 29 -93.3043 30 -93.3043 31 -93.3043 32 -93.3043 33 -74.2161 34 -74.2161 35 -74.2161 36 -74.2161 37 -74.3753 38 -74.3753 39 -74.3753 40 -74.3753 41 -74.4214 42 -74.4214 43 -74.4214 44 -74.4214 45 -74.5772 46 -74.5772 47 -74.5772 48 -74.5772 49 -74.3186 50 -74.3186 51 -74.3186 52 -74.3186 53 -74.3250 54 -74.3250 55 -74.3250 56 -74.3250 57 -74.5297 58 -74.5297 59 -74.5297 60 -74.5297 61 -73.9981 62 -73.9981 63 -73.9981 64 -73.9981 65 -76.5227 66 -76.5227 67 -75.9611 68 -75.9611 69 -75.1680 70 -75.1680 71 -75.1680 72 -75.1680 73 -74.8385 74 -74.8385 75 -74.8385 76 -74.8385 77 -75.1426 78 -75.1426 79 -75.1426 80 -75.1426 81 -75.1865 82 -75.1865 83 -75.1865 84 -75.1865 85 -75.4924 86 -75.4924 87 -39.7342 88 -39.7342 89 -40.6725 90 -40.6725 91 -38.5934 92 -38.5934 93 -40.4393 94 -40.4393 95 -38.2992 96 -38.2991 97 -38.2992 98 -38.2991 99 -38.8371 100 -38.8372 101 -38.8371 102 -38.8372 103 -38.1746 104 -38.1746 105 -38.1746 106 -38.1746 107 -38.9548 108 -38.9547 109 -38.9548 110 -38.9547 111 -38.7905 112 -38.7906 113 -38.7905 114 -38.7906 115 -39.2079 116 -39.2080 117 -39.2079 118 -39.2080 119 -38.6720 120 -38.6720 121 -38.6720 122 -38.6720 123 -38.5438 124 -38.5440 125 -38.5438 126 -38.5440 127 -38.9409 128 -38.9409 129 -39.1109 130 -39.1109 E-fermi : -0.1043 XC(G=0): -8.5303 alpha+bet : -7.7063 Fermi energy: -0.1042612984 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0766 2.00000 2 -28.0766 2.00000 3 -27.7494 2.00000 4 -27.7478 2.00000 5 -27.7449 2.00000 6 -27.7432 2.00000 7 -27.7382 2.00000 8 -27.7380 2.00000 9 -23.4225 2.00000 10 -23.4124 2.00000 11 -23.3612 2.00000 12 -23.3580 2.00000 13 -23.1326 2.00000 14 -23.1253 2.00000 15 -23.0754 2.00000 16 -23.0698 2.00000 17 -21.3253 2.00000 18 -21.3141 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8.10246 3.05992 3.28040 0.055877 -0.036099 -0.071292 10.80642 3.05992 6.30608 -0.055877 -0.036099 0.071292 20.75820 6.77295 4.57855 -0.144696 0.357074 -0.110555 17.82682 6.77295 5.09165 0.144696 0.357074 0.110555 7.98875 1.40056 5.04979 0.144696 -0.357074 0.110555 10.92013 1.40056 4.53669 -0.144696 -0.357074 -0.110555 20.34708 1.40828 9.24962 -0.088909 -0.178175 -0.005287 18.23793 1.40828 0.42058 0.088909 -0.178175 0.005287 8.39986 6.76523 0.37872 0.088909 0.178175 0.005287 10.50902 6.76523 9.20776 -0.088909 0.178175 -0.005287 21.06690 3.00707 1.59223 -0.039615 -0.023669 0.123638 17.51811 3.00707 8.07796 0.039615 -0.023669 -0.123638 7.68004 5.16645 8.03610 0.039615 0.023669 -0.123638 11.22883 5.16645 1.55038 -0.039615 0.023669 0.123638 22.67369 5.45136 5.09784 0.385701 0.023007 0.009784 15.91132 5.45136 4.57235 -0.385701 0.023007 -0.009784 6.07326 2.72215 4.53050 -0.385701 -0.023007 -0.009784 12.83562 2.72215 5.05598 0.385701 -0.023007 0.009784 3.39741 2.71431 0.18476 0.407876 -0.049455 -0.001411 15.51147 2.71431 9.40173 -0.407876 -0.049455 0.001411 25.34953 5.45920 9.44358 -0.407876 0.049455 0.001411 13.23548 5.45920 0.22661 0.407876 0.049455 -0.001411 0.61134 0.00000 2.04980 0.266405 -0.000000 0.285307 18.29754 0.00000 7.53669 -0.266405 -0.000000 -0.285307 9.73511 0.00000 6.93059 0.410679 -0.000000 -0.387485 9.17376 0.00000 2.65589 -0.410679 -0.000000 0.387485 3.67230 2.81144 6.22909 0.237570 0.249206 0.050778 15.23658 2.81144 3.35739 -0.237570 0.249206 -0.050778 25.07464 5.36208 3.39924 -0.237570 -0.249206 -0.050778 13.51037 5.36208 6.27095 0.237570 -0.249206 0.050778 20.05481 5.80669 1.48958 0.233506 0.029756 0.055223 18.53021 5.80669 8.18061 -0.233506 0.029756 -0.055223 8.69214 2.36682 8.13876 -0.233506 -0.029756 -0.055223 10.21674 2.36682 1.44772 0.233506 -0.029756 0.055223 19.58540 2.22871 6.28123 0.071978 0.267424 0.059911 18.99961 2.22871 3.38896 -0.071978 0.267424 -0.059911 9.16154 5.94481 3.34711 -0.071978 -0.267424 -0.059911 9.74734 5.94481 6.23937 0.071978 -0.267424 0.059911 3.60988 3.05170 3.26488 0.097870 -0.150774 -0.002268 15.29900 3.05170 6.32160 -0.097870 -0.150774 0.002268 25.13707 5.12182 6.36346 -0.097870 0.150774 0.002268 13.44794 5.12182 3.30673 0.097870 0.150774 -0.002268 12.04888 0.00000 8.03101 0.224829 -0.000000 0.033407 6.86000 0.00000 1.55547 -0.224829 -0.000000 -0.033407 1.57000 0.00000 2.27889 0.209820 -0.000000 -0.144628 17.33888 0.00000 7.30759 -0.209820 -0.000000 0.144628 0.14365 0.00000 2.90014 -0.173651 -0.000000 0.206194 18.76523 0.00000 6.68634 0.173651 -0.000000 -0.206194 10.70623 0.00000 7.24284 -0.209575 -0.000000 0.259727 8.20265 0.00000 2.34364 0.209575 -0.000000 -0.259727 9.18918 0.00000 7.72797 -0.160713 -0.000000 0.224802 9.71970 0.00000 1.85851 0.160713 -0.000000 -0.224802 4.33249 2.48062 6.91503 -0.158537 -0.012320 -0.128029 14.57639 2.48062 2.67145 0.158537 -0.012320 0.128029 24.41445 5.69289 2.71330 0.158537 0.012320 0.128029 14.17056 5.69289 6.95689 -0.158537 0.012320 -0.128029 3.09108 2.05064 6.00786 0.045427 -0.134239 0.001164 15.81780 2.05064 3.57863 -0.045427 -0.134239 -0.001164 25.65586 6.12287 3.62048 -0.045427 0.134239 -0.001164 12.92915 6.12287 6.04971 0.045427 0.134239 0.001164 21.02719 6.00428 1.44985 0.048690 -0.192989 -0.031997 17.55782 6.00428 8.22034 -0.048690 -0.192989 0.031997 7.71975 2.16924 8.17849 -0.048690 0.192989 0.031997 11.18913 2.16924 1.40800 0.048690 0.192989 -0.031997 19.66933 6.53153 2.00991 -0.195247 -0.130562 0.424528 18.91568 6.53153 7.66028 0.195247 -0.130562 -0.424528 9.07761 1.64198 7.61843 0.195247 0.130562 -0.424528 9.83127 1.64198 1.96805 -0.195247 0.130562 0.424528 20.44901 1.75992 6.26787 -0.075473 0.001434 0.030821 18.13600 1.75992 3.40233 0.075473 0.001434 -0.030821 8.29793 6.41359 3.36047 0.075473 -0.001434 -0.030821 10.61094 6.41359 6.22601 -0.075473 -0.001434 0.030821 18.96485 1.62452 6.72740 0.000164 0.227900 0.299035 19.62016 1.62452 2.94279 -0.000164 0.227900 -0.299035 9.78209 6.54900 2.90094 -0.000164 -0.227900 -0.299035 9.12679 6.54900 6.68555 0.000164 -0.227900 0.299035 3.67850 2.07423 3.12374 0.055040 0.081199 0.077476 15.23038 2.07423 6.46274 -0.055040 0.081199 -0.077476 25.06845 6.09928 6.50459 -0.055040 -0.081199 -0.077476 13.51656 6.09928 3.16560 0.055040 -0.081199 0.077476 22.46297 3.31264 2.88067 -0.184303 0.043508 -0.095898 16.12204 3.31264 6.78952 0.184303 0.043508 0.095898 6.28398 4.86087 6.74767 0.184303 -0.043508 0.095898 12.62490 4.86087 2.83881 -0.184303 -0.043508 -0.095898 12.98834 0.00000 7.72199 0.115620 -0.000000 -0.265896 5.92054 0.00000 1.86449 -0.115620 -0.000000 0.265896 12.09556 0.00000 9.00912 -0.157730 -0.000000 0.178991 6.81332 0.00000 0.57736 0.157730 -0.000000 -0.178991 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6962443477 eV energy without entropy= -687.6962443477 energy(sigma->0) = -687.69624435 d Force = 0.4290133E-02[ 0.132E-02, 0.726E-02] d Energy = 0.2929517E-02 0.136E-02 d Force = 0.1155656E+02[ 0.115E+02, 0.116E+02] d Ewald = 0.1264540E+02-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1477396E+00 (-0.9964915E+00) number of electron 560.0000086 magnetization augmentation part 35.2517607 magnetization free energy = -0.675885655220E+03 energy without entropy= -0.675885655220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3543022E-02 (-0.2486645E-01) number of electron 560.0000086 magnetization augmentation part 35.1844835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 1.0779 free energy = -0.675889198242E+03 energy without entropy= -0.675889198242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3618509E-02 (-0.9839687E-03) number of electron 560.0000086 magnetization augmentation part 35.1711600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 1.0623 1.5665 free energy = -0.675885579733E+03 energy without entropy= -0.675885579733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.6448648E-03 (-0.2893407E-03) number of electron 560.0000086 magnetization augmentation part 35.1711600 magnetization free energy = -0.675884934868E+03 energy without entropy= -0.675884934868E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.0299 4 -35.0299 5 -35.0279 6 -35.0279 7 -35.0279 8 -35.0279 9 -39.4452 10 -39.3762 11 -39.0830 12 -39.0830 13 -38.8638 14 -38.8638 15 -38.8638 16 -38.8638 17 -94.9367 18 -94.9367 19 -94.9367 20 -94.9367 21 -94.6592 22 -94.6592 23 -94.6592 24 -94.6592 25 -93.8726 26 -93.8726 27 -93.6247 28 -93.6247 29 -93.3062 30 -93.3062 31 -93.3062 32 -93.3062 33 -74.2242 34 -74.2242 35 -74.2242 36 -74.2242 37 -74.3966 38 -74.3966 39 -74.3966 40 -74.3966 41 -74.4476 42 -74.4476 43 -74.4476 44 -74.4476 45 -74.5757 46 -74.5757 47 -74.5757 48 -74.5757 49 -74.3536 50 -74.3536 51 -74.3536 52 -74.3536 53 -74.3540 54 -74.3540 55 -74.3540 56 -74.3540 57 -74.5295 58 -74.5295 59 -74.5295 60 -74.5295 61 -73.9955 62 -73.9955 63 -73.9955 64 -73.9955 65 -76.5180 66 -76.5180 67 -75.9394 68 -75.9394 69 -75.1934 70 -75.1934 71 -75.1934 72 -75.1934 73 -74.8452 74 -74.8452 75 -74.8452 76 -74.8452 77 -75.1789 78 -75.1789 79 -75.1789 80 -75.1789 81 -75.2038 82 -75.2038 83 -75.2038 84 -75.2038 85 -75.4988 86 -75.4988 87 -39.7540 88 -39.7540 89 -40.6439 90 -40.6439 91 -38.5742 92 -38.5742 93 -40.3572 94 -40.3572 95 -38.3227 96 -38.3226 97 -38.3227 98 -38.3226 99 -38.8546 100 -38.8546 101 -38.8546 102 -38.8546 103 -38.1919 104 -38.1920 105 -38.1919 106 -38.1920 107 -38.9194 108 -38.9194 109 -38.9194 110 -38.9194 111 -38.8663 112 -38.8663 113 -38.8663 114 -38.8663 115 -39.2408 116 -39.2408 117 -39.2408 118 -39.2408 119 -38.6973 120 -38.6974 121 -38.6973 122 -38.6974 123 -38.5525 124 -38.5527 125 -38.5525 126 -38.5527 127 -38.9338 128 -38.9338 129 -39.1062 130 -39.1062 E-fermi : -0.1226 XC(G=0): -8.5212 alpha+bet : -7.6912 Fermi energy: -0.1226269567 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0917 2.00000 2 -28.0917 2.00000 3 -27.7688 2.00000 4 -27.7681 2.00000 5 -27.7597 2.00000 6 -27.7589 2.00000 7 -27.7531 2.00000 8 -27.7530 2.00000 9 -23.4273 2.00000 10 -23.4174 2.00000 11 -23.3655 2.00000 12 -23.3624 2.00000 13 -23.1510 2.00000 14 -23.1436 2.00000 15 -23.0934 2.00000 16 -23.0877 2.00000 17 -21.3127 2.00000 18 -21.3018 2.00000 19 -20.8075 2.00000 20 -20.7941 2.00000 21 -20.0474 2.00000 22 -20.0453 2.00000 23 -20.0092 2.00000 24 -19.9644 2.00000 25 -19.9572 2.00000 26 -19.9462 2.00000 27 -19.9440 2.00000 28 -19.9041 2.00000 29 -19.8623 2.00000 30 -19.8607 2.00000 31 -19.7914 2.00000 32 -19.7908 2.00000 33 -19.7397 2.00000 34 -19.7357 2.00000 35 -19.6660 2.00000 36 -19.6104 2.00000 37 -19.5800 2.00000 38 -19.5238 2.00000 39 -19.2675 2.00000 40 -19.2095 2.00000 41 -19.1876 2.00000 42 -19.1631 2.00000 43 -19.1499 2.00000 44 -19.1421 2.00000 45 -19.1308 2.00000 46 -19.1233 2.00000 47 -19.0952 2.00000 48 -19.0909 2.00000 49 -19.0817 2.00000 50 -19.0657 2.00000 51 -19.0076 2.00000 52 -18.9415 2.00000 53 -18.9306 2.00000 54 -18.9228 2.00000 55 -18.9101 2.00000 56 -18.8663 2.00000 57 -18.8640 2.00000 58 -18.8617 2.00000 59 -18.8066 2.00000 60 -18.8017 2.00000 61 -18.7552 2.00000 62 -18.7518 2.00000 63 -13.4705 2.00000 64 -13.4695 2.00000 65 -13.1848 2.00000 66 -13.1840 2.00000 67 -13.0309 2.00000 68 -13.0282 2.00000 69 -12.9046 2.00000 70 -12.9034 2.00000 71 -11.6131 2.00000 72 -11.6128 2.00000 73 -11.5885 2.00000 74 -11.5861 2.00000 75 -11.5707 2.00000 76 -11.5706 2.00000 77 -11.3499 2.00000 78 -11.3469 2.00000 79 -11.3071 2.00000 80 -11.3059 2.00000 81 -11.3049 2.00000 82 -11.2947 2.00000 83 -11.2886 2.00000 84 -11.2826 2.00000 85 -11.2753 2.00000 86 -11.2735 2.00000 87 -11.2593 2.00000 88 -11.2537 2.00000 89 -11.2517 2.00000 90 -11.2439 2.00000 91 -11.2414 2.00000 92 -11.2384 2.00000 93 -11.2233 2.00000 94 -11.2225 2.00000 95 -9.4831 2.00000 96 -9.2819 2.00000 97 -9.2546 2.00000 98 -9.1659 2.00000 99 -9.1527 2.00000 100 -9.0688 2.00000 101 -9.0372 2.00000 102 -8.8202 2.00000 103 -8.8027 2.00000 104 -8.7453 2.00000 105 -8.6886 2.00000 106 -8.6352 2.00000 107 -8.0283 2.00000 108 -7.9614 2.00000 109 -7.9526 2.00000 110 -7.9443 2.00000 111 -7.7996 2.00000 112 -7.7735 2.00000 113 -7.7567 2.00000 114 -7.6906 2.00000 115 -7.6775 2.00000 116 -7.6639 2.00000 117 -7.6499 2.00000 118 -7.6486 2.00000 119 -7.6073 2.00000 120 -7.5473 2.00000 121 -7.5175 2.00000 122 -7.4817 2.00000 123 -7.3869 2.00000 124 -7.3434 2.00000 125 -7.1386 2.00000 126 -7.0306 2.00000 127 -6.9790 2.00000 128 -6.9722 2.00000 129 -6.7992 2.00000 130 -6.7941 2.00000 131 -6.7108 2.00000 132 -6.6901 2.00000 133 -6.6208 2.00000 134 -6.6137 2.00000 135 -6.6057 2.00000 136 -6.4813 2.00000 137 -6.4076 2.00000 138 -6.3778 2.00000 139 -6.3365 2.00000 140 -6.2798 2.00000 141 -6.2393 2.00000 142 -6.2024 2.00000 143 -6.1489 2.00000 144 -6.1462 2.00000 145 -6.0007 2.00000 146 -5.9787 2.00000 147 -5.9463 2.00000 148 -5.9372 2.00000 149 -5.9351 2.00000 150 -5.8252 2.00000 151 -5.7688 2.00000 152 -5.7086 2.00000 153 -5.4137 2.00000 154 -5.3867 2.00000 155 -5.1015 2.00000 156 -5.0122 2.00000 157 -5.0102 2.00000 158 -4.8070 2.00000 159 -4.7923 2.00000 160 -4.7405 2.00000 161 -4.7148 2.00000 162 -4.5940 2.00000 163 -4.5685 2.00000 164 -4.5456 2.00000 165 -4.4085 2.00000 166 -4.4068 2.00000 167 -4.3666 2.00000 168 -4.2263 2.00000 169 -4.1906 2.00000 170 -4.0761 2.00000 171 -3.7498 2.00000 172 -3.7496 2.00000 173 -3.6390 2.00000 174 -3.6352 2.00000 175 -3.6014 2.00000 176 -3.5266 2.00000 177 -3.4788 2.00000 178 -3.4335 2.00000 179 -3.3891 2.00000 180 -3.3722 2.00000 181 -3.3127 2.00000 182 -3.3125 2.00000 183 -3.2941 2.00000 184 -3.2520 2.00000 185 -3.2187 2.00000 186 -3.1801 2.00000 187 -3.1776 2.00000 188 -3.1745 2.00000 189 -3.1297 2.00000 190 -3.1030 2.00000 191 -3.0301 2.00000 192 -3.0295 2.00000 193 -3.0241 2.00000 194 -3.0145 2.00000 195 -2.9424 2.00000 196 -2.9254 2.00000 197 -2.8913 2.00000 198 -2.8685 2.00000 199 -2.8335 2.00000 200 -2.8194 2.00000 201 -2.7775 2.00000 202 -2.7603 2.00000 203 -2.7096 2.00000 204 -2.6808 2.00000 205 -2.6344 2.00000 206 -2.6110 2.00000 207 -2.5954 2.00000 208 -2.5907 2.00000 209 -2.5472 2.00000 210 -2.5435 2.00000 211 -2.4689 2.00000 212 -2.4662 2.00000 213 -2.4388 2.00000 214 -2.4091 2.00000 215 -2.3973 2.00000 216 -2.3838 2.00000 217 -2.3340 2.00000 218 -2.3182 2.00000 219 -2.2958 2.00000 220 -2.2830 2.00000 221 -2.2637 2.00000 222 -2.2536 2.00000 223 -2.2467 2.00000 224 -2.1932 2.00000 225 -1.9466 2.00000 226 -1.9408 2.00000 227 -1.9294 2.00000 228 -1.9045 2.00000 229 -1.7814 2.00000 230 -1.7579 2.00000 231 -1.6738 2.00000 232 -1.6737 2.00000 233 -1.6653 2.00000 234 -1.6126 2.00000 235 -1.5975 2.00000 236 -1.5683 2.00000 237 -1.5658 2.00000 238 -1.5246 2.00000 239 -1.5121 2.00000 240 -1.5014 2.00000 241 -1.4544 2.00000 242 -1.4212 2.00000 243 -1.3702 2.00000 244 -1.3596 2.00000 245 -1.2721 2.00000 246 -1.2385 2.00000 247 -1.2223 2.00000 248 -1.2173 2.00000 249 -1.1371 2.00000 250 -1.1328 2.00000 251 -1.1122 2.00000 252 -1.0843 2.00000 253 -1.0832 2.00000 254 -1.0447 2.00000 255 -1.0392 2.00000 256 -1.0153 2.00000 257 -1.0019 2.00000 258 -0.9839 2.00000 259 -0.9701 2.00000 260 -0.9205 2.00000 261 -0.9042 2.00000 262 -0.9020 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-0.052776 0.358622 0.003323 18.99621 2.23995 3.38490 0.052776 0.358622 -0.003323 9.15814 5.94793 3.34224 0.052776 -0.358622 -0.003323 9.75151 5.94793 6.24767 -0.052776 -0.358622 0.003323 3.61004 3.05693 3.26375 0.064155 -0.092879 0.007772 15.29962 3.05693 6.32616 -0.064155 -0.092879 -0.007772 25.13769 5.13095 6.36882 -0.064155 0.092879 -0.007772 13.44811 5.13095 3.30641 0.064155 0.092879 0.007772 12.05319 0.00000 8.03380 0.223469 -0.000000 0.053903 6.85647 0.00000 1.55611 -0.223469 -0.000000 -0.053903 1.57506 0.00000 2.28170 0.278172 -0.000000 -0.099973 17.33460 0.00000 7.30821 -0.278172 -0.000000 0.099973 0.14726 0.00000 2.90658 -0.129651 -0.000000 0.181658 18.76239 0.00000 6.68334 0.129651 -0.000000 -0.181658 10.70853 0.00000 7.25848 -0.163991 -0.000000 0.190285 8.20113 0.00000 2.33143 0.163991 -0.000000 -0.190285 9.18835 0.00000 7.72734 -0.078908 -0.000000 0.052301 9.72130 0.00000 1.86257 0.078908 -0.000000 -0.052301 4.33224 2.48583 6.91581 -0.129287 0.000048 -0.112115 14.57742 2.48583 2.67410 0.129287 0.000048 0.112115 24.41549 5.70205 2.71676 0.129287 -0.000048 0.112115 14.17031 5.70205 6.95846 -0.129287 -0.000048 -0.112115 3.09597 2.05483 6.00821 0.038592 -0.108488 -0.006486 15.81369 2.05483 3.58170 -0.038592 -0.108488 0.006486 25.65176 6.13306 3.62436 -0.038592 0.108488 0.006486 12.93404 6.13306 6.05086 0.038592 0.108488 -0.006486 21.02876 6.01240 1.45315 0.089562 -0.166711 -0.019945 17.55704 6.01240 8.22207 -0.089562 -0.166711 0.019945 7.71897 2.17548 8.17942 -0.089562 0.166711 0.019945 11.19068 2.17548 1.41049 0.089562 0.166711 -0.019945 19.66945 6.53130 2.02814 -0.129066 -0.164319 0.353470 18.91635 6.53130 7.64708 0.129066 -0.164319 -0.353470 9.07828 1.65658 7.60442 0.129066 0.164319 -0.353470 9.83137 1.65658 1.98549 -0.129066 0.164319 0.353470 20.44538 1.76499 6.27115 0.078100 -0.069517 0.028257 18.14042 1.76499 3.40408 -0.078100 -0.069517 -0.028257 8.30235 6.42289 3.36142 -0.078100 0.069517 -0.028257 10.60731 6.42289 6.22849 0.078100 0.069517 0.028257 18.96649 1.64468 6.74170 -0.051735 0.126009 0.318032 19.61931 1.64468 2.93352 0.051735 0.126009 -0.318032 9.78124 6.54320 2.89086 0.051735 -0.126009 -0.318032 9.12841 6.54320 6.69905 -0.051735 -0.126009 0.318032 3.67920 2.08005 3.12671 0.056139 0.039445 0.068158 15.23045 2.08005 6.46320 -0.056139 0.039445 -0.068158 25.06852 6.10783 6.50586 -0.056139 -0.039445 -0.068158 13.51728 6.10783 3.16937 0.056139 -0.039445 0.068158 22.46102 3.31543 2.88164 -0.146896 0.034734 -0.078043 16.12478 3.31543 6.79358 0.146896 0.034734 0.078043 6.28671 4.87245 6.75093 0.146896 -0.034734 0.078043 12.62295 4.87245 2.83898 -0.146896 -0.034734 -0.078043 12.99238 0.00000 7.71998 0.072855 -0.000000 -0.213585 5.91727 0.00000 1.86993 -0.072855 -0.000000 0.213585 12.09547 0.00000 9.01295 -0.116886 -0.000000 0.126926 6.81419 0.00000 0.57696 0.116886 -0.000000 -0.126926 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8234521027 eV energy without entropy= -687.8234521027 energy(sigma->0) = -687.82345210 d Force = 0.1125507E+00[ 0.962E-01, 0.129E+00] d Energy = 0.1272078E+00-0.147E-01 d Force =-0.1752922E+02[-0.176E+02,-0.175E+02] d Ewald =-0.3252225E+02 0.150E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.127208 1 .order -0.126300 -0.142358 -0.110242 (g-gl).g = 0.441E+00 g.g = 0.441E+00 gl.gl = 0.408E+00 g(Force) = 0.412E+00 g(Stress)= 0.283E-01 ortho =-0.301E-02 gamma = 1.08173 trial = 0.32545 opt step = 1.30180 (harmonic = 1.44258) maximal distance =0.06911148 next E = -688.011751 (d E = -0.31551) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2586342E+00 (-0.8951723E+01) number of electron 560.0000058 magnetization augmentation part 35.3931022 magnetization free energy = -0.676144213942E+03 energy without entropy= -0.676144213942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3746269E-01 (-0.2194687E+00) number of electron 560.0000058 magnetization augmentation part 35.1933121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 1.0883 free energy = -0.676181676628E+03 energy without entropy= -0.676181676628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3301310E-01 (-0.9386097E-02) number of electron 560.0000058 magnetization augmentation part 35.1461514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 1.0595 1.5292 free energy = -0.676148663532E+03 energy without entropy= -0.676148663532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5297687E-02 (-0.2500591E-02) number of electron 560.0000058 magnetization augmentation part 35.1811752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 2.0230 1.0537 1.0537 free energy = -0.676143365845E+03 energy without entropy= -0.676143365845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3063934E-03 (-0.3994068E-03) number of electron 560.0000058 magnetization augmentation part 35.1811752 magnetization free energy = -0.676143059452E+03 energy without entropy= -0.676143059452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4074 2 -35.4074 3 -35.0884 4 -35.0884 5 -35.0616 6 -35.0616 7 -35.0616 8 -35.0616 9 -39.4402 10 -39.5503 11 -39.1425 12 -39.1425 13 -38.9570 14 -38.9570 15 -38.9570 16 -38.9570 17 -94.9640 18 -94.9640 19 -94.9640 20 -94.9640 21 -94.7066 22 -94.7066 23 -94.7066 24 -94.7066 25 -93.8897 26 -93.8897 27 -93.6599 28 -93.6599 29 -93.3109 30 -93.3109 31 -93.3109 32 -93.3109 33 -74.2176 34 -74.2176 35 -74.2176 36 -74.2176 37 -74.4331 38 -74.4331 39 -74.4331 40 -74.4331 41 -74.5241 42 -74.5241 43 -74.5241 44 -74.5241 45 -74.5585 46 -74.5585 47 -74.5585 48 -74.5585 49 -74.4520 50 -74.4520 51 -74.4520 52 -74.4520 53 -74.4518 54 -74.4518 55 -74.4518 56 -74.4518 57 -74.5297 58 -74.5297 59 -74.5297 60 -74.5297 61 -73.9998 62 -73.9998 63 -73.9998 64 -73.9998 65 -76.4849 66 -76.4849 67 -75.8575 68 -75.8575 69 -75.2651 70 -75.2651 71 -75.2651 72 -75.2651 73 -74.8462 74 -74.8462 75 -74.8462 76 -74.8462 77 -75.3072 78 -75.3072 79 -75.3072 80 -75.3072 81 -75.2444 82 -75.2444 83 -75.2444 84 -75.2444 85 -75.4963 86 -75.4963 87 -39.7949 88 -39.7949 89 -40.5480 90 -40.5480 91 -38.4793 92 -38.4793 93 -40.0852 94 -40.0852 95 -38.3948 96 -38.3948 97 -38.3948 98 -38.3948 99 -38.9097 100 -38.9097 101 -38.9097 102 -38.9097 103 -38.2294 104 -38.2295 105 -38.2294 106 -38.2295 107 -38.8027 108 -38.8027 109 -38.8027 110 -38.8027 111 -39.1009 112 -39.1007 113 -39.1009 114 -39.1007 115 -39.3608 116 -39.3607 117 -39.3608 118 -39.3607 119 -38.7828 120 -38.7829 121 -38.7828 122 -38.7829 123 -38.5646 124 -38.5647 125 -38.5646 126 -38.5647 127 -38.8955 128 -38.8955 129 -39.0792 130 -39.0792 E-fermi : -0.1583 XC(G=0): -8.4937 alpha+bet : -7.6464 Fermi energy: -0.1583460518 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1284 2.00000 2 -28.1284 2.00000 3 -27.8259 2.00000 4 -27.8257 2.00000 5 -27.7934 2.00000 6 -27.7932 2.00000 7 -27.7872 2.00000 8 -27.7872 2.00000 9 -23.4373 2.00000 10 -23.4281 2.00000 11 -23.3739 2.00000 12 -23.3711 2.00000 13 -23.2088 2.00000 14 -23.2014 2.00000 15 -23.1502 2.00000 16 -23.1445 2.00000 17 -21.2635 2.00000 18 -21.2535 2.00000 19 -20.6744 2.00000 20 -20.6614 2.00000 21 -20.1898 2.00000 22 -20.1404 2.00000 23 -20.1358 2.00000 24 -20.0876 2.00000 25 -20.0076 2.00000 26 -20.0038 2.00000 27 -19.9846 2.00000 28 -19.9837 2.00000 29 -19.9083 2.00000 30 -19.9059 2.00000 31 -19.8681 2.00000 32 -19.8668 2.00000 33 -19.8046 2.00000 34 -19.8015 2.00000 35 -19.6305 2.00000 36 -19.5877 2.00000 37 -19.5489 2.00000 38 -19.5051 2.00000 39 -19.2667 2.00000 40 -19.2261 2.00000 41 -19.2246 2.00000 42 -19.2212 2.00000 43 -19.1835 2.00000 44 -19.1784 2.00000 45 -19.1748 2.00000 46 -19.1512 2.00000 47 -19.1173 2.00000 48 -19.0918 2.00000 49 -19.0787 2.00000 50 -19.0468 2.00000 51 -19.0424 2.00000 52 -19.0377 2.00000 53 -19.0272 2.00000 54 -19.0004 2.00000 55 -18.9704 2.00000 56 -18.9497 2.00000 57 -18.9342 2.00000 58 -18.9326 2.00000 59 -18.7815 2.00000 60 -18.7786 2.00000 61 -18.7352 2.00000 62 -18.7328 2.00000 63 -13.4876 2.00000 64 -13.4868 2.00000 65 -13.2073 2.00000 66 -13.2069 2.00000 67 -13.0312 2.00000 68 -13.0286 2.00000 69 -12.9057 2.00000 70 -12.9048 2.00000 71 -11.6483 2.00000 72 -11.6481 2.00000 73 -11.6228 2.00000 74 -11.6205 2.00000 75 -11.6043 2.00000 76 -11.6043 2.00000 77 -11.3808 2.00000 78 -11.3793 2.00000 79 -11.3575 2.00000 80 -11.3570 2.00000 81 -11.3407 2.00000 82 -11.3407 2.00000 83 -11.3394 2.00000 84 -11.3267 2.00000 85 -11.3190 2.00000 86 -11.3178 2.00000 87 -11.2954 2.00000 88 -11.2902 2.00000 89 -11.2876 2.00000 90 -11.2833 2.00000 91 -11.2814 2.00000 92 -11.2783 2.00000 93 -11.2617 2.00000 94 -11.2613 2.00000 95 -9.5080 2.00000 96 -9.3224 2.00000 97 -9.2741 2.00000 98 -9.1750 2.00000 99 -9.1607 2.00000 100 -9.1047 2.00000 101 -9.0902 2.00000 102 -8.8137 2.00000 103 -8.8104 2.00000 104 -8.6972 2.00000 105 -8.6031 2.00000 106 -8.5615 2.00000 107 -8.1695 2.00000 108 -8.0844 2.00000 109 -8.0135 2.00000 110 -8.0101 2.00000 111 -7.9380 2.00000 112 -7.9240 2.00000 113 -7.8394 2.00000 114 -7.7520 2.00000 115 -7.7296 2.00000 116 -7.7147 2.00000 117 -7.6848 2.00000 118 -7.6762 2.00000 119 -7.6363 2.00000 120 -7.5893 2.00000 121 -7.5423 2.00000 122 -7.4982 2.00000 123 -7.4230 2.00000 124 -7.3827 2.00000 125 -7.1525 2.00000 126 -7.0445 2.00000 127 -7.0069 2.00000 128 -6.9885 2.00000 129 -6.8176 2.00000 130 -6.7987 2.00000 131 -6.7300 2.00000 132 -6.7118 2.00000 133 -6.6455 2.00000 134 -6.6395 2.00000 135 -6.6305 2.00000 136 -6.5116 2.00000 137 -6.4424 2.00000 138 -6.4341 2.00000 139 -6.3570 2.00000 140 -6.3163 2.00000 141 -6.2845 2.00000 142 -6.2590 2.00000 143 -6.1853 2.00000 144 -6.1832 2.00000 145 -6.0224 2.00000 146 -5.9952 2.00000 147 -5.9654 2.00000 148 -5.9273 2.00000 149 -5.8805 2.00000 150 -5.8140 2.00000 151 -5.7712 2.00000 152 -5.7662 2.00000 153 -5.4668 2.00000 154 -5.4371 2.00000 155 -5.1415 2.00000 156 -5.0918 2.00000 157 -5.0661 2.00000 158 -4.8832 2.00000 159 -4.8577 2.00000 160 -4.8263 2.00000 161 -4.8260 2.00000 162 -4.6347 2.00000 163 -4.5988 2.00000 164 -4.5631 2.00000 165 -4.5337 2.00000 166 -4.3954 2.00000 167 -4.3251 2.00000 168 -4.2001 2.00000 169 -4.1505 2.00000 170 -4.0259 2.00000 171 -3.7793 2.00000 172 -3.7644 2.00000 173 -3.6568 2.00000 174 -3.6508 2.00000 175 -3.6132 2.00000 176 -3.5451 2.00000 177 -3.5068 2.00000 178 -3.4980 2.00000 179 -3.4363 2.00000 180 -3.4262 2.00000 181 -3.3330 2.00000 182 -3.3292 2.00000 183 -3.2972 2.00000 184 -3.2967 2.00000 185 -3.2343 2.00000 186 -3.2010 2.00000 187 -3.2005 2.00000 188 -3.1991 2.00000 189 -3.1965 2.00000 190 -3.1060 2.00000 191 -3.0834 2.00000 192 -3.0701 2.00000 193 -3.0637 2.00000 194 -3.0577 2.00000 195 -2.9845 2.00000 196 -2.9481 2.00000 197 -2.9210 2.00000 198 -2.9201 2.00000 199 -2.8951 2.00000 200 -2.8604 2.00000 201 -2.8091 2.00000 202 -2.8075 2.00000 203 -2.7452 2.00000 204 -2.7169 2.00000 205 -2.6601 2.00000 206 -2.6404 2.00000 207 -2.6383 2.00000 208 -2.6238 2.00000 209 -2.5782 2.00000 210 -2.5442 2.00000 211 -2.5001 2.00000 212 -2.4993 2.00000 213 -2.4726 2.00000 214 -2.4510 2.00000 215 -2.4506 2.00000 216 -2.4224 2.00000 217 -2.3779 2.00000 218 -2.3495 2.00000 219 -2.3463 2.00000 220 -2.3059 2.00000 221 -2.2867 2.00000 222 -2.2700 2.00000 223 -2.2404 2.00000 224 -2.1715 2.00000 225 -1.9914 2.00000 226 -1.9875 2.00000 227 -1.9696 2.00000 228 -1.9468 2.00000 229 -1.8054 2.00000 230 -1.7882 2.00000 231 -1.7725 2.00000 232 -1.7432 2.00000 233 -1.6959 2.00000 234 -1.6696 2.00000 235 -1.6621 2.00000 236 -1.6362 2.00000 237 -1.6014 2.00000 238 -1.5622 2.00000 239 -1.5442 2.00000 240 -1.5298 2.00000 241 -1.4857 2.00000 242 -1.4496 2.00000 243 -1.3849 2.00000 244 -1.3832 2.00000 245 -1.2940 2.00000 246 -1.2548 2.00000 247 -1.2415 2.00000 248 -1.2352 2.00000 249 -1.1510 2.00000 250 -1.1482 2.00000 251 -1.1204 2.00000 252 -1.1061 2.00000 253 -1.1019 2.00000 254 -1.0693 2.00000 255 -1.0540 2.00000 256 -1.0261 2.00000 257 -1.0234 2.00000 258 -1.0111 2.00000 259 -0.9753 2.00000 260 -0.9368 2.00000 261 -0.9306 2.00000 262 -0.9270 2.00000 263 -0.9198 2.00000 264 -0.8957 2.00000 265 -0.8728 2.00000 266 -0.8149 2.00000 267 -0.8147 2.00000 268 -0.7976 2.00000 269 -0.7889 2.00000 270 -0.7669 2.00000 271 -0.7581 2.00000 272 -0.7076 2.00000 273 -0.7056 2.00000 274 -0.6936 2.00000 275 -0.6143 2.00000 276 -0.5974 2.00000 277 -0.5972 2.00000 278 -0.5485 2.00000 279 -0.5267 2.00000 280 -0.5089 2.00000 281 4.1270 0.00000 282 4.8069 0.00000 283 5.4262 0.00000 284 5.7315 0.00000 285 5.7610 0.00000 286 6.0135 0.00000 287 6.2648 0.00000 288 6.2733 0.00000 289 6.2750 0.00000 290 6.3595 0.00000 291 6.7691 0.00000 292 6.8517 0.00000 293 6.9095 0.00000 294 7.0018 0.00000 295 7.0447 0.00000 296 7.0975 0.00000 297 7.2125 0.00000 298 7.2163 0.00000 299 7.2870 0.00000 300 7.4410 0.00000 301 7.4505 0.00000 302 7.4659 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0.521495 -0.294017 0.015291 18.15367 1.78025 3.40934 -0.521495 -0.294017 -0.015291 8.31558 6.45073 3.36428 -0.521495 0.294017 -0.015291 10.59641 6.45073 6.23592 0.521495 0.294017 0.015291 18.97140 1.70545 6.78463 -0.187697 -0.146628 0.373065 19.61677 1.70545 2.90569 0.187697 -0.146628 -0.373065 9.77868 6.52553 2.86063 0.187697 0.146628 -0.373065 9.13331 6.52553 6.73957 -0.187697 0.146628 0.373065 3.68133 2.09753 3.13561 0.061540 -0.081662 0.040632 15.23066 2.09753 6.46458 -0.061540 -0.081662 -0.040632 25.06875 6.13344 6.50964 -0.061540 0.081662 -0.040632 13.51942 6.13344 3.18068 0.061540 0.081662 0.040632 22.45518 3.32376 2.88455 -0.040060 0.011262 -0.028232 16.13298 3.32376 6.80577 0.040060 0.011262 0.028232 6.29490 4.90721 6.76071 0.040060 -0.011262 0.028232 12.61709 4.90721 2.83949 -0.040060 -0.011262 -0.028232 13.00451 0.00000 7.71394 -0.047571 0.000000 -0.059113 5.90748 0.00000 1.88626 0.047571 0.000000 0.059113 12.09520 0.00000 9.02444 0.008548 0.000000 -0.022549 6.81678 0.00000 0.57576 -0.008548 0.000000 0.022549 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0188914194 eV energy without entropy= -688.0188914194 energy(sigma->0) = -688.01889142 d Force = 0.1542368E+00[ 0.197E-01, 0.289E+00] d Energy = 0.1954393E+00-0.412E-01 d Force =-0.5326640E+02[-0.536E+02,-0.529E+02] d Ewald =-0.9806789E+02 0.448E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1268823E+00 (-0.1002057E+01) number of electron 560.0000065 magnetization augmentation part 35.2184169 magnetization free energy = -0.676270248176E+03 energy without entropy= -0.676270248176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9724779E-02 (-0.2515948E-01) number of electron 560.0000064 magnetization augmentation part 35.1651117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 1.1859 free energy = -0.676279972955E+03 energy without entropy= -0.676279972955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3969728E-02 (-0.1048965E-02) number of electron 560.0000064 magnetization augmentation part 35.1455833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 1.0771 1.9922 free energy = -0.676276003227E+03 energy without entropy= -0.676276003227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8791822E-03 (-0.3499788E-03) number of electron 560.0000064 magnetization augmentation part 35.1455833 magnetization free energy = -0.676275124045E+03 energy without entropy= -0.676275124045E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4299 2 -35.4299 3 -35.1084 4 -35.1084 5 -35.0871 6 -35.0871 7 -35.0871 8 -35.0871 9 -39.4404 10 -39.5256 11 -39.1727 12 -39.1727 13 -38.9588 14 -38.9588 15 -38.9588 16 -38.9588 17 -94.9821 18 -94.9821 19 -94.9821 20 -94.9821 21 -94.7355 22 -94.7355 23 -94.7355 24 -94.7355 25 -93.9057 26 -93.9057 27 -93.6879 28 -93.6879 29 -93.3226 30 -93.3226 31 -93.3226 32 -93.3226 33 -74.2687 34 -74.2687 35 -74.2687 36 -74.2687 37 -74.4355 38 -74.4355 39 -74.4355 40 -74.4355 41 -74.5251 42 -74.5251 43 -74.5251 44 -74.5251 45 -74.5665 46 -74.5665 47 -74.5665 48 -74.5665 49 -74.4118 50 -74.4118 51 -74.4118 52 -74.4118 53 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alpha+bet : -7.6326 Fermi energy: -0.1981426550 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1493 2.00000 2 -28.1493 2.00000 3 -27.8443 2.00000 4 -27.8441 2.00000 5 -27.8173 2.00000 6 -27.8171 2.00000 7 -27.8112 2.00000 8 -27.8112 2.00000 9 -23.4170 2.00000 10 -23.4078 2.00000 11 -23.3539 2.00000 12 -23.3512 2.00000 13 -23.1853 2.00000 14 -23.1784 2.00000 15 -23.1278 2.00000 16 -23.1225 2.00000 17 -21.2007 2.00000 18 -21.1907 2.00000 19 -20.6644 2.00000 20 -20.6518 2.00000 21 -20.1351 2.00000 22 -20.0874 2.00000 23 -20.0836 2.00000 24 -20.0371 2.00000 25 -20.0238 2.00000 26 -20.0219 2.00000 27 -19.9842 2.00000 28 -19.9824 2.00000 29 -19.9143 2.00000 30 -19.9119 2.00000 31 -19.9009 2.00000 32 -19.9009 2.00000 33 -19.8265 2.00000 34 -19.8231 2.00000 35 -19.6198 2.00000 36 -19.5788 2.00000 37 -19.5403 2.00000 38 -19.4984 2.00000 39 -19.2515 2.00000 40 -19.2071 2.00000 41 -19.2035 2.00000 42 -19.2025 2.00000 43 -19.1683 2.00000 44 -19.1561 2.00000 45 -19.1553 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7.0632 0.00000 297 7.1760 0.00000 298 7.1854 0.00000 299 7.2748 0.00000 300 7.3917 0.00000 301 7.4081 0.00000 302 7.4321 0.00000 303 7.4532 0.00000 304 7.5331 0.00000 305 7.5829 0.00000 306 7.6469 0.00000 307 7.6561 0.00000 308 7.6685 0.00000 309 7.6985 0.00000 310 7.7507 0.00000 311 7.7990 0.00000 312 7.7992 0.00000 313 7.8146 0.00000 314 7.8861 0.00000 315 7.9900 0.00000 316 8.0046 0.00000 317 8.0483 0.00000 318 8.0505 0.00000 319 8.0630 0.00000 320 8.0799 0.00000 321 8.1006 0.00000 322 8.1236 0.00000 323 8.1251 0.00000 324 8.1939 0.00000 325 8.2261 0.00000 326 8.2412 0.00000 327 8.2628 0.00000 328 8.2669 0.00000 329 8.3589 0.00000 330 8.3592 0.00000 331 8.3709 0.00000 332 8.4670 0.00000 333 8.5250 0.00000 334 8.5284 0.00000 335 8.5791 0.00000 336 8.6512 0.00000 337 8.6614 0.00000 338 8.6753 0.00000 339 8.7193 0.00000 340 8.7423 0.00000 341 8.7632 0.00000 342 8.7659 0.00000 343 8.8366 0.00000 344 8.8457 0.00000 345 8.8632 0.00000 346 8.9381 0.00000 347 8.9439 0.00000 348 8.9545 0.00000 349 9.0017 0.00000 350 9.0293 0.00000 351 9.0903 0.00000 352 9.1293 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1493 2.00000 2 -28.1493 2.00000 3 -27.8442 2.00000 4 -27.8442 2.00000 5 -27.8172 2.00000 6 -27.8172 2.00000 7 -27.8112 2.00000 8 -27.8112 2.00000 9 -23.4162 2.00000 10 -23.4087 2.00000 11 -23.3547 2.00000 12 -23.3502 2.00000 13 -23.1858 2.00000 14 -23.1779 2.00000 15 -23.1273 2.00000 16 -23.1230 2.00000 17 -21.2007 2.00000 18 -21.1907 2.00000 19 -20.6644 2.00000 20 -20.6518 2.00000 21 -20.1352 2.00000 22 -20.0877 2.00000 23 -20.0831 2.00000 24 -20.0364 2.00000 25 -20.0233 2.00000 26 -20.0226 2.00000 27 -19.9847 2.00000 28 -19.9823 2.00000 29 -19.9131 2.00000 30 -19.9130 2.00000 31 -19.9013 2.00000 32 -19.9010 2.00000 33 -19.8246 2.00000 34 -19.8245 2.00000 35 -19.6200 2.00000 36 -19.5787 2.00000 37 -19.5399 2.00000 38 -19.4986 2.00000 39 -19.2506 2.00000 40 -19.2106 2.00000 41 -19.2035 2.00000 42 -19.2023 2.00000 43 -19.1691 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-0.024733 -0.000926 -0.018309 13.00483 0.00000 7.71090 -0.020183 0.000000 -0.020461 5.90408 0.00000 1.89098 0.020183 -0.000000 0.020461 12.09276 0.00000 9.02647 0.056544 0.000000 -0.013639 6.81616 0.00000 0.57540 -0.056544 -0.000000 0.013639 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1305430958 eV energy without entropy= -688.1305430958 energy(sigma->0) = -688.13054310 d Force = 0.1009600E+00[ 0.722E-01, 0.130E+00] d Energy = 0.1116517E+00-0.107E-01 d Force = 0.6485483E+01[ 0.637E+01, 0.660E+01] d Ewald =-0.7978193E+01 0.145E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.111652 1 .order -0.110509 -0.142667 -0.078350 (g-gl).g = 0.646E+00 g.g = 0.699E+00 gl.gl = 0.441E+00 g(Force) = 0.679E+00 g(Stress)= 0.197E-01 ortho = 0.553E-01 gamma = 1.46482 trial = 0.18299 opt step = 0.40590 (harmonic = 0.40590) maximal distance =0.03181266 next E = -688.177123 (d E = -0.15823) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6797208E-01 (-0.1485755E+01) number of electron 560.0000081 magnetization augmentation part 35.1946793 magnetization free energy = -0.676343975306E+03 energy without entropy= -0.676343975306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1459453E-01 (-0.3771051E-01) number of electron 560.0000081 magnetization augmentation part 35.1295316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1876 1.1876 free energy = -0.676358569835E+03 energy without entropy= -0.676358569835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5964582E-02 (-0.1575910E-02) number of electron 560.0000081 magnetization augmentation part 35.1053388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 1.0759 1.9751 free energy = -0.676352605253E+03 energy without entropy= -0.676352605253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1388558E-02 (-0.5100443E-03) number of electron 560.0000081 magnetization augmentation part 35.1176943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5127 2.4599 1.0390 1.0390 free energy = -0.676351216696E+03 energy without entropy= -0.676351216696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7775432E-04 (-0.7736486E-04) number of electron 560.0000081 magnetization augmentation part 35.1176943 magnetization free energy = -0.676351138942E+03 energy without entropy= -0.676351138942E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4630 2 -35.4630 3 -35.1305 4 -35.1305 5 -35.1252 6 -35.1252 7 -35.1252 8 -35.1252 9 -39.4473 10 -39.4693 11 -39.2185 12 -39.2186 13 -38.9526 14 -38.9526 15 -38.9526 16 -38.9526 17 -95.0004 18 -95.0004 19 -95.0004 20 -95.0004 21 -94.7583 22 -94.7583 23 -94.7583 24 -94.7583 25 -93.9271 26 -93.9271 27 -93.7170 28 -93.7170 29 -93.3453 30 -93.3453 31 -93.3453 32 -93.3453 33 -74.3080 34 -74.3080 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2.88404 -0.011548 -0.011813 -0.007960 16.13182 3.33245 6.81179 0.011548 -0.011813 0.007960 6.29772 4.93322 6.76584 0.011548 0.011813 0.007960 12.60746 4.93322 2.83809 -0.011548 0.011813 -0.007960 13.00523 0.00000 7.70720 0.017559 -0.000000 0.025047 5.89994 0.00000 1.89673 -0.017559 -0.000000 -0.025047 12.08978 0.00000 9.02895 0.115189 -0.000000 -0.000410 6.81540 0.00000 0.57498 -0.115189 -0.000000 0.000410 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1814432529 eV energy without entropy= -688.1814432529 energy(sigma->0) = -688.18144325 d Force = 0.4826075E-01[ 0.856E-02, 0.880E-01] d Energy = 0.5090016E-01-0.264E-02 d Force = 0.7587316E+01[ 0.742E+01, 0.776E+01] d Ewald =-0.1005464E+02 0.176E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3232640E-01 (-0.3300795E+00) number of electron 560.0000097 magnetization augmentation part 35.1130846 magnetization free energy = -0.676383543096E+03 energy without entropy= -0.676383543096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4081872E-02 (-0.7826084E-02) number of electron 560.0000097 magnetization augmentation part 35.1237625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 1.0577 free energy = -0.676387624968E+03 energy without entropy= -0.676387624968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.1022256E-02 (-0.3079291E-03) number of electron 560.0000097 magnetization augmentation part 35.1252115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 1.1216 1.6662 free energy = -0.676386602713E+03 energy without entropy= -0.676386602713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.3265903E-03 (-0.9531483E-04) number of electron 560.0000097 magnetization augmentation part 35.1252115 magnetization free energy = -0.676386276122E+03 energy without entropy= -0.676386276122E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4683 2 -35.4683 3 -35.1341 4 -35.1341 5 -35.1242 6 -35.1242 7 -35.1242 8 -35.1242 9 -39.4543 10 -39.4832 11 -39.2191 12 -39.2191 13 -38.9402 14 -38.9402 15 -38.9402 16 -38.9402 17 -95.0027 18 -95.0027 19 -95.0027 20 -95.0027 21 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-.283E+01 -.845E-03 -.146E-06 0.889E-03 0.635E+01 -.755E-06 -.807E+02 -.630E+01 0.129E-11 0.890E+02 0.850E-01 0.000E+00 -.819E+01 0.520E-03 0.161E-06 0.226E-02 -.635E+01 0.755E-06 0.807E+02 0.630E+01 -.131E-11 -.890E+02 -.850E-01 0.000E+00 0.819E+01 -.520E-03 -.161E-06 -.226E-02 ----------------------------------------------------------------------------------------------- -.109E-09 -.106E-09 0.843E-10 -.266E-12 0.545E-12 0.398E-12 -.169E-13 -.266E-13 0.124E-13 -.115E-10 -.154E-11 -.154E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31634 0.00000 4.05850 -0.002090 -0.000000 0.031220 5.57412 0.00000 5.54216 0.002090 -0.000000 -0.031220 3.09292 0.00000 8.94315 -0.014048 -0.000000 -0.016759 15.79755 0.00000 0.65751 0.014048 -0.000000 0.016759 22.83367 5.06970 8.13630 -0.054932 -0.005294 0.037142 15.70972 5.06970 1.55618 0.054932 -0.005294 -0.037142 5.88326 3.20278 1.51027 0.054932 0.005294 -0.037142 13.00720 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2.21495 0.00000 5.90069 -0.079080 -0.000000 -0.016944 16.67551 0.00000 3.69997 0.079080 -0.000000 0.016944 23.04490 6.46710 1.41419 0.041261 0.029092 0.010427 15.49849 6.46710 8.27828 -0.041261 0.029092 -0.010427 5.67203 1.80538 8.23237 -0.041261 -0.029092 -0.010427 13.21844 1.80538 1.36828 0.041261 -0.029092 0.010427 20.37070 3.81432 8.81847 0.010624 0.015900 -0.005084 18.17268 3.81432 0.87401 -0.010624 0.015900 0.005084 8.34622 4.45815 0.82810 -0.010624 -0.015900 0.005084 10.54424 4.45815 8.77256 0.010624 -0.015900 -0.005084 20.75269 4.47325 4.04298 -0.017076 0.025304 -0.043917 17.79070 4.47325 5.64950 0.017076 0.025304 0.043917 7.96424 3.79923 5.60359 0.017076 -0.025304 0.043917 10.92622 3.79923 3.99707 -0.017076 -0.025304 -0.043917 20.61274 5.18916 6.36358 0.132360 0.091098 -0.036518 17.93065 5.18916 3.32889 -0.132360 0.091098 0.036518 8.10419 3.08331 3.28298 -0.132360 -0.091098 0.036518 10.78628 3.08331 6.31768 0.132360 -0.091098 -0.036518 20.72852 6.85613 4.59070 0.109079 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0.23056 -0.034220 0.034431 0.028462 0.64162 0.00000 2.09525 0.092543 -0.000000 0.069384 18.24884 0.00000 7.50541 -0.092543 -0.000000 -0.069384 9.76569 0.00000 6.93913 0.048968 -0.000000 -0.078592 9.12478 0.00000 2.66153 -0.048968 -0.000000 0.078592 3.67808 2.85973 6.23082 -0.035132 -0.027199 -0.036901 15.21239 2.85973 3.36984 0.035132 -0.027199 0.036901 25.03885 5.41275 3.41575 0.035132 0.027199 0.036901 13.50454 5.41275 6.27672 -0.035132 0.027199 -0.036901 20.04225 5.86347 1.53215 0.006369 -0.050746 0.038161 18.50114 5.86347 8.16033 -0.006369 -0.050746 -0.038161 8.67468 2.40901 8.11442 -0.006369 0.050746 -0.038161 10.21579 2.40901 1.48624 0.006369 0.050746 0.038161 19.57899 2.31511 6.33055 0.024480 -0.244558 0.065615 18.96440 2.31511 3.36192 -0.024480 -0.244558 -0.065615 9.13794 5.95737 3.31601 -0.024480 0.244558 -0.065615 9.75253 5.95737 6.28465 0.024480 0.244558 0.065615 3.60520 3.08933 3.25638 -0.011685 -0.011421 0.038953 15.28527 3.08933 6.34428 0.011685 -0.011421 -0.038953 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-0.033177 0.020723 -0.039528 25.03671 6.16128 6.50490 -0.033177 -0.020723 -0.039528 13.50667 6.16128 3.18758 0.033177 -0.020723 0.039528 22.42282 3.33377 2.88216 -0.020694 -0.014863 -0.017745 16.12056 3.33377 6.81031 0.020694 -0.014863 0.017745 6.29410 4.93871 6.76441 0.020694 0.014863 0.017745 12.59636 4.93871 2.83625 -0.020694 0.014863 -0.017745 12.99660 0.00000 7.70252 0.058265 -0.000000 0.035118 5.89386 0.00000 1.89814 -0.058265 -0.000000 -0.035118 12.08130 0.00000 9.02625 0.137238 -0.000000 0.042894 6.80916 0.00000 0.57441 -0.137238 -0.000000 -0.042894 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2239324088 eV energy without entropy= -688.2239324088 energy(sigma->0) = -688.22393241 d Force = 0.3650001E-01[ 0.299E-01, 0.431E-01] d Energy = 0.4248916E-01-0.599E-02 d Force = 0.9266853E+00[ 0.916E+00, 0.937E+00] d Ewald = 0.1050494E+01-0.124E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.042489 1 .order -0.042437 -0.048874 -0.036000 (g-gl).g = 0.305E+00 g.g = 0.207E+00 gl.gl = 0.699E+00 g(Force) = 0.173E+00 g(Stress)= 0.340E-01 ortho = 0.185E-01 gamma = 0.43601 trial = 0.22757 opt step = 0.86395 (harmonic = 0.86395) maximal distance =0.03955147 next E = -688.274217 (d E = -0.09277) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7942401E-02 (-0.2568448E+01) number of electron 560.0000132 magnetization augmentation part 35.1066877 magnetization free energy = -0.676394545114E+03 energy without entropy= -0.676394545114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3051316E-01 (-0.6060110E-01) number of electron 560.0000132 magnetization augmentation part 35.1326944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0432 1.0432 free energy = -0.676425058270E+03 energy without entropy= -0.676425058270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7893470E-02 (-0.2428561E-02) number of electron 560.0000132 magnetization augmentation part 35.1313874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 1.1240 1.6569 free energy = -0.676417164800E+03 energy without entropy= -0.676417164800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2630067E-02 (-0.8570819E-03) number of electron 560.0000132 magnetization augmentation part 35.1278594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 2.2273 0.9834 0.9834 free energy = -0.676414534734E+03 energy without entropy= -0.676414534734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2750465E-03 (-0.1123115E-03) number of electron 560.0000132 magnetization augmentation part 35.1278594 magnetization free energy = -0.676414259687E+03 energy without entropy= -0.676414259687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4702 2 -35.4702 3 -35.1361 4 -35.1361 5 -35.1014 6 -35.1014 7 -35.1014 8 -35.1014 9 -39.4934 10 -39.5563 11 -39.2094 12 -39.2094 13 -38.9130 14 -38.9130 15 -38.9130 16 -38.9130 17 -95.0074 18 -95.0074 19 -95.0074 20 -95.0074 21 -94.8015 22 -94.8015 23 -94.8015 24 -94.8015 25 -93.9121 26 -93.9121 27 -93.6778 28 -93.6778 29 -93.3418 30 -93.3418 31 -93.3418 32 -93.3418 33 -74.3389 34 -74.3389 35 -74.3389 36 -74.3389 37 -74.4593 38 -74.4593 39 -74.4593 40 -74.4593 41 -74.4972 42 -74.4972 43 -74.4972 44 -74.4972 45 -74.6412 46 -74.6412 47 -74.6412 48 -74.6412 49 -74.5119 50 -74.5119 51 -74.5119 52 -74.5119 53 -74.4627 54 -74.4626 55 -74.4627 56 -74.4626 57 -74.5689 58 -74.5689 59 -74.5689 60 -74.5689 61 -74.0746 62 -74.0746 63 -74.0746 64 -74.0746 65 -76.3130 66 -76.3130 67 -75.7519 68 -75.7519 69 -75.3569 70 -75.3569 71 -75.3569 72 -75.3569 73 -74.8328 74 -74.8328 75 -74.8328 76 -74.8328 77 -75.2469 78 -75.2469 79 -75.2469 80 -75.2469 81 -75.2559 82 -75.2559 83 -75.2559 84 -75.2559 85 -75.4536 86 -75.4536 87 -39.4891 88 -39.4891 89 -40.2875 90 -40.2875 91 -38.4707 92 -38.4707 93 -40.1463 94 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0.200083 -0.131388 0.000196 3.67477 2.11807 3.14311 0.017266 0.048453 0.030239 15.17455 2.11807 6.44840 -0.017266 0.048453 -0.030239 24.97964 6.17343 6.49420 -0.017266 -0.048453 -0.030239 13.47987 6.17343 3.18891 0.017266 -0.048453 0.030239 22.37043 3.33744 2.87692 -0.042237 -0.024200 -0.043963 16.08907 3.33744 6.80619 0.042237 -0.024200 0.043963 6.28398 4.95407 6.76039 0.042237 0.024200 0.043963 12.56534 4.95407 2.83112 -0.042237 0.024200 -0.043963 12.97245 0.00000 7.68945 0.176031 -0.000000 0.060438 5.87687 0.00000 1.90207 -0.176031 -0.000000 -0.060438 12.05759 0.00000 9.01871 0.198951 -0.000000 0.169101 6.79173 0.00000 0.57280 -0.198951 -0.000000 -0.169101 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2722344609 eV energy without entropy= -688.2722344609 energy(sigma->0) = -688.27223446 d Force = 0.3201666E-01[-0.195E-01, 0.836E-01] d Energy = 0.4830205E-01-0.163E-01 d Force = 0.2436950E+01[ 0.235E+01, 0.252E+01] d Ewald = 0.2842509E+01-0.406E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2187882E-01 (-0.2352260E+00) number of electron 560.0000139 magnetization augmentation part 35.1109574 magnetization free energy = -0.676436413556E+03 energy without entropy= -0.676436413556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1246998E-02 (-0.5531583E-02) number of electron 560.0000139 magnetization augmentation part 35.1328829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1423 1.1423 free energy = -0.676437660553E+03 energy without entropy= -0.676437660553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1064499E-02 (-0.2659054E-03) number of electron 560.0000139 magnetization augmentation part 35.1409995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 1.0906 1.7323 free energy = -0.676436596054E+03 energy without entropy= -0.676436596054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.2316700E-03 (-0.7139283E-04) number of electron 560.0000139 magnetization augmentation part 35.1409995 magnetization free energy = -0.676436364384E+03 energy without entropy= -0.676436364384E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4614 2 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-0.033967 3.08532 0.00000 8.92758 0.007852 0.000000 -0.016393 15.74709 0.00000 0.65939 -0.007852 0.000000 0.016393 22.76043 5.08405 8.12177 -0.048436 -0.004763 0.057431 15.66432 5.08405 1.55723 0.048436 -0.004763 -0.057431 5.86814 3.21275 1.51121 0.048436 0.004763 -0.057431 12.96426 3.21275 8.07576 -0.048436 0.004763 0.057431 9.41620 0.00000 4.79349 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51811 4.14840 4.77048 -0.000000 0.000000 -0.000000 14.31429 4.14840 4.81649 -0.000000 0.000000 -0.000000 19.39251 4.12301 2.43770 0.010992 0.122076 -0.021464 19.03224 4.12301 7.24130 -0.010992 0.122076 0.021464 9.23607 4.17379 7.19528 -0.010992 -0.122076 0.021464 9.59633 4.17379 2.39169 0.010992 -0.122076 -0.021464 21.09863 5.51453 5.00676 0.083161 -0.100741 0.146050 17.32612 5.51453 4.67223 -0.083161 -0.100741 -0.146050 7.52994 2.78227 4.62622 -0.083161 0.100741 -0.146050 11.30246 2.78227 4.96075 0.083161 0.100741 0.146050 16.90354 2.75626 9.43998 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3.98688 -0.042899 -0.083599 0.010649 20.55252 5.21190 6.35790 0.017575 0.072618 -0.105985 17.87223 5.21190 3.32110 -0.017575 0.072618 0.105985 8.07606 3.08490 3.27508 -0.017575 -0.072618 0.105985 10.75634 3.08490 6.31189 0.017575 -0.072618 -0.105985 20.66864 6.87779 4.58421 -0.024906 0.076504 -0.098833 17.75611 6.87779 5.09479 0.024906 0.076504 0.098833 7.95993 1.41901 5.04877 0.024906 -0.076504 0.098833 10.87247 1.41901 4.53820 -0.024906 -0.076504 -0.098833 20.26138 1.42318 9.27271 -0.018076 -0.025552 -0.018131 18.16337 1.42318 0.40629 0.018076 -0.025552 0.018131 8.36720 6.87362 0.36027 0.018076 0.025552 0.018131 10.46520 6.87362 9.22670 -0.018076 0.025552 -0.018131 20.98572 3.03539 1.62219 0.046705 -0.063999 -0.188096 17.43903 3.03539 8.05681 -0.046705 -0.063999 0.188096 7.64285 5.26141 8.01080 -0.046705 0.063999 0.188096 11.18955 5.26141 1.57617 0.046705 0.063999 -0.188096 22.59252 5.54744 5.10773 0.009372 -0.007247 0.003316 15.83223 5.54744 4.57127 -0.009372 -0.007247 -0.003316 6.03606 2.74936 4.52525 -0.009372 0.007247 -0.003316 12.79634 2.74936 5.06172 0.009372 0.007247 0.003316 3.40791 2.73362 0.18621 -0.266710 -0.060400 -0.022572 15.42450 2.73362 9.40076 0.266710 -0.060400 0.022572 25.22067 5.56318 9.44677 0.266710 0.060400 0.022572 13.20408 5.56318 0.23223 -0.266710 0.060400 -0.022572 0.64864 0.00000 2.10670 -0.062471 0.000000 0.096072 18.18376 0.00000 7.48027 0.062471 0.000000 -0.096072 9.74639 0.00000 6.93456 -0.130478 0.000000 -0.408013 9.08601 0.00000 2.65241 0.130478 0.000000 0.408013 3.66688 2.86962 6.21872 0.134177 0.161721 0.066988 15.16552 2.86962 3.36825 -0.134177 0.161721 -0.066988 24.96170 5.42718 3.41426 -0.134177 -0.161721 -0.066988 13.46305 5.42718 6.26474 0.134177 -0.161721 0.066988 19.97967 5.87793 1.54473 -0.053706 -0.066756 -0.021790 18.44508 5.87793 8.13427 0.053706 -0.066756 0.021790 8.64891 2.41887 8.08826 0.053706 0.066756 0.021790 10.18350 2.41887 1.49871 -0.053706 0.066756 -0.021790 19.52066 2.33468 6.33212 -0.194150 -0.266352 0.142071 18.90409 2.33468 3.34688 0.194150 -0.266352 -0.142071 9.10792 5.96212 3.30087 0.194150 0.266352 -0.142071 9.72448 5.96212 6.28610 -0.194150 0.266352 0.142071 3.59246 3.09888 3.25014 0.029589 -0.014488 0.081337 15.23995 3.09888 6.33683 -0.029589 -0.014488 -0.081337 25.03612 5.19792 6.38284 -0.029589 0.014488 -0.081337 13.38863 5.19792 3.29616 0.029589 0.014488 0.081337 12.03955 0.00000 8.03824 -0.181495 0.000000 -0.098241 6.79286 0.00000 1.54873 0.181495 0.000000 0.098241 1.62088 0.00000 2.29612 -0.062701 0.000000 0.057693 17.21153 0.00000 7.29085 0.062701 0.000000 -0.057693 0.17295 0.00000 2.95945 0.190851 0.000000 0.018925 18.65945 0.00000 6.62752 -0.190851 0.000000 -0.018925 10.67361 0.00000 7.33880 0.246860 0.000000 -0.030525 8.15880 0.00000 2.24817 -0.246860 0.000000 0.030525 9.13930 0.00000 7.68479 -0.319956 0.000000 0.243792 9.69310 0.00000 1.90218 0.319956 0.000000 -0.243792 4.31420 2.52824 6.90370 0.089912 0.057514 0.031121 14.51820 2.52824 2.68328 -0.089912 0.057514 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0.145835 0.060354 0.039874 19.53483 1.78224 2.83381 -0.145835 0.060354 -0.039874 9.73865 6.51455 2.78779 -0.145835 -0.060354 -0.039874 9.09375 6.51455 6.79918 0.145835 -0.060354 0.039874 3.67237 2.12029 3.14305 0.015425 0.035230 0.027176 15.16003 2.12029 6.44392 -0.015425 0.035230 -0.027176 24.95620 6.17651 6.48994 -0.015425 -0.035230 -0.027176 13.46855 6.17651 3.18906 0.015425 -0.035230 0.027176 22.34884 3.33825 2.87501 -0.029903 -0.031155 -0.038606 16.07591 3.33825 6.80399 0.029903 -0.031155 0.038606 6.27974 4.95855 6.75797 0.029903 0.031155 0.038606 12.55267 4.95855 2.82900 -0.029903 0.031155 -0.038606 12.96305 0.00000 7.68437 0.163361 0.000000 0.069715 5.86936 0.00000 1.90260 -0.163361 0.000000 -0.069715 12.04872 0.00000 9.01554 0.201874 0.000000 0.149417 6.78368 0.00000 0.57143 -0.201874 0.000000 -0.149417 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3070291842 eV energy without entropy= -688.3070291842 energy(sigma->0) = -688.30702918 d Force = 0.2806605E-01[ 0.249E-01, 0.312E-01] d Energy = 0.3479472E-01-0.673E-02 d Force =-0.3950799E+01[-0.395E+01,-0.395E+01] d Ewald =-0.2870408E+00-0.366E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034795 1 .order -0.034966 -0.039155 -0.030777 (g-gl).g = 0.340E+00 g.g = 0.349E+00 gl.gl = 0.207E+00 g(Force) = 0.322E+00 g(Stress)= 0.268E-01 ortho =-0.513E-02 gamma = 1.64699 trial = 0.11496 opt step = 0.45985 (harmonic = 0.53731) maximal distance =0.04061030 next E = -688.363736 (d E = -0.09150) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1862150E-01 (-0.2113750E+01) number of electron 560.0000150 magnetization augmentation part 35.0862202 magnetization free energy = -0.676455217553E+03 energy without entropy= -0.676455217553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.8569471E-02 (-0.4966009E-01) number of electron 560.0000150 magnetization augmentation part 35.1535888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 1.1269 free energy = -0.676463787025E+03 energy without entropy= -0.676463787025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9688470E-02 (-0.2765594E-02) number of electron 560.0000150 magnetization augmentation part 35.1768194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 1.1516 1.6060 free energy = -0.676454098554E+03 energy without entropy= -0.676454098554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2262258E-02 (-0.7091480E-03) number of electron 560.0000150 magnetization augmentation part 35.1620202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 2.2636 0.9884 0.9884 free energy = -0.676451836296E+03 energy without entropy= -0.676451836296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1616195E-03 (-0.1145809E-03) number of electron 560.0000150 magnetization augmentation part 35.1620202 magnetization free energy = -0.676451674676E+03 energy without entropy= -0.676451674676E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4390 2 -35.4390 3 -35.1141 4 -35.1141 5 -35.0858 6 -35.0858 7 -35.0858 8 -35.0858 9 -39.4168 10 -39.5070 11 -39.1705 12 -39.1705 13 -38.8953 14 -38.8953 15 -38.8953 16 -38.8953 17 -94.9974 18 -94.9974 19 -94.9974 20 -94.9974 21 -94.7955 22 -94.7955 23 -94.7955 24 -94.7955 25 -93.8919 26 -93.8919 27 -93.6364 28 -93.6364 29 -93.3357 30 -93.3357 31 -93.3357 32 -93.3357 33 -74.3436 34 -74.3436 35 -74.3436 36 -74.3436 37 -74.4921 38 -74.4921 39 -74.4921 40 -74.4921 41 -74.5368 42 -74.5368 43 -74.5368 44 -74.5368 45 -74.5871 46 -74.5871 47 -74.5871 48 -74.5871 49 -74.4827 50 -74.4827 51 -74.4827 52 -74.4827 53 -74.4827 54 -74.4827 55 -74.4827 56 -74.4827 57 -74.5341 58 -74.5341 59 -74.5341 60 -74.5341 61 -74.0826 62 -74.0826 63 -74.0826 64 -74.0826 65 -76.1857 66 -76.1857 67 -75.6650 68 -75.6650 69 -75.3438 70 -75.3438 71 -75.3438 72 -75.3438 73 -74.8430 74 -74.8430 75 -74.8430 76 -74.8430 77 -75.2175 78 -75.2175 79 -75.2175 80 -75.2175 81 -75.2374 82 -75.2374 83 -75.2374 84 -75.2374 85 -75.4157 86 -75.4157 87 -39.3927 88 -39.3927 89 -40.1646 90 -40.1646 91 -38.3962 92 -38.3962 93 -39.9075 94 -39.9075 95 -38.4865 96 -38.4865 97 -38.4865 98 -38.4865 99 -39.0285 100 -39.0285 101 -39.0285 102 -39.0285 103 -38.1736 104 -38.1739 105 -38.1736 106 -38.1739 107 -38.7876 108 -38.7877 109 -38.7876 110 -38.7877 111 -38.9147 112 -38.9144 113 -38.9147 114 -38.9144 115 -39.1020 116 -39.1020 117 -39.1020 118 -39.1020 119 -38.7898 120 -38.7899 121 -38.7898 122 -38.7899 123 -38.5056 124 -38.5056 125 -38.5056 126 -38.5056 127 -38.8713 128 -38.8713 129 -39.0734 130 -39.0734 E-fermi : -0.3216 XC(G=0): -8.4957 alpha+bet : -7.6485 Fermi energy: -0.3215692524 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -19.0278 2.00000 53 -19.0059 2.00000 54 -18.9836 2.00000 55 -18.9623 2.00000 56 -18.9331 2.00000 57 -18.9206 2.00000 58 -18.9172 2.00000 59 -18.8498 2.00000 60 -18.8437 2.00000 61 -18.7964 2.00000 62 -18.7933 2.00000 63 -13.4940 2.00000 64 -13.4934 2.00000 65 -13.1666 2.00000 66 -13.1664 2.00000 67 -13.0549 2.00000 68 -13.0526 2.00000 69 -12.9310 2.00000 70 -12.9306 2.00000 71 -11.6770 2.00000 72 -11.6768 2.00000 73 -11.6524 2.00000 74 -11.6501 2.00000 75 -11.6278 2.00000 76 -11.6278 2.00000 77 -11.4014 2.00000 78 -11.4005 2.00000 79 -11.3790 2.00000 80 -11.3788 2.00000 81 -11.3638 2.00000 82 -11.3628 2.00000 83 -11.3607 2.00000 84 -11.3479 2.00000 85 -11.3430 2.00000 86 -11.3405 2.00000 87 -11.3201 2.00000 88 -11.3144 2.00000 89 -11.3140 2.00000 90 -11.3089 2.00000 91 -11.3074 2.00000 92 -11.3031 2.00000 93 -11.2881 2.00000 94 -11.2873 2.00000 95 -9.5554 2.00000 96 -9.3803 2.00000 97 -9.3223 2.00000 98 -9.1829 2.00000 99 -9.1590 2.00000 100 -8.9662 2.00000 101 -8.9007 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0.901E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25227 0.00000 4.05319 -0.009092 -0.000000 0.038520 5.52938 0.00000 5.52015 0.009092 -0.000000 -0.038520 3.07890 0.00000 8.91189 0.001883 -0.000000 -0.016324 15.70276 0.00000 0.66146 -0.001883 -0.000000 0.016324 22.69615 5.09333 8.10933 -0.039872 0.000594 0.071102 15.62433 5.09333 1.55733 0.039872 0.000594 -0.071102 5.85491 3.21937 1.51067 0.039872 -0.000594 -0.071102 12.92674 3.21937 8.06267 -0.039872 -0.000594 0.071102 9.39083 0.00000 4.78667 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50612 4.15635 4.76334 -0.000000 -0.000000 0.000000 14.27553 4.15635 4.81000 -0.000000 -0.000000 0.000000 19.33905 4.13832 2.43238 -0.010271 0.028653 -0.002488 18.98143 4.13832 7.23428 0.010271 0.028653 0.002488 9.21202 4.17437 7.18763 0.010271 -0.028653 0.002488 9.56964 4.17437 2.38572 -0.010271 -0.028653 -0.002488 21.03900 5.52540 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10.48450 4.48798 8.74894 -0.030441 0.196251 0.141157 20.63028 4.50376 4.02507 -0.072435 0.054244 0.022650 17.69020 4.50376 5.64159 0.072435 0.054244 -0.022650 7.92078 3.80893 5.59493 0.072435 -0.054244 -0.022650 10.86087 3.80893 3.97841 -0.072435 -0.054244 0.022650 20.50001 5.22835 6.34959 -0.150900 -0.017896 0.063213 17.82047 5.22835 3.31708 0.150900 -0.017896 -0.063213 8.05105 3.08434 3.27042 0.150900 0.017896 -0.063213 10.73060 3.08434 6.30293 -0.150900 0.017896 0.063213 20.61504 6.89353 4.57719 -0.055319 -0.041680 -0.107422 17.70544 6.89353 5.08947 0.055319 -0.041680 0.107422 7.93603 1.41917 5.04281 0.055319 0.041680 0.107422 10.84562 1.41917 4.53054 -0.055319 0.041680 -0.107422 20.20758 1.42149 9.26323 -0.015980 0.083035 -0.011238 18.11290 1.42149 0.40343 0.015980 0.083035 0.011238 8.34349 6.89121 0.35677 0.015980 -0.083035 0.011238 10.43817 6.89121 9.21657 -0.015980 -0.083035 -0.011238 20.93267 3.03796 1.62471 -0.046411 -0.028811 -0.101006 17.38781 3.03796 8.04195 0.046411 -0.028811 0.101006 7.61840 5.27473 7.99529 0.046411 0.028811 0.101006 11.16326 5.27473 1.57806 -0.046411 0.028811 -0.101006 22.53001 5.56148 5.10501 0.147167 -0.064552 -0.036513 15.79047 5.56148 4.56165 -0.147167 -0.064552 0.036513 6.02106 2.75121 4.51499 -0.147167 0.064552 0.036513 12.76059 2.75121 5.05835 0.147167 0.064552 -0.036513 3.39784 2.73375 0.18714 -0.010876 -0.049800 -0.027287 15.38381 2.73375 9.38621 0.010876 -0.049800 0.027287 25.15323 5.57894 9.43286 0.010876 0.049800 0.027287 13.16725 5.57894 0.23380 -0.010876 0.049800 -0.027287 0.65256 0.00000 2.11520 -0.107542 -0.000000 -0.027066 18.12909 0.00000 7.45814 0.107542 -0.000000 0.027066 9.72743 0.00000 6.92148 -0.478846 -0.000000 -0.080522 9.05423 0.00000 2.65187 0.478846 -0.000000 0.080522 3.65951 2.87870 6.20814 0.029070 0.056751 0.037325 15.12214 2.87870 3.36520 -0.029070 0.056751 -0.037325 24.89155 5.43399 3.41186 -0.029070 -0.056751 -0.037325 13.42893 5.43399 6.25480 0.029070 -0.056751 0.037325 19.92478 5.88583 1.55299 -0.242116 0.081581 0.080399 18.39570 5.88583 8.11367 0.242116 0.081581 -0.080399 8.62629 2.42686 8.06701 0.242116 -0.081581 -0.080399 10.15536 2.42686 1.50633 -0.242116 -0.081581 0.080399 19.46664 2.34317 6.33320 -0.199653 0.032907 0.004185 18.85384 2.34317 3.33346 0.199653 0.032907 -0.004185 9.08442 5.96952 3.28681 0.199653 -0.032907 -0.004185 9.69723 5.96952 6.28654 -0.199653 -0.032907 0.004185 3.58224 3.10471 3.24532 -0.000413 0.032142 0.075376 15.19941 3.10471 6.32802 0.000413 0.032142 -0.075376 24.96883 5.20798 6.37468 0.000413 -0.032142 -0.075376 13.35165 5.20798 3.29198 -0.000413 -0.032142 0.075376 12.01167 0.00000 8.02756 -0.145902 -0.000000 -0.039911 6.76999 0.00000 1.54578 0.145902 -0.000000 0.039911 1.62567 0.00000 2.29575 -0.040125 -0.000000 0.095408 17.15598 0.00000 7.27759 0.040125 -0.000000 -0.095408 0.18014 0.00000 2.96847 0.189703 -0.000000 0.068056 18.60152 0.00000 6.60487 -0.189703 -0.000000 -0.068056 10.64893 0.00000 7.33862 0.267217 -0.000000 -0.048936 8.13273 0.00000 2.23472 -0.267217 -0.000000 0.048936 9.10449 0.00000 7.66985 -0.039452 -0.000000 -0.081368 9.67716 0.00000 1.90349 0.039452 -0.000000 0.081368 4.30549 2.53631 6.89302 0.113326 0.054841 0.050341 14.47616 2.53631 2.68033 -0.113326 0.054841 -0.050341 24.24558 5.77639 2.72699 -0.113326 -0.054841 -0.050341 14.07490 5.77639 6.93968 0.113326 -0.054841 0.050341 3.11412 2.09576 5.97924 -0.142565 -0.072927 -0.111135 15.66754 2.09576 3.59410 0.142565 -0.072927 0.111135 25.43695 6.21693 3.64076 0.142565 0.072927 0.111135 12.88353 6.21693 6.02590 -0.142565 0.072927 -0.111135 20.89667 6.07127 1.47855 0.035794 0.005543 0.102369 17.42381 6.07127 8.18811 -0.035794 0.005543 -0.102369 7.65440 2.24142 8.14145 -0.035794 -0.005543 -0.102369 11.12725 2.24142 1.43189 0.035794 -0.005543 0.102369 19.54194 6.52278 2.19149 0.173357 0.037713 0.066254 18.77854 6.52278 7.47518 -0.173357 0.037713 -0.066254 9.00913 1.78991 7.42852 -0.173357 -0.037713 -0.066254 9.77252 1.78991 2.14483 0.173357 -0.037713 0.066254 20.28408 1.80925 6.27120 0.137540 -0.023486 0.013583 18.03640 1.80925 3.39546 -0.137540 -0.023486 -0.013583 8.26699 6.50344 3.34880 -0.137540 0.023486 -0.013583 10.51467 6.50344 6.22454 0.137540 0.023486 0.013583 18.84172 1.80592 6.85806 -0.014203 -0.148309 0.164966 19.47876 1.80592 2.80860 0.014203 -0.148309 -0.164966 9.70934 6.50677 2.76194 0.014203 0.148309 -0.164966 9.07231 6.50677 6.81140 -0.014203 0.148309 0.164966 3.66516 2.12695 3.14284 0.009336 -0.000773 0.018791 15.11649 2.12695 6.43050 -0.009336 -0.000773 -0.018791 24.88590 6.18574 6.47716 -0.009336 0.000773 -0.018791 13.43458 6.18574 3.18950 0.009336 0.000773 0.018791 22.28407 3.34067 2.86929 0.003208 -0.051917 -0.024722 16.03641 3.34067 6.79737 -0.003208 -0.051917 0.024722 6.26700 4.97202 6.75071 -0.003208 0.051917 0.024722 12.51466 4.97202 2.82263 0.003208 0.051917 -0.024722 12.93482 0.00000 7.66917 0.128596 -0.000000 0.095619 5.84683 0.00000 1.90417 -0.128596 -0.000000 -0.095619 12.02211 0.00000 9.00603 0.210520 -0.000000 0.091105 6.75955 0.00000 0.56732 -0.210520 -0.000000 -0.091105 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3603903753 eV energy without entropy= -688.3603903753 energy(sigma->0) = -688.36039038 d Force = 0.4607937E-01[ 0.175E-01, 0.747E-01] d Energy = 0.5336119E-01-0.728E-02 d Force =-0.1192423E+02[-0.120E+02,-0.119E+02] d Ewald =-0.9707179E+00-0.110E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.6122051E-02 (-0.8085189E-01) number of electron 560.0000150 magnetization augmentation part 35.1510345 magnetization free energy = -0.676445714245E+03 energy without entropy= -0.676445714245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4787354E-03 (-0.1897987E-02) number of electron 560.0000150 magnetization augmentation part 35.1619440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 1.1615 free energy = -0.676446192980E+03 energy without entropy= -0.676446192980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3845876E-03 (-0.7962933E-04) number of electron 560.0000150 magnetization augmentation part 35.1619440 magnetization free energy = -0.676445808393E+03 energy without entropy= -0.676445808393E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4291 2 -35.4291 3 -35.1054 4 -35.1054 5 -35.0804 6 -35.0804 7 -35.0804 8 -35.0804 9 -39.4057 10 -39.4977 11 -39.1661 12 -39.1661 13 -38.8935 14 -38.8935 15 -38.8935 16 -38.8935 17 -94.9936 18 -94.9936 19 -94.9936 20 -94.9936 21 -94.7914 22 -94.7914 23 -94.7914 24 -94.7914 25 -93.8861 26 -93.8861 27 -93.6275 28 -93.6275 29 -93.3319 30 -93.3319 31 -93.3319 32 -93.3319 33 -74.3437 34 -74.3437 35 -74.3437 36 -74.3437 37 -74.4975 38 -74.4975 39 -74.4975 40 -74.4975 41 -74.5402 42 -74.5402 43 -74.5402 44 -74.5402 45 -74.5835 46 -74.5835 47 -74.5835 48 -74.5835 49 -74.4807 50 -74.4807 51 -74.4807 52 -74.4807 53 -74.4839 54 -74.4839 55 -74.4839 56 -74.4839 57 -74.5258 58 -74.5258 59 -74.5258 60 -74.5258 61 -74.0805 62 -74.0805 63 -74.0805 64 -74.0805 65 -76.1683 66 -76.1683 67 -75.6552 68 -75.6552 69 -75.3434 70 -75.3434 71 -75.3434 72 -75.3434 73 -74.8447 74 -74.8447 75 -74.8447 76 -74.8447 77 -75.2108 78 -75.2108 79 -75.2108 80 -75.2108 81 -75.2357 82 -75.2357 83 -75.2357 84 -75.2357 85 -75.4120 86 -75.4120 87 -39.3824 88 -39.3824 89 -40.1490 90 -40.1490 91 -38.3892 92 -38.3892 93 -39.8703 94 -39.8703 95 -38.4868 96 -38.4867 97 -38.4868 98 -38.4867 99 -39.0184 100 -39.0184 101 -39.0184 102 -39.0184 103 -38.1810 104 -38.1813 105 -38.1810 106 -38.1813 107 -38.7752 108 -38.7753 109 -38.7752 110 -38.7753 111 -38.9198 112 -38.9195 113 -38.9198 114 -38.9195 115 -39.1081 116 -39.1081 117 -39.1081 118 -39.1081 119 -38.7872 120 -38.7873 121 -38.7872 122 -38.7873 123 -38.5026 124 -38.5026 125 -38.5026 126 -38.5026 127 -38.8648 128 -38.8648 129 -39.0666 130 -39.0666 E-fermi : -0.3112 XC(G=0): -8.4976 alpha+bet : -7.6521 Fermi energy: -0.3111866137 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1478 2.00000 2 -28.1478 2.00000 3 -27.8405 2.00000 4 -27.8404 2.00000 5 -27.8103 2.00000 6 -27.8101 2.00000 7 -27.8044 2.00000 8 -27.8044 2.00000 9 -23.4389 2.00000 10 -23.4301 2.00000 11 -23.3719 2.00000 12 -23.3695 2.00000 13 -23.1706 2.00000 14 -23.1638 2.00000 15 -23.1106 2.00000 16 -23.1052 2.00000 17 -20.8524 2.00000 18 -20.8424 2.00000 19 -20.5374 2.00000 20 -20.5256 2.00000 21 -20.0650 2.00000 22 -20.0610 2.00000 23 -20.0362 2.00000 24 -19.9990 2.00000 25 -19.9881 2.00000 26 -19.9788 2.00000 27 -19.9753 2.00000 28 -19.9438 2.00000 29 -19.8995 2.00000 30 -19.8960 2.00000 31 -19.8870 2.00000 32 -19.8824 2.00000 33 -19.8421 2.00000 34 -19.8364 2.00000 35 -19.6150 2.00000 36 -19.5938 2.00000 37 -19.5358 2.00000 38 -19.5118 2.00000 39 -19.2807 2.00000 40 -19.2507 2.00000 41 -19.2486 2.00000 42 -19.2456 2.00000 43 -19.1956 2.00000 44 -19.1766 2.00000 45 -19.1761 2.00000 46 -19.1487 2.00000 47 -19.1040 2.00000 48 -19.0833 2.00000 49 -19.0810 2.00000 50 -19.0472 2.00000 51 -19.0256 2.00000 52 -19.0218 2.00000 53 -19.0038 2.00000 54 -18.9848 2.00000 55 -18.9645 2.00000 56 -18.9327 2.00000 57 -18.9239 2.00000 58 -18.9208 2.00000 59 -18.8562 2.00000 60 -18.8492 2.00000 61 -18.8021 2.00000 62 -18.7982 2.00000 63 -13.4898 2.00000 64 -13.4892 2.00000 65 -13.1580 2.00000 66 -13.1578 2.00000 67 -13.0534 2.00000 68 -13.0511 2.00000 69 -12.9294 2.00000 70 -12.9291 2.00000 71 -11.6698 2.00000 72 -11.6696 2.00000 73 -11.6438 2.00000 74 -11.6414 2.00000 75 -11.6204 2.00000 76 -11.6204 2.00000 77 -11.3973 2.00000 78 -11.3964 2.00000 79 -11.3731 2.00000 80 -11.3726 2.00000 81 -11.3590 2.00000 82 -11.3576 2.00000 83 -11.3556 2.00000 84 -11.3431 2.00000 85 -11.3374 2.00000 86 -11.3343 2.00000 87 -11.3165 2.00000 88 -11.3111 2.00000 89 -11.3108 2.00000 90 -11.3050 2.00000 91 -11.3039 2.00000 92 -11.2997 2.00000 93 -11.2851 2.00000 94 -11.2842 2.00000 95 -9.5530 2.00000 96 -9.3792 2.00000 97 -9.3202 2.00000 98 -9.1808 2.00000 99 -9.1572 2.00000 100 -8.9603 2.00000 101 -8.8991 2.00000 102 -8.8339 2.00000 103 -8.7849 2.00000 104 -8.7800 2.00000 105 -8.4765 2.00000 106 -8.4542 2.00000 107 -8.1102 2.00000 108 -8.1016 2.00000 109 -8.0458 2.00000 110 -7.9595 2.00000 111 -7.8699 2.00000 112 -7.8610 2.00000 113 -7.8507 2.00000 114 -7.7603 2.00000 115 -7.7508 2.00000 116 -7.7125 2.00000 117 -7.7117 2.00000 118 -7.7067 2.00000 119 -7.6744 2.00000 120 -7.6191 2.00000 121 -7.5715 2.00000 122 -7.5470 2.00000 123 -7.5008 2.00000 124 -7.4771 2.00000 125 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-2.0059 2.00000 226 -2.0017 2.00000 227 -1.9817 2.00000 228 -1.9565 2.00000 229 -1.7905 2.00000 230 -1.7817 2.00000 231 -1.7518 2.00000 232 -1.7157 2.00000 233 -1.7098 2.00000 234 -1.6659 2.00000 235 -1.6583 2.00000 236 -1.6422 2.00000 237 -1.6299 2.00000 238 -1.5830 2.00000 239 -1.5388 2.00000 240 -1.5105 2.00000 241 -1.4816 2.00000 242 -1.4503 2.00000 243 -1.3960 2.00000 244 -1.3875 2.00000 245 -1.3171 2.00000 246 -1.2653 2.00000 247 -1.2573 2.00000 248 -1.2525 2.00000 249 -1.1727 2.00000 250 -1.1706 2.00000 251 -1.1380 2.00000 252 -1.1325 2.00000 253 -1.1288 2.00000 254 -1.0888 2.00000 255 -1.0659 2.00000 256 -1.0378 2.00000 257 -1.0222 2.00000 258 -1.0135 2.00000 259 -0.9925 2.00000 260 -0.9911 2.00000 261 -0.9774 2.00000 262 -0.9612 2.00000 263 -0.9360 2.00000 264 -0.9323 2.00000 265 -0.8957 2.00000 266 -0.8716 2.00000 267 -0.8442 2.00000 268 -0.8330 2.00000 269 -0.8243 2.00000 270 -0.8203 2.00000 271 -0.8106 2.00000 272 -0.7805 2.00000 273 -0.7759 2.00000 274 -0.7658 2.00000 275 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0.007645 0.042498 -0.073504 24.95569 5.20995 6.37308 0.007645 -0.042498 -0.073504 13.34444 5.20995 3.29117 -0.007645 -0.042498 0.073504 12.00622 0.00000 8.02548 -0.137117 -0.000000 -0.027434 6.76552 0.00000 1.54520 0.137117 -0.000000 0.027434 1.62660 0.00000 2.29568 -0.037401 -0.000000 0.102811 17.14514 0.00000 7.27500 0.037401 -0.000000 -0.102811 0.18154 0.00000 2.97023 0.190153 -0.000000 0.076642 18.59021 0.00000 6.60045 -0.190153 -0.000000 -0.076642 10.64411 0.00000 7.33858 0.268977 -0.000000 -0.053555 8.12764 0.00000 2.23210 -0.268977 -0.000000 0.053555 9.09769 0.00000 7.66694 0.014000 -0.000000 -0.141455 9.67405 0.00000 1.90375 -0.014000 -0.000000 0.141455 4.30379 2.53788 6.89093 0.117405 0.054692 0.053515 14.46796 2.53788 2.67975 -0.117405 0.054692 -0.053515 24.23215 5.77792 2.72654 -0.117405 -0.054692 -0.053515 14.06798 5.77792 6.93772 0.117405 -0.054692 0.053515 3.11326 2.09670 5.97659 -0.133602 -0.055803 -0.107112 15.65849 2.09670 3.59409 0.133602 -0.055803 0.107112 25.42268 6.21909 3.64088 0.133602 0.055803 0.107112 12.87745 6.21909 6.02337 -0.133602 0.055803 -0.107112 20.88555 6.07215 1.47951 0.055354 0.013276 0.101613 17.41458 6.07215 8.18474 -0.055354 0.013276 -0.101613 7.65039 2.24365 8.13796 -0.055354 -0.013276 -0.101613 11.12136 2.24365 1.43272 0.055354 -0.013276 0.101613 19.53210 6.52239 2.19704 0.192253 0.022142 0.033639 18.76802 6.52239 7.46721 -0.192253 0.022142 -0.033639 9.00383 1.79341 7.42043 -0.192253 -0.022142 -0.033639 9.76791 1.79341 2.15025 0.192253 -0.022142 0.033639 20.27240 1.81108 6.26998 0.169761 -0.048246 0.011789 18.02772 1.81108 3.39427 -0.169761 -0.048246 -0.011789 8.26353 6.50471 3.34749 -0.169761 0.048246 -0.011789 10.50821 6.50471 6.22319 0.169761 0.048246 0.011789 18.83232 1.81055 6.86057 -0.044078 -0.187388 0.188574 19.46781 1.81055 2.80368 0.044078 -0.187388 -0.188574 9.70362 6.50525 2.75690 0.044078 0.187388 -0.188574 9.06813 6.50525 6.81379 -0.044078 0.187388 0.188574 3.66376 2.12825 3.14280 0.008280 -0.008913 0.017067 15.10799 2.12825 6.42788 -0.008280 -0.008913 -0.017067 24.87218 6.18754 6.47467 -0.008280 0.008913 -0.017067 13.42795 6.18754 3.18958 0.008280 0.008913 0.017067 22.27143 3.34114 2.86817 0.010463 -0.055960 -0.021393 16.02870 3.34114 6.79608 -0.010463 -0.055960 0.021393 6.26451 4.97465 6.74929 -0.010463 0.055960 0.021393 12.50724 4.97465 2.82139 0.010463 0.055960 -0.021393 12.92932 0.00000 7.66620 0.120929 -0.000000 0.101037 5.84243 0.00000 1.90448 -0.120929 -0.000000 -0.101037 12.01691 0.00000 9.00417 0.212020 -0.000000 0.078633 6.75484 0.00000 0.56651 -0.212020 -0.000000 -0.078633 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3619505137 eV energy without entropy= -688.3619505137 energy(sigma->0) = -688.36195051 d Force = 0.2324966E-02[ 0.123E-02, 0.342E-02] d Energy = 0.1560138E-02 0.765E-03 d Force =-0.2332737E+01[-0.233E+01,-0.233E+01] d Ewald =-0.2055556E+00-0.213E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1861669E-01 (-0.2240486E+00) number of electron 560.0000143 magnetization augmentation part 35.1368500 magnetization free energy = -0.676464809673E+03 energy without entropy= -0.676464809673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1285713E-02 (-0.5807836E-02) number of electron 560.0000144 magnetization augmentation part 35.1602452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1703 1.1703 free energy = -0.676466095386E+03 energy without entropy= -0.676466095386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.9894187E-03 (-0.2912746E-03) number of electron 560.0000144 magnetization augmentation part 35.1602452 magnetization free energy = -0.676465105967E+03 energy without entropy= -0.676465105967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4243 2 -35.4243 3 -35.0979 4 -35.0979 5 -35.0768 6 -35.0768 7 -35.0768 8 -35.0768 9 -39.3941 10 -39.4799 11 -39.1557 12 -39.1557 13 -38.8808 14 -38.8808 15 -38.8808 16 -38.8808 17 -94.9909 18 -94.9909 19 -94.9909 20 -94.9909 21 -94.7833 22 -94.7833 23 -94.7833 24 -94.7833 25 -93.8861 26 -93.8861 27 -93.6229 28 -93.6229 29 -93.3358 30 -93.3358 31 -93.3358 32 -93.3358 33 -74.3425 34 -74.3425 35 -74.3425 36 -74.3425 37 -74.4786 38 -74.4786 39 -74.4786 40 -74.4786 41 -74.5268 42 -74.5268 43 -74.5268 44 -74.5268 45 -74.5933 46 -74.5933 47 -74.5933 48 -74.5933 49 -74.4563 50 -74.4563 51 -74.4563 52 -74.4563 53 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alpha+bet : -7.6581 Fermi energy: -0.3041688201 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1434 2.00000 2 -28.1434 2.00000 3 -27.8334 2.00000 4 -27.8332 2.00000 5 -27.8071 2.00000 6 -27.8069 2.00000 7 -27.8012 2.00000 8 -27.8012 2.00000 9 -23.4335 2.00000 10 -23.4246 2.00000 11 -23.3664 2.00000 12 -23.3640 2.00000 13 -23.1847 2.00000 14 -23.1782 2.00000 15 -23.1250 2.00000 16 -23.1198 2.00000 17 -20.8305 2.00000 18 -20.8205 2.00000 19 -20.5030 2.00000 20 -20.4911 2.00000 21 -20.0507 2.00000 22 -20.0469 2.00000 23 -20.0094 2.00000 24 -19.9731 2.00000 25 -19.9679 2.00000 26 -19.9585 2.00000 27 -19.9485 2.00000 28 -19.9230 2.00000 29 -19.8888 2.00000 30 -19.8848 2.00000 31 -19.8820 2.00000 32 -19.8726 2.00000 33 -19.8323 2.00000 34 -19.8257 2.00000 35 -19.6126 2.00000 36 -19.5908 2.00000 37 -19.5281 2.00000 38 -19.5029 2.00000 39 -19.2731 2.00000 40 -19.2381 2.00000 41 -19.2267 2.00000 42 -19.2247 2.00000 43 -19.1815 2.00000 44 -19.1732 2.00000 45 -19.1627 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7.0656 0.00000 297 7.1835 0.00000 298 7.2059 0.00000 299 7.3402 0.00000 300 7.3446 0.00000 301 7.4038 0.00000 302 7.4560 0.00000 303 7.4807 0.00000 304 7.5645 0.00000 305 7.5693 0.00000 306 7.6420 0.00000 307 7.6877 0.00000 308 7.7059 0.00000 309 7.7117 0.00000 310 7.7429 0.00000 311 7.8352 0.00000 312 7.8372 0.00000 313 7.8462 0.00000 314 7.8949 0.00000 315 7.9731 0.00000 316 7.9765 0.00000 317 8.0207 0.00000 318 8.0256 0.00000 319 8.0600 0.00000 320 8.0626 0.00000 321 8.1085 0.00000 322 8.1149 0.00000 323 8.1859 0.00000 324 8.1954 0.00000 325 8.2295 0.00000 326 8.2393 0.00000 327 8.2945 0.00000 328 8.3440 0.00000 329 8.3895 0.00000 330 8.3986 0.00000 331 8.4046 0.00000 332 8.4675 0.00000 333 8.5238 0.00000 334 8.5620 0.00000 335 8.5701 0.00000 336 8.6660 0.00000 337 8.6668 0.00000 338 8.6975 0.00000 339 8.7370 0.00000 340 8.7391 0.00000 341 8.7391 0.00000 342 8.8055 0.00000 343 8.8074 0.00000 344 8.8714 0.00000 345 8.8748 0.00000 346 8.9258 0.00000 347 8.9323 0.00000 348 8.9605 0.00000 349 8.9818 0.00000 350 9.0335 0.00000 351 9.0377 0.00000 352 9.1163 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1434 2.00000 2 -28.1434 2.00000 3 -27.8333 2.00000 4 -27.8333 2.00000 5 -27.8070 2.00000 6 -27.8070 2.00000 7 -27.8012 2.00000 8 -27.8012 2.00000 9 -23.4326 2.00000 10 -23.4255 2.00000 11 -23.3673 2.00000 12 -23.3630 2.00000 13 -23.1852 2.00000 14 -23.1777 2.00000 15 -23.1245 2.00000 16 -23.1203 2.00000 17 -20.8305 2.00000 18 -20.8205 2.00000 19 -20.5030 2.00000 20 -20.4911 2.00000 21 -20.0497 2.00000 22 -20.0487 2.00000 23 -20.0057 2.00000 24 -19.9793 2.00000 25 -19.9643 2.00000 26 -19.9631 2.00000 27 -19.9428 2.00000 28 -19.9218 2.00000 29 -19.8892 2.00000 30 -19.8853 2.00000 31 -19.8808 2.00000 32 -19.8773 2.00000 33 -19.8286 2.00000 34 -19.8274 2.00000 35 -19.6128 2.00000 36 -19.5904 2.00000 37 -19.5277 2.00000 38 -19.5034 2.00000 39 -19.2720 2.00000 40 -19.2417 2.00000 41 -19.2260 2.00000 42 -19.2249 2.00000 43 -19.1792 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4.97805 2.81873 0.018370 0.055753 -0.012947 12.92483 0.00000 7.66149 0.041365 -0.000000 0.109722 5.83629 0.00000 1.90340 -0.041365 0.000000 -0.109722 12.01355 0.00000 9.00044 0.187508 -0.000000 0.031426 6.74758 0.00000 0.56446 -0.187508 0.000000 -0.031426 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3935507895 eV energy without entropy= -688.3935507895 energy(sigma->0) = -688.39355079 d Force = 0.3204791E-01[ 0.252E-01, 0.389E-01] d Energy = 0.3160028E-01 0.448E-03 d Force =-0.1214265E+01[-0.124E+01,-0.119E+01] d Ewald = 0.3312676E+01-0.453E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031600 1 .order -0.032091 -0.038945 -0.025237 (g-gl).g = 0.155E+00 g.g = 0.194E+00 gl.gl = 0.349E+00 g(Force) = 0.189E+00 g(Stress)= 0.483E-02 ortho = 0.807E-02 gamma = 0.44273 trial = 0.19740 opt step = 0.56085 (harmonic = 0.56085) maximal distance =0.02283861 next E = -688.417275 (d E = -0.05532) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1342291E-02 (-0.7581016E+00) number of electron 560.0000128 magnetization augmentation part 35.1141850 magnetization free energy = -0.676464753095E+03 energy without entropy= -0.676464753095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3617013E-02 (-0.1957474E-01) number of electron 560.0000129 magnetization augmentation part 35.1585150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 1.1747 free energy = -0.676468370108E+03 energy without entropy= -0.676468370108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3404519E-02 (-0.1035628E-02) number of electron 560.0000129 magnetization augmentation part 35.1717947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 1.0904 1.7730 free energy = -0.676464965590E+03 energy without entropy= -0.676464965590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7106422E-03 (-0.3109467E-03) number of electron 560.0000129 magnetization augmentation part 35.1717947 magnetization free energy = -0.676464254948E+03 energy without entropy= -0.676464254948E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4337 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2901996 Edisp (eV): -11.95110 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1124.04610 1124.04610 1124.04610 Ewald -4921.08106 -7838.00147 -7827.07444 0.00000 0.00000 228.90345 Hartree 6012.96075 4029.23569 4325.59913 -0.00008 0.00004 218.64371 E(xc) -2506.90366 -2512.35188 -2513.07137 0.00031 0.00003 0.45724 Local -9260.53564 -4575.31721 -4919.89086 0.00343 -0.00007 -463.01070 n-local -683.34262 -689.26240 -694.76838 0.00249 -0.00533 -0.02841 augment 152.77665 165.69620 166.90437 0.00080 0.00058 1.66579 Kinetic 10096.19909 10307.79304 10351.56588 0.06790 0.00278 11.67289 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.02764 -13.19431 -14.15511 -0.00000 0.00000 0.00283 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4153521290 eV energy without entropy= -688.4153521290 energy(sigma->0) = -688.41535213 d Force = 0.2319845E-01[-0.408E-04, 0.464E-01] d Energy = 0.2180134E-01 0.140E-02 d Force =-0.2385448E+01[-0.248E+01,-0.229E+01] d Ewald = 0.5952311E+01-0.834E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1510932E-01 (-0.3150916E+00) number of electron 560.0000120 magnetization augmentation part 35.1246182 magnetization free energy = -0.676480074910E+03 energy without entropy= -0.676480074910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1893679E-02 (-0.8450401E-02) number of electron 560.0000120 magnetization augmentation part 35.1574445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 1.0646 free energy = -0.676481968589E+03 energy without entropy= -0.676481968589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1096518E-02 (-0.3757616E-03) number of electron 560.0000120 magnetization augmentation part 35.1643686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 1.0294 1.6389 free energy = -0.676480872070E+03 energy without entropy= -0.676480872070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2338301E-03 (-0.1186587E-03) number of electron 560.0000120 magnetization augmentation part 35.1643686 magnetization free energy = -0.676480638240E+03 energy without entropy= -0.676480638240E+03 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-.733E-11 -.114E-10 0.818E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22207 0.00000 4.04503 -0.000268 0.000000 0.031114 5.50785 0.00000 5.49923 0.000268 0.000000 -0.031114 3.07063 0.00000 8.88379 -0.022614 0.000000 -0.022535 15.65928 0.00000 0.66047 0.022614 0.000000 0.022535 22.62902 5.10167 8.08557 -0.038735 -0.004551 0.075856 15.58737 5.10167 1.54882 0.038735 -0.004551 -0.075856 5.84413 3.22549 1.50375 0.038735 0.004551 -0.075856 12.88578 3.22549 8.04051 -0.038735 0.004551 0.075856 9.36496 0.00000 4.77213 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49334 4.16358 4.74960 0.000000 0.000000 0.000000 14.23658 4.16358 4.79466 0.000000 0.000000 0.000000 19.28526 4.15405 2.41965 -0.026659 -0.084855 0.033095 18.93113 4.15405 7.21474 0.026659 -0.084855 -0.033095 9.18789 4.17311 7.16968 0.026659 0.084855 -0.033095 9.54202 4.17311 2.37458 -0.026659 0.084855 0.033095 20.98666 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1.81906 6.25429 -0.101537 0.108201 0.031897 17.98809 1.81906 3.38011 0.101537 0.108201 -0.031897 8.24485 6.50810 3.33504 0.101537 -0.108201 -0.031897 10.48507 6.50810 6.20922 -0.101537 -0.108201 0.031897 18.79170 1.82397 6.87226 0.061186 -0.134015 0.095783 19.42470 1.82397 2.76214 -0.061186 -0.134015 -0.095783 9.68146 6.50320 2.71707 -0.061186 0.134015 -0.095783 9.04846 6.50320 6.82719 0.061186 0.134015 0.095783 3.65840 2.13364 3.13991 0.011408 0.020545 0.024479 15.07151 2.13364 6.40435 -0.011408 0.020545 -0.024479 24.81475 6.19353 6.44942 -0.011408 -0.020545 -0.024479 13.40164 6.19353 3.18498 0.011408 -0.020545 0.024479 22.21994 3.33898 2.85385 0.013033 -0.046586 -0.004767 15.99645 3.33898 6.78055 -0.013033 -0.046586 0.004767 6.25321 4.98819 6.73548 -0.013033 0.046586 0.004767 12.47670 4.98819 2.80878 0.013033 0.046586 -0.004767 12.91051 0.00000 7.64642 -0.108677 0.000000 0.104486 5.81940 0.00000 1.89784 0.108677 0.000000 -0.104486 12.00494 0.00000 8.98641 0.110631 0.000000 -0.055899 6.72497 0.00000 0.55785 -0.110631 0.000000 0.055899 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4498763452 eV energy without entropy= -688.4498763452 energy(sigma->0) = -688.44987635 d Force = 0.3394482E-01[ 0.265E-01, 0.414E-01] d Energy = 0.3452422E-01-0.579E-03 d Force = 0.3974684E+01[ 0.395E+01, 0.400E+01] d Ewald = 0.1005039E+02-0.608E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034524 1 .order -0.034274 -0.041594 -0.026953 (g-gl).g = 0.186E+00 g.g = 0.181E+00 gl.gl = 0.194E+00 g(Force) = 0.178E+00 g(Stress)= 0.352E-02 ortho =-0.311E-02 gamma = 0.95988 trial = 0.23301 opt step = 0.66194 (harmonic = 0.66194) maximal distance =0.03072010 next E = -688.474434 (d E = -0.05908) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9131257E-02 (-0.1067526E+01) number of electron 560.0000099 magnetization augmentation part 35.0917883 magnetization free energy = -0.676471740814E+03 energy without entropy= -0.676471740814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5839894E-02 (-0.2854682E-01) number of electron 560.0000099 magnetization augmentation part 35.1539855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0730 1.0730 free energy = -0.676477580708E+03 energy without entropy= -0.676477580708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3818085E-02 (-0.1300611E-02) number of electron 560.0000099 magnetization augmentation part 35.1666639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 1.0290 1.6680 free energy = -0.676473762623E+03 energy without entropy= -0.676473762623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8090262E-03 (-0.4522360E-03) number of electron 560.0000099 magnetization augmentation part 35.1666639 magnetization free energy = -0.676472953597E+03 energy without entropy= -0.676472953597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4148 2 -35.4148 3 -35.0802 4 -35.0802 5 -35.0563 6 -35.0563 7 -35.0563 8 -35.0563 9 -39.3429 10 -39.5019 11 -39.0808 12 -39.0808 13 -38.8153 14 -38.8153 15 -38.8153 16 -38.8153 17 -94.9918 18 -94.9918 19 -94.9918 20 -94.9918 21 -94.7684 22 -94.7684 23 -94.7684 24 -94.7684 25 -93.8831 26 -93.8831 27 -93.5735 28 -93.5735 29 -93.3423 30 -93.3423 31 -93.3423 32 -93.3423 33 -74.3266 34 -74.3266 35 -74.3266 36 -74.3266 37 -74.4568 38 -74.4568 39 -74.4568 40 -74.4568 41 -74.4968 42 -74.4969 43 -74.4968 44 -74.4969 45 -74.6020 46 -74.6020 47 -74.6020 48 -74.6020 49 -74.4835 50 -74.4835 51 -74.4835 52 -74.4835 53 -74.4708 54 -74.4708 55 -74.4708 56 -74.4708 57 -74.5439 58 -74.5440 59 -74.5439 60 -74.5440 61 -74.0481 62 -74.0481 63 -74.0481 64 -74.0481 65 -76.0860 66 -76.0860 67 -75.5068 68 -75.5068 69 -75.2799 70 -75.2799 71 -75.2799 72 -75.2799 73 -74.8215 74 -74.8215 75 -74.8215 76 -74.8215 77 -75.0999 78 -75.0999 79 -75.0999 80 -75.0999 81 -75.2023 82 -75.2023 83 -75.2023 84 -75.2023 85 -75.4264 86 -75.4264 87 -39.2874 88 -39.2874 89 -39.9855 90 -39.9855 91 -38.0641 92 -38.0641 93 -39.7477 94 -39.7477 95 -38.3834 96 -38.3833 97 -38.3834 98 -38.3833 99 -38.9599 100 -38.9599 101 -38.9599 102 -38.9599 103 -38.1267 104 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24.78637 6.19546 6.43045 -0.017923 -0.023862 -0.027325 13.38902 6.19546 3.18000 0.017923 -0.023862 0.027325 22.19557 3.33651 2.84180 -0.011506 -0.030981 -0.014950 15.97982 3.33651 6.76865 0.011506 -0.030981 0.014950 6.24636 4.99534 6.72637 0.011506 0.030981 0.014950 12.46212 4.99534 2.79951 -0.011506 0.030981 -0.014950 12.89937 0.00000 7.63464 -0.130609 0.000000 0.070199 5.80910 0.00000 1.89123 0.130609 0.000000 -0.070199 12.00051 0.00000 8.97322 0.056555 0.000000 -0.067460 6.70797 0.00000 0.55265 -0.056555 0.000000 0.067460 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4757366180 eV energy without entropy= -688.4757366180 energy(sigma->0) = -688.47573662 d Force = 0.2184471E-01[-0.498E-02, 0.487E-01] d Energy = 0.2586027E-01-0.402E-02 d Force = 0.7174049E+01[ 0.709E+01, 0.726E+01] d Ewald = 0.1838521E+02-0.112E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1586852E-01 (-0.5894792E+00) number of electron 560.0000083 magnetization augmentation part 35.1306201 magnetization free energy = -0.676489631147E+03 energy without entropy= -0.676489631147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5083912E-02 (-0.1468533E-01) number of electron 560.0000083 magnetization augmentation part 35.1681024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.676494715059E+03 energy without entropy= -0.676494715059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2366654E-02 (-0.5890483E-03) number of electron 560.0000083 magnetization augmentation part 35.1728884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 1.0683 1.7024 free energy = -0.676492348405E+03 energy without entropy= -0.676492348405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.7174083E-03 (-0.3072239E-03) number of electron 560.0000083 magnetization augmentation part 35.1728884 magnetization free energy = -0.676491630997E+03 energy without entropy= -0.676491630997E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4018 2 -35.4018 3 -35.0723 4 -35.0723 5 -35.0571 6 -35.0571 7 -35.0571 8 -35.0571 9 -39.3301 10 -39.4849 11 -39.0678 12 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-.519E-06 -.141E-02 0.604E+02 0.362E-05 -.199E+02 -.674E+02 0.216E-11 0.227E+02 0.695E+01 0.000E+00 -.287E+01 -.335E-02 0.519E-06 0.141E-02 0.564E+01 -.969E-06 -.801E+02 -.552E+01 -.223E-11 0.883E+02 -.907E-01 0.000E+00 -.816E+01 0.271E-02 -.214E-06 0.410E-02 -.564E+01 0.969E-06 0.801E+02 0.552E+01 0.227E-11 -.883E+02 0.907E-01 0.000E+00 0.816E+01 -.271E-02 0.214E-06 -.410E-02 ----------------------------------------------------------------------------------------------- -.522E-10 -.420E-10 0.224E-09 -.124E-13 0.115E-12 0.426E-13 0.799E-14 -.115E-13 0.284E-13 -.102E-11 -.132E-10 -.444E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20011 0.00000 4.03394 0.007928 0.000000 0.020446 5.49089 0.00000 5.47888 -0.007928 0.000000 -0.020446 3.06050 0.00000 8.85868 -0.016516 0.000000 -0.030632 15.63050 0.00000 0.65413 0.016516 0.000000 0.030632 22.57840 5.10720 8.06016 -0.032715 -0.002024 0.064311 15.56362 5.10720 1.53261 0.032715 -0.002024 -0.064311 5.83811 3.22983 1.49263 0.032715 0.002024 -0.064311 12.85289 3.22983 8.02018 -0.032715 0.002024 0.064311 9.34550 0.00000 4.75641 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48274 4.16852 4.73642 0.000000 0.000000 -0.000000 14.20825 4.16852 4.77640 0.000000 0.000000 -0.000000 19.24666 4.16183 2.40327 -0.012421 -0.112009 0.052149 18.89536 4.16183 7.18951 0.012421 -0.112009 -0.052149 9.16985 4.17521 7.14953 0.012421 0.112009 -0.052149 9.52115 4.17521 2.36329 -0.012421 0.112009 0.052149 20.94991 5.55435 4.96255 0.015594 0.042267 -0.034752 17.19212 5.55435 4.63022 -0.015594 0.042267 0.034752 7.46660 2.78269 4.59024 -0.015594 -0.042267 0.034752 11.22439 2.78269 4.92257 0.015594 -0.042267 -0.034752 16.76657 2.75499 9.35728 0.002798 0.087440 -0.003050 21.37545 2.75499 0.23549 -0.002798 0.087440 0.003050 11.64994 5.58205 0.19551 -0.002798 -0.087440 0.003050 7.04106 5.58205 9.31730 0.002798 -0.087440 -0.003050 3.88069 0.00000 2.62597 -0.021543 0.000000 0.022702 14.81031 0.00000 6.88685 0.021543 0.000000 -0.022702 2.13924 0.00000 5.83005 -0.009333 0.000000 0.003630 16.55175 0.00000 3.68276 0.009333 0.000000 -0.003630 22.80724 6.53562 1.39916 -0.001303 -0.004840 -0.000450 15.33478 6.53562 8.19362 0.001303 -0.004840 0.000450 5.60927 1.80141 8.15364 0.001303 0.004840 0.000450 13.08173 1.80141 1.35918 -0.001303 0.004840 -0.000450 20.15073 3.81609 8.74878 0.036974 0.051307 -0.014146 17.99129 3.81609 0.84400 -0.036974 0.051307 0.014146 8.26578 4.52095 0.80402 -0.036974 -0.051307 0.014146 10.42522 4.52095 8.70880 0.036974 -0.051307 -0.014146 20.52910 4.53574 3.99262 0.034535 -0.060602 -0.017398 17.61292 4.53574 5.60016 -0.034535 -0.060602 0.017398 7.88741 3.80130 5.56018 -0.034535 0.060602 0.017398 10.80359 3.80130 3.95264 0.034535 0.060602 -0.017398 20.39632 5.25778 6.30779 0.073329 0.084336 0.014170 17.74570 5.25778 3.28499 -0.073329 0.084336 -0.014170 8.02019 3.07926 3.24501 -0.073329 -0.084336 -0.014170 10.67081 3.07926 6.26781 0.073329 -0.084336 0.014170 20.52017 6.91609 4.52514 0.093488 -0.011471 0.005782 17.62185 6.91609 5.06764 -0.093488 -0.011471 -0.005782 7.89634 1.42095 5.02766 -0.093488 0.011471 -0.005782 10.79466 1.42095 4.48516 0.093488 0.011471 0.005782 20.11069 1.42599 9.20890 -0.008365 -0.117489 -0.030142 18.03133 1.42599 0.38388 0.008365 -0.117489 0.030142 8.30582 6.91104 0.34390 0.008365 0.117489 0.030142 10.38517 6.91104 9.16892 -0.008365 0.117489 -0.030142 20.83739 3.04041 1.61012 0.069012 -0.021751 0.040454 17.30463 3.04041 7.98266 -0.069012 -0.021751 -0.040454 7.57912 5.29663 7.94268 -0.069012 0.021751 -0.040454 11.11188 5.29663 1.57014 0.069012 0.021751 0.040454 22.44318 5.57911 5.06661 -0.125048 0.056077 0.010881 15.69884 5.57911 4.52617 0.125048 0.056077 -0.010881 5.97333 2.75792 4.48619 0.125048 -0.056077 -0.010881 12.71767 2.75792 5.02663 -0.125048 -0.056077 0.010881 3.39671 2.72728 0.18388 -0.005981 0.001316 0.026724 15.29429 2.72728 9.32893 0.005981 0.001316 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0.035037 -0.039476 0.003472 25.32102 6.23002 3.62349 0.035037 0.039476 0.003472 12.82100 6.23002 5.96929 -0.035037 0.039476 -0.003472 20.79571 6.07347 1.48164 0.042521 0.003940 0.028824 17.34631 6.07347 8.11114 -0.042521 0.003940 -0.028824 7.62080 2.26356 8.07116 -0.042521 -0.003940 -0.028824 11.07020 2.26356 1.44166 0.042521 -0.003940 0.028824 19.47864 6.52256 2.24004 0.115221 0.068886 0.013976 18.66338 6.52256 7.35274 -0.115221 0.068886 -0.013976 8.93787 1.81448 7.31276 -0.115221 -0.068886 -0.013976 9.75313 1.81448 2.20006 0.115221 -0.068886 0.013976 20.18486 1.83008 6.23333 -0.035606 0.036498 0.022020 17.95716 1.83008 3.35944 0.035606 0.036498 -0.022020 8.23165 6.50696 3.31946 0.035606 -0.036498 -0.022020 10.45935 6.50696 6.19335 -0.035606 -0.036498 0.022020 18.75724 1.83049 6.87749 0.135546 -0.102384 0.023320 19.38478 1.83049 2.71528 -0.135546 -0.102384 -0.023320 9.65927 6.50655 2.67530 -0.135546 0.102384 -0.023320 9.03173 6.50655 6.83751 0.135546 0.102384 0.023320 3.65320 2.13904 3.13641 0.021472 -0.002134 0.027011 15.03780 2.13904 6.37641 -0.021472 -0.002134 -0.027011 24.76331 6.19799 6.41639 -0.021472 0.002134 -0.027011 13.37871 6.19799 3.17639 0.021472 0.002134 0.027011 22.17582 3.33536 2.83259 -0.039030 -0.020930 -0.021331 15.96620 3.33536 6.76019 0.039030 -0.020930 0.021331 6.24069 5.00168 6.72021 0.039030 0.020930 0.021331 12.45031 5.00168 2.79261 -0.039030 0.020930 -0.021331 12.88776 0.00000 7.62716 0.001303 0.000000 0.013544 5.80324 0.00000 1.88565 -0.001303 0.000000 -0.013544 11.99591 0.00000 8.96291 0.040352 0.000000 0.010492 6.69509 0.00000 0.54990 -0.040352 0.000000 -0.010492 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5142125991 eV energy without entropy= -688.5142125991 energy(sigma->0) = -688.51421260 d Force = 0.3607376E-01[ 0.235E-01, 0.486E-01] d Energy = 0.3847598E-01-0.240E-02 d Force = 0.5690981E+01[ 0.569E+01, 0.569E+01] d Ewald = 0.1186797E+02-0.618E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038476 1 .order -0.037728 -0.051973 -0.023484 (g-gl).g = 0.171E+00 g.g = 0.181E+00 gl.gl = 0.181E+00 g(Force) = 0.178E+00 g(Stress)= 0.333E-02 ortho =-0.310E-02 gamma = 0.94194 trial = 0.29196 opt step = 0.53264 (harmonic = 0.53264) maximal distance =0.02406798 next E = -688.523144 (d E = -0.04741) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.8414950E-02 (-0.3996321E+00) number of electron 560.0000066 magnetization augmentation part 35.1462889 magnetization free energy = -0.676483933455E+03 energy without entropy= -0.676483933455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3457077E-02 (-0.9946961E-02) number of electron 560.0000066 magnetization augmentation part 35.1766921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 0.9942 free energy = -0.676487390531E+03 energy without entropy= -0.676487390531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1645724E-02 (-0.4000105E-03) number of electron 560.0000066 magnetization augmentation part 35.1810813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 1.0647 1.6847 free energy = -0.676485744808E+03 energy without entropy= -0.676485744808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4913300E-03 (-0.1968801E-03) number of electron 560.0000066 magnetization augmentation part 35.1810813 magnetization free energy = -0.676485253478E+03 energy without entropy= -0.676485253478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.0637 4 -35.0637 5 -35.0621 6 -35.0621 7 -35.0621 8 -35.0621 9 -39.3188 10 -39.4574 11 -39.0609 12 -39.0609 13 -38.8141 14 -38.8141 15 -38.8141 16 -38.8141 17 -94.9857 18 -94.9857 19 -94.9857 20 -94.9857 21 -94.7918 22 -94.7918 23 -94.7918 24 -94.7918 25 -93.8499 26 -93.8499 27 -93.5259 28 -93.5259 29 -93.3236 30 -93.3236 31 -93.3236 32 -93.3236 33 -74.3250 34 -74.3250 35 -74.3250 36 -74.3250 37 -74.4248 38 -74.4248 39 -74.4248 40 -74.4248 41 -74.5405 42 -74.5405 43 -74.5405 44 -74.5405 45 -74.5693 46 -74.5693 47 -74.5693 48 -74.5693 49 -74.4385 50 -74.4385 51 -74.4385 52 -74.4385 53 -74.4755 54 -74.4755 55 -74.4755 56 -74.4755 57 -74.5655 58 -74.5656 59 -74.5655 60 -74.5656 61 -74.1421 62 -74.1421 63 -74.1421 64 -74.1421 65 -76.0248 66 -76.0248 67 -75.5240 68 -75.5240 69 -75.2631 70 -75.2631 71 -75.2631 72 -75.2631 73 -74.8248 74 -74.8249 75 -74.8248 76 -74.8249 77 -75.0813 78 -75.0813 79 -75.0813 80 -75.0813 81 -75.1959 82 -75.1958 83 -75.1959 84 -75.1958 85 -75.3796 86 -75.3796 87 -39.2283 88 -39.2283 89 -39.9445 90 -39.9445 91 -38.2179 92 -38.2179 93 -39.7044 94 -39.7044 95 -38.3834 96 -38.3832 97 -38.3834 98 -38.3832 99 -38.9554 100 -38.9554 101 -38.9554 102 -38.9554 103 -38.1880 104 -38.1881 105 -38.1880 106 -38.1881 107 -38.7167 108 -38.7165 109 -38.7167 110 -38.7165 111 -38.7652 112 -38.7651 113 -38.7652 114 -38.7651 115 -38.9090 116 -38.9088 117 -38.9090 118 -38.9088 119 -38.7703 120 -38.7704 121 -38.7703 122 -38.7704 123 -38.4580 124 -38.4581 125 -38.4580 126 -38.4581 127 -38.8265 128 -38.8265 129 -39.0145 130 -39.0145 E-fermi : -0.3102 XC(G=0): -8.5297 alpha+bet : -7.7064 Fermi energy: -0.3102281526 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 -27.8011 2.00000 4 -27.8004 2.00000 5 -27.7934 2.00000 6 -27.7927 2.00000 7 -27.7871 2.00000 8 -27.7870 2.00000 9 -23.4308 2.00000 10 -23.4219 2.00000 11 -23.3610 2.00000 12 -23.3589 2.00000 13 -23.2044 2.00000 14 -23.1982 2.00000 15 -23.1433 2.00000 16 -23.1382 2.00000 17 -20.7215 2.00000 18 -20.7117 2.00000 19 -20.4011 2.00000 20 -20.3889 2.00000 21 -19.9992 2.00000 22 -19.9961 2.00000 23 -19.8981 2.00000 24 -19.8847 2.00000 25 -19.8799 2.00000 26 -19.8665 2.00000 27 -19.8643 2.00000 28 -19.8602 2.00000 29 -19.8589 2.00000 30 -19.8579 2.00000 31 -19.8220 2.00000 32 -19.7876 2.00000 33 -19.7811 2.00000 34 -19.7726 2.00000 35 -19.6233 2.00000 36 -19.6087 2.00000 37 -19.5191 2.00000 38 -19.5003 2.00000 39 -19.2393 2.00000 40 -19.2050 2.00000 41 -19.2049 2.00000 42 -19.2008 2.00000 43 -19.1771 2.00000 44 -19.1705 2.00000 45 -19.1613 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5.79841 0.00000 1.88105 -0.116035 0.000000 0.035392 11.99211 0.00000 8.95441 0.028030 0.000000 0.077002 6.68448 0.00000 0.54764 -0.028030 0.000000 -0.077002 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5241736312 eV energy without entropy= -688.5241736312 energy(sigma->0) = -688.52417363 d Force = 0.1088904E-01[ 0.240E-02, 0.194E-01] d Energy = 0.9961032E-02 0.928E-03 d Force = 0.4697341E+01[ 0.470E+01, 0.470E+01] d Ewald = 0.9778848E+01-0.508E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2055360E-01 (-0.5026443E+00) number of electron 560.0000046 magnetization augmentation part 35.1685834 magnetization free energy = -0.676506298406E+03 energy without entropy= -0.676506298406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8032680E-02 (-0.1091740E-01) number of electron 560.0000045 magnetization augmentation part 35.1696863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 1.0817 free energy = -0.676514331086E+03 energy without entropy= -0.676514331086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1480120E-02 (-0.3235976E-03) number of electron 560.0000045 magnetization augmentation part 35.1690160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 1.0564 1.9297 free energy = -0.676512850966E+03 energy without entropy= -0.676512850966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.3786813E-03 (-0.2070450E-03) number of electron 560.0000045 magnetization augmentation part 35.1690160 magnetization free energy = -0.676512472285E+03 energy without entropy= -0.676512472285E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.0594 4 -35.0594 5 -35.0600 6 -35.0600 7 -35.0600 8 -35.0600 9 -39.3445 10 -39.4663 11 -39.0612 12 -39.0612 13 -38.8266 14 -38.8266 15 -38.8266 16 -38.8266 17 -94.9864 18 -94.9864 19 -94.9864 20 -94.9864 21 -94.8054 22 -94.8054 23 -94.8054 24 -94.8054 25 -93.8395 26 -93.8395 27 -93.5204 28 -93.5204 29 -93.3243 30 -93.3243 31 -93.3243 32 -93.3243 33 -74.3535 34 -74.3535 35 -74.3535 36 -74.3535 37 -74.4262 38 -74.4262 39 -74.4262 40 -74.4262 41 -74.5234 42 -74.5234 43 -74.5234 44 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19.22620 4.16505 2.39202 0.001296 -0.063542 0.066972 18.87641 4.16505 7.17104 -0.001296 -0.063542 -0.066972 9.15977 4.18173 7.13587 -0.001296 0.063542 -0.066972 9.50956 4.18173 2.35685 0.001296 0.063542 0.066972 20.93128 5.56495 4.94681 -0.070150 -0.016429 -0.066809 17.17134 5.56495 4.61625 0.070150 -0.016429 0.066809 7.45470 2.78183 4.58108 0.070150 0.016429 0.066809 11.21463 2.78183 4.91164 -0.070150 0.016429 -0.066809 16.74409 2.75657 9.33602 0.052373 -0.071081 0.029364 21.35853 2.75657 0.22704 -0.052373 -0.071081 -0.029364 11.64189 5.59021 0.19187 -0.052373 0.071081 -0.029364 7.02744 5.59021 9.30085 0.052373 0.071081 0.029364 3.87184 0.00000 2.62496 -0.025680 -0.000000 0.014077 14.79749 0.00000 6.86775 0.025680 -0.000000 -0.014077 2.12745 0.00000 5.82018 0.010873 -0.000000 0.002376 16.54188 0.00000 3.67254 -0.010873 -0.000000 -0.002376 22.78660 6.54540 1.38741 -0.017697 -0.014118 0.002616 15.31602 6.54540 8.17564 0.017697 -0.014118 -0.002616 5.59937 1.80138 8.14047 0.017697 0.014118 -0.002616 13.06996 1.80138 1.35224 -0.017697 0.014118 0.002616 20.12648 3.81767 8.73066 0.067145 0.034281 0.010637 17.97613 3.81767 0.83239 -0.067145 0.034281 -0.010637 8.25949 4.52911 0.79722 -0.067145 -0.034281 -0.010637 10.40984 4.52911 8.69549 0.067145 -0.034281 0.010637 20.50835 4.54530 3.97900 0.034483 -0.073507 -0.027677 17.59426 4.54530 5.58406 -0.034483 -0.073507 0.027677 7.87762 3.80148 5.54889 -0.034483 0.073507 0.027677 10.79171 3.80148 3.94383 0.034483 0.073507 -0.027677 20.37466 5.27089 6.29109 0.081407 0.074838 0.021987 17.72796 5.27089 3.27197 -0.081407 0.074838 -0.021987 8.01132 3.07589 3.23680 -0.081407 -0.074838 -0.021987 10.65801 3.07589 6.25592 0.081407 -0.074838 0.021987 20.50232 6.92465 4.50487 0.060844 0.058224 0.010001 17.60030 6.92465 5.05819 -0.060844 0.058224 -0.010001 7.88366 1.42213 5.02302 -0.060844 -0.058224 -0.010001 10.78567 1.42213 4.46970 0.060844 -0.058224 0.010001 20.08711 1.42405 9.18846 0.074867 0.068802 0.027429 18.01550 1.42405 0.37460 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2.89292 6.16848 -0.075626 0.051271 -0.042963 15.03733 2.89292 3.32424 0.075626 0.051271 0.042963 24.75398 5.45386 3.35941 0.075626 -0.051271 0.042963 13.34864 5.45386 6.20365 -0.075626 -0.051271 -0.042963 19.79454 5.92565 1.54992 0.018425 0.055861 -0.017736 18.30807 5.92565 8.01314 -0.018425 0.055861 0.017736 8.59143 2.42113 7.97797 -0.018425 -0.055861 0.017736 10.07790 2.42113 1.51475 0.018425 -0.055861 -0.017736 19.32955 2.35447 6.29725 -0.023250 0.018724 -0.046959 18.77306 2.35447 3.26581 0.023250 0.018724 0.046959 9.05642 5.99231 3.23064 0.023250 -0.018724 0.046959 9.61291 5.99231 6.26208 -0.023250 -0.018724 -0.046959 3.55336 3.11945 3.23028 -0.026323 -0.004071 -0.010624 15.11597 3.11945 6.26243 0.026323 -0.004071 0.010624 24.83262 5.22733 6.29760 0.026323 0.004071 0.010624 13.27000 5.22733 3.26546 -0.026323 0.004071 -0.010624 11.95125 0.00000 7.97099 -0.011348 -0.000000 0.008788 6.71808 0.00000 1.52173 0.011348 -0.000000 -0.008788 1.62547 0.00000 2.30059 0.018597 -0.000000 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0.006686 -0.002378 0.002261 19.47177 6.52933 2.24836 0.049460 0.126031 0.093353 18.63084 6.52933 7.31470 -0.049460 0.126031 -0.093353 8.91420 1.81745 7.27953 -0.049460 -0.126031 -0.093353 9.75513 1.81745 2.21319 0.049460 -0.126031 0.093353 20.16026 1.83867 6.21920 -0.020812 0.005875 0.013936 17.94236 1.83867 3.34386 0.020812 0.005875 -0.013936 8.22572 6.50810 3.30869 0.020812 -0.005875 -0.013936 10.44361 6.50810 6.18403 -0.020812 -0.005875 0.013936 18.74279 1.83219 6.87974 0.025923 -0.219093 0.125035 19.35982 1.83219 2.68331 -0.025923 -0.219093 -0.125035 9.64318 6.51458 2.64814 -0.025923 0.219093 -0.125035 9.02615 6.51458 6.84457 0.025923 0.219093 0.125035 3.65083 2.14321 3.13520 0.023365 -0.028679 0.024396 15.01850 2.14321 6.35752 -0.023365 -0.028679 -0.024396 24.73514 6.20357 6.39269 -0.023365 0.028679 -0.024396 13.36747 6.20357 3.17037 0.023365 0.028679 0.024396 22.15168 3.33402 2.81579 -0.020844 -0.024925 -0.002160 15.95094 3.33402 6.74727 0.020844 -0.024925 0.002160 6.23430 5.01276 6.71210 0.020844 0.024925 0.002160 12.43503 5.01276 2.78062 -0.020844 0.024925 -0.002160 12.87526 0.00000 7.61539 0.114387 -0.000000 -0.036599 5.79407 0.00000 1.87733 -0.114387 -0.000000 0.036599 11.99239 0.00000 8.94905 0.016630 -0.000000 0.095278 6.67694 0.00000 0.54367 -0.016630 -0.000000 -0.095278 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5528027673 eV energy without entropy= -688.5528027673 energy(sigma->0) = -688.55280277 d Force = 0.2767791E-01[ 0.177E-01, 0.377E-01] d Energy = 0.2862914E-01-0.951E-03 d Force = 0.5575144E+01[ 0.555E+01, 0.560E+01] d Ewald = 0.4523193E+01 0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028629 1 .order -0.027763 -0.037815 -0.017712 (g-gl).g = 0.114E+00 g.g = 0.111E+00 gl.gl = 0.181E+00 g(Force) = 0.105E+00 g(Stress)= 0.642E-02 ortho = 0.270E-03 gamma = 0.62787 trial = 0.34010 opt step = 0.63974 (harmonic = 0.63974) maximal distance =0.01873131 next E = -688.559739 (d E = -0.03557) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3220380E-02 (-0.3913734E+00) number of electron 560.0000027 magnetization augmentation part 35.1603174 magnetization free energy = -0.676516071346E+03 energy without entropy= -0.676516071346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6259399E-02 (-0.8532581E-02) number of electron 560.0000027 magnetization augmentation part 35.1622472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 1.0855 free energy = -0.676522330745E+03 energy without entropy= -0.676522330745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1177128E-02 (-0.2445736E-03) number of electron 560.0000027 magnetization augmentation part 35.1624892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 1.0433 1.9543 free energy = -0.676521153617E+03 energy without entropy= -0.676521153617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3063973E-03 (-0.1646048E-03) number of electron 560.0000027 magnetization augmentation part 35.1624892 magnetization free energy = -0.676520847219E+03 energy without entropy= -0.676520847219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3931 2 -35.3931 3 -35.0556 4 -35.0556 5 -35.0535 6 -35.0535 7 -35.0535 8 -35.0535 9 -39.3696 10 -39.4787 11 -39.0595 12 -39.0595 13 -38.8377 14 -38.8377 15 -38.8377 16 -38.8377 17 -94.9881 18 -94.9881 19 -94.9881 20 -94.9881 21 -94.8188 22 -94.8188 23 -94.8188 24 -94.8188 25 -93.8311 26 -93.8311 27 -93.5183 28 -93.5183 29 -93.3240 30 -93.3240 31 -93.3240 32 -93.3240 33 -74.3797 34 -74.3797 35 -74.3797 36 -74.3797 37 -74.4297 38 -74.4297 39 -74.4297 40 -74.4297 41 -74.5054 42 -74.5054 43 -74.5054 44 -74.5054 45 -74.6135 46 -74.6135 47 -74.6135 48 -74.6135 49 -74.4643 50 -74.4643 51 -74.4643 52 -74.4643 53 -74.5166 54 -74.5166 55 -74.5166 56 -74.5166 57 -74.5772 58 -74.5772 59 -74.5772 60 -74.5772 61 -74.1190 62 -74.1190 63 -74.1190 64 -74.1190 65 -76.0106 66 -76.0106 67 -75.5459 68 -75.5459 69 -75.2525 70 -75.2525 71 -75.2525 72 -75.2525 73 -74.8157 74 -74.8157 75 -74.8157 76 -74.8157 77 -75.0943 78 -75.0943 79 -75.0943 80 -75.0943 81 -75.1829 82 -75.1829 83 -75.1829 84 -75.1829 85 -75.3309 86 -75.3309 87 -39.2024 88 -39.2024 89 -39.9282 90 -39.9282 91 -38.2983 92 -38.2983 93 -39.8075 94 -39.8075 95 -38.3766 96 -38.3765 97 -38.3766 98 -38.3765 99 -38.8875 100 -38.8875 101 -38.8875 102 -38.8875 103 -38.1064 104 -38.1065 105 -38.1064 106 -38.1065 107 -38.7689 108 -38.7688 109 -38.7689 110 -38.7688 111 -38.7608 112 -38.7608 113 -38.7608 114 -38.7608 115 -38.9299 116 -38.9297 117 -38.9299 118 -38.9297 119 -38.7643 120 -38.7643 121 -38.7643 122 -38.7643 123 -38.4219 124 -38.4219 125 -38.4219 126 -38.4219 127 -38.7897 128 -38.7897 129 -38.9851 130 -38.9851 E-fermi : -0.3127 XC(G=0): -8.5302 alpha+bet : -7.7061 Fermi energy: -0.3126844900 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1140 2.00000 2 -28.1140 2.00000 3 -27.7936 2.00000 4 -27.7930 2.00000 5 -27.7856 2.00000 6 -27.7849 2.00000 7 -27.7791 2.00000 8 -27.7790 2.00000 9 -23.4447 2.00000 10 -23.4356 2.00000 11 -23.3756 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6.21309 -0.040978 0.014491 0.009797 17.93904 1.84238 3.33662 0.040978 0.014491 -0.009797 8.22444 6.50921 3.30401 0.040978 -0.014491 -0.009797 10.43849 6.50921 6.18048 -0.040978 -0.014491 0.009797 18.74002 1.83164 6.88119 -0.001531 -0.244548 0.146056 19.35212 1.83164 2.66852 0.001531 -0.244548 -0.146056 9.63752 6.51996 2.63592 0.001531 0.244548 -0.146056 9.02541 6.51996 6.84858 -0.001531 0.244548 0.146056 3.65046 2.14495 3.13509 0.022974 -0.032006 0.021855 15.01247 2.14495 6.34941 -0.022974 -0.032006 -0.021855 24.72707 6.20665 6.38202 -0.022974 0.032006 -0.021855 13.36506 6.20665 3.16769 0.022974 0.032006 0.021855 22.14475 3.33368 2.80767 0.017598 -0.035120 0.019743 15.94738 3.33368 6.74204 -0.017598 -0.035120 -0.019743 6.23278 5.01792 6.70943 -0.017598 0.035120 -0.019743 12.43015 5.01792 2.77506 0.017598 0.035120 0.019743 12.87269 0.00000 7.61045 0.113191 -0.000000 -0.037781 5.79024 0.00000 1.87405 -0.113191 -0.000000 0.037781 11.99263 0.00000 8.94433 0.006657 -0.000000 0.112426 6.67031 0.00000 0.54017 -0.006657 -0.000000 -0.112426 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5624193746 eV energy without entropy= -688.5624193746 energy(sigma->0) = -688.56241937 d Force = 0.8507925E-02[ 0.146E-02, 0.156E-01] d Energy = 0.9616607E-02-0.111E-02 d Force = 0.4870708E+01[ 0.485E+01, 0.489E+01] d Ewald = 0.3949429E+01 0.921E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2884388E-01 (-0.3126852E+00) number of electron 560.0000021 magnetization augmentation part 35.1613561 magnetization free energy = -0.676549997497E+03 energy without entropy= -0.676549997497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4144014E-02 (-0.6404882E-02) number of electron 560.0000021 magnetization augmentation part 35.1496366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 1.0351 free energy = -0.676554141511E+03 energy without entropy= -0.676554141511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.8052387E-03 (-0.1886276E-03) number of electron 560.0000021 magnetization augmentation part 35.1496366 magnetization free energy = -0.676553336272E+03 energy without entropy= -0.676553336272E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3957 2 -35.3957 3 -35.0631 4 -35.0631 5 -35.0573 6 -35.0573 7 -35.0573 8 -35.0573 9 -39.3724 10 -39.5037 11 -39.0622 12 -39.0622 13 -38.8503 14 -38.8504 15 -38.8503 16 -38.8504 17 -94.9947 18 -94.9947 19 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24.72115 6.21016 6.37087 -0.017778 0.011887 -0.020224 13.36399 6.21016 3.16470 0.017778 0.011887 0.020224 22.14046 3.33325 2.79867 0.017131 -0.037313 0.017140 15.94468 3.33325 6.73690 -0.017131 -0.037313 -0.017140 6.23101 5.02323 6.70773 -0.017131 0.037313 -0.017140 12.42679 5.02323 2.76951 0.017131 0.037313 0.017140 12.87183 0.00000 7.60596 0.062688 0.000000 -0.021300 5.78597 0.00000 1.87128 -0.062688 -0.000000 0.021300 11.99292 0.00000 8.94202 -0.003235 0.000000 0.059854 6.66488 0.00000 0.53523 0.003235 0.000000 -0.059854 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5906694734 eV energy without entropy= -688.5906694734 energy(sigma->0) = -688.59066947 d Force = 0.2698445E-01[ 0.234E-01, 0.306E-01] d Energy = 0.2825010E-01-0.127E-02 d Force = 0.2632335E+01[ 0.263E+01, 0.264E+01] d Ewald =-0.1171584E+01 0.380E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028250 1 .order -0.028275 -0.031835 -0.024715 (g-gl).g = 0.138E+00 g.g = 0.142E+00 gl.gl = 0.111E+00 g(Force) = 0.136E+00 g(Stress)= 0.594E-02 ortho = 0.492E-02 gamma = 1.24186 trial = 0.21458 opt step = 0.85831 (harmonic = 0.95944) maximal distance =0.03738028 next E = -688.633592 (d E = -0.07117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1513409E-01 (-0.2783489E+01) number of electron 560.0000014 magnetization augmentation part 35.1476572 magnetization free energy = -0.676569275597E+03 energy without entropy= -0.676569275597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3516158E-01 (-0.5521241E-01) number of electron 560.0000014 magnetization augmentation part 35.1144358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 1.0550 free energy = -0.676604437177E+03 energy without entropy= -0.676604437177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7105227E-02 (-0.1832053E-02) number of electron 560.0000014 magnetization augmentation part 35.1093598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 1.0548 1.8269 free energy = -0.676597331950E+03 energy without entropy= -0.676597331950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1938206E-02 (-0.9842442E-03) number of electron 560.0000014 magnetization augmentation part 35.1149560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 2.1926 0.9844 0.9844 free energy = -0.676595393744E+03 energy without entropy= -0.676595393744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1418802E-03 (-0.1233872E-03) number of electron 560.0000014 magnetization augmentation part 35.1149560 magnetization free energy = -0.676595251864E+03 energy without entropy= -0.676595251864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3831 2 -35.3831 3 -35.0865 4 -35.0865 5 -35.0566 6 -35.0566 7 -35.0566 8 -35.0566 9 -39.3626 10 -39.6161 11 -39.0656 12 -39.0656 13 -38.8981 14 -38.8981 15 -38.8981 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8.2411 0.00000 326 8.2487 0.00000 327 8.3238 0.00000 328 8.3370 0.00000 329 8.3465 0.00000 330 8.4757 0.00000 331 8.4903 0.00000 332 8.5030 0.00000 333 8.5520 0.00000 334 8.5541 0.00000 335 8.5882 0.00000 336 8.6538 0.00000 337 8.6653 0.00000 338 8.6878 0.00000 339 8.7251 0.00000 340 8.7379 0.00000 341 8.7539 0.00000 342 8.8108 0.00000 343 8.8284 0.00000 344 8.8421 0.00000 345 8.9046 0.00000 346 8.9129 0.00000 347 8.9237 0.00000 348 8.9885 0.00000 349 9.0103 0.00000 350 9.0348 0.00000 351 9.0400 0.00000 352 9.0474 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1050 2.00000 2 -28.1050 2.00000 3 -27.8240 2.00000 4 -27.8240 2.00000 5 -27.7889 2.00000 6 -27.7889 2.00000 7 -27.7823 2.00000 8 -27.7823 2.00000 9 -23.4455 2.00000 10 -23.4383 2.00000 11 -23.3786 2.00000 12 -23.3743 2.00000 13 -23.2562 2.00000 14 -23.2486 2.00000 15 -23.1939 2.00000 16 -23.1897 2.00000 17 -20.7291 2.00000 18 -20.7196 2.00000 19 -20.4025 2.00000 20 -20.3873 2.00000 21 -19.9558 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-688.6197808928 energy(sigma->0) = -688.61978089 d Force = 0.3091109E-01[-0.843E-02, 0.703E-01] d Energy = 0.2911142E-01 0.180E-02 d Force = 0.7835830E+01[ 0.779E+01, 0.788E+01] d Ewald =-0.3551848E+01 0.114E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9306320E-02 (-0.6887118E+00) number of electron 560.0000016 magnetization augmentation part 35.1278309 magnetization free energy = -0.676604700064E+03 energy without entropy= -0.676604700064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1125887E-01 (-0.1438842E-01) number of electron 560.0000016 magnetization augmentation part 35.1210966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 1.0491 free energy = -0.676615958935E+03 energy without entropy= -0.676615958935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1606293E-02 (-0.2796926E-03) number of electron 560.0000016 magnetization augmentation part 35.1215330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 1.0373 2.1114 free energy = -0.676614352642E+03 energy without entropy= -0.676614352642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.4191238E-03 (-0.3062935E-03) number of electron 560.0000016 magnetization augmentation part 35.1215330 magnetization free energy = -0.676613933518E+03 energy without entropy= -0.676613933518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3797 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2910412 Edisp (eV): -12.02289 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.25664 1127.25664 1127.25664 Ewald -4976.37615 -7843.98465 -7813.75051 0.00000 -0.00000 323.70699 Hartree 5992.00046 4056.12562 4277.46096 -0.00004 0.00013 264.11390 E(xc) -2506.77126 -2512.45017 -2512.38472 0.00029 0.00003 0.62543 Local -9197.90628 -4613.11052 -4864.74125 0.00348 -0.00017 -594.75316 n-local -683.95575 -688.31453 -694.07718 0.00212 -0.00496 -0.42169 augment 152.97769 166.28547 165.14462 -0.00117 0.00028 1.21964 Kinetic 10107.92189 10317.64206 10329.12051 0.06673 0.00233 4.61489 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.94564 -13.13604 -14.05967 -0.00000 0.00000 0.14940 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-0.027080 -0.079140 19.32323 1.81643 2.58393 -0.141172 -0.027080 0.079140 9.61267 6.55858 2.56958 -0.141172 0.027080 0.079140 9.02481 6.55858 6.87561 0.141172 0.027080 -0.079140 3.64999 2.15212 3.13722 0.001048 0.013234 0.010132 14.98748 2.15212 6.30796 -0.001048 0.013234 -0.010132 24.69805 6.22290 6.32231 -0.001048 -0.013234 -0.010132 13.36055 6.22290 3.15157 0.001048 -0.013234 0.010132 22.12423 3.33007 2.75982 0.008061 -0.047241 0.004829 15.93437 3.33007 6.71407 -0.008061 -0.047241 -0.004829 6.22380 5.04494 6.69972 -0.008061 0.047241 -0.004829 12.41367 5.04494 2.74547 0.008061 0.047241 0.004829 12.86808 0.00000 7.58622 -0.084840 0.000000 0.029124 5.76939 0.00000 1.85896 0.084840 0.000000 -0.029124 11.99460 0.00000 8.92997 -0.036664 0.000000 -0.081976 6.64287 0.00000 0.51522 0.036664 0.000000 0.081976 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6368187299 eV energy without entropy= -688.6368187299 energy(sigma->0) = -688.63681873 d Force = 0.1659742E-01[ 0.815E-02, 0.250E-01] d Energy = 0.1703784E-01-0.440E-03 d Force =-0.3487191E+01[-0.354E+01,-0.343E+01] d Ewald =-0.5876827E+01 0.239E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017038 1 .order -0.015529 -0.023999 -0.007060 (g-gl).g = 0.173E+00 g.g = 0.136E+00 gl.gl = 0.142E+00 g(Force) = 0.131E+00 g(Stress)= 0.477E-02 ortho =-0.210E-01 gamma = 1.21664 trial = 0.21801 opt step = 0.30887 (harmonic = 0.30887) maximal distance =0.01459948 next E = -688.636781 (d E = -0.01700) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1519517E-02 (-0.1209806E+00) number of electron 560.0000017 magnetization augmentation part 35.1282479 magnetization free energy = -0.676615872159E+03 energy without entropy= -0.676615872159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1986460E-02 (-0.2617303E-02) number of electron 560.0000017 magnetization augmentation part 35.1247784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0420 1.0420 free energy = -0.676617858619E+03 energy without entropy= -0.676617858619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2864472E-03 (-0.4946199E-04) number of electron 560.0000017 magnetization augmentation part 35.1247784 magnetization free energy = -0.676617572172E+03 energy without entropy= -0.676617572172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.0881 4 -35.0881 5 -35.0679 6 -35.0679 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0.110043 0.056278 -0.047575 3.65002 2.15282 3.13737 0.000926 -0.003562 0.006751 14.98539 2.15282 6.30353 -0.000926 -0.003562 -0.006751 24.69583 6.22381 6.31601 -0.000926 0.003562 -0.006751 13.36045 6.22381 3.14985 0.000926 0.003562 0.006751 22.12283 3.32929 2.75488 0.008042 -0.048039 0.005130 15.93345 3.32929 6.71098 -0.008042 -0.048039 -0.005130 6.22302 5.04734 6.69850 -0.008042 0.048039 -0.005130 12.41240 5.04734 2.74240 0.008042 0.048039 0.005130 12.86760 0.00000 7.58361 -0.076202 0.000000 0.030059 5.76781 0.00000 1.85728 0.076202 0.000000 -0.030059 11.99494 0.00000 8.92784 -0.034319 0.000000 -0.069662 6.64048 0.00000 0.51306 0.034319 0.000000 0.069662 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6397532781 eV energy without entropy= -688.6397532781 energy(sigma->0) = -688.63975328 d Force = 0.3017805E-02[ 0.264E-02, 0.340E-02] d Energy = 0.2934548E-02 0.833E-04 d Force =-0.1484269E+01[-0.149E+01,-0.148E+01] d Ewald =-0.2479973E+01 0.996E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6261894E-02 (-0.4704448E+00) number of electron 560.0000019 magnetization augmentation part 35.1354672 magnetization free energy = -0.676611596725E+03 energy without entropy= -0.676611596725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7088937E-02 (-0.9464918E-02) number of electron 560.0000019 magnetization augmentation part 35.1294164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0511 1.0511 free energy = -0.676618685662E+03 energy without entropy= -0.676618685662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1064029E-02 (-0.2127476E-03) number of electron 560.0000019 magnetization augmentation part 35.1294838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 1.0514 2.0764 free energy = -0.676617621633E+03 energy without entropy= -0.676617621633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.3084337E-03 (-0.1956764E-03) number of electron 560.0000019 magnetization augmentation part 35.1294838 magnetization free energy = -0.676617313199E+03 energy without entropy= -0.676617313199E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3761 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6380474150 eV energy without entropy= -688.6380474150 energy(sigma->0) = -688.63804742 d Force =-0.1034644E-02[-0.735E-02, 0.528E-02] d Energy =-0.1705863E-02 0.671E-03 d Force =-0.3024618E+01[-0.306E+01,-0.299E+01] d Ewald =-0.5014696E+01 0.199E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1470589E-02 (-0.1933796E+00) number of electron 560.0000018 magnetization augmentation part 35.1258899 magnetization free energy = -0.676616151044E+03 energy without entropy= -0.676616151044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3001243E-02 (-0.3966907E-02) number of electron 560.0000018 magnetization augmentation part 35.1300269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0063 1.0063 free energy = -0.676619152287E+03 energy without entropy= -0.676619152287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4920004E-03 (-0.6988893E-04) number of electron 560.0000018 magnetization augmentation part 35.1300269 magnetization free energy = -0.676618660286E+03 energy without entropy= -0.676618660286E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3754 2 -35.3754 3 -35.0823 4 -35.0823 5 -35.0719 6 -35.0719 7 -35.0719 8 -35.0719 9 -39.3498 10 -39.6057 11 -39.0779 12 -39.0779 13 -38.9540 14 -38.9540 15 -38.9540 16 -38.9540 17 -95.0187 18 -95.0187 19 -95.0187 20 -95.0187 21 -94.8541 22 -94.8541 23 -94.8541 24 -94.8541 25 -93.8138 26 -93.8138 27 -93.4814 28 -93.4814 29 -93.3167 30 -93.3167 31 -93.3167 32 -93.3167 33 -74.4213 34 -74.4213 35 -74.4213 36 -74.4213 37 -74.4999 38 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-.547E-12 -.872E+02 0.220E+00 0.000E+00 0.811E+01 -.431E-02 0.107E-06 -.117E-02 ----------------------------------------------------------------------------------------------- -.164E-09 -.510E-10 -.252E-09 0.234E-12 -.604E-12 -.256E-12 0.195E-13 0.178E-13 -.160E-13 0.286E-10 -.371E-10 0.658E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18000 0.00000 4.00102 0.015640 -0.000000 -0.015438 5.45393 0.00000 5.43679 -0.015640 -0.000000 0.015438 3.02608 0.00000 8.81776 0.009047 -0.000000 -0.001884 15.60785 0.00000 0.62005 -0.009047 -0.000000 0.001884 22.50141 5.13132 8.00051 0.026327 0.016709 0.005155 15.55320 5.13132 1.45955 -0.026327 0.016709 -0.005155 5.84286 3.24648 1.44842 -0.026327 -0.016709 -0.005155 12.79107 3.24648 7.98938 0.026327 -0.016709 0.005155 9.31697 0.00000 4.71890 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.46180 4.18890 4.71334 0.000000 -0.000000 0.000000 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-0.025952 -0.036682 5.57577 1.80420 8.11533 0.004381 0.025952 -0.036682 13.05816 1.80420 1.32248 -0.004381 0.025952 0.036682 20.09558 3.82615 8.67954 -0.064070 0.022664 -0.077340 17.95903 3.82615 0.78053 0.064070 0.022664 0.077340 8.24869 4.55165 0.76940 0.064070 -0.022664 0.077340 10.38524 4.55165 8.66841 -0.064070 -0.022664 -0.077340 20.48844 4.56455 3.92411 -0.013201 0.061947 0.102865 17.56617 4.56455 5.53596 0.013201 0.061947 -0.102865 7.85583 3.81326 5.52483 0.013201 -0.061947 -0.102865 10.77810 3.81326 3.91298 -0.013201 -0.061947 0.102865 20.35501 5.31772 6.23692 -0.096895 -0.071426 0.005662 17.69960 5.31772 3.22314 0.096895 -0.071426 -0.005662 7.98926 3.06008 3.21201 0.096895 0.071426 -0.005662 10.64467 3.06008 6.22579 -0.096895 0.071426 0.005662 20.49172 6.95892 4.43729 -0.081348 -0.068327 0.012569 17.56290 6.95892 5.02278 0.081348 -0.068327 -0.012569 7.85256 1.41888 5.01165 0.081348 0.068327 -0.012569 10.78138 1.41888 4.42616 -0.081348 0.068327 0.012569 20.05637 1.42572 9.13305 -0.057598 0.040739 0.011397 17.99824 1.42572 0.32702 0.057598 0.040739 -0.011397 8.28790 6.95208 0.31589 0.057598 -0.040739 -0.011397 10.34603 6.95208 9.12192 -0.057598 -0.040739 0.011397 20.81783 3.04436 1.55606 -0.057043 0.035086 -0.023511 17.23679 3.04436 7.90400 0.057043 0.035086 0.023511 7.52644 5.33344 7.89287 0.057043 -0.035086 0.023511 11.10749 5.33344 1.54493 -0.057043 -0.035086 -0.023511 22.39652 5.61990 4.99346 0.076503 -0.044891 -0.014027 15.65809 5.61990 4.46661 -0.076503 -0.044891 0.014027 5.94775 2.75790 4.45548 -0.076503 0.044891 0.014027 12.68618 2.75790 4.98233 0.076503 0.044891 -0.014027 3.39525 2.72867 0.17962 0.156302 0.005157 0.000273 15.23868 2.72867 9.25819 -0.156302 0.005157 -0.000273 24.94902 5.64913 9.26932 -0.156302 -0.005157 -0.000273 13.10559 5.64913 0.19075 0.156302 -0.005157 0.000273 0.64574 0.00000 2.14762 0.064883 -0.000000 0.028183 17.98819 0.00000 7.29019 -0.064883 -0.000000 -0.028183 9.60781 0.00000 6.80253 0.099650 -0.000000 0.210251 9.02613 0.00000 2.63528 -0.099650 -0.000000 -0.210251 3.60580 2.91282 6.15533 0.062878 0.066455 0.049541 15.02813 2.91282 3.28248 -0.062878 0.066455 -0.049541 24.73847 5.46499 3.29361 -0.062878 -0.066455 -0.049541 13.31614 5.46499 6.16646 0.062878 -0.066455 0.049541 19.76457 5.97949 1.52053 -0.003127 -0.032665 0.181810 18.29004 5.97949 7.93953 0.003127 -0.032665 -0.181810 8.57970 2.39831 7.92840 0.003127 0.032665 -0.181810 10.05423 2.39831 1.50940 -0.003127 0.032665 0.181810 19.27138 2.34827 6.26170 0.021666 -0.119678 0.083002 18.78323 2.34827 3.19837 -0.021666 -0.119678 -0.083002 9.07289 6.02953 3.18724 -0.021666 0.119678 -0.083002 9.56104 6.02953 6.25057 0.021666 0.119678 0.083002 3.53536 3.12836 3.22361 0.034327 0.010286 0.008990 15.09857 3.12836 6.21419 -0.034327 0.010286 -0.008990 24.80891 5.24944 6.22533 -0.034327 -0.010286 -0.008990 13.24570 5.24944 3.23474 0.034327 -0.010286 0.008990 11.94161 0.00000 7.94547 0.059501 -0.000000 -0.003313 6.69232 0.00000 1.49233 -0.059501 -0.000000 0.003313 1.62651 0.00000 2.29877 0.006689 -0.000000 -0.066381 17.00742 0.00000 7.13903 -0.006689 -0.000000 0.066381 0.25188 0.00000 3.04121 -0.001540 -0.000000 0.027178 18.38205 0.00000 6.39659 0.001540 -0.000000 -0.027178 10.53288 0.00000 7.22485 -0.064088 -0.000000 -0.094905 8.10105 0.00000 2.21295 0.064088 -0.000000 0.094905 8.98253 0.00000 7.55218 0.081775 -0.000000 -0.131894 9.65141 0.00000 1.88563 -0.081775 -0.000000 0.131894 4.27651 2.57307 6.82650 -0.093246 -0.008641 -0.049604 14.35742 2.57307 2.61130 0.093246 -0.008641 0.049604 24.06776 5.80473 2.62243 0.093246 0.008641 0.049604 13.98685 5.80473 6.83763 -0.093246 0.008641 -0.049604 3.07385 2.12819 5.89512 -0.031978 -0.021693 0.000566 15.56008 2.12819 3.54268 0.031978 -0.021693 -0.000566 25.27042 6.24962 3.55381 0.031978 0.021693 -0.000566 12.78419 6.24962 5.90625 -0.031978 0.021693 0.000566 20.74880 6.08812 1.44741 0.019611 0.036142 -0.062977 17.30581 6.08812 8.01265 -0.019611 0.036142 0.062977 7.59547 2.28969 8.00152 -0.019611 -0.036142 0.062977 11.03846 2.28969 1.43628 0.019611 -0.036142 -0.062977 19.49244 6.56422 2.26160 0.056051 -0.044289 -0.055485 18.56217 6.56422 7.19846 -0.056051 -0.044289 0.055485 8.85183 1.81358 7.18733 -0.056051 0.044289 0.055485 9.78210 1.81358 2.25047 0.056051 0.044289 -0.055485 20.12078 1.86376 6.17243 -0.048185 0.020457 -0.039615 17.93384 1.86376 3.28763 0.048185 0.020457 0.039615 8.22350 6.51405 3.27650 0.048185 -0.020457 0.039615 10.41044 6.51405 6.16130 -0.048185 -0.020457 -0.039615 18.73667 1.81386 6.88992 0.082834 -0.082604 -0.019783 19.31794 1.81386 2.57015 -0.082834 -0.082604 0.019783 9.60760 6.56394 2.55902 -0.082834 0.082604 0.019783 9.02633 6.56394 6.87879 0.082834 0.082604 -0.019783 3.65004 2.15333 3.13748 0.000886 -0.017610 0.005114 14.98389 2.15333 6.30033 -0.000886 -0.017610 -0.005114 24.69423 6.22447 6.31146 -0.000886 0.017610 -0.005114 13.36038 6.22447 3.14861 0.000886 0.017610 0.005114 22.12182 3.32873 2.75131 0.005597 -0.049831 0.003602 15.93279 3.32873 6.70875 -0.005597 -0.049831 -0.003602 6.22245 5.04908 6.69762 -0.005597 0.049831 -0.003602 12.41148 5.04908 2.74018 0.005597 0.049831 0.003602 12.86725 0.00000 7.58173 -0.071405 -0.000000 0.029354 5.76668 0.00000 1.85607 0.071405 -0.000000 -0.029354 11.99518 0.00000 8.92631 -0.034099 -0.000000 -0.062331 6.63875 0.00000 0.51150 0.034099 -0.000000 0.062331 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6403246348 eV energy without entropy= -688.6403246348 energy(sigma->0) = -688.64032463 d Force = 0.2502649E-02[ 0.311E-03, 0.469E-02] d Energy = 0.2277220E-02 0.225E-03 d Force = 0.1938741E+01[ 0.192E+01, 0.195E+01] d Ewald = 0.3211577E+01-0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1024795E-01 (-0.1129118E+00) number of electron 560.0000022 magnetization augmentation part 35.1353878 magnetization free energy = -0.676629400232E+03 energy without entropy= -0.676629400232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1903978E-02 (-0.2956910E-02) number of electron 560.0000022 magnetization augmentation part 35.1358684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 1.0901 free energy = -0.676631304210E+03 energy without entropy= -0.676631304210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4693791E-03 (-0.9662854E-04) number of electron 560.0000022 magnetization augmentation part 35.1358684 magnetization free energy = -0.676630834831E+03 energy without entropy= -0.676630834831E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3800 2 -35.3800 3 -35.0830 4 -35.0830 5 -35.0697 6 -35.0697 7 -35.0697 8 -35.0697 9 -39.3619 10 -39.6128 11 -39.0767 12 -39.0767 13 -38.9501 14 -38.9502 15 -38.9501 16 -38.9502 17 -95.0191 18 -95.0191 19 -95.0191 20 -95.0191 21 -94.8570 22 -94.8570 23 -94.8570 24 -94.8570 25 -93.8147 26 -93.8147 27 -93.4811 28 -93.4811 29 -93.3144 30 -93.3144 31 -93.3144 32 -93.3144 33 -74.4191 34 -74.4191 35 -74.4191 36 -74.4191 37 -74.4929 38 -74.4929 39 -74.4929 40 -74.4929 41 -74.5476 42 -74.5476 43 -74.5476 44 -74.5476 45 -74.6378 46 -74.6378 47 -74.6378 48 -74.6378 49 -74.5423 50 -74.5423 51 -74.5423 52 -74.5423 53 -74.5556 54 -74.5556 55 -74.5556 56 -74.5556 57 -74.5747 58 -74.5747 59 -74.5747 60 -74.5747 61 -74.1632 62 -74.1632 63 -74.1632 64 -74.1632 65 -76.0016 66 -76.0016 67 -75.6085 68 -75.6085 69 -75.2642 70 -75.2642 71 -75.2642 72 -75.2642 73 -74.8082 74 -74.8082 75 -74.8082 76 -74.8082 77 -75.1420 78 -75.1419 79 -75.1420 80 -75.1419 81 -75.1548 82 -75.1548 83 -75.1548 84 -75.1548 85 -75.2341 86 -75.2341 87 -39.1576 88 -39.1576 89 -39.8576 90 -39.8576 91 -38.3451 92 -38.3451 93 -39.7463 94 -39.7463 95 -38.3555 96 -38.3554 97 -38.3555 98 -38.3554 99 -38.9408 100 -38.9408 101 -38.9408 102 -38.9408 103 -38.1321 104 -38.1321 105 -38.1321 106 -38.1321 107 -38.7063 108 -38.7063 109 -38.7063 110 -38.7063 111 -38.8014 112 -38.8015 113 -38.8014 114 -38.8015 115 -38.9051 116 -38.9052 117 -38.9051 118 -38.9052 119 -38.7518 120 -38.7518 121 -38.7518 122 -38.7518 123 -38.3862 124 -38.3863 125 -38.3862 126 -38.3863 127 -38.6874 128 -38.6874 129 -38.8744 130 -38.8744 E-fermi : -0.3106 XC(G=0): -8.5216 alpha+bet : -7.6897 Fermi energy: -0.3105700680 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1014 2.00000 2 -28.1014 2.00000 3 -27.8200 2.00000 4 -27.8197 2.00000 5 -27.8013 2.00000 6 -27.8010 2.00000 7 -27.7945 2.00000 8 -27.7945 2.00000 9 -23.4589 2.00000 10 -23.4498 2.00000 11 -23.3908 2.00000 12 -23.3883 2.00000 13 -23.2819 2.00000 14 -23.2759 2.00000 15 -23.2217 2.00000 16 -23.2166 2.00000 17 -20.6979 2.00000 18 -20.6884 2.00000 19 -20.4320 2.00000 20 -20.4159 2.00000 21 -19.9771 2.00000 22 -19.9748 2.00000 23 -19.9350 2.00000 24 -19.9127 2.00000 25 -19.8763 2.00000 26 -19.8683 2.00000 27 -19.8666 2.00000 28 -19.8626 2.00000 29 -19.8263 2.00000 30 -19.8006 2.00000 31 -19.7704 2.00000 32 -19.7683 2.00000 33 -19.7608 2.00000 34 -19.7527 2.00000 35 -19.6003 2.00000 36 -19.5979 2.00000 37 -19.5099 2.00000 38 -19.5000 2.00000 39 -19.2979 2.00000 40 -19.2627 2.00000 41 -19.2364 2.00000 42 -19.2309 2.00000 43 -19.1997 2.00000 44 -19.1884 2.00000 45 -19.1788 2.00000 46 -19.1779 2.00000 47 -19.1680 2.00000 48 -19.1376 2.00000 49 -19.1326 2.00000 50 -19.1155 2.00000 51 -19.1101 2.00000 52 -19.0852 2.00000 53 -19.0848 2.00000 54 -19.0631 2.00000 55 -19.0358 2.00000 56 -19.0167 2.00000 57 -19.0012 2.00000 58 -19.0008 2.00000 59 -18.9630 2.00000 60 -18.9492 2.00000 61 -18.9075 2.00000 62 -18.8963 2.00000 63 -13.4237 2.00000 64 -13.4231 2.00000 65 -13.0460 2.00000 66 -13.0429 2.00000 67 -13.0015 2.00000 68 -12.9995 2.00000 69 -12.9204 2.00000 70 -12.9203 2.00000 71 -11.6245 2.00000 72 -11.6244 2.00000 73 -11.6062 2.00000 74 -11.6036 2.00000 75 -11.5706 2.00000 76 -11.5704 2.00000 77 -11.3937 2.00000 78 -11.3929 2.00000 79 -11.3503 2.00000 80 -11.3498 2.00000 81 -11.3497 2.00000 82 -11.3426 2.00000 83 -11.3395 2.00000 84 -11.3299 2.00000 85 -11.3227 2.00000 86 -11.3220 2.00000 87 -11.3037 2.00000 88 -11.3026 2.00000 89 -11.2993 2.00000 90 -11.2924 2.00000 91 -11.2912 2.00000 92 -11.2816 2.00000 93 -11.2778 2.00000 94 -11.2723 2.00000 95 -9.5751 2.00000 96 -9.4056 2.00000 97 -9.3443 2.00000 98 -9.2455 2.00000 99 -9.1724 2.00000 100 -8.9708 2.00000 101 -8.9622 2.00000 102 -8.8466 2.00000 103 -8.4920 2.00000 104 -8.4750 2.00000 105 -8.3478 2.00000 106 -8.3230 2.00000 107 -7.9433 2.00000 108 -7.8578 2.00000 109 -7.8530 2.00000 110 -7.8337 2.00000 111 -7.7863 2.00000 112 -7.7762 2.00000 113 -7.7391 2.00000 114 -7.6911 2.00000 115 -7.6603 2.00000 116 -7.6488 2.00000 117 -7.6480 2.00000 118 -7.6470 2.00000 119 -7.6332 2.00000 120 -7.5760 2.00000 121 -7.4725 2.00000 122 -7.4194 2.00000 123 -7.4131 2.00000 124 -7.3399 2.00000 125 -7.1349 2.00000 126 -7.0869 2.00000 127 -7.0396 2.00000 128 -7.0231 2.00000 129 -6.8715 2.00000 130 -6.8130 2.00000 131 -6.7275 2.00000 132 -6.7015 2.00000 133 -6.6787 2.00000 134 -6.6751 2.00000 135 -6.6576 2.00000 136 -6.5621 2.00000 137 -6.5286 2.00000 138 -6.4541 2.00000 139 -6.4014 2.00000 140 -6.3823 2.00000 141 -6.3529 2.00000 142 -6.3279 2.00000 143 -6.2791 2.00000 144 -6.2709 2.00000 145 -6.1163 2.00000 146 -6.0985 2.00000 147 -5.9251 2.00000 148 -5.8703 2.00000 149 -5.6863 2.00000 150 -5.6848 2.00000 151 -5.4933 2.00000 152 -5.4508 2.00000 153 -5.4235 2.00000 154 -5.4098 2.00000 155 -5.0918 2.00000 156 -5.0215 2.00000 157 -4.9954 2.00000 158 -4.8406 2.00000 159 -4.8031 2.00000 160 -4.7068 2.00000 161 -4.7059 2.00000 162 -4.5914 2.00000 163 -4.5843 2.00000 164 -4.4279 2.00000 165 -4.4059 2.00000 166 -4.3312 2.00000 167 -4.2162 2.00000 168 -4.1460 2.00000 169 -4.0321 2.00000 170 -3.8958 2.00000 171 -3.7497 2.00000 172 -3.7317 2.00000 173 -3.6405 2.00000 174 -3.6365 2.00000 175 -3.6164 2.00000 176 -3.5977 2.00000 177 -3.5871 2.00000 178 -3.5101 2.00000 179 -3.4954 2.00000 180 -3.4664 2.00000 181 -3.4465 2.00000 182 -3.3852 2.00000 183 -3.3683 2.00000 184 -3.3345 2.00000 185 -3.3282 2.00000 186 -3.3004 2.00000 187 -3.2689 2.00000 188 -3.2195 2.00000 189 -3.2102 2.00000 190 -3.1594 2.00000 191 -3.1286 2.00000 192 -3.1210 2.00000 193 -3.1135 2.00000 194 -3.1129 2.00000 195 -3.0635 2.00000 196 -3.0174 2.00000 197 -2.9917 2.00000 198 -2.9883 2.00000 199 -2.9519 2.00000 200 -2.9229 2.00000 201 -2.8834 2.00000 202 -2.7864 2.00000 203 -2.7713 2.00000 204 -2.7566 2.00000 205 -2.7205 2.00000 206 -2.7128 2.00000 207 -2.6746 2.00000 208 -2.6107 2.00000 209 -2.5563 2.00000 210 -2.5557 2.00000 211 -2.5373 2.00000 212 -2.4595 2.00000 213 -2.4412 2.00000 214 -2.4310 2.00000 215 -2.4161 2.00000 216 -2.4145 2.00000 217 -2.4102 2.00000 218 -2.3066 2.00000 219 -2.2529 2.00000 220 -2.1880 2.00000 221 -2.1674 2.00000 222 -2.1637 2.00000 223 -2.1545 2.00000 224 -1.9446 2.00000 225 -1.9442 2.00000 226 -1.9418 2.00000 227 -1.9276 2.00000 228 -1.8769 2.00000 229 -1.7957 2.00000 230 -1.7125 2.00000 231 -1.7118 2.00000 232 -1.7046 2.00000 233 -1.6945 2.00000 234 -1.6506 2.00000 235 -1.6181 2.00000 236 -1.6172 2.00000 237 -1.5567 2.00000 238 -1.5553 2.00000 239 -1.4440 2.00000 240 -1.4314 2.00000 241 -1.4121 2.00000 242 -1.3852 2.00000 243 -1.3386 2.00000 244 -1.3099 2.00000 245 -1.2955 2.00000 246 -1.2545 2.00000 247 -1.2006 2.00000 248 -1.1893 2.00000 249 -1.1824 2.00000 250 -1.1684 2.00000 251 -1.1477 2.00000 252 -1.1256 2.00000 253 -1.1205 2.00000 254 -1.0964 2.00000 255 -1.0738 2.00000 256 -1.0570 2.00000 257 -1.0300 2.00000 258 -1.0093 2.00000 259 -1.0092 2.00000 260 -1.0077 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 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 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.757 -0.000 -0.000 -16.510 -0.000 -0.000 -0.000 -0.001 -0.000 -16.759 0.002 -0.000 -16.512 0.002 -0.002 -0.003 -0.000 0.002 -16.757 -0.000 0.002 -16.510 0.000 0.000 -16.510 -0.000 -0.000 -16.260 -0.000 -0.000 -0.000 -0.001 -0.000 -16.512 0.002 -0.000 -16.261 0.002 -0.002 -0.003 -0.000 0.002 -16.510 -0.000 0.002 -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 0.002 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -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 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0.000 0.002 0.003 -0.001 -0.000 0.001 0.000 -0.014 0.007 0.000 0.012 -0.002 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2909776 Edisp (eV): -12.02317 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.04025 1127.04025 1127.04025 Ewald -4982.27541 -7834.98252 -7810.94029 -0.00000 0.00000 326.28386 Hartree 5989.36468 4067.51412 4271.84844 -0.00004 0.00013 267.78558 E(xc) -2506.93066 -2512.68452 -2512.51047 0.00029 0.00003 0.61289 Local -9189.35770 -4634.78659 -4858.60839 0.00347 -0.00018 -602.03452 n-local -684.59137 -688.90847 -694.60366 0.00206 -0.00489 -0.35567 augment 153.06779 166.40370 165.07047 -0.00083 0.00004 1.23684 Kinetic 10109.53655 10319.95172 10328.17267 0.06645 0.00237 5.00812 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.94563 -13.12538 -14.04516 -0.00000 0.00000 0.16822 ------------------------------------------------------------------------------------- Total 2.90848 -3.57769 1.42386 0.00000 0.00000 -1.29468 in kB 3.04152 -3.74134 1.48899 0.00000 0.00000 -1.35390 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1532.10 direct lattice vectors reciprocal lattice vectors 19.425799213 0.000000000 0.018482651 0.051473831 -0.059698716 0.004312016 9.712899606 8.375389447 0.009241326 0.000000000 0.119397433 0.000000000 -0.788789398 0.000000000 9.416016315 -0.000101038 0.000000000 0.106193561 length of vectors 19.425808006 12.825273976 9.448997404 0.078943559 0.119397433 0.106193609 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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7.93268 -0.041102 -0.087349 -0.086072 8.58082 2.39637 7.92344 -0.041102 0.087349 -0.086072 10.05619 2.39637 1.51106 0.041102 0.087349 0.086072 19.27377 2.34498 6.26041 0.009076 -0.034680 0.035361 18.78904 2.34498 3.19257 -0.009076 -0.034680 -0.035361 9.07614 6.03041 3.18333 -0.009076 0.034680 -0.035361 9.56087 6.03041 6.25117 0.009076 0.034680 0.035361 3.53572 3.12733 3.22333 0.015974 0.020647 -0.000210 15.10129 3.12733 6.21117 -0.015974 0.020647 0.000210 24.81419 5.24806 6.22041 -0.015974 -0.020647 0.000210 13.24862 5.24806 3.23257 0.015974 -0.020647 -0.000210 11.94503 0.00000 7.94404 0.005708 -0.000000 -0.025423 6.69198 0.00000 1.49046 -0.005708 -0.000000 0.025423 1.62717 0.00000 2.29778 0.010682 -0.000000 -0.054220 17.00984 0.00000 7.13672 -0.010682 -0.000000 0.054220 0.25297 0.00000 3.04339 0.011409 -0.000000 0.021551 18.38404 0.00000 6.39111 -0.011409 -0.000000 -0.021551 10.53223 0.00000 7.22103 0.004652 -0.000000 -0.050722 8.10478 0.00000 2.21347 -0.004652 -0.000000 0.050722 8.98416 0.00000 7.54864 0.016653 -0.000000 -0.037535 9.65285 0.00000 1.88586 -0.016653 -0.000000 0.037535 4.27500 2.57221 6.82489 -0.048589 -0.021253 -0.006575 14.36201 2.57221 2.60961 0.048589 -0.021253 0.006575 24.07491 5.80318 2.61885 0.048589 0.021253 0.006575 13.98790 5.80318 6.83413 -0.048589 0.021253 -0.006575 3.07332 2.12788 5.89449 -0.010228 0.017952 0.011151 15.56369 2.12788 3.54001 0.010228 0.017952 -0.011151 25.27659 6.24751 3.54925 0.010228 -0.017952 -0.011151 12.78622 6.24751 5.90373 -0.010228 -0.017952 0.011151 20.75365 6.08631 1.44356 0.004915 0.038214 -0.059241 17.30916 6.08631 8.00942 -0.004915 0.038214 0.059241 7.59626 2.28908 8.00018 -0.004915 -0.038214 0.059241 11.04075 2.28908 1.43432 0.004915 -0.038214 -0.059241 19.49974 6.56220 2.25996 0.026451 0.023290 0.030614 18.56307 6.56220 7.19302 -0.026451 0.023290 -0.030614 8.85017 1.81319 7.18378 -0.026451 -0.023290 -0.030614 9.78684 1.81319 2.25072 0.026451 -0.023290 0.030614 20.12376 1.86433 6.16859 -0.007455 -0.007244 -0.042521 17.93905 1.86433 3.28439 0.007455 -0.007244 0.042521 8.22615 6.51106 3.27515 0.007455 0.007244 0.042521 10.41086 6.51106 6.15935 -0.007455 0.007244 -0.042521 18.74275 1.81117 6.88888 0.040693 -0.129310 0.034965 19.32006 1.81117 2.56410 -0.040693 -0.129310 -0.034965 9.60716 6.56422 2.55486 -0.040693 0.129310 -0.034965 9.02985 6.56422 6.87964 0.040693 0.129310 0.034965 3.65084 2.15268 3.13763 0.005394 -0.032836 0.003330 14.98617 2.15268 6.29687 -0.005394 -0.032836 -0.003330 24.69907 6.22271 6.30611 -0.005394 0.032836 -0.003330 13.36374 6.22271 3.14687 0.005394 0.032836 0.003330 22.12682 3.32626 2.74684 0.017887 -0.045952 0.011688 15.93599 3.32626 6.70614 -0.017887 -0.045952 -0.011688 6.22309 5.04913 6.69690 -0.017887 0.045952 -0.011688 12.41392 5.04913 2.73760 0.017887 0.045952 0.011688 12.86904 0.00000 7.58011 -0.022214 -0.000000 0.018945 5.76797 0.00000 1.85439 0.022214 -0.000000 -0.018945 11.99761 0.00000 8.92406 -0.026302 -0.000000 -0.027457 6.63940 0.00000 0.51043 0.026302 -0.000000 0.027457 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6540061624 eV energy without entropy= -688.6540061624 energy(sigma->0) = -688.65400616 d Force = 0.1160908E-01[ 0.776E-02, 0.155E-01] d Energy = 0.1368153E-01-0.207E-02 d Force =-0.2183465E+01[-0.221E+01,-0.216E+01] d Ewald =-0.1630080E+01-0.553E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013682 1 .order -0.013979 -0.017851 -0.010107 (g-gl).g = 0.315E-01 g.g = 0.739E-01 gl.gl = 0.136E+00 g(Force) = 0.626E-01 g(Stress)= 0.113E-01 ortho =-0.100E-01 gamma = 0.23252 trial = 0.24930 opt step = 0.57470 (harmonic = 0.57470) maximal distance =0.00822496 next E = -688.660900 (d E = -0.02058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5425827E-03 (-0.1851351E+00) number of electron 560.0000024 magnetization augmentation part 35.1457236 magnetization free energy = -0.676631846793E+03 energy without entropy= -0.676631846793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2538768E-02 (-0.4516363E-02) number of electron 560.0000024 magnetization augmentation part 35.1459403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 1.1266 free energy = -0.676634385560E+03 energy without entropy= -0.676634385560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.7138872E-03 (-0.1884771E-03) number of electron 560.0000024 magnetization augmentation part 35.1459403 magnetization free energy = -0.676633671673E+03 energy without entropy= -0.676633671673E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3863 2 -35.3863 3 -35.0814 4 -35.0814 5 -35.0644 6 -35.0644 7 -35.0644 8 -35.0644 9 -39.3814 10 -39.6206 11 -39.0772 12 -39.0772 13 -38.9507 14 -38.9507 15 -38.9507 16 -38.9507 17 -95.0216 18 -95.0216 19 -95.0216 20 -95.0216 21 -94.8597 22 -94.8597 23 -94.8597 24 -94.8597 25 -93.8098 26 -93.8098 27 -93.4792 28 -93.4792 29 -93.3104 30 -93.3104 31 -93.3104 32 -93.3104 33 -74.4179 34 -74.4179 35 -74.4179 36 -74.4179 37 -74.4874 38 -74.4874 39 -74.4874 40 -74.4874 41 -74.5255 42 -74.5255 43 -74.5255 44 -74.5255 45 -74.6599 46 -74.6599 47 -74.6599 48 -74.6599 49 -74.5509 50 -74.5509 51 -74.5509 52 -74.5509 53 -74.5670 54 -74.5670 55 -74.5670 56 -74.5670 57 -74.5902 58 -74.5902 59 -74.5902 60 -74.5902 61 -74.1490 62 -74.1490 63 -74.1490 64 -74.1490 65 -75.9955 66 -75.9955 67 -75.6265 68 -75.6265 69 -75.2694 70 -75.2694 71 -75.2694 72 -75.2694 73 -74.8190 74 -74.8190 75 -74.8190 76 -74.8190 77 -75.1422 78 -75.1422 79 -75.1422 80 -75.1422 81 -75.1532 82 -75.1532 83 -75.1532 84 -75.1532 85 -75.2266 86 -75.2266 87 -39.1548 88 -39.1548 89 -39.8504 90 -39.8504 91 -38.3986 92 -38.3986 93 -39.7986 94 -39.7986 95 -38.3856 96 -38.3855 97 -38.3856 98 -38.3855 99 -38.9262 100 -38.9263 101 -38.9262 102 -38.9263 103 -38.1329 104 -38.1329 105 -38.1329 106 -38.1329 107 -38.7605 108 -38.7605 109 -38.7605 110 -38.7605 111 -38.8193 112 -38.8194 113 -38.8193 114 -38.8194 115 -38.9375 116 -38.9376 117 -38.9375 118 -38.9376 119 -38.7558 120 -38.7558 121 -38.7558 122 -38.7558 123 -38.3811 124 -38.3813 125 -38.3811 126 -38.3813 127 -38.7055 128 -38.7055 129 -38.8833 130 -38.8833 E-fermi : -0.3130 XC(G=0): -8.5211 alpha+bet : -7.6896 Fermi energy: -0.3130068022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1076 2.00000 2 -28.1076 2.00000 3 -27.8182 2.00000 4 -27.8180 2.00000 5 -27.7961 2.00000 6 -27.7958 2.00000 7 -27.7892 2.00000 8 -27.7892 2.00000 9 -23.4624 2.00000 10 -23.4531 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2.00000 61 -18.8802 2.00000 62 -18.8720 2.00000 63 -13.4194 2.00000 64 -13.4188 2.00000 65 -13.0426 2.00000 66 -13.0394 2.00000 67 -12.9997 2.00000 68 -12.9978 2.00000 69 -12.9167 2.00000 70 -12.9166 2.00000 71 -11.6306 2.00000 72 -11.6305 2.00000 73 -11.6127 2.00000 74 -11.6102 2.00000 75 -11.5760 2.00000 76 -11.5758 2.00000 77 -11.3886 2.00000 78 -11.3879 2.00000 79 -11.3475 2.00000 80 -11.3470 2.00000 81 -11.3451 2.00000 82 -11.3404 2.00000 83 -11.3369 2.00000 84 -11.3261 2.00000 85 -11.3187 2.00000 86 -11.3185 2.00000 87 -11.2990 2.00000 88 -11.2976 2.00000 89 -11.2939 2.00000 90 -11.2877 2.00000 91 -11.2870 2.00000 92 -11.2774 2.00000 93 -11.2726 2.00000 94 -11.2677 2.00000 95 -9.5799 2.00000 96 -9.4086 2.00000 97 -9.3483 2.00000 98 -9.2538 2.00000 99 -9.1748 2.00000 100 -8.9779 2.00000 101 -8.9696 2.00000 102 -8.8529 2.00000 103 -8.4984 2.00000 104 -8.4817 2.00000 105 -8.3931 2.00000 106 -8.3665 2.00000 107 -7.9568 2.00000 108 -7.8714 2.00000 109 -7.8608 2.00000 110 -7.8454 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2.00000 161 -4.6988 2.00000 162 -4.5924 2.00000 163 -4.5878 2.00000 164 -4.4346 2.00000 165 -4.4007 2.00000 166 -4.3391 2.00000 167 -4.2251 2.00000 168 -4.1514 2.00000 169 -4.0356 2.00000 170 -3.9068 2.00000 171 -3.7563 2.00000 172 -3.7394 2.00000 173 -3.6471 2.00000 174 -3.6389 2.00000 175 -3.6212 2.00000 176 -3.6026 2.00000 177 -3.5924 2.00000 178 -3.5162 2.00000 179 -3.4979 2.00000 180 -3.4682 2.00000 181 -3.4440 2.00000 182 -3.3873 2.00000 183 -3.3681 2.00000 184 -3.3419 2.00000 185 -3.3324 2.00000 186 -3.3018 2.00000 187 -3.2670 2.00000 188 -3.2233 2.00000 189 -3.2115 2.00000 190 -3.1613 2.00000 191 -3.1313 2.00000 192 -3.1248 2.00000 193 -3.1138 2.00000 194 -3.1084 2.00000 195 -3.0598 2.00000 196 -3.0229 2.00000 197 -2.9923 2.00000 198 -2.9834 2.00000 199 -2.9570 2.00000 200 -2.9263 2.00000 201 -2.8833 2.00000 202 -2.7875 2.00000 203 -2.7634 2.00000 204 -2.7494 2.00000 205 -2.7136 2.00000 206 -2.7101 2.00000 207 -2.6716 2.00000 208 -2.6089 2.00000 209 -2.5599 2.00000 210 -2.5562 2.00000 211 -2.5352 2.00000 212 -2.4622 2.00000 213 -2.4474 2.00000 214 -2.4376 2.00000 215 -2.4175 2.00000 216 -2.4172 2.00000 217 -2.4118 2.00000 218 -2.3121 2.00000 219 -2.2536 2.00000 220 -2.1854 2.00000 221 -2.1741 2.00000 222 -2.1628 2.00000 223 -2.1548 2.00000 224 -1.9496 2.00000 225 -1.9456 2.00000 226 -1.9422 2.00000 227 -1.9299 2.00000 228 -1.8805 2.00000 229 -1.8029 2.00000 230 -1.7178 2.00000 231 -1.7085 2.00000 232 -1.7083 2.00000 233 -1.6928 2.00000 234 -1.6477 2.00000 235 -1.6224 2.00000 236 -1.6148 2.00000 237 -1.5597 2.00000 238 -1.5516 2.00000 239 -1.4426 2.00000 240 -1.4298 2.00000 241 -1.4105 2.00000 242 -1.3838 2.00000 243 -1.3425 2.00000 244 -1.3103 2.00000 245 -1.2947 2.00000 246 -1.2577 2.00000 247 -1.1995 2.00000 248 -1.1869 2.00000 249 -1.1816 2.00000 250 -1.1691 2.00000 251 -1.1492 2.00000 252 -1.1251 2.00000 253 -1.1195 2.00000 254 -1.0971 2.00000 255 -1.0721 2.00000 256 -1.0536 2.00000 257 -1.0278 2.00000 258 -1.0111 2.00000 259 -1.0101 2.00000 260 -1.0069 2.00000 261 -0.9974 2.00000 262 -0.9864 2.00000 263 -0.9697 2.00000 264 -0.9309 2.00000 265 -0.8980 2.00000 266 -0.8791 2.00000 267 -0.8780 2.00000 268 -0.8658 2.00000 269 -0.8580 2.00000 270 -0.8432 2.00000 271 -0.8222 2.00000 272 -0.8213 2.00000 273 -0.8050 2.00000 274 -0.7896 2.00000 275 -0.7001 2.00000 276 -0.6968 2.00000 277 -0.6949 2.00000 278 -0.6803 2.00000 279 -0.6230 2.00000 280 -0.6038 2.00000 281 4.3364 0.00000 282 5.2706 0.00000 283 5.6038 0.00000 284 5.9826 0.00000 285 6.0666 0.00000 286 6.2167 0.00000 287 6.3144 0.00000 288 6.4244 0.00000 289 6.4495 0.00000 290 6.4832 0.00000 291 6.8308 0.00000 292 6.8450 0.00000 293 6.8675 0.00000 294 7.0211 0.00000 295 7.0900 0.00000 296 7.1187 0.00000 297 7.2204 0.00000 298 7.2314 0.00000 299 7.3623 0.00000 300 7.4048 0.00000 301 7.4533 0.00000 302 7.4917 0.00000 303 7.5438 0.00000 304 7.5961 0.00000 305 7.6411 0.00000 306 7.6636 0.00000 307 7.7457 0.00000 308 7.7472 0.00000 309 7.7504 0.00000 310 7.7744 0.00000 311 7.8398 0.00000 312 7.8859 0.00000 313 7.9044 0.00000 314 7.9118 0.00000 315 7.9894 0.00000 316 7.9931 0.00000 317 8.0353 0.00000 318 8.0373 0.00000 319 8.0770 0.00000 320 8.0918 0.00000 321 8.0981 0.00000 322 8.1111 0.00000 323 8.1946 0.00000 324 8.2245 0.00000 325 8.2347 0.00000 326 8.2508 0.00000 327 8.3250 0.00000 328 8.3304 0.00000 329 8.3359 0.00000 330 8.4652 0.00000 331 8.5061 0.00000 332 8.5159 0.00000 333 8.5475 0.00000 334 8.5536 0.00000 335 8.5916 0.00000 336 8.6336 0.00000 337 8.6701 0.00000 338 8.7059 0.00000 339 8.7106 0.00000 340 8.7443 0.00000 341 8.7619 0.00000 342 8.7866 0.00000 343 8.8164 0.00000 344 8.8409 0.00000 345 8.8880 0.00000 346 8.9117 0.00000 347 8.9133 0.00000 348 8.9891 0.00000 349 9.0249 0.00000 350 9.0290 0.00000 351 9.0361 0.00000 352 9.0447 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1076 2.00000 2 -28.1076 2.00000 3 -27.8181 2.00000 4 -27.8181 2.00000 5 -27.7959 2.00000 6 -27.7959 2.00000 7 -27.7892 2.00000 8 -27.7892 2.00000 9 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 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 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.759 -0.000 -0.000 -16.512 -0.000 -0.000 -0.000 -0.001 -0.000 -16.760 0.002 -0.000 -16.513 0.002 -0.002 -0.003 -0.000 0.002 -16.759 -0.000 0.002 -16.512 0.000 0.000 -16.512 -0.000 -0.000 -16.261 -0.000 -0.000 -0.000 -0.001 -0.000 -16.513 0.002 -0.000 -16.263 0.002 -0.002 -0.003 -0.000 0.002 -16.512 -0.000 0.002 -16.261 -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 0.000 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 -0.005 0.000 -0.008 -0.045 0.000 0.008 0.046 0.000 0.000 0.001 -0.001 -0.000 -0.005 0.219 0.000 0.051 0.081 0.000 -0.046 -0.055 0.000 0.000 0.002 0.001 0.001 0.000 0.000 3.214 0.000 0.000 -1.219 0.000 0.000 0.043 0.012 0.000 -0.000 0.000 -0.008 0.051 0.000 3.222 0.060 0.000 -1.246 -0.043 0.000 0.000 0.026 -0.013 -0.014 -0.045 0.081 0.000 0.060 3.277 0.000 -0.043 -1.282 0.000 0.000 -0.033 -0.021 0.007 0.000 0.000 -1.219 0.000 0.000 1.235 0.000 0.000 -0.033 -0.011 0.000 0.000 0.000 0.008 -0.046 0.000 -1.246 -0.043 0.000 1.280 0.025 0.000 0.000 -0.021 0.015 0.012 0.046 -0.055 0.000 -0.043 -1.282 0.000 0.025 1.299 0.000 0.000 0.026 0.019 -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 0.012 0.000 0.000 -0.011 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.001 0.002 0.000 0.026 -0.033 0.000 -0.021 0.026 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 -0.000 -0.013 -0.021 0.000 0.015 0.019 0.000 0.000 0.002 0.003 -0.001 -0.000 0.001 0.000 -0.014 0.007 0.000 0.012 -0.002 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2910027 Edisp (eV): -12.02511 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.02679 1127.02679 1127.02679 Ewald -4984.49455 -7826.83719 -7814.66958 -0.00000 0.00000 326.09094 Hartree 5988.61205 4072.28874 4268.51917 -0.00005 0.00014 268.95699 E(xc) -2507.05479 -2512.83569 -2512.63993 0.00030 0.00003 0.59222 Local -9185.70681 -4647.80488 -4850.66650 0.00347 -0.00019 -604.00821 n-local -685.28664 -689.15029 -695.26542 0.00207 -0.00499 -0.20424 augment 153.04337 166.53844 165.10487 -0.00070 -0.00003 1.29309 Kinetic 10109.25591 10321.42756 10328.93606 0.06632 0.00241 5.71158 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.94672 -13.11410 -14.04102 -0.00000 0.00000 0.17561 ------------------------------------------------------------------------------------- Total 2.44861 -2.46063 2.30444 0.00000 0.00000 -1.39202 in kB 2.56058 -2.57315 2.40982 0.00000 0.00000 -1.45567 external pressure = 0.80 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1532.11 direct lattice vectors reciprocal lattice vectors 19.432479741 0.000000000 0.013552087 0.051457220 -0.059721184 0.004324887 9.716239870 8.372238535 0.006776043 0.000000000 0.119442368 0.000000000 -0.791451178 0.000000000 9.416632822 -0.000074055 0.000000000 0.106188848 length of vectors 19.432484466 12.825745250 9.449834320 0.078950428 0.119442368 0.106188874 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6587787115 eV energy without entropy= -688.6587787115 energy(sigma->0) = -688.65877871 d Force = 0.2996351E-02[-0.413E-02, 0.101E-01] d Energy = 0.4772549E-02-0.178E-02 d Force =-0.2917745E+01[-0.296E+01,-0.288E+01] d Ewald =-0.2196637E+01-0.721E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.1052424E-01 (-0.6389636E-01) number of electron 560.0000028 magnetization augmentation part 35.1481627 magnetization free energy = -0.676644909797E+03 energy without entropy= -0.676644909797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4734607E-04 (-0.1272476E-02) number of electron 560.0000028 magnetization augmentation part 35.1444597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 1.1656 free energy = -0.676644957143E+03 energy without entropy= -0.676644957143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3453662E-03 (-0.9616059E-04) number of electron 560.0000028 magnetization augmentation part 35.1444597 magnetization free energy = -0.676644611777E+03 energy without entropy= -0.676644611777E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.0836 4 -35.0836 5 -35.0651 6 -35.0651 7 -35.0651 8 -35.0651 9 -39.3891 10 -39.6235 11 -39.0780 12 -39.0780 13 -38.9511 14 -38.9511 15 -38.9511 16 -38.9511 17 -95.0254 18 -95.0254 19 -95.0254 20 -95.0254 21 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24.71253 6.21845 6.29353 -0.012854 0.043570 -0.003418 13.37276 6.21845 3.14247 0.012854 0.043570 0.003418 22.14090 3.32017 2.73599 0.022946 -0.033143 0.016643 15.94439 3.32017 6.70001 -0.022946 -0.033143 -0.016643 6.22455 5.04879 6.69563 -0.022946 0.033143 -0.016643 12.42106 5.04879 2.73161 0.022946 0.033143 0.016643 12.87453 0.00000 7.57670 0.051401 0.000000 0.003588 5.77108 0.00000 1.85054 -0.051401 0.000000 -0.003588 12.00369 0.00000 8.91974 -0.014151 0.000000 0.014172 6.64192 0.00000 0.50751 0.014151 0.000000 -0.014172 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6693845885 eV energy without entropy= -688.6693845885 energy(sigma->0) = -688.66938459 d Force = 0.8491200E-02[ 0.716E-02, 0.982E-02] d Energy = 0.1060588E-01-0.211E-02 d Force =-0.1120384E+01[-0.112E+01,-0.112E+01] d Ewald =-0.1440854E+01 0.320E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010606 1 .order -0.011221 -0.012789 -0.009653 (g-gl).g = 0.856E-01 g.g = 0.791E-01 gl.gl = 0.739E-01 g(Force) = 0.712E-01 g(Stress)= 0.788E-02 ortho =-0.477E-02 gamma = 1.15804 trial = 0.17376 opt step = 0.69506 (harmonic = 0.70872) maximal distance =0.01360397 next E = -688.684859 (d E = -0.02608) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1626372E-01 (-0.5835830E+00) number of electron 560.0000034 magnetization augmentation part 35.1524338 magnetization free energy = -0.676661220862E+03 energy without entropy= -0.676661220862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1366784E-02 (-0.1181692E-01) number of electron 560.0000034 magnetization augmentation part 35.1418992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 1.1048 free energy = -0.676662587646E+03 energy without entropy= -0.676662587646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2955484E-02 (-0.8536136E-03) number of electron 560.0000034 magnetization augmentation part 35.1376838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 1.1383 1.7196 free energy = -0.676659632162E+03 energy without entropy= -0.676659632162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.8902068E-03 (-0.2820820E-03) number of electron 560.0000034 magnetization augmentation part 35.1376838 magnetization free energy = -0.676658741956E+03 energy without entropy= -0.676658741956E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3971 2 -35.3971 3 -35.0942 4 -35.0942 5 -35.0788 6 -35.0788 7 -35.0788 8 -35.0788 9 -39.3809 10 -39.6199 11 -39.0756 12 -39.0756 13 -38.9476 14 -38.9476 15 -38.9476 16 -38.9476 17 -95.0278 18 -95.0278 19 -95.0278 20 -95.0278 21 -94.8650 22 -94.8650 23 -94.8650 24 -94.8650 25 -93.8110 26 -93.8110 27 -93.4684 28 -93.4684 29 -93.3178 30 -93.3178 31 -93.3178 32 -93.3178 33 -74.4089 34 -74.4089 35 -74.4089 36 -74.4089 37 -74.4873 38 -74.4873 39 -74.4873 40 -74.4873 41 -74.5466 42 -74.5466 43 -74.5466 44 -74.5466 45 -74.6467 46 -74.6466 47 -74.6467 48 -74.6466 49 -74.5450 50 -74.5450 51 -74.5450 52 -74.5450 53 -74.5309 54 -74.5309 55 -74.5309 56 -74.5309 57 -74.6050 58 -74.6050 59 -74.6050 60 -74.6050 61 -74.1943 62 -74.1943 63 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0.363E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20632 0.00000 3.98631 0.012675 -0.000000 -0.014980 5.45305 0.00000 5.43211 -0.012675 -0.000000 0.014980 3.02009 0.00000 8.81728 0.002463 -0.000000 -0.002714 15.63927 0.00000 0.60114 -0.002463 -0.000000 0.002714 22.53607 5.12153 7.98005 0.020303 0.016508 -0.010979 15.58459 5.12153 1.43275 -0.020303 0.016508 0.010979 5.85394 3.23760 1.43556 -0.020303 -0.016508 0.010979 12.80542 3.23760 7.98286 0.020303 -0.016508 -0.010979 9.32968 0.00000 4.70921 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.46436 4.17957 4.71062 0.000000 -0.000000 0.000000 14.19501 4.17957 4.70780 0.000000 -0.000000 0.000000 19.24214 4.17316 2.32717 0.026171 -0.046840 0.038124 18.87852 4.17316 7.08563 -0.026171 -0.046840 -0.038124 9.14787 4.18598 7.08844 -0.026171 0.046840 -0.038124 9.51149 4.18598 2.32998 0.026171 0.046840 0.038124 20.95162 5.58682 4.86261 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-0.000000 -0.003138 6.64691 0.00000 0.50289 0.008894 -0.000000 0.003138 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6823656123 eV energy without entropy= -688.6823656123 energy(sigma->0) = -688.68236561 d Force = 0.8457830E-02[-0.455E-02, 0.215E-01] d Energy = 0.1298102E-01-0.452E-02 d Force =-0.3369638E+01[-0.338E+01,-0.336E+01] d Ewald =-0.4312526E+01 0.943E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1282607E-01 (-0.9844813E-01) number of electron 560.0000037 magnetization augmentation part 35.1406484 magnetization free energy = -0.676672458232E+03 energy without entropy= -0.676672458232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.8049284E-03 (-0.2375105E-02) number of electron 560.0000037 magnetization augmentation part 35.1348822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1570 1.1570 free energy = -0.676673263160E+03 energy without entropy= -0.676673263160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5901053E-03 (-0.1094132E-03) number of electron 560.0000037 magnetization augmentation part 35.1348822 magnetization free energy = -0.676672673055E+03 energy without entropy= -0.676672673055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3991 2 -35.3991 3 -35.0981 4 -35.0981 5 -35.0859 6 -35.0859 7 -35.0859 8 -35.0859 9 -39.3706 10 -39.6141 11 -39.0769 12 -39.0769 13 -38.9485 14 -38.9485 15 -38.9485 16 -38.9485 17 -95.0289 18 -95.0289 19 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2.14489 6.27753 -0.019356 -0.025508 -0.008974 24.74147 6.20986 6.27260 -0.019356 0.025508 -0.008974 13.39175 6.20986 3.13484 0.019356 0.025508 0.008974 22.17136 3.30838 2.71696 -0.002020 -0.004385 0.007059 15.96186 3.30838 6.69048 0.002020 -0.004385 -0.007059 6.22748 5.04637 6.69541 0.002020 0.004385 -0.007059 12.43699 5.04637 2.72189 -0.002020 0.004385 0.007059 12.88855 0.00000 7.57284 0.013579 -0.000000 0.012364 5.77592 0.00000 1.84446 -0.013579 -0.000000 -0.012364 12.01559 0.00000 8.91565 -0.018780 -0.000000 -0.028482 6.64888 0.00000 0.50165 0.018780 -0.000000 0.028482 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6944850978 eV energy without entropy= -688.6944850978 energy(sigma->0) = -688.69448510 d Force = 0.1112942E-01[ 0.744E-02, 0.148E-01] d Energy = 0.1211949E-01-0.990E-03 d Force =-0.4636747E+01[-0.465E+01,-0.462E+01] d Ewald =-0.5018407E+01 0.382E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012119 1 .order -0.012703 -0.016434 -0.008971 (g-gl).g = 0.433E-01 g.g = 0.602E-01 gl.gl = 0.791E-01 g(Force) = 0.581E-01 g(Stress)= 0.213E-02 ortho =-0.196E-02 gamma = 0.54752 trial = 0.27802 opt step = 0.61217 (harmonic = 0.61217) maximal distance =0.00944825 next E = -688.700459 (d E = -0.01809) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5644226E-02 (-0.1406244E+00) number of electron 560.0000039 magnetization augmentation part 35.1381522 magnetization free energy = -0.676678907386E+03 energy without entropy= -0.676678907386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.9981463E-03 (-0.3272032E-02) number of electron 560.0000039 magnetization augmentation part 35.1307061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 1.2089 free energy = -0.676679905532E+03 energy without entropy= -0.676679905532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8907159E-03 (-0.1660561E-03) number of electron 560.0000039 magnetization augmentation part 35.1307061 magnetization free energy = -0.676679014816E+03 energy without entropy= -0.676679014816E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4001 2 -35.4001 3 -35.1000 4 -35.1000 5 -35.0928 6 -35.0928 7 -35.0928 8 -35.0928 9 -39.3540 10 -39.6051 11 -39.0788 12 -39.0788 13 -38.9506 14 -38.9506 15 -38.9506 16 -38.9506 17 -95.0279 18 -95.0279 19 -95.0279 20 -95.0279 21 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-.293E+01 0.201E-02 -.167E-06 -.378E-02 0.527E+01 0.323E-06 -.792E+02 -.510E+01 0.468E-12 0.873E+02 -.197E+00 0.000E+00 -.811E+01 -.165E-02 0.505E-07 0.393E-03 -.527E+01 -.323E-06 0.792E+02 0.510E+01 -.364E-12 -.873E+02 0.197E+00 0.000E+00 0.811E+01 0.165E-02 -.505E-07 -.393E-03 ----------------------------------------------------------------------------------------------- -.122E-09 -.173E-09 -.233E-09 -.995E-13 -.638E-12 -.995E-13 -.272E-14 0.000E+00 -.195E-13 -.246E-10 0.216E-10 0.356E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21735 0.00000 3.98247 0.006810 -0.000000 -0.011699 5.45325 0.00000 5.43348 -0.006810 -0.000000 0.011699 3.01866 0.00000 8.82095 -0.013756 -0.000000 -0.002762 15.65194 0.00000 0.59500 0.013756 -0.000000 0.002762 22.55177 5.11668 7.97602 0.029105 0.012371 -0.010141 15.59655 5.11668 1.42499 -0.029105 0.012371 0.010141 5.85770 3.23281 1.43246 -0.029105 -0.012371 0.010141 12.81291 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0.037733 2.08957 0.00000 5.80813 0.047128 -0.000000 0.004316 16.58104 0.00000 3.60781 -0.047128 -0.000000 -0.004316 22.83082 6.54846 1.29890 -0.005783 -0.019843 0.019830 15.31750 6.54846 8.10210 0.005783 -0.019843 -0.019830 5.57864 1.80102 8.10958 0.005783 0.019843 -0.019830 13.09196 1.80102 1.30637 -0.005783 0.019843 0.019830 20.13470 3.81163 8.64991 0.005321 0.114732 -0.062136 18.01362 3.81163 0.75109 -0.005321 0.114732 0.062136 8.27476 4.53785 0.75856 -0.005321 -0.114732 0.062136 10.39585 4.53785 8.65738 0.005321 -0.114732 -0.062136 20.54120 4.55167 3.89851 0.036858 -0.046330 0.018259 17.60712 4.55167 5.50250 -0.036858 -0.046330 -0.018259 7.86827 3.79781 5.50997 -0.036858 0.046330 -0.018259 10.80234 3.79781 3.90598 0.036858 0.046330 0.018259 20.40165 5.30209 6.20052 0.024854 -0.034258 0.149146 17.74667 5.30209 3.20048 -0.024854 -0.034258 -0.149146 8.00781 3.04739 3.20795 -0.024854 0.034258 -0.149146 10.66280 3.04739 6.20800 0.024854 0.034258 0.149146 20.53827 6.93778 4.40129 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6.27513 -0.023361 -0.048878 -0.006632 24.75048 6.20656 6.26766 -0.023361 0.048878 -0.006632 13.39784 6.20656 3.13334 0.023361 0.048878 0.006632 22.18070 3.30454 2.71216 0.012050 -0.001691 0.015304 15.96762 3.30454 6.68884 -0.012050 -0.001691 -0.015304 6.22877 5.04495 6.69631 -0.012050 0.001691 -0.015304 12.44184 5.04495 2.71963 0.012050 0.001691 0.015304 12.89403 0.00000 7.57287 -0.064098 -0.000000 0.027591 5.77657 0.00000 1.84308 0.064098 -0.000000 -0.027591 12.01935 0.00000 8.91579 -0.031539 -0.000000 -0.060157 6.65125 0.00000 0.50016 0.031539 -0.000000 0.060157 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6986392738 eV energy without entropy= -688.6986392738 energy(sigma->0) = -688.69863927 d Force = 0.3403137E-02[-0.214E-02, 0.895E-02] d Energy = 0.4154176E-02-0.751E-03 d Force =-0.5621959E+01[-0.565E+01,-0.560E+01] d Ewald =-0.6078752E+01 0.457E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9801389E-02 (-0.8771520E-01) number of electron 560.0000037 magnetization augmentation part 35.1376462 magnetization free energy = -0.676689706922E+03 energy without entropy= -0.676689706922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5277084E-03 (-0.1909244E-02) number of electron 560.0000037 magnetization augmentation part 35.1345007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 1.1043 free energy = -0.676690234630E+03 energy without entropy= -0.676690234630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5229019E-03 (-0.7845592E-04) number of electron 560.0000037 magnetization augmentation part 35.1345007 magnetization free energy = -0.676689711728E+03 energy without entropy= -0.676689711728E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3990 2 -35.3990 3 -35.1009 4 -35.1009 5 -35.0929 6 -35.0929 7 -35.0929 8 -35.0929 9 -39.3467 10 -39.6030 11 -39.0790 12 -39.0790 13 -38.9488 14 -38.9488 15 -38.9488 16 -38.9488 17 -95.0251 18 -95.0251 19 -95.0251 20 -95.0251 21 -94.8473 22 -94.8473 23 -94.8473 24 -94.8473 25 -93.8246 26 -93.8246 27 -93.4708 28 -93.4708 29 -93.3364 30 -93.3364 31 -93.3364 32 -93.3364 33 -74.4079 34 -74.4079 35 -74.4079 36 -74.4079 37 -74.4694 38 -74.4694 39 -74.4694 40 -74.4694 41 -74.5682 42 -74.5682 43 -74.5682 44 -74.5682 45 -74.6351 46 -74.6351 47 -74.6351 48 -74.6351 49 -74.5164 50 -74.5164 51 -74.5164 52 -74.5164 53 -74.5342 54 -74.5342 55 -74.5342 56 -74.5342 57 -74.6056 58 -74.6056 59 -74.6056 60 -74.6056 61 -74.1717 62 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occupation 1 -28.1202 2.00000 2 -28.1202 2.00000 3 -27.8371 2.00000 4 -27.8368 2.00000 5 -27.8237 2.00000 6 -27.8232 2.00000 7 -27.8167 2.00000 8 -27.8166 2.00000 9 -23.4708 2.00000 10 -23.4613 2.00000 11 -23.4042 2.00000 12 -23.4014 2.00000 13 -23.2735 2.00000 14 -23.2672 2.00000 15 -23.2139 2.00000 16 -23.2087 2.00000 17 -20.6743 2.00000 18 -20.6653 2.00000 19 -20.4533 2.00000 20 -20.4372 2.00000 21 -19.9868 2.00000 22 -19.9842 2.00000 23 -19.8966 2.00000 24 -19.8918 2.00000 25 -19.8616 2.00000 26 -19.8590 2.00000 27 -19.8420 2.00000 28 -19.8190 2.00000 29 -19.8045 2.00000 30 -19.8017 2.00000 31 -19.7917 2.00000 32 -19.7647 2.00000 33 -19.7561 2.00000 34 -19.7495 2.00000 35 -19.6510 2.00000 36 -19.6477 2.00000 37 -19.5506 2.00000 38 -19.5408 2.00000 39 -19.2927 2.00000 40 -19.2528 2.00000 41 -19.2244 2.00000 42 -19.2237 2.00000 43 -19.2106 2.00000 44 -19.2028 2.00000 45 -19.1906 2.00000 46 -19.1901 2.00000 47 -19.1776 2.00000 48 -19.1622 2.00000 49 -19.1469 2.00000 50 -19.1369 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-.404E-11 -.290E-10 -.329E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21975 0.00000 3.98081 0.006301 -0.000000 -0.010151 5.45236 0.00000 5.43454 -0.006301 -0.000000 0.010151 3.01721 0.00000 8.82331 -0.011974 -0.000000 -0.001820 15.65491 0.00000 0.59204 0.011974 -0.000000 0.001820 22.55482 5.11434 7.97435 0.027874 0.010675 -0.012922 15.59882 5.11434 1.42162 -0.027874 0.010675 0.012922 5.85806 3.23052 1.43131 -0.027874 -0.010675 0.012922 12.81406 3.23052 7.98404 0.027874 -0.010675 -0.012922 9.33606 0.00000 4.70767 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.46568 4.17243 4.71252 -0.000000 -0.000000 -0.000000 14.20644 4.17243 4.70283 -0.000000 -0.000000 -0.000000 19.26258 4.16838 2.31822 0.011063 -0.097933 0.028939 18.89106 4.16838 7.07775 -0.011063 -0.097933 -0.028939 9.15030 4.17648 7.08744 -0.011063 0.097933 -0.028939 9.52182 4.17648 2.32791 0.011063 0.097933 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-0.114299 0.067259 10.39630 4.53452 8.65782 -0.013642 -0.114299 -0.067259 20.54477 4.54795 3.89558 0.021548 -0.057638 0.007288 17.60888 4.54795 5.50040 -0.021548 -0.057638 -0.007288 7.86811 3.79691 5.51008 -0.021548 0.057638 -0.007288 10.80400 3.79691 3.90527 0.021548 0.057638 0.007288 20.40525 5.29904 6.19889 0.022359 -0.031964 0.092387 17.74839 5.29904 3.19709 -0.022359 -0.031964 -0.092387 8.00763 3.04582 3.20677 -0.022359 0.031964 -0.092387 10.66449 3.04582 6.20858 0.022359 0.031964 0.092387 20.54181 6.93438 4.39886 0.034267 0.003727 0.037168 17.61183 6.93438 4.99712 -0.034267 0.003727 -0.037168 7.87107 1.41048 5.00681 -0.034267 -0.003727 -0.037168 10.80105 1.41048 4.40854 0.034267 -0.003727 0.037168 20.09328 1.42044 9.11004 0.001197 -0.030756 0.012222 18.06037 1.42044 0.28593 -0.001197 -0.030756 -0.012222 8.31960 6.92442 0.29562 -0.001197 0.030756 -0.012222 10.35251 6.92442 9.11973 0.001197 0.030756 0.012222 20.88103 3.03713 1.50866 -0.004560 0.078279 0.029534 17.27261 3.03713 7.88732 0.004560 0.078279 -0.029534 7.53185 5.30774 7.89701 0.004560 -0.078279 -0.029534 11.14027 5.30774 1.51834 -0.004560 -0.078279 0.029534 22.46022 5.59999 4.95552 -0.056187 0.028799 0.033914 15.69343 5.59999 4.44045 0.056187 0.028799 -0.033914 5.95267 2.74487 4.45014 0.056187 -0.028799 -0.033914 12.71945 2.74487 4.96521 -0.056187 -0.028799 0.033914 3.40479 2.71711 0.17460 -0.045753 0.018875 0.003336 15.26732 2.71711 9.24075 0.045753 0.018875 -0.003336 25.00809 5.62775 9.23106 0.045753 -0.018875 -0.003336 13.14556 5.62775 0.16492 -0.045753 -0.018875 0.003336 0.64839 0.00000 2.16352 0.050345 -0.000000 -0.056902 18.02373 0.00000 7.25183 -0.050345 -0.000000 0.056902 9.62223 0.00000 6.78871 0.235787 -0.000000 0.152373 9.04989 0.00000 2.62664 -0.235787 -0.000000 -0.152373 3.59993 2.91100 6.15852 0.078666 -0.016459 0.063109 15.07219 2.91100 3.25683 -0.078666 -0.016459 -0.063109 24.81295 5.43386 3.24714 -0.078666 0.016459 -0.063109 13.34069 5.43386 6.14884 0.078666 0.016459 0.063109 19.82750 5.95589 1.50615 0.017519 0.062858 0.046849 18.32615 5.95589 7.88983 -0.017519 0.062858 -0.046849 8.58538 2.38898 7.89951 -0.017519 -0.062858 -0.046849 10.08673 2.38898 1.51584 0.017519 -0.062858 0.046849 19.30687 2.32555 6.24875 0.049573 -0.095489 0.074673 18.84678 2.32555 3.14722 -0.049573 -0.095489 -0.074673 9.10601 6.01932 3.15691 -0.049573 0.095489 -0.074673 9.56610 6.01932 6.25844 0.049573 0.095489 0.074673 3.54038 3.11523 3.22305 -0.003220 -0.002256 -0.016692 15.13174 3.11523 6.19230 0.003220 -0.002256 0.016692 24.87250 5.22964 6.18261 0.003220 0.002256 0.016692 13.28114 5.22964 3.21337 -0.003220 0.002256 -0.016692 11.96872 0.00000 7.93454 0.066532 -0.000000 -0.010830 6.70340 0.00000 1.48081 -0.066532 -0.000000 0.010830 1.63330 0.00000 2.29189 -0.045717 -0.000000 -0.003275 17.03881 0.00000 7.12346 0.045717 -0.000000 0.003275 0.26502 0.00000 3.06240 0.085589 -0.000000 0.024491 18.40710 0.00000 6.35295 -0.085589 -0.000000 -0.024491 10.55074 0.00000 7.20513 -0.138652 -0.000000 -0.079669 8.12138 0.00000 2.21022 0.138652 -0.000000 0.079669 8.99774 0.00000 7.53683 0.071115 -0.000000 -0.052807 9.67438 0.00000 1.87852 -0.071115 -0.000000 0.052807 4.26674 2.55987 6.82735 -0.057046 0.050256 -0.037104 14.40538 2.55987 2.58800 0.057046 0.050256 0.037104 24.14614 5.78499 2.57831 0.057046 -0.050256 0.037104 14.00750 5.78499 6.81767 -0.057046 -0.050256 -0.037104 3.06792 2.12646 5.89829 -0.073670 -0.019866 -0.029491 15.60419 2.12646 3.51706 0.073670 -0.019866 0.029491 25.34496 6.21840 3.50738 0.073670 0.019866 0.029491 12.80869 6.21840 5.88860 -0.073670 0.019866 -0.029491 20.80885 6.06781 1.40163 0.012545 0.024076 -0.021454 17.34479 6.06781 7.99435 -0.012545 0.024076 0.021454 7.60403 2.27706 8.00404 -0.012545 -0.024076 0.021454 11.06809 2.27706 1.41131 0.012545 -0.024076 -0.021454 19.57005 6.54422 2.24860 0.067801 -0.019991 -0.032015 18.58359 6.54422 7.14738 -0.067801 -0.019991 0.032015 8.84283 1.80064 7.15707 -0.067801 0.019991 0.032015 9.82929 1.80064 2.25828 0.067801 0.019991 -0.032015 20.16531 1.86112 6.13490 -0.088023 0.036163 -0.034802 17.98834 1.86112 3.26108 0.088023 0.036163 0.034802 8.24757 6.48374 3.27076 0.088023 -0.036163 0.034802 10.42454 6.48374 6.14459 -0.088023 -0.036163 -0.034802 18.80142 1.77518 6.88802 0.093583 -0.014779 -0.029151 19.35222 1.77518 2.50796 -0.093583 -0.014779 0.029151 9.61146 6.56968 2.51765 -0.093583 0.014779 0.029151 9.06066 6.56968 6.89770 0.093583 0.014779 -0.029151 3.65970 2.14087 3.14181 0.023067 -0.052189 0.004691 15.01242 2.14087 6.27354 -0.023067 -0.052189 -0.004691 24.75318 6.20399 6.26385 -0.023067 0.052189 -0.004691 13.40047 6.20399 3.13213 0.023067 0.052189 0.004691 22.18442 3.30152 2.70830 0.007838 0.001058 0.009619 15.96922 3.30152 6.68768 -0.007838 0.001058 -0.009619 6.22846 5.04334 6.69737 -0.007838 -0.001058 -0.009619 12.44366 5.04334 2.71798 0.007838 -0.001058 0.009619 12.89525 0.00000 7.57350 -0.072783 -0.000000 0.024663 5.77687 0.00000 1.84185 0.072783 -0.000000 -0.024663 12.01976 0.00000 8.91590 -0.035766 -0.000000 -0.071411 6.65236 0.00000 0.49945 0.035766 -0.000000 0.071411 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7090758895 eV energy without entropy= -688.7090758895 energy(sigma->0) = -688.70907589 d Force = 0.9579803E-02[ 0.845E-02, 0.107E-01] d Energy = 0.1043662E-01-0.857E-03 d Force =-0.4952990E+01[-0.495E+01,-0.496E+01] d Ewald =-0.4777412E+01-0.176E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010437 1 .order -0.011191 -0.012488 -0.009894 (g-gl).g = 0.692E-01 g.g = 0.664E-01 gl.gl = 0.602E-01 g(Force) = 0.626E-01 g(Stress)= 0.390E-02 ortho =-0.180E-02 gamma = 1.15007 trial = 0.19398 opt step = 0.77593 (harmonic = 0.93394) maximal distance =0.01426624 next E = -688.728701 (d E = -0.03006) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1359186E-01 (-0.7939763E+00) number of electron 560.0000032 magnetization augmentation part 35.1499144 magnetization free energy = -0.676703826493E+03 energy without entropy= -0.676703826493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5596007E-02 (-0.1711677E-01) number of electron 560.0000032 magnetization augmentation part 35.1417300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0922 1.0922 free energy = -0.676709422500E+03 energy without entropy= -0.676709422500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4450474E-02 (-0.7649258E-03) number of electron 560.0000032 magnetization augmentation part 35.1451414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 1.0579 1.7961 free energy = -0.676704972025E+03 energy without entropy= -0.676704972025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1253816E-02 (-0.3729151E-03) number of electron 560.0000032 magnetization augmentation part 35.1468548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4278 2.2865 0.9984 0.9984 free energy = -0.676703718209E+03 energy without entropy= -0.676703718209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.7841414E-04 (-0.4651790E-04) number of electron 560.0000032 magnetization augmentation part 35.1468548 magnetization free energy = -0.676703639795E+03 energy without entropy= -0.676703639795E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3981 2 -35.3981 3 -35.1090 4 -35.1090 5 -35.0821 6 -35.0821 7 -35.0821 8 -35.0821 9 -39.3436 10 -39.6202 11 -39.0811 12 -39.0811 13 -38.9398 14 -38.9398 15 -38.9398 16 -38.9398 17 -95.0201 18 -95.0201 19 -95.0201 20 -95.0201 21 -94.8310 22 -94.8310 23 -94.8310 24 -94.8310 25 -93.8309 26 -93.8309 27 -93.4872 28 -93.4872 29 -93.3378 30 -93.3378 31 -93.3378 32 -93.3378 33 -74.3809 34 -74.3809 35 -74.3809 36 -74.3809 37 -74.5030 38 -74.5031 39 -74.5030 40 -74.5031 41 -74.5223 42 -74.5224 43 -74.5223 44 -74.5224 45 -74.6572 46 -74.6572 47 -74.6572 48 -74.6572 49 -74.5408 50 -74.5408 51 -74.5408 52 -74.5408 53 -74.5312 54 -74.5312 55 -74.5312 56 -74.5312 57 -74.5844 58 -74.5844 59 -74.5844 60 -74.5844 61 -74.1386 62 -74.1386 63 -74.1386 64 -74.1386 65 -76.0079 66 -76.0079 67 -75.6243 68 -75.6243 69 -75.2750 70 -75.2750 71 -75.2750 72 -75.2750 73 -74.8764 74 -74.8764 75 -74.8764 76 -74.8764 77 -75.1263 78 -75.1263 79 -75.1263 80 -75.1263 81 -75.1418 82 -75.1418 83 -75.1418 84 -75.1418 85 -75.2960 86 -75.2960 87 -39.1599 88 -39.1599 89 -39.8380 90 -39.8380 91 -38.2986 92 -38.2986 93 -39.7546 94 -39.7546 95 -38.3606 96 -38.3604 97 -38.3606 98 -38.3604 99 -38.9308 100 -38.9308 101 -38.9308 102 -38.9308 103 -38.1802 104 -38.1802 105 -38.1802 106 -38.1802 107 -38.7685 108 -38.7684 109 -38.7685 110 -38.7684 111 -38.7817 112 -38.7818 113 -38.7817 114 -38.7818 115 -38.8484 116 -38.8484 117 -38.8484 118 -38.8484 119 -38.7362 120 -38.7361 121 -38.7362 122 -38.7361 123 -38.3793 124 -38.3795 125 -38.3793 126 -38.3795 127 -38.7244 128 -38.7244 129 -38.9000 130 -38.9000 E-fermi : -0.3158 XC(G=0): -8.5151 alpha+bet : -7.6811 Fermi energy: -0.3158414137 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1194 2.00000 2 -28.1194 2.00000 3 -27.8447 2.00000 4 -27.8445 2.00000 5 -27.8126 2.00000 6 -27.8124 2.00000 7 -27.8056 2.00000 8 -27.8056 2.00000 9 -23.4734 2.00000 10 -23.4636 2.00000 11 -23.4071 2.00000 12 -23.4040 2.00000 13 -23.2897 2.00000 14 -23.2830 2.00000 15 -23.2299 2.00000 16 -23.2244 2.00000 17 -20.7014 2.00000 18 -20.6926 2.00000 19 -20.4244 2.00000 20 -20.4082 2.00000 21 -19.9803 2.00000 22 -19.9776 2.00000 23 -19.9037 2.00000 24 -19.8836 2.00000 25 -19.8823 2.00000 26 -19.8717 2.00000 27 -19.8491 2.00000 28 -19.8229 2.00000 29 -19.8211 2.00000 30 -19.8101 2.00000 31 -19.8084 2.00000 32 -19.7765 2.00000 33 -19.7619 2.00000 34 -19.7502 2.00000 35 -19.6593 2.00000 36 -19.6552 2.00000 37 -19.5527 2.00000 38 -19.5386 2.00000 39 -19.3282 2.00000 40 -19.2915 2.00000 41 -19.2714 2.00000 42 -19.2580 2.00000 43 -19.2057 2.00000 44 -19.1846 2.00000 45 -19.1828 2.00000 46 -19.1725 2.00000 47 -19.1587 2.00000 48 -19.1420 2.00000 49 -19.1231 2.00000 50 -19.1206 2.00000 51 -19.1079 2.00000 52 -19.1036 2.00000 53 -19.0808 2.00000 54 -19.0483 2.00000 55 -19.0400 2.00000 56 -19.0244 2.00000 57 -19.0022 2.00000 58 -19.0014 2.00000 59 -18.9435 2.00000 60 -18.9335 2.00000 61 -18.8908 2.00000 62 -18.8845 2.00000 63 -13.4389 2.00000 64 -13.4382 2.00000 65 -13.0667 2.00000 66 -13.0637 2.00000 67 -13.0069 2.00000 68 -13.0053 2.00000 69 -12.9395 2.00000 70 -12.9393 2.00000 71 -11.6416 2.00000 72 -11.6415 2.00000 73 -11.6237 2.00000 74 -11.6212 2.00000 75 -11.5881 2.00000 76 -11.5879 2.00000 77 -11.4046 2.00000 78 -11.4040 2.00000 79 -11.3731 2.00000 80 -11.3714 2.00000 81 -11.3629 2.00000 82 -11.3622 2.00000 83 -11.3589 2.00000 84 -11.3443 2.00000 85 -11.3413 2.00000 86 -11.3378 2.00000 87 -11.3146 2.00000 88 -11.3127 2.00000 89 -11.3091 2.00000 90 -11.3053 2.00000 91 -11.3041 2.00000 92 -11.2958 2.00000 93 -11.2864 2.00000 94 -11.2837 2.00000 95 -9.5674 2.00000 96 -9.3883 2.00000 97 -9.3367 2.00000 98 -9.2349 2.00000 99 -9.1519 2.00000 100 -8.9542 2.00000 101 -8.9389 2.00000 102 -8.8209 2.00000 103 -8.5251 2.00000 104 -8.5043 2.00000 105 -8.3551 2.00000 106 -8.3283 2.00000 107 -7.9028 2.00000 108 -7.8587 2.00000 109 -7.8444 2.00000 110 -7.8218 2.00000 111 -7.7615 2.00000 112 -7.7561 2.00000 113 -7.7006 2.00000 114 -7.6889 2.00000 115 -7.6490 2.00000 116 -7.6370 2.00000 117 -7.6212 2.00000 118 -7.6141 2.00000 119 -7.6067 2.00000 120 -7.5527 2.00000 121 -7.5078 2.00000 122 -7.4712 2.00000 123 -7.4485 2.00000 124 -7.3863 2.00000 125 -7.1750 2.00000 126 -7.0858 2.00000 127 -7.0393 2.00000 128 -7.0224 2.00000 129 -6.8771 2.00000 130 -6.8284 2.00000 131 -6.7226 2.00000 132 -6.7017 2.00000 133 -6.6868 2.00000 134 -6.6658 2.00000 135 -6.6534 2.00000 136 -6.5580 2.00000 137 -6.5234 2.00000 138 -6.4603 2.00000 139 -6.3955 2.00000 140 -6.3735 2.00000 141 -6.3541 2.00000 142 -6.3138 2.00000 143 -6.2652 2.00000 144 -6.2581 2.00000 145 -6.1093 2.00000 146 -6.0867 2.00000 147 -5.9185 2.00000 148 -5.8634 2.00000 149 -5.7136 2.00000 150 -5.7094 2.00000 151 -5.4831 2.00000 152 -5.4653 2.00000 153 -5.4433 2.00000 154 -5.3987 2.00000 155 -5.1089 2.00000 156 -5.0426 2.00000 157 -5.0094 2.00000 158 -4.8453 2.00000 159 -4.8005 2.00000 160 -4.7222 2.00000 161 -4.6984 2.00000 162 -4.6059 2.00000 163 -4.5974 2.00000 164 -4.4903 2.00000 165 -4.4101 2.00000 166 -4.3903 2.00000 167 -4.3003 2.00000 168 -4.2172 2.00000 169 -4.0724 2.00000 170 -3.9675 2.00000 171 -3.7528 2.00000 172 -3.7469 2.00000 173 -3.6476 2.00000 174 -3.6364 2.00000 175 -3.6249 2.00000 176 -3.6004 2.00000 177 -3.5901 2.00000 178 -3.5182 2.00000 179 -3.5004 2.00000 180 -3.4682 2.00000 181 -3.4325 2.00000 182 -3.3821 2.00000 183 -3.3708 2.00000 184 -3.3437 2.00000 185 -3.3383 2.00000 186 -3.3153 2.00000 187 -3.2647 2.00000 188 -3.2301 2.00000 189 -3.2185 2.00000 190 -3.1644 2.00000 191 -3.1288 2.00000 192 -3.1191 2.00000 193 -3.1161 2.00000 194 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0.039759 0.051994 0.051326 18.58207 6.53457 7.13775 -0.039759 0.051994 -0.051326 8.83559 1.79643 7.15408 -0.039759 -0.051994 -0.051326 9.84107 1.79643 2.25948 0.039759 -0.051994 0.051326 20.17044 1.85887 6.12478 -0.040537 0.019702 -0.042092 17.99918 1.85887 3.25612 0.040537 0.019702 0.042092 8.25270 6.47213 3.27245 0.040537 -0.019702 0.042092 10.42396 6.47213 6.14111 -0.040537 -0.019702 -0.042092 18.81605 1.76155 6.88930 0.068806 -0.018945 -0.002428 19.35357 1.76155 2.49160 -0.068806 -0.018945 0.002428 9.60709 6.56945 2.50793 -0.068806 0.018945 0.002428 9.06957 6.56945 6.90563 0.068806 0.018945 -0.002428 3.66186 2.13471 3.14480 0.023226 -0.062562 -0.002292 15.01480 2.13471 6.26876 -0.023226 -0.062562 0.002292 24.76128 6.19629 6.25243 -0.023226 0.062562 0.002292 13.40834 6.19629 3.12847 0.023226 0.062562 -0.002292 22.19559 3.29248 2.69671 -0.002664 0.010021 -0.007997 15.97403 3.29248 6.68419 0.002664 0.010021 0.007997 6.22755 5.03852 6.70052 0.002664 -0.010021 0.007997 12.44911 5.03852 2.71304 -0.002664 -0.010021 -0.007997 12.89891 0.00000 7.57541 -0.103195 0.000000 0.018396 5.77775 0.00000 1.83815 0.103195 0.000000 -0.018396 12.02098 0.00000 8.91625 -0.047742 0.000000 -0.109884 6.65567 0.00000 0.49731 0.047742 0.000000 0.109884 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7222782251 eV energy without entropy= -688.7222782251 energy(sigma->0) = -688.72227823 d Force = 0.1334860E-01[ 0.134E-02, 0.254E-01] d Energy = 0.1320234E-01 0.146E-03 d Force =-0.1484974E+02[-0.148E+02,-0.149E+02] d Ewald =-0.1433032E+02-0.519E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1220047E-01 (-0.1269388E+00) number of electron 560.0000034 magnetization augmentation part 35.1519405 magnetization free energy = -0.676715918681E+03 energy without entropy= -0.676715918681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1632778E-02 (-0.2925395E-02) number of electron 560.0000034 magnetization augmentation part 35.1482949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1012 1.1012 free energy = -0.676717551459E+03 energy without entropy= -0.676717551459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5062864E-03 (-0.8842415E-04) number of electron 560.0000034 magnetization augmentation part 35.1482949 magnetization free energy = -0.676717045172E+03 energy without entropy= -0.676717045172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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317 8.0403 0.00000 318 8.0487 0.00000 319 8.0766 0.00000 320 8.0875 0.00000 321 8.1085 0.00000 322 8.1167 0.00000 323 8.2001 0.00000 324 8.2155 0.00000 325 8.2490 0.00000 326 8.2557 0.00000 327 8.3220 0.00000 328 8.3299 0.00000 329 8.3318 0.00000 330 8.4749 0.00000 331 8.5166 0.00000 332 8.5314 0.00000 333 8.5359 0.00000 334 8.5596 0.00000 335 8.6192 0.00000 336 8.6403 0.00000 337 8.6818 0.00000 338 8.7008 0.00000 339 8.7111 0.00000 340 8.7297 0.00000 341 8.7437 0.00000 342 8.8080 0.00000 343 8.8089 0.00000 344 8.8195 0.00000 345 8.9072 0.00000 346 8.9265 0.00000 347 8.9380 0.00000 348 8.9888 0.00000 349 9.0113 0.00000 350 9.0346 0.00000 351 9.0369 0.00000 352 9.0511 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1195 2.00000 2 -28.1195 2.00000 3 -27.8471 2.00000 4 -27.8471 2.00000 5 -27.8131 2.00000 6 -27.8131 2.00000 7 -27.8062 2.00000 8 -27.8062 2.00000 9 -23.4694 2.00000 10 -23.4613 2.00000 11 -23.4050 2.00000 12 -23.4000 2.00000 13 -23.2842 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18.82062 1.75678 6.89027 0.051359 -0.033334 0.020950 19.35233 1.75678 2.48617 -0.051359 -0.033334 -0.020950 9.60444 6.57009 2.50476 -0.051359 0.033334 -0.020950 9.07273 6.57009 6.90886 0.051359 0.033334 0.020950 3.66260 2.13224 3.14605 0.018746 -0.038195 -0.002504 15.01457 2.13224 6.26758 -0.018746 -0.038195 0.002504 24.76246 6.19463 6.24898 -0.018746 0.038195 0.002504 13.41049 6.19463 3.12745 0.018746 0.038195 -0.002504 22.19815 3.28968 2.69289 -0.005300 0.011844 -0.011482 15.97480 3.28968 6.68354 0.005300 0.011844 0.011482 6.22691 5.03720 6.70214 0.005300 -0.011844 0.011482 12.45026 5.03720 2.71149 -0.005300 -0.011844 -0.011482 12.89863 0.00000 7.57677 -0.059431 -0.000000 0.005810 5.77854 0.00000 1.83686 0.059431 -0.000000 -0.005810 12.02035 0.00000 8.91611 -0.041198 -0.000000 -0.074710 6.65682 0.00000 0.49751 0.041198 -0.000000 0.074710 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7350825537 eV energy without entropy= -688.7350825537 energy(sigma->0) = -688.73508255 d Force = 0.1289053E-01[ 0.106E-01, 0.152E-01] d Energy = 0.1280433E-01 0.862E-04 d Force =-0.8502739E-01[-0.893E-01,-0.807E-01] d Ewald =-0.7593881E+00 0.674E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012804 1 .order -0.012988 -0.014750 -0.011226 (g-gl).g = 0.817E-01 g.g = 0.902E-01 gl.gl = 0.664E-01 g(Force) = 0.887E-01 g(Stress)= 0.146E-02 ortho =-0.971E-03 gamma = 1.22941 trial = 0.16579 opt step = 0.66315 (harmonic = 0.69393) maximal distance =0.01587685 next E = -688.753148 (d E = -0.03087) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5627594E-02 (-0.1132748E+01) number of electron 560.0000043 magnetization augmentation part 35.1667367 magnetization free energy = -0.676723179053E+03 energy without entropy= -0.676723179053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1319032E-01 (-0.2541142E-01) number of electron 560.0000043 magnetization augmentation part 35.1569002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0939 1.0939 free energy = -0.676736369369E+03 energy without entropy= -0.676736369369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4426885E-02 (-0.9470447E-03) number of electron 560.0000043 magnetization augmentation part 35.1508678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4776 1.0254 1.9299 free energy = -0.676731942484E+03 energy without entropy= -0.676731942484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1211741E-02 (-0.4547474E-03) number of electron 560.0000043 magnetization augmentation part 35.1522534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 2.2061 0.9912 0.9912 free energy = -0.676730730744E+03 energy without entropy= -0.676730730744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.6853489E-04 (-0.5240941E-04) number of electron 560.0000043 magnetization augmentation part 35.1522534 magnetization free energy = -0.676730662209E+03 energy without entropy= -0.676730662209E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3893 2 -35.3893 3 -35.1156 4 -35.1156 5 -35.0927 6 -35.0927 7 -35.0927 8 -35.0927 9 -39.3263 10 -39.5871 11 -39.0978 12 -39.0978 13 -38.9365 14 -38.9365 15 -38.9365 16 -38.9365 17 -95.0260 18 -95.0260 19 -95.0260 20 -95.0260 21 -94.8435 22 -94.8435 23 -94.8435 24 -94.8435 25 -93.8334 26 -93.8334 27 -93.4936 28 -93.4936 29 -93.3241 30 -93.3241 31 -93.3241 32 -93.3241 33 -74.3934 34 -74.3934 35 -74.3934 36 -74.3934 37 -74.4973 38 -74.4973 39 -74.4973 40 -74.4973 41 -74.5613 42 -74.5613 43 -74.5613 44 -74.5613 45 -74.6428 46 -74.6428 47 -74.6428 48 -74.6428 49 -74.5337 50 -74.5337 51 -74.5337 52 -74.5337 53 -74.5129 54 -74.5129 55 -74.5129 56 -74.5129 57 -74.5817 58 -74.5817 59 -74.5817 60 -74.5817 61 -74.1714 62 -74.1714 63 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0.00000 303 7.5215 0.00000 304 7.5722 0.00000 305 7.6250 0.00000 306 7.6419 0.00000 307 7.7157 0.00000 308 7.7430 0.00000 309 7.7454 0.00000 310 7.7608 0.00000 311 7.8345 0.00000 312 7.8772 0.00000 313 7.9024 0.00000 314 7.9120 0.00000 315 7.9713 0.00000 316 7.9783 0.00000 317 8.0200 0.00000 318 8.0462 0.00000 319 8.0763 0.00000 320 8.0812 0.00000 321 8.0957 0.00000 322 8.1088 0.00000 323 8.1948 0.00000 324 8.2114 0.00000 325 8.2466 0.00000 326 8.2519 0.00000 327 8.3131 0.00000 328 8.3225 0.00000 329 8.3262 0.00000 330 8.4657 0.00000 331 8.5001 0.00000 332 8.5319 0.00000 333 8.5428 0.00000 334 8.5524 0.00000 335 8.5851 0.00000 336 8.6504 0.00000 337 8.6759 0.00000 338 8.7011 0.00000 339 8.7156 0.00000 340 8.7269 0.00000 341 8.7347 0.00000 342 8.8012 0.00000 343 8.8094 0.00000 344 8.8180 0.00000 345 8.9000 0.00000 346 8.9077 0.00000 347 8.9190 0.00000 348 8.9732 0.00000 349 9.0085 0.00000 350 9.0116 0.00000 351 9.0330 0.00000 352 9.0357 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1108 2.00000 2 -28.1108 2.00000 3 -27.8510 2.00000 4 -27.8510 2.00000 5 -27.8227 2.00000 6 -27.8227 2.00000 7 -27.8158 2.00000 8 -27.8158 2.00000 9 -23.4623 2.00000 10 -23.4542 2.00000 11 -23.3985 2.00000 12 -23.3935 2.00000 13 -23.2652 2.00000 14 -23.2573 2.00000 15 -23.2049 2.00000 16 -23.2005 2.00000 17 -20.7322 2.00000 18 -20.7234 2.00000 19 -20.4926 2.00000 20 -20.4776 2.00000 21 -19.9888 2.00000 22 -19.9874 2.00000 23 -19.9567 2.00000 24 -19.9433 2.00000 25 -19.9050 2.00000 26 -19.9031 2.00000 27 -19.8738 2.00000 28 -19.8678 2.00000 29 -19.8411 2.00000 30 -19.8407 2.00000 31 -19.8029 2.00000 32 -19.7993 2.00000 33 -19.7533 2.00000 34 -19.7519 2.00000 35 -19.6611 2.00000 36 -19.6585 2.00000 37 -19.5648 2.00000 38 -19.5579 2.00000 39 -19.3022 2.00000 40 -19.2650 2.00000 41 -19.2399 2.00000 42 -19.2313 2.00000 43 -19.2051 2.00000 44 -19.1972 2.00000 45 -19.1878 2.00000 46 -19.1822 2.00000 47 -19.1603 2.00000 48 -19.1493 2.00000 49 -19.1417 2.00000 50 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0.848E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23405 0.00000 3.96998 -0.002678 -0.000000 -0.002074 5.44464 0.00000 5.44385 0.002678 -0.000000 0.002074 3.00602 0.00000 8.84256 -0.001329 -0.000000 -0.000145 15.67268 0.00000 0.57127 0.001329 -0.000000 0.000145 22.57233 5.09955 7.96439 0.027829 0.012550 -0.016467 15.61060 5.09955 1.39865 -0.027829 0.012550 0.016467 5.85848 3.21495 1.42404 -0.027829 -0.012550 0.016467 12.82022 3.21495 7.98978 0.027829 -0.012550 -0.016467 9.33935 0.00000 4.70691 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.46329 4.15725 4.71961 0.000000 -0.000000 0.000000 14.21541 4.15725 4.69421 0.000000 -0.000000 0.000000 19.28559 4.14980 2.30022 -0.009157 -0.071436 -0.020597 18.89734 4.14980 7.06281 0.009157 -0.071436 0.020597 9.14523 4.16469 7.08821 0.009157 0.071436 0.020597 9.53347 4.16469 2.32562 -0.009157 0.071436 -0.020597 20.98135 5.55418 4.83607 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-0.019928 -0.000000 0.028079 6.66023 0.00000 0.49813 0.019928 -0.000000 -0.028079 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7469621953 eV energy without entropy= -688.7469621953 energy(sigma->0) = -688.74696220 d Force = 0.1050381E-01[-0.108E-01, 0.318E-01] d Energy = 0.1187964E-01-0.138E-02 d Force =-0.3453191E+00[-0.383E+00,-0.308E+00] d Ewald =-0.2329282E+01 0.198E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1204203E-03 (-0.4063870E-01) number of electron 560.0000041 magnetization augmentation part 35.1491930 magnetization free energy = -0.676730851164E+03 energy without entropy= -0.676730851164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4180385E-03 (-0.9077133E-03) number of electron 560.0000041 magnetization augmentation part 35.1491930 magnetization free energy = -0.676731269202E+03 energy without entropy= -0.676731269202E+03 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0.845E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23305 0.00000 3.97081 -0.001429 0.000000 -0.002886 5.44536 0.00000 5.44298 0.001429 0.000000 0.002886 3.00699 0.00000 8.84083 -0.001701 0.000000 -0.000615 15.67142 0.00000 0.57295 0.001701 0.000000 0.000615 22.57115 5.10065 7.96510 0.027469 0.011803 -0.016832 15.60989 5.10065 1.40047 -0.027469 0.011803 0.016832 5.85858 3.21618 1.42458 -0.027469 -0.011803 0.016832 12.81983 3.21618 7.98920 0.027469 -0.011803 -0.016832 9.33920 0.00000 4.70689 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.46355 4.15842 4.71895 0.000000 0.000000 0.000000 14.21486 4.15842 4.69484 0.000000 0.000000 0.000000 19.28400 4.15145 2.30165 -0.010182 -0.075248 -0.018265 18.89704 4.15145 7.06392 0.010182 -0.075248 0.018265 9.14572 4.16538 7.08803 0.010182 0.075248 0.018265 9.53268 4.16538 2.32576 -0.010182 0.075248 -0.018265 20.98058 5.55607 4.83707 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0.49801 0.023312 0.000000 -0.008260 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7478908264 eV energy without entropy= -688.7478908264 energy(sigma->0) = -688.74789083 d Force = 0.1183896E-02[ 0.328E-03, 0.204E-02] d Energy = 0.9286311E-03 0.255E-03 d Force = 0.5754086E-01[ 0.562E-01, 0.588E-01] d Ewald = 0.4371817E+00-0.380E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1039988E-01 (-0.1078041E+00) number of electron 560.0000049 magnetization augmentation part 35.1535895 magnetization free energy = -0.676741251040E+03 energy without entropy= -0.676741251040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1654584E-02 (-0.2746095E-02) number of electron 560.0000049 magnetization augmentation part 35.1457439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 1.0742 free energy = -0.676742905624E+03 energy without entropy= -0.676742905624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4297044E-03 (-0.9396209E-04) number of electron 560.0000049 magnetization augmentation part 35.1457439 magnetization free energy = -0.676742475919E+03 energy without entropy= -0.676742475919E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3917 2 -35.3917 3 -35.1173 4 -35.1173 5 -35.0946 6 -35.0946 7 -35.0946 8 -35.0946 9 -39.3251 10 -39.5917 11 -39.0964 12 -39.0964 13 -38.9402 14 -38.9402 15 -38.9402 16 -38.9402 17 -95.0267 18 -95.0267 19 -95.0267 20 -95.0267 21 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-.294E+01 0.393E-03 -.775E-07 -.629E-03 0.578E+01 0.963E-06 -.800E+02 -.567E+01 -.161E-13 0.882E+02 -.136E+00 0.000E+00 -.818E+01 -.142E-02 0.182E-07 0.100E-02 -.578E+01 -.963E-06 0.800E+02 0.567E+01 0.839E-12 -.882E+02 0.136E+00 0.000E+00 0.818E+01 0.142E-02 -.182E-07 -.100E-02 ----------------------------------------------------------------------------------------------- -.848E-10 -.166E-09 -.205E-09 0.657E-13 -.528E-12 0.142E-13 0.177E-13 0.107E-13 -.195E-13 -.942E-11 0.505E-12 0.669E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23812 0.00000 3.96962 -0.002440 0.000000 -0.001601 5.44578 0.00000 5.44424 0.002440 0.000000 0.001601 3.00646 0.00000 8.84314 -0.003501 0.000000 0.000730 15.67744 0.00000 0.57072 0.003501 0.000000 -0.000730 22.57934 5.09901 7.96400 0.029393 0.011908 -0.016769 15.61469 5.09901 1.39816 -0.029393 0.011908 0.016769 5.85963 3.21406 1.42401 -0.029393 -0.011908 0.016769 12.82428 3.21406 7.98985 0.029393 -0.011908 -0.016769 9.34195 0.00000 4.70693 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.46442 4.15653 4.71986 -0.000000 0.000000 -0.000000 14.21949 4.15653 4.69400 -0.000000 0.000000 -0.000000 19.29138 4.14791 2.29963 -0.003838 -0.050125 -0.013841 18.90266 4.14791 7.06253 0.003838 -0.050125 0.013841 9.14759 4.16516 7.08838 0.003838 0.050125 0.013841 9.53631 4.16516 2.32548 -0.003838 0.050125 -0.013841 20.98767 5.55294 4.83583 0.064178 0.019296 -0.023182 17.20637 5.55294 4.52632 -0.064178 0.019296 0.023182 7.45130 2.76012 4.55218 -0.064178 -0.019296 0.023182 11.23260 2.76012 4.86169 0.064178 -0.019296 -0.023182 16.75613 2.74604 9.26578 -0.032037 0.016767 -0.007067 21.43791 2.74604 0.09638 0.032037 0.016767 0.007067 11.68284 5.56703 0.12223 0.032037 -0.016767 0.007067 7.00106 5.56703 9.29163 -0.032037 -0.016767 -0.007067 3.84530 0.00000 2.61576 0.024556 0.000000 -0.034092 14.83860 0.00000 6.79810 -0.024556 0.000000 0.034092 2.09227 0.00000 5.82472 0.031598 0.000000 -0.014520 16.59163 0.00000 3.58915 -0.031598 0.000000 0.014520 22.86302 6.51411 1.26868 0.017568 -0.009992 -0.019602 15.33102 6.51411 8.09348 -0.017568 -0.009992 0.019602 5.57595 1.79896 8.11933 -0.017568 0.009992 0.019602 13.10795 1.79896 1.29453 0.017568 0.009992 -0.019602 20.15211 3.80584 8.63489 -0.042580 -0.007445 0.008692 18.04193 3.80584 0.72726 0.042580 -0.007445 -0.008692 8.28687 4.50723 0.75312 0.042580 0.007445 -0.008692 10.39704 4.50723 8.66075 -0.042580 0.007445 0.008692 20.57063 4.51858 3.87576 -0.007974 0.043752 0.113382 17.62341 4.51858 5.48640 0.007974 0.043752 -0.113382 7.86834 3.79448 5.51225 0.007974 -0.043752 -0.113382 10.81556 3.79448 3.90161 -0.007974 -0.043752 0.113382 20.43240 5.27634 6.18517 -0.082724 -0.062868 -0.006801 17.76164 5.27634 3.17699 0.082724 -0.062868 0.006801 8.00657 3.03673 3.20284 0.082724 0.062868 0.006801 10.67733 3.03673 6.21102 -0.082724 0.062868 -0.006801 20.56569 6.91359 4.38144 -0.057749 -0.092288 -0.000722 17.62834 6.91359 4.98072 0.057749 -0.092288 0.000722 7.87328 1.39948 5.00657 0.057749 0.092288 0.000722 10.81063 1.39948 4.40729 -0.057749 0.092288 -0.000722 20.10360 1.40942 9.10863 -0.012103 0.100707 0.016529 18.09043 1.40942 0.25352 0.012103 0.100707 -0.016529 8.33537 6.90364 0.27938 0.012103 -0.100707 -0.016529 10.34854 6.90364 9.13449 -0.012103 -0.100707 0.016529 20.91155 3.03932 1.47260 -0.046992 0.025184 -0.046655 17.28249 3.03932 7.88956 0.046992 0.025184 0.046655 7.52742 5.27375 7.91541 0.046992 -0.025184 0.046655 11.15648 5.27375 1.49845 -0.046992 -0.025184 -0.046655 22.47716 5.58450 4.93873 0.083408 -0.048813 -0.011876 15.71688 5.58450 4.42342 -0.083408 -0.048813 0.011876 5.96181 2.72857 4.44928 -0.083408 0.048813 0.011876 12.72209 2.72857 4.96459 0.083408 0.048813 -0.011876 3.39908 2.70896 0.17081 0.049600 0.003985 -0.016789 15.28482 2.70896 9.24305 -0.049600 0.003985 0.016789 25.03989 5.60411 9.21720 -0.049600 -0.003985 0.016789 13.15415 5.60411 0.14496 0.049600 -0.003985 -0.016789 0.64937 0.00000 2.17201 0.040282 0.000000 -0.015376 18.03453 0.00000 7.24185 -0.040282 0.000000 0.015376 9.63803 0.00000 6.79443 -0.071023 0.000000 -0.136722 9.04587 0.00000 2.61944 0.071023 0.000000 0.136722 3.59354 2.90268 6.17106 -0.015866 0.009968 -0.050929 15.09037 2.90268 3.24280 0.015866 0.009968 0.050929 24.84543 5.41039 3.21695 0.015866 -0.009968 0.050929 13.34860 5.41039 6.14521 -0.015866 -0.009968 -0.050929 19.86185 5.93583 1.49420 -0.024680 0.040103 -0.030125 18.33218 5.93583 7.86795 0.024680 0.040103 0.030125 8.57712 2.37724 7.89381 0.024680 -0.040103 0.030125 10.10679 2.37724 1.52006 -0.024680 -0.040103 -0.030125 19.32061 2.30575 6.25302 -0.001433 0.001750 -0.023146 18.87342 2.30575 3.10914 0.001433 0.001750 0.023146 9.11836 6.00731 3.13499 0.001433 -0.001750 0.023146 9.56555 6.00731 6.27887 -0.001433 -0.001750 -0.023146 3.54224 3.09975 3.22600 -0.000947 -0.041717 0.004098 15.14167 3.09975 6.18786 0.000947 -0.041717 -0.004098 24.89673 5.21331 6.16201 0.000947 0.041717 -0.004098 13.29730 5.21331 3.20015 -0.000947 0.041717 0.004098 11.97735 0.00000 7.93636 -0.026350 0.000000 -0.030679 6.70656 0.00000 1.47751 0.026350 0.000000 0.030679 1.63464 0.00000 2.29117 0.026103 0.000000 -0.048035 17.04926 0.00000 7.12269 -0.026103 0.000000 0.048035 0.28740 0.00000 3.07970 0.056872 0.000000 0.033169 18.39651 0.00000 6.33417 -0.056872 0.000000 -0.033169 10.55819 0.00000 7.20364 0.121691 0.000000 0.063710 8.12572 0.00000 2.21022 -0.121691 0.000000 -0.063710 9.00952 0.00000 7.53662 0.058813 0.000000 0.038188 9.67438 0.00000 1.87724 -0.058813 0.000000 -0.038188 4.25415 2.55193 6.84162 0.008808 -0.003396 0.016119 14.42976 2.55193 2.57225 -0.008808 -0.003396 -0.016119 24.18482 5.76114 2.54639 -0.008808 0.003396 -0.016119 14.00921 5.76114 6.81576 0.008808 0.003396 0.016119 3.05247 2.12391 5.90846 -0.022433 -0.003877 0.005171 15.63143 2.12391 3.50541 0.022433 -0.003877 -0.005171 25.38650 6.18916 3.47955 0.022433 0.003877 -0.005171 12.80754 6.18916 5.88260 -0.022433 0.003877 0.005171 20.83916 6.05188 1.36418 0.033277 0.005687 0.012413 17.35488 6.05188 7.99798 -0.033277 0.005687 -0.012413 7.59981 2.26119 8.02383 -0.033277 -0.005687 -0.012413 11.08409 2.26119 1.39003 0.033277 -0.005687 0.012413 19.61620 6.52440 2.23849 0.063886 0.007265 0.008291 18.57783 6.52440 7.12366 -0.063886 0.007265 -0.008291 8.82277 1.78866 7.14952 -0.063886 -0.007265 -0.008291 9.86114 1.78866 2.26435 0.063886 -0.007265 0.008291 20.17834 1.85613 6.10958 0.055633 -0.026968 -0.058110 18.01569 1.85613 3.25258 -0.055633 -0.026968 0.058110 8.26063 6.45694 3.27843 -0.055633 0.026968 0.058110 10.42328 6.45694 6.13543 0.055633 0.026968 -0.058110 18.84095 1.73995 6.89468 0.023920 -0.045988 0.055872 19.35309 1.73995 2.46747 -0.023920 -0.045988 -0.055872 9.59802 6.57311 2.49333 -0.023920 0.045988 -0.055872 9.08589 6.57311 6.92054 0.023920 0.045988 0.055872 3.66620 2.12414 3.15009 0.008850 -0.003723 -0.006988 15.01770 2.12414 6.26377 -0.008850 -0.003723 0.006988 24.77277 6.18893 6.23792 -0.008850 0.003723 0.006988 13.42127 6.18893 3.12424 0.008850 0.003723 -0.006988 22.21228 3.28052 2.68046 0.030163 0.006259 0.002832 15.98176 3.28052 6.68169 -0.030163 0.006259 -0.002832 6.22670 5.03255 6.70755 -0.030163 -0.006259 -0.002832 12.45721 5.03255 2.70632 0.030163 -0.006259 0.002832 12.90179 0.00000 7.58097 0.056192 0.000000 -0.024179 5.78211 0.00000 1.83289 -0.056192 0.000000 0.024179 12.02130 0.00000 8.91558 -0.018266 0.000000 0.036615 6.66260 0.00000 0.49828 0.018266 0.000000 -0.036615 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7573371500 eV energy without entropy= -688.7573371500 energy(sigma->0) = -688.75733715 d Force = 0.8613034E-02[ 0.602E-02, 0.112E-01] d Energy = 0.9446324E-02-0.833E-03 d Force = 0.3670038E+01[ 0.367E+01, 0.367E+01] d Ewald = 0.2313184E+01 0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009446 1 .order -0.009667 -0.011902 -0.007432 (g-gl).g = 0.552E-01 g.g = 0.507E-01 gl.gl = 0.902E-01 g(Force) = 0.476E-01 g(Stress)= 0.311E-02 ortho =-0.395E-02 gamma = 0.61213 trial = 0.24645 opt step = 0.65622 (harmonic = 0.65622) maximal distance =0.01217352 next E = -688.763737 (d E = -0.01585) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4575414E-02 (-0.2930898E+00) number of electron 560.0000063 magnetization augmentation part 35.1450662 magnetization free energy = -0.676747481037E+03 energy without entropy= -0.676747481037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3400438E-02 (-0.7062410E-02) number of electron 560.0000063 magnetization augmentation part 35.1326691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 1.1429 free energy = -0.676750881475E+03 energy without entropy= -0.676750881475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1408722E-02 (-0.3067641E-03) number of electron 560.0000063 magnetization augmentation part 35.1266482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 1.0593 2.0080 free energy = -0.676749472753E+03 energy without entropy= -0.676749472753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3549208E-03 (-0.1209070E-03) number of electron 560.0000063 magnetization augmentation part 35.1266482 magnetization free energy = -0.676749117832E+03 energy without entropy= -0.676749117832E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3888 2 -35.3888 3 -35.1151 4 -35.1151 5 -35.0933 6 -35.0933 7 -35.0933 8 -35.0933 9 -39.3154 10 -39.5989 11 -39.0930 12 -39.0930 13 -38.9480 14 -38.9480 15 -38.9480 16 -38.9480 17 -95.0256 18 -95.0256 19 -95.0256 20 -95.0256 21 -94.8661 22 -94.8661 23 -94.8661 24 -94.8661 25 -93.8350 26 -93.8350 27 -93.5017 28 -93.5017 29 -93.3294 30 -93.3294 31 -93.3294 32 -93.3294 33 -74.4301 34 -74.4301 35 -74.4301 36 -74.4301 37 -74.5038 38 -74.5038 39 -74.5038 40 -74.5038 41 -74.5653 42 -74.5653 43 -74.5653 44 -74.5653 45 -74.6400 46 -74.6400 47 -74.6400 48 -74.6400 49 -74.5555 50 -74.5555 51 -74.5555 52 -74.5555 53 -74.5459 54 -74.5459 55 -74.5459 56 -74.5459 57 -74.5697 58 -74.5698 59 -74.5697 60 -74.5698 61 -74.1383 62 -74.1383 63 -74.1383 64 -74.1383 65 -76.0426 66 -76.0426 67 -75.6370 68 -75.6370 69 -75.2814 70 -75.2814 71 -75.2814 72 -75.2814 73 -74.8723 74 -74.8723 75 -74.8723 76 -74.8723 77 -75.1758 78 -75.1757 79 -75.1758 80 -75.1757 81 -75.1305 82 -75.1305 83 -75.1305 84 -75.1305 85 -75.2946 86 -75.2946 87 -39.1615 88 -39.1615 89 -39.9137 90 -39.9137 91 -38.4720 92 -38.4720 93 -39.8182 94 -39.8182 95 -38.3692 96 -38.3691 97 -38.3692 98 -38.3691 99 -38.9797 100 -38.9797 101 -38.9797 102 -38.9797 103 -38.1750 104 -38.1750 105 -38.1750 106 -38.1750 107 -38.7523 108 -38.7523 109 -38.7523 110 -38.7523 111 -38.8206 112 -38.8207 113 -38.8206 114 -38.8207 115 -38.8885 116 -38.8886 117 -38.8885 118 -38.8886 119 -38.7160 120 -38.7159 121 -38.7160 122 -38.7159 123 -38.3409 124 -38.3410 125 -38.3409 126 -38.3410 127 -38.7871 128 -38.7871 129 -38.9587 130 -38.9587 E-fermi : -0.3381 XC(G=0): -8.5101 alpha+bet : -7.6721 Fermi energy: -0.3381367662 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 -27.8505 2.00000 4 -27.8503 2.00000 5 -27.8233 2.00000 6 -27.8231 2.00000 7 -27.8163 2.00000 8 -27.8162 2.00000 9 -23.4519 2.00000 10 -23.4420 2.00000 11 -23.3861 2.00000 12 -23.3828 2.00000 13 -23.2428 2.00000 14 -23.2357 2.00000 15 -23.1814 2.00000 16 -23.1756 2.00000 17 -20.7579 2.00000 18 -20.7495 2.00000 19 -20.4995 2.00000 20 -20.4847 2.00000 21 -19.9831 2.00000 22 -19.9801 2.00000 23 -19.9436 2.00000 24 -19.9268 2.00000 25 -19.9021 2.00000 26 -19.8944 2.00000 27 -19.8622 2.00000 28 -19.8603 2.00000 29 -19.8462 2.00000 30 -19.8434 2.00000 31 -19.7953 2.00000 32 -19.7835 2.00000 33 -19.7502 2.00000 34 -19.7427 2.00000 35 -19.6446 2.00000 36 -19.6436 2.00000 37 -19.5523 2.00000 38 -19.5469 2.00000 39 -19.3009 2.00000 40 -19.2587 2.00000 41 -19.2402 2.00000 42 -19.2384 2.00000 43 -19.2060 2.00000 44 -19.2053 2.00000 45 -19.1924 2.00000 46 -19.1804 2.00000 47 -19.1712 2.00000 48 -19.1328 2.00000 49 -19.1204 2.00000 50 -19.1053 2.00000 51 -19.0998 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24657 0.00000 3.96765 -0.006870 -0.000000 0.001730 5.44648 0.00000 5.44634 0.006870 -0.000000 -0.001730 3.00558 0.00000 8.84698 -0.002671 -0.000000 0.001618 15.68746 0.00000 0.56701 0.002671 -0.000000 -0.001618 22.59297 5.09628 7.96217 0.030339 0.010665 -0.018446 15.62267 5.09628 1.39431 -0.030339 0.010665 0.018446 5.86137 3.21053 1.42307 -0.030339 -0.010665 0.018446 12.83167 3.21053 7.99093 0.030339 -0.010665 -0.018446 9.34652 0.00000 4.70700 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.46587 4.15340 4.72138 0.000000 -0.000000 -0.000000 14.22717 4.15340 4.69262 0.000000 -0.000000 -0.000000 19.30365 4.14203 2.29627 0.008650 -0.004772 -0.003579 18.91200 4.14203 7.06021 -0.008650 -0.004772 0.003579 9.15070 4.16478 7.08897 -0.008650 0.004772 0.003579 9.54234 4.16478 2.32503 0.008650 0.004772 -0.003579 20.99946 5.54775 4.83377 0.125766 0.068448 -0.052956 17.21619 5.54775 4.52271 -0.125766 0.068448 0.052956 7.45489 2.75906 4.55147 -0.125766 -0.068448 0.052956 11.23816 2.75906 4.86253 0.125766 -0.068448 -0.052956 16.76699 2.74663 9.26735 -0.275322 -0.053860 -0.027921 21.44865 2.74663 0.08912 0.275322 -0.053860 0.027921 11.68735 5.56018 0.11788 0.275322 0.053860 0.027921 7.00569 5.56018 9.29611 -0.275322 0.053860 -0.027921 3.84699 0.00000 2.61386 0.022191 -0.000000 -0.034875 14.84606 0.00000 6.80013 -0.022191 -0.000000 0.034875 2.09469 0.00000 5.82735 0.020118 -0.000000 -0.017383 16.59835 0.00000 3.58664 -0.020118 -0.000000 0.017383 22.87683 6.50789 1.26387 0.024199 -0.013149 -0.018878 15.33881 6.50789 8.09260 -0.024199 -0.013149 0.018878 5.57751 1.79892 8.12136 -0.024199 0.013149 0.018878 13.11553 1.79892 1.29263 0.024199 0.013149 -0.018878 20.16121 3.80570 8.63229 -0.034339 -0.023332 0.026359 18.05444 3.80570 0.72419 0.034339 -0.023332 -0.026359 8.29314 4.50110 0.75295 0.034339 0.023332 -0.026359 10.39991 4.50110 8.66105 -0.034339 0.023332 0.026359 20.58280 4.51291 3.87455 -0.012703 0.029652 0.084002 17.63284 4.51291 5.48192 0.012703 0.029652 -0.084002 7.87154 3.79390 5.51068 0.012703 -0.029652 -0.084002 10.82150 3.79390 3.90331 -0.012703 -0.029652 0.084002 20.44398 5.27057 6.18187 -0.088293 -0.061522 0.029414 17.77166 5.27057 3.17461 0.088293 -0.061522 -0.029414 8.01036 3.03624 3.20337 0.088293 0.061522 -0.029414 10.68268 3.03624 6.21063 -0.088293 0.061522 0.029414 20.57610 6.90904 4.37829 -0.030487 -0.143758 0.012293 17.63955 6.90904 4.97819 0.030487 -0.143758 -0.012293 7.87825 1.39777 5.00695 0.030487 0.143758 -0.012293 10.81480 1.39777 4.40705 -0.030487 0.143758 0.012293 20.11195 1.40728 9.10898 0.008578 0.175134 0.025693 18.10370 1.40728 0.24750 -0.008578 0.175134 -0.025693 8.34240 6.89953 0.27626 -0.008578 -0.175134 -0.025693 10.35065 6.89953 9.13774 0.008578 -0.175134 0.025693 20.92367 3.04089 1.46582 -0.035326 0.013043 -0.072362 17.29198 3.04089 7.89066 0.035326 0.013043 0.072362 7.53068 5.26591 7.91942 0.035326 -0.013043 0.072362 11.16237 5.26591 1.49458 -0.035326 -0.013043 -0.072362 22.49091 5.58058 4.93595 -0.004764 -0.042686 -0.016070 15.72474 5.58058 4.42053 0.004764 -0.042686 0.016070 5.96344 2.72623 4.44929 0.004764 0.042686 0.016070 12.72961 2.72623 4.96471 -0.004764 0.042686 -0.016070 3.40267 2.70728 0.17011 -0.207853 0.020536 -0.030463 15.29038 2.70728 9.24389 0.207853 0.020536 0.030463 25.05168 5.59953 9.21513 0.207853 -0.020536 0.030463 13.16397 5.59953 0.14135 -0.207853 -0.020536 -0.030463 0.64951 0.00000 2.17409 0.135328 -0.000000 -0.068517 18.04353 0.00000 7.23990 -0.135328 -0.000000 0.068517 9.64540 0.00000 6.79569 -0.084879 -0.000000 -0.236921 9.04764 0.00000 2.61831 0.084879 -0.000000 0.236921 3.59229 2.90019 6.17187 0.101328 0.084813 0.032004 15.10076 2.90019 3.24213 -0.101328 0.084813 -0.032004 24.86206 5.40662 3.21337 -0.101328 -0.084813 -0.032004 13.35359 5.40662 6.14311 0.101328 -0.084813 0.032004 19.87548 5.93249 1.49165 0.011120 0.054853 -0.016328 18.34017 5.93249 7.86482 -0.011120 0.054853 0.016328 8.57887 2.37432 7.89358 -0.011120 -0.054853 0.016328 10.11418 2.37432 1.52041 0.011120 -0.054853 -0.016328 19.32965 2.30257 6.25419 0.084700 -0.114042 -0.010451 18.88600 2.30257 3.10228 -0.084700 -0.114042 0.010451 9.12470 6.00423 3.13104 -0.084700 0.114042 0.010451 9.56835 6.00423 6.28295 0.084700 0.114042 -0.010451 3.54475 3.09542 3.22706 -0.082309 0.022938 -0.032660 15.14829 3.09542 6.18693 0.082309 0.022938 0.032660 24.90959 5.21139 6.15817 0.082309 -0.022938 0.032660 13.30605 5.21139 3.19830 -0.082309 -0.022938 -0.032660 11.98376 0.00000 7.93702 -0.033751 -0.000000 -0.071232 6.70928 0.00000 1.47698 0.033751 -0.000000 0.071232 1.63664 0.00000 2.29028 -0.020656 -0.000000 -0.066487 17.05640 0.00000 7.12372 0.020656 -0.000000 0.066487 0.29427 0.00000 3.08279 0.022028 -0.000000 0.105591 18.39877 0.00000 6.33121 -0.022028 -0.000000 -0.105591 10.56396 0.00000 7.20368 0.174352 -0.000000 0.085879 8.12908 0.00000 2.21031 -0.174352 -0.000000 -0.085879 9.01746 0.00000 7.53610 0.011658 -0.000000 0.105154 9.67559 0.00000 1.87790 -0.011658 -0.000000 -0.105154 4.25376 2.55037 6.84517 -0.041989 0.012370 -0.035654 14.43928 2.55037 2.56883 0.041989 0.012370 0.035654 24.20058 5.75644 2.54007 0.041989 -0.012370 0.035654 14.01506 5.75644 6.81641 -0.041989 -0.012370 -0.035654 3.05053 2.12452 5.91075 -0.073055 -0.092746 -0.019433 15.64251 2.12452 3.50324 0.073055 -0.092746 0.019433 25.40381 6.18229 3.47448 0.073055 0.092746 0.019433 12.81184 6.18229 5.88199 -0.073055 0.092746 -0.019433 20.85333 6.04912 1.35739 -0.012227 -0.007106 0.022273 17.36231 6.04912 7.99908 0.012227 -0.007106 -0.022273 7.60101 2.25769 8.02784 0.012227 0.007106 -0.022273 11.09203 2.25769 1.38615 -0.012227 0.007106 0.022273 19.63379 6.52117 2.23780 0.066536 -0.013872 -0.008484 18.58186 6.52117 7.11868 -0.066536 -0.013872 0.008484 8.82056 1.78564 7.14744 -0.066536 0.013872 0.008484 9.87248 1.78564 2.26656 0.066536 0.013872 -0.008484 20.18986 1.85424 6.10359 -0.046965 0.029276 -0.042467 18.02578 1.85424 3.25289 0.046965 0.029276 0.042467 8.26448 6.45257 3.28165 0.046965 -0.029276 0.042467 10.42856 6.45257 6.13235 -0.046965 -0.029276 -0.042467 18.85628 1.73125 6.89810 0.053306 0.000766 0.011531 19.35936 1.73125 2.45838 -0.053306 0.000766 -0.011531 9.59806 6.57556 2.48714 -0.053306 -0.000766 -0.011531 9.09498 6.57556 6.92686 0.053306 -0.000766 0.011531 3.66921 2.12065 3.15179 0.010771 -0.039901 -0.013672 15.02383 2.12065 6.26221 -0.010771 -0.039901 0.013672 24.78514 6.18616 6.23345 -0.010771 0.039901 0.013672 13.43051 6.18616 3.12303 0.010771 0.039901 -0.013672 22.22544 3.27661 2.67524 0.103019 -0.011202 0.041903 15.99021 3.27661 6.68124 -0.103019 -0.011202 -0.041903 6.22891 5.03020 6.71000 -0.103019 0.011202 -0.041903 12.46414 5.03020 2.70400 0.103019 0.011202 0.041903 12.90819 0.00000 7.58246 0.065899 -0.000000 -0.022553 5.78485 0.00000 1.83154 -0.065899 -0.000000 0.022553 12.02542 0.00000 8.91526 -0.008613 -0.000000 0.082416 6.66762 0.00000 0.49874 0.008613 -0.000000 -0.082416 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7610451514 eV energy without entropy= -688.7610451514 energy(sigma->0) = -688.76104515 d Force = 0.3131669E-02[-0.374E-02, 0.100E-01] d Energy = 0.3708001E-02-0.576E-03 d Force = 0.6082709E+01[ 0.607E+01, 0.609E+01] d Ewald = 0.3828257E+01 0.225E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.6897536E-03 (-0.1679726E-01) number of electron 560.0000060 magnetization augmentation part 35.1296069 magnetization free energy = -0.676748782999E+03 energy without entropy= -0.676748782999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1942172E-03 (-0.3980997E-03) number of electron 560.0000060 magnetization augmentation part 35.1296069 magnetization free energy = -0.676748977216E+03 energy without entropy= -0.676748977216E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3852 2 -35.3852 3 -35.1130 4 -35.1130 5 -35.0906 6 -35.0906 7 -35.0906 8 -35.0906 9 -39.3117 10 -39.5979 11 -39.0910 12 -39.0910 13 -38.9479 14 -38.9479 15 -38.9479 16 -38.9479 17 -95.0244 18 -95.0244 19 -95.0244 20 -95.0244 21 -94.8653 22 -94.8653 23 -94.8653 24 -94.8653 25 -93.8323 26 -93.8323 27 -93.5018 28 -93.5018 29 -93.3275 30 -93.3275 31 -93.3275 32 -93.3275 33 -74.4287 34 -74.4287 35 -74.4287 36 -74.4287 37 -74.5003 38 -74.5003 39 -74.5003 40 -74.5003 41 -74.5646 42 -74.5646 43 -74.5646 44 -74.5646 45 -74.6355 46 -74.6355 47 -74.6355 48 -74.6355 49 -74.5511 50 -74.5511 51 -74.5511 52 -74.5511 53 -74.5438 54 -74.5437 55 -74.5438 56 -74.5437 57 -74.5718 58 -74.5718 59 -74.5718 60 -74.5718 61 -74.1450 62 -74.1450 63 -74.1450 64 -74.1450 65 -76.0413 66 -76.0413 67 -75.6329 68 -75.6329 69 -75.2803 70 -75.2803 71 -75.2803 72 -75.2803 73 -74.8711 74 -74.8711 75 -74.8711 76 -74.8711 77 -75.1753 78 -75.1753 79 -75.1753 80 -75.1753 81 -75.1284 82 -75.1284 83 -75.1284 84 -75.1284 85 -75.2907 86 -75.2907 87 -39.1673 88 -39.1673 89 -39.9108 90 -39.9108 91 -38.4637 92 -38.4637 93 -39.8138 94 -39.8138 95 -38.3742 96 -38.3740 97 -38.3742 98 -38.3740 99 -38.9676 100 -38.9675 101 -38.9676 102 -38.9675 103 -38.1800 104 -38.1801 105 -38.1800 106 -38.1801 107 -38.7514 108 -38.7515 109 -38.7514 110 -38.7515 111 -38.8320 112 -38.8321 113 -38.8320 114 -38.8321 115 -38.8927 116 -38.8928 117 -38.8927 118 -38.8928 119 -38.7071 120 -38.7070 121 -38.7071 122 -38.7070 123 -38.3470 124 -38.3471 125 -38.3470 126 -38.3471 127 -38.7856 128 -38.7856 129 -38.9545 130 -38.9545 E-fermi : -0.3343 XC(G=0): -8.5104 alpha+bet : -7.6730 Fermi energy: -0.3342739419 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -19.0822 2.00000 53 -19.0719 2.00000 54 -19.0608 2.00000 55 -19.0302 2.00000 56 -19.0007 2.00000 57 -19.0004 2.00000 58 -18.9961 2.00000 59 -18.9161 2.00000 60 -18.9035 2.00000 61 -18.8612 2.00000 62 -18.8504 2.00000 63 -13.4425 2.00000 64 -13.4417 2.00000 65 -13.0575 2.00000 66 -13.0540 2.00000 67 -13.0238 2.00000 68 -13.0218 2.00000 69 -12.9294 2.00000 70 -12.9289 2.00000 71 -11.6284 2.00000 72 -11.6284 2.00000 73 -11.6099 2.00000 74 -11.6073 2.00000 75 -11.5776 2.00000 76 -11.5774 2.00000 77 -11.4119 2.00000 78 -11.4111 2.00000 79 -11.3797 2.00000 80 -11.3777 2.00000 81 -11.3704 2.00000 82 -11.3670 2.00000 83 -11.3627 2.00000 84 -11.3507 2.00000 85 -11.3465 2.00000 86 -11.3428 2.00000 87 -11.3225 2.00000 88 -11.3214 2.00000 89 -11.3171 2.00000 90 -11.3122 2.00000 91 -11.3115 2.00000 92 -11.3031 2.00000 93 -11.2943 2.00000 94 -11.2915 2.00000 95 -9.5861 2.00000 96 -9.4014 2.00000 97 -9.3549 2.00000 98 -9.2695 2.00000 99 -9.1684 2.00000 100 -8.9932 2.00000 101 -8.9668 2.00000 102 -8.8467 2.00000 103 -8.5463 2.00000 104 -8.5251 2.00000 105 -8.4641 2.00000 106 -8.4334 2.00000 107 -7.9401 2.00000 108 -7.9050 2.00000 109 -7.8960 2.00000 110 -7.8660 2.00000 111 -7.7761 2.00000 112 -7.7734 2.00000 113 -7.7299 2.00000 114 -7.6985 2.00000 115 -7.6531 2.00000 116 -7.6488 2.00000 117 -7.6470 2.00000 118 -7.6440 2.00000 119 -7.6243 2.00000 120 -7.5418 2.00000 121 -7.5233 2.00000 122 -7.4686 2.00000 123 -7.4541 2.00000 124 -7.3851 2.00000 125 -7.1873 2.00000 126 -7.1031 2.00000 127 -7.0579 2.00000 128 -7.0372 2.00000 129 -6.8783 2.00000 130 -6.8406 2.00000 131 -6.7145 2.00000 132 -6.6998 2.00000 133 -6.6997 2.00000 134 -6.6758 2.00000 135 -6.6636 2.00000 136 -6.5574 2.00000 137 -6.5200 2.00000 138 -6.4554 2.00000 139 -6.3930 2.00000 140 -6.3810 2.00000 141 -6.3508 2.00000 142 -6.3250 2.00000 143 -6.2697 2.00000 144 -6.2620 2.00000 145 -6.1157 2.00000 146 -6.0918 2.00000 147 -5.9209 2.00000 148 -5.8639 2.00000 149 -5.6775 2.00000 150 -5.6759 2.00000 151 -5.5404 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24456 0.00000 3.96812 -0.007466 0.000000 0.001421 5.44631 0.00000 5.44584 0.007466 0.000000 -0.001421 3.00579 0.00000 8.84607 -0.001511 0.000000 0.000994 15.68507 0.00000 0.56790 0.001511 0.000000 -0.000994 22.58973 5.09693 7.96260 0.027628 0.009670 -0.019343 15.62077 5.09693 1.39522 -0.027628 0.009670 0.019343 5.86095 3.21137 1.42329 -0.027628 -0.009670 0.019343 12.82991 3.21137 7.99067 0.027628 -0.009670 -0.019343 9.34543 0.00000 4.70698 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.46553 4.15415 4.72102 0.000000 0.000000 0.000000 14.22534 4.15415 4.69295 0.000000 0.000000 0.000000 19.30073 4.14343 2.29707 0.006165 -0.013062 -0.004599 18.90978 4.14343 7.06076 -0.006165 -0.013062 0.004599 9.14996 4.16487 7.08883 -0.006165 0.013062 0.004599 9.54091 4.16487 2.32513 0.006165 0.013062 -0.004599 20.99665 5.54899 4.83426 0.114156 0.059824 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18.02338 1.85469 3.25281 0.023795 0.015897 0.045830 8.26357 6.45361 3.28088 0.023795 -0.015897 0.045830 10.42730 6.45361 6.13308 -0.023795 -0.015897 -0.045830 18.85263 1.73332 6.89728 0.047536 -0.011947 0.022134 19.35787 1.73332 2.46054 -0.047536 -0.011947 -0.022134 9.59805 6.57497 2.48861 -0.047536 0.011947 -0.022134 9.09282 6.57497 6.92535 0.047536 0.011947 0.022134 3.66849 2.12148 3.15138 0.011305 -0.035155 -0.012184 15.02238 2.12148 6.26258 -0.011305 -0.035155 0.012184 24.78219 6.18682 6.23451 -0.011305 0.035155 0.012184 13.42831 6.18682 3.12331 0.011305 0.035155 -0.012184 22.22230 3.27754 2.67648 0.088548 -0.007051 0.034096 15.98820 3.27754 6.68135 -0.088548 -0.007051 -0.034096 6.22838 5.03076 6.70942 -0.088548 0.007051 -0.034096 12.46249 5.03076 2.70455 0.088548 0.007051 0.034096 12.90667 0.00000 7.58210 0.063099 0.000000 -0.022566 5.78420 0.00000 1.83186 -0.063099 0.000000 0.022566 12.02444 0.00000 8.91534 -0.010456 0.000000 0.071337 6.66643 0.00000 0.49863 0.010456 0.000000 -0.071337 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7616039977 eV energy without entropy= -688.7616039977 energy(sigma->0) = -688.76160400 d Force = 0.4359783E-03[-0.188E-04, 0.891E-03] d Energy = 0.5588463E-03-0.123E-03 d Force =-0.1449188E+01[-0.145E+01,-0.145E+01] d Ewald =-0.9109314E+00-0.538E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7781582E-02 (-0.1021305E+00) number of electron 560.0000067 magnetization augmentation part 35.1355047 magnetization free energy = -0.676756564581E+03 energy without entropy= -0.676756564581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1480467E-02 (-0.2231003E-02) number of electron 560.0000067 magnetization augmentation part 35.1329387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 0.9891 free energy = -0.676758045048E+03 energy without entropy= -0.676758045048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2815863E-03 (-0.6438567E-04) number of electron 560.0000067 magnetization augmentation part 35.1329387 magnetization free energy = -0.676757763462E+03 energy without entropy= -0.676757763462E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3900 2 -35.3900 3 -35.1187 4 -35.1187 5 -35.0941 6 -35.0941 7 -35.0941 8 -35.0941 9 -39.3122 10 -39.6027 11 -39.0918 12 -39.0918 13 -38.9449 14 -38.9449 15 -38.9449 16 -38.9449 17 -95.0240 18 -95.0240 19 -95.0240 20 -95.0240 21 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2.00000 277 -0.6885 2.00000 278 -0.6816 2.00000 279 -0.6242 2.00000 280 -0.6000 2.00000 281 4.3147 0.00000 282 5.2418 0.00000 283 5.5753 0.00000 284 5.9524 0.00000 285 6.0545 0.00000 286 6.2178 0.00000 287 6.2992 0.00000 288 6.3817 0.00000 289 6.4098 0.00000 290 6.4535 0.00000 291 6.8092 0.00000 292 6.8214 0.00000 293 6.8491 0.00000 294 7.0012 0.00000 295 7.0668 0.00000 296 7.0966 0.00000 297 7.1988 0.00000 298 7.2072 0.00000 299 7.3395 0.00000 300 7.3741 0.00000 301 7.4413 0.00000 302 7.4770 0.00000 303 7.5126 0.00000 304 7.5588 0.00000 305 7.6137 0.00000 306 7.6296 0.00000 307 7.6974 0.00000 308 7.7186 0.00000 309 7.7344 0.00000 310 7.7558 0.00000 311 7.8233 0.00000 312 7.8702 0.00000 313 7.8850 0.00000 314 7.9057 0.00000 315 7.9675 0.00000 316 7.9857 0.00000 317 8.0005 0.00000 318 8.0434 0.00000 319 8.0515 0.00000 320 8.0749 0.00000 321 8.0777 0.00000 322 8.0850 0.00000 323 8.1951 0.00000 324 8.1962 0.00000 325 8.2290 0.00000 326 8.2375 0.00000 327 8.3034 0.00000 328 8.3078 0.00000 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0.014521 24.78576 6.18543 6.23181 -0.006560 0.030545 0.014521 13.43173 6.18543 3.12234 0.006560 0.030545 -0.014521 22.22747 3.27530 2.67371 0.069588 -0.005361 0.023667 15.99002 3.27530 6.68044 -0.069588 -0.005361 -0.023667 6.22802 5.02940 6.71014 -0.069588 0.005361 -0.023667 12.46546 5.02940 2.70340 0.069588 0.005361 0.023667 12.90905 0.00000 7.58232 0.050320 0.000000 -0.019008 5.78443 0.00000 1.83123 -0.050320 0.000000 0.019008 12.02508 0.00000 8.91537 -0.010511 0.000000 0.049296 6.66840 0.00000 0.49817 0.010511 0.000000 -0.049296 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7710386054 eV energy without entropy= -688.7710386054 energy(sigma->0) = -688.77103861 d Force = 0.9522949E-02[ 0.836E-02, 0.107E-01] d Energy = 0.9434608E-02 0.883E-04 d Force =-0.9210846E+00[-0.910E+00,-0.932E+00] d Ewald =-0.1022987E+01 0.102E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009435 1 .order -0.009621 -0.010456 -0.008786 (g-gl).g = 0.617E-01 g.g = 0.614E-01 gl.gl = 0.507E-01 g(Force) = 0.601E-01 g(Stress)= 0.131E-02 ortho =-0.193E-02 gamma = 1.21741 trial = 0.17715 opt step = 0.70860 (harmonic = 1.10866) maximal distance =0.01708616 next E = -688.794324 (d E = -0.03272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4782266E-02 (-0.9090044E+00) number of electron 560.0000087 magnetization augmentation part 35.1361590 magnetization free energy = -0.676762827314E+03 energy without entropy= -0.676762827314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1085810E-01 (-0.1892159E-01) number of electron 560.0000087 magnetization augmentation part 35.1285342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 free energy = -0.676773685415E+03 energy without entropy= -0.676773685415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2961695E-02 (-0.7013813E-03) number of electron 560.0000087 magnetization augmentation part 35.1279472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 1.0249 1.8594 free energy = -0.676770723720E+03 energy without entropy= -0.676770723720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1043377E-02 (-0.3393321E-03) number of electron 560.0000087 magnetization augmentation part 35.1288447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 2.2548 0.9350 0.9350 free energy = -0.676769680343E+03 energy without entropy= -0.676769680343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.6157190E-04 (-0.4736894E-04) number of electron 560.0000087 magnetization augmentation part 35.1288447 magnetization free energy = -0.676769618771E+03 energy without entropy= -0.676769618771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4030 2 -35.4030 3 -35.1370 4 -35.1370 5 -35.1021 6 -35.1021 7 -35.1021 8 -35.1021 9 -39.2987 10 -39.6141 11 -39.0951 12 -39.0951 13 -38.9244 14 -38.9244 15 -38.9244 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15.02790 2.11263 6.25830 0.005099 -0.029867 0.021350 24.79646 6.18128 6.22372 0.005099 0.029867 0.021350 13.44199 6.18128 3.11940 -0.005099 0.029867 -0.021350 22.24295 3.26859 2.66539 0.015053 0.000130 -0.004987 15.99550 3.26859 6.67773 -0.015053 0.000130 0.004987 6.22694 5.02531 6.71232 -0.015053 -0.000130 0.004987 12.47439 5.02531 2.69997 0.015053 -0.000130 -0.004987 12.91620 0.00000 7.58296 0.011314 0.000000 -0.007419 5.78512 0.00000 1.82932 -0.011314 0.000000 0.007419 12.02700 0.00000 8.91548 -0.009421 0.000000 -0.021166 6.67433 0.00000 0.49681 0.009421 0.000000 0.021166 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7848191585 eV energy without entropy= -688.7848191585 energy(sigma->0) = -688.78481916 d Force = 0.1526456E-01[ 0.544E-02, 0.251E-01] d Energy = 0.1378055E-01 0.148E-02 d Force =-0.2648608E+01[-0.255E+01,-0.275E+01] d Ewald =-0.2934266E+01 0.286E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1812544E-02 (-0.2237481E+00) number of electron 560.0000093 magnetization augmentation part 35.1348828 magnetization free energy = -0.676771492887E+03 energy without entropy= -0.676771492887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4050695E-02 (-0.5475136E-02) number of electron 560.0000093 magnetization augmentation part 35.1423445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 1.1800 free energy = -0.676775543582E+03 energy without entropy= -0.676775543582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.5886729E-03 (-0.1615904E-03) number of electron 560.0000093 magnetization augmentation part 35.1423445 magnetization free energy = -0.676774954909E+03 energy without entropy= -0.676774954909E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4001 2 -35.4001 3 -35.1361 4 -35.1361 5 -35.1004 6 -35.1004 7 -35.1004 8 -35.1004 9 -39.2868 10 -39.6173 11 -39.0896 12 -39.0896 13 -38.9254 14 -38.9254 15 -38.9254 16 -38.9254 17 -95.0048 18 -95.0048 19 -95.0048 20 -95.0048 21 -94.8534 22 -94.8534 23 -94.8534 24 -94.8534 25 -93.8678 26 -93.8678 27 -93.5267 28 -93.5267 29 -93.3292 30 -93.3292 31 -93.3292 32 -93.3292 33 -74.4003 34 -74.4003 35 -74.4003 36 -74.4003 37 -74.4587 38 -74.4587 39 -74.4587 40 -74.4587 41 -74.5244 42 -74.5244 43 -74.5244 44 -74.5244 45 -74.6330 46 -74.6330 47 -74.6330 48 -74.6330 49 -74.5387 50 -74.5386 51 -74.5387 52 -74.5386 53 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-.142E-09 -.242E-09 0.232E-09 -.140E-12 0.293E-13 -.853E-13 0.311E-13 0.124E-13 -.533E-14 -.499E-11 -.258E-11 0.141E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25551 0.00000 3.96125 -0.020192 -0.000000 0.000424 5.44393 0.00000 5.44968 0.020192 0.000000 -0.000424 3.00039 0.00000 8.85377 -0.008742 0.000000 -0.005077 15.69905 0.00000 0.55716 0.008742 -0.000000 0.005077 22.60852 5.08880 7.95331 0.008380 0.007920 -0.024557 15.62777 5.08880 1.38509 -0.008380 0.007920 0.024557 5.85934 3.20045 1.42136 -0.008380 -0.007920 0.024557 12.84009 3.20045 7.98958 0.008380 -0.007920 -0.024557 9.34972 0.00000 4.70547 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.46550 4.14462 4.72360 -0.000000 0.000000 0.000000 14.23393 4.14462 4.68733 -0.000000 0.000000 0.000000 19.31811 4.12678 2.28648 0.029476 0.073628 0.000318 18.91817 4.12678 7.05191 -0.029476 0.073628 -0.000318 9.14974 4.16246 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8.80363 1.77815 7.13985 -0.042199 0.008131 -0.021554 9.89580 1.77815 2.27108 0.042199 0.008131 0.021554 20.19885 1.85040 6.08378 0.024345 -0.018962 -0.042434 18.03743 1.85040 3.25461 -0.024345 -0.018962 0.042434 8.26901 6.43884 3.29088 -0.024345 0.018962 0.042434 10.43043 6.43884 6.12005 0.024345 0.018962 -0.042434 18.88162 1.70961 6.90423 0.066400 0.005358 0.013503 19.35466 1.70961 2.43416 -0.066400 0.005358 -0.013503 9.58624 6.57963 2.47043 -0.066400 -0.005358 -0.013503 9.11320 6.57963 6.94050 0.066400 -0.005358 0.013503 3.67388 2.10948 3.15411 -0.010787 -0.002750 -0.020730 15.02555 2.10948 6.25682 0.010787 -0.002750 0.020730 24.79398 6.17976 6.22055 0.010787 0.002750 0.020730 13.44231 6.17976 3.11784 -0.010787 0.002750 -0.020730 22.24314 3.26578 2.66220 -0.010505 0.006373 -0.018574 15.99315 3.26578 6.67619 0.010505 0.006373 0.018574 6.22472 5.02346 6.71246 0.010505 -0.006373 0.018574 12.47471 5.02346 2.69847 -0.010505 -0.006373 -0.018574 12.91577 0.00000 7.58238 0.000588 0.000000 -0.000568 5.78366 0.00000 1.82855 -0.000588 -0.000000 0.000568 12.02448 0.00000 8.91428 -0.005093 0.000000 -0.012089 6.67496 0.00000 0.49665 0.005093 0.000000 0.012089 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7966383440 eV energy without entropy= -688.7966383440 energy(sigma->0) = -688.79663834 d Force = 0.1192895E-01[ 0.740E-02, 0.165E-01] d Energy = 0.1181919E-01 0.110E-03 d Force =-0.9294123E+01[-0.931E+01,-0.928E+01] d Ewald =-0.6527157E+01-0.277E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011819 1 .order -0.011990 -0.016383 -0.007597 (g-gl).g = 0.458E-01 g.g = 0.539E-01 gl.gl = 0.614E-01 g(Force) = 0.504E-01 g(Stress)= 0.345E-02 ortho = 0.524E-02 gamma = 0.74694 trial = 0.28344 opt step = 0.52848 (harmonic = 0.52848) maximal distance =0.01096360 next E = -688.800093 (d E = -0.01527) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6047717E-02 (-0.1639633E+00) number of electron 560.0000097 magnetization augmentation part 35.1546463 magnetization free energy = -0.676769495865E+03 energy without entropy= -0.676769495865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2634666E-02 (-0.3809711E-02) number of electron 560.0000097 magnetization augmentation part 35.1591821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 1.2630 free energy = -0.676772130530E+03 energy without entropy= -0.676772130530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4089214E-03 (-0.1397915E-03) number of electron 560.0000097 magnetization augmentation part 35.1591821 magnetization free energy = -0.676771721609E+03 energy without entropy= -0.676771721609E+03 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25511 0.00000 3.95976 -0.023910 -0.000000 -0.000392 5.44269 0.00000 5.45000 0.023910 -0.000000 0.000392 2.99884 0.00000 8.85448 -0.010279 -0.000000 -0.005571 15.69896 0.00000 0.55528 0.010279 -0.000000 0.005571 22.60819 5.08709 7.95084 0.009139 0.007327 -0.020809 15.62623 5.08709 1.38346 -0.009139 0.007327 0.020809 5.85792 3.19812 1.42119 -0.009139 -0.007327 0.020809 12.83988 3.19812 7.98857 0.009139 -0.007327 -0.020809 9.34890 0.00000 4.70488 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.46475 4.14261 4.72375 -0.000000 -0.000000 -0.000000 14.23305 4.14261 4.68602 -0.000000 -0.000000 -0.000000 19.31821 4.12400 2.28452 0.035736 0.074432 -0.002551 18.91620 4.12400 7.04979 -0.035736 0.074432 0.002551 9.14790 4.16121 7.08752 -0.035736 -0.074432 0.002551 9.54990 4.16121 2.32225 0.035736 -0.074432 -0.002551 21.01373 5.53099 4.82646 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-0.000000 -0.004784 6.67550 0.00000 0.49652 0.000872 -0.000000 0.004784 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7990023643 eV energy without entropy= -688.7990023643 energy(sigma->0) = -688.79900236 d Force = 0.2828132E-02[-0.742E-03, 0.640E-02] d Energy = 0.2364020E-02 0.464E-03 d Force =-0.8056316E+01[-0.807E+01,-0.805E+01] d Ewald =-0.5656228E+01-0.240E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2830780E-02 (-0.2272167E+00) number of electron 560.0000101 magnetization augmentation part 35.1664022 magnetization free energy = -0.676774961311E+03 energy without entropy= -0.676774961311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3550370E-02 (-0.5098443E-02) number of electron 560.0000101 magnetization augmentation part 35.1662218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 0.9943 free energy = -0.676778511681E+03 energy without entropy= -0.676778511681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5227677E-03 (-0.1549515E-03) number of electron 560.0000101 magnetization augmentation part 35.1662218 magnetization free energy = -0.676777988913E+03 energy without entropy= -0.676777988913E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3979 2 -35.3979 3 -35.1347 4 -35.1347 5 -35.1001 6 -35.1001 7 -35.1001 8 -35.1001 9 -39.2737 10 -39.6283 11 -39.0811 12 -39.0811 13 -38.9351 14 -38.9351 15 -38.9351 16 -38.9351 17 -95.0043 18 -95.0043 19 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-38.9440 103 -38.1719 104 -38.1719 105 -38.1719 106 -38.1719 107 -38.7380 108 -38.7380 109 -38.7380 110 -38.7380 111 -38.9004 112 -38.9004 113 -38.9004 114 -38.9004 115 -38.9485 116 -38.9484 117 -38.9485 118 -38.9484 119 -38.7119 120 -38.7118 121 -38.7119 122 -38.7118 123 -38.3740 124 -38.3742 125 -38.3740 126 -38.3742 127 -38.7873 128 -38.7873 129 -38.9505 130 -38.9505 E-fermi : -0.3061 XC(G=0): -8.5111 alpha+bet : -7.6771 Fermi energy: -0.3061428429 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1183 2.00000 2 -28.1183 2.00000 3 -27.8691 2.00000 4 -27.8690 2.00000 5 -27.8296 2.00000 6 -27.8295 2.00000 7 -27.8225 2.00000 8 -27.8225 2.00000 9 -23.4508 2.00000 10 -23.4409 2.00000 11 -23.3853 2.00000 12 -23.3822 2.00000 13 -23.2901 2.00000 14 -23.2832 2.00000 15 -23.2290 2.00000 16 -23.2235 2.00000 17 -20.7884 2.00000 18 -20.7800 2.00000 19 -20.4313 2.00000 20 -20.4162 2.00000 21 -19.9891 2.00000 22 -19.9872 2.00000 23 -19.9844 2.00000 24 -19.9711 2.00000 25 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-.288E+01 -.465E-03 0.491E-08 0.245E-02 0.672E+01 0.152E-05 -.803E+02 -.668E+01 0.103E-11 0.885E+02 -.399E-01 0.424E-21 -.816E+01 -.249E-02 -.892E-07 0.168E-02 -.672E+01 -.152E-05 0.803E+02 0.668E+01 -.342E-12 -.885E+02 0.399E-01 -.424E-21 0.816E+01 0.249E-02 0.892E-07 -.168E-02 ----------------------------------------------------------------------------------------------- -.189E-09 -.111E-09 -.193E-09 0.409E-13 -.562E-12 -.412E-12 0.258E-13 -.160E-13 0.107E-13 -.240E-11 -.328E-10 0.110E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25408 0.00000 3.95839 -0.025239 -0.000000 0.000111 5.44135 0.00000 5.45136 0.025239 -0.000000 -0.000111 2.99655 0.00000 8.85695 -0.011207 -0.000000 -0.006675 15.69889 0.00000 0.55280 0.011207 -0.000000 0.006675 22.60758 5.08554 7.94854 0.005259 0.003900 -0.018171 15.62404 5.08554 1.38169 -0.005259 0.003900 0.018171 5.85595 3.19542 1.42145 -0.005259 -0.003900 0.018171 12.83948 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2.10389 6.25515 0.013067 0.011543 0.018851 24.78910 6.17707 6.21539 0.013067 -0.011543 0.018851 13.44253 6.17707 3.11484 -0.013067 -0.011543 -0.018851 22.24281 3.26081 2.65562 0.004197 0.005059 -0.009088 15.98881 3.26081 6.67461 -0.004197 0.005059 0.009088 6.22072 5.02016 6.71437 -0.004197 -0.005059 0.009088 12.47471 5.02016 2.69538 0.004197 -0.005059 -0.009088 12.91455 0.00000 7.58253 -0.000061 -0.000000 0.010883 5.78089 0.00000 1.82722 0.000061 -0.000000 -0.010883 12.01932 0.00000 8.91337 0.008029 -0.000000 0.004069 6.67612 0.00000 0.49638 -0.008029 -0.000000 -0.004069 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8086237679 eV energy without entropy= -688.8086237679 energy(sigma->0) = -688.80862377 d Force = 0.9799263E-02[ 0.846E-02, 0.111E-01] d Energy = 0.9621404E-02 0.178E-03 d Force =-0.1914515E+01[-0.190E+01,-0.193E+01] d Ewald =-0.1138418E+01-0.776E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009621 1 .order -0.010234 -0.011528 -0.008940 (g-gl).g = 0.523E-01 g.g = 0.400E-01 gl.gl = 0.539E-01 g(Force) = 0.386E-01 g(Stress)= 0.131E-02 ortho =-0.310E-02 gamma = 0.97005 trial = 0.31198 opt step = 1.24792 (harmonic = 1.38933) maximal distance =0.02802306 next E = -688.824672 (d E = -0.02567) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2773339E-01 (-0.2050460E+01) number of electron 560.0000104 magnetization augmentation part 35.1756533 magnetization free energy = -0.676750778295E+03 energy without entropy= -0.676750778295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3222911E-01 (-0.4620598E-01) number of electron 560.0000104 magnetization augmentation part 35.1800408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9859 0.9859 free energy = -0.676783007403E+03 energy without entropy= -0.676783007403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4727069E-02 (-0.1522252E-02) number of electron 560.0000104 magnetization augmentation part 35.1848981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 1.0061 1.8082 free energy = -0.676778280334E+03 energy without entropy= -0.676778280334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1440463E-02 (-0.8680938E-03) number of electron 560.0000104 magnetization augmentation part 35.1864305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 2.2762 0.9646 0.9646 free energy = -0.676776839871E+03 energy without entropy= -0.676776839871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.9687874E-04 (-0.1053103E-03) number of electron 560.0000104 magnetization augmentation part 35.1864305 magnetization free energy = -0.676776742993E+03 energy without entropy= -0.676776742993E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4012 2 -35.4012 3 -35.1341 4 -35.1341 5 -35.0874 6 -35.0874 7 -35.0874 8 -35.0874 9 -39.2860 10 -39.6682 11 -39.0707 12 -39.0707 13 -38.9463 14 -38.9463 15 -38.9463 16 -38.9463 17 -95.0171 18 -95.0171 19 -95.0171 20 -95.0171 21 -94.8236 22 -94.8236 23 -94.8236 24 -94.8236 25 -93.8879 26 -93.8879 27 -93.5278 28 -93.5278 29 -93.3101 30 -93.3101 31 -93.3101 32 -93.3101 33 -74.3813 34 -74.3813 35 -74.3813 36 -74.3813 37 -74.4818 38 -74.4818 39 -74.4818 40 -74.4818 41 -74.5472 42 -74.5472 43 -74.5472 44 -74.5472 45 -74.6339 46 -74.6338 47 -74.6339 48 -74.6338 49 -74.5447 50 -74.5447 51 -74.5447 52 -74.5447 53 -74.5329 54 -74.5329 55 -74.5329 56 -74.5329 57 -74.5849 58 -74.5849 59 -74.5849 60 -74.5849 61 -74.1176 62 -74.1176 63 -74.1176 64 -74.1176 65 -76.0471 66 -76.0471 67 -75.5522 68 -75.5522 69 -75.2863 70 -75.2863 71 -75.2863 72 -75.2863 73 -74.8528 74 -74.8528 75 -74.8528 76 -74.8528 77 -75.1936 78 -75.1936 79 -75.1936 80 -75.1936 81 -75.1290 82 -75.1290 83 -75.1290 84 -75.1290 85 -75.2969 86 -75.2969 87 -39.1808 88 -39.1808 89 -39.8956 90 -39.8956 91 -38.4066 92 -38.4066 93 -39.7367 94 -39.7367 95 -38.4141 96 -38.4141 97 -38.4141 98 -38.4141 99 -38.9831 100 -38.9830 101 -38.9831 102 -38.9830 103 -38.1726 104 -38.1727 105 -38.1726 106 -38.1727 107 -38.7477 108 -38.7476 109 -38.7477 110 -38.7476 111 -38.8835 112 -38.8836 113 -38.8835 114 -38.8836 115 -38.9603 116 -38.9602 117 -38.9603 118 -38.9602 119 -38.7082 120 -38.7081 121 -38.7082 122 -38.7081 123 -38.3481 124 -38.3482 125 -38.3481 126 -38.3482 127 -38.7818 128 -38.7818 129 -38.9539 130 -38.9539 E-fermi : -0.2810 XC(G=0): -8.5119 alpha+bet : -7.6800 Fermi energy: -0.2810096418 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1209 2.00000 2 -28.1209 2.00000 3 -27.8679 2.00000 4 -27.8678 2.00000 5 -27.8167 2.00000 6 -27.8166 2.00000 7 -27.8097 2.00000 8 -27.8097 2.00000 9 -23.4576 2.00000 10 -23.4477 2.00000 11 -23.3916 2.00000 12 -23.3885 2.00000 13 -23.3204 2.00000 14 -23.3136 2.00000 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0.014268 0.050474 21.45832 2.74965 0.05058 0.261450 0.014268 -0.050474 11.69087 5.51856 0.09643 0.261450 -0.014268 -0.050474 6.99747 5.51856 9.31328 -0.261450 -0.014268 0.050474 3.85126 0.00000 2.59421 0.014461 0.000000 -0.005907 14.83708 0.00000 6.81550 -0.014461 0.000000 0.005907 2.10570 0.00000 5.83391 0.003631 0.000000 -0.037305 16.58264 0.00000 3.57580 -0.003631 0.000000 0.037305 22.89504 6.46793 1.22852 0.045865 0.001191 -0.033806 15.32821 6.46793 8.08950 -0.045865 0.001191 0.033806 5.56075 1.80028 8.13534 -0.045865 -0.001191 0.033806 13.12759 1.80028 1.27437 0.045865 -0.001191 -0.033806 20.15568 3.79748 8.61987 -0.107068 0.225180 -0.184997 18.06757 3.79748 0.69814 0.107068 0.225180 0.184997 8.30012 4.47073 0.74399 0.107068 -0.225180 0.184997 10.38822 4.47073 8.66572 -0.107068 -0.225180 -0.184997 20.58931 4.47365 3.86666 -0.005677 -0.092534 -0.046197 17.63393 4.47365 5.45135 0.005677 -0.092534 0.046197 7.86648 3.79456 5.49720 0.005677 0.092534 0.046197 10.82186 3.79456 3.91251 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2.71469 4.44735 0.091137 0.043491 -0.034121 12.73118 2.71469 4.96236 -0.091137 0.043491 0.034121 3.39505 2.70338 0.16042 0.056335 0.031422 0.031398 15.29329 2.70338 9.24929 -0.056335 0.031422 -0.031398 25.06074 5.56483 9.20344 -0.056335 -0.031422 -0.031398 13.16251 5.56483 0.11457 0.056335 -0.031422 0.031398 0.66213 0.00000 2.18504 0.101650 0.000000 -0.073469 18.02621 0.00000 7.22467 -0.101650 0.000000 0.073469 9.66137 0.00000 6.78495 -0.144535 0.000000 -0.150843 9.02697 0.00000 2.62476 0.144535 0.000000 0.150843 3.58214 2.88940 6.17414 0.023761 0.142311 -0.015366 15.10620 2.88940 3.23556 -0.023761 0.142311 0.015366 24.87365 5.37881 3.18972 -0.023761 -0.142311 0.015366 13.34960 5.37881 6.12830 0.023761 -0.142311 -0.015366 19.89520 5.92020 1.47166 -0.038361 -0.003913 0.014207 18.32804 5.92020 7.84636 0.038361 -0.003913 -0.014207 8.56059 2.34801 7.89221 0.038361 0.003913 -0.014207 10.12775 2.34801 1.51750 -0.038361 0.003913 0.014207 19.33079 2.26126 6.25517 0.031208 0.205862 -0.157265 18.89245 2.26126 3.06285 -0.031208 0.205862 0.157265 9.12500 6.00695 3.10870 -0.031208 -0.205862 0.157265 9.56334 6.00695 6.30101 0.031208 -0.205862 -0.157265 3.54603 3.06983 3.23356 -0.137033 0.043764 -0.072889 15.14231 3.06983 6.17614 0.137033 0.043764 0.072889 24.90976 5.19838 6.13030 0.137033 -0.043764 0.072889 13.31348 5.19838 3.18772 -0.137033 -0.043764 -0.072889 11.98406 0.00000 7.93378 -0.012144 0.000000 -0.006589 6.70428 0.00000 1.47593 0.012144 0.000000 0.006589 1.65218 0.00000 2.26669 0.000071 0.000000 -0.056254 17.03616 0.00000 7.14302 -0.000071 0.000000 0.056254 0.34334 0.00000 3.10881 0.067720 0.000000 0.050883 18.34500 0.00000 6.30090 -0.067720 0.000000 -0.050883 10.57755 0.00000 7.19790 0.224110 0.000000 0.002699 8.11079 0.00000 2.21180 -0.224110 0.000000 -0.002699 9.04620 0.00000 7.53674 -0.016991 0.000000 0.068513 9.64214 0.00000 1.87297 0.016991 0.000000 -0.068513 4.23110 2.54140 6.85492 0.048680 -0.036043 0.039539 14.45724 2.54140 2.55479 -0.048680 -0.036043 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8173342687 eV energy without entropy= -688.8173342687 energy(sigma->0) = -688.81733427 d Force = 0.1082267E-01[-0.373E-02, 0.254E-01] d Energy = 0.8710501E-02 0.211E-02 d Force =-0.5524546E+01[-0.535E+01,-0.570E+01] d Ewald =-0.3125563E+01-0.240E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.4909386E-02 (-0.5290204E-01) number of electron 560.0000105 magnetization augmentation part 35.1829145 magnetization free energy = -0.676781749257E+03 energy without entropy= -0.676781749257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1026484E-02 (-0.1265772E-02) number of electron 560.0000105 magnetization augmentation part 35.1798401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 1.0077 free energy = -0.676782775741E+03 energy without entropy= -0.676782775741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1144968E-03 (-0.2523074E-04) number of electron 560.0000105 magnetization augmentation part 35.1798401 magnetization free energy = -0.676782661245E+03 energy without entropy= -0.676782661245E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4031 2 -35.4031 3 -35.1350 4 -35.1350 5 -35.0861 6 -35.0861 7 -35.0861 8 -35.0861 9 -39.2891 10 -39.6705 11 -39.0714 12 -39.0714 13 -38.9467 14 -38.9467 15 -38.9467 16 -38.9467 17 -95.0184 18 -95.0184 19 -95.0184 20 -95.0184 21 -94.8271 22 -94.8271 23 -94.8271 24 -94.8271 25 -93.8917 26 -93.8917 27 -93.5301 28 -93.5301 29 -93.3093 30 -93.3093 31 -93.3093 32 -93.3093 33 -74.3810 34 -74.3810 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1.65352 0.00000 2.26486 -0.004160 -0.000000 -0.052970 17.03399 0.00000 7.14538 0.004160 0.000000 0.052970 0.34671 0.00000 3.11077 0.075578 0.000000 0.038194 18.34080 0.00000 6.29947 -0.075578 0.000000 -0.038194 10.57844 0.00000 7.19766 0.222767 0.000000 -0.000679 8.10908 0.00000 2.21258 -0.222767 0.000000 0.000679 9.04800 0.00000 7.53741 -0.023053 0.000000 0.073510 9.63951 0.00000 1.87284 0.023053 -0.000000 -0.073510 4.22971 2.54096 6.85603 0.045587 -0.031496 0.034701 14.45780 2.54096 2.55422 -0.045587 -0.031496 -0.034701 24.22531 5.72575 2.50739 -0.045587 0.031496 -0.034701 13.99722 5.72575 6.80920 0.045587 0.031496 0.034701 3.02487 2.12106 5.92384 -0.061251 -0.119448 -0.033991 15.66264 2.12106 3.48640 0.061251 -0.119448 0.033991 25.43015 6.14566 3.43958 0.061251 0.119448 0.033991 12.79238 6.14566 5.87702 -0.061251 0.119448 -0.033991 20.87041 6.02603 1.31964 0.065567 -0.037927 -0.019966 17.35212 6.02603 7.99695 -0.065567 -0.037927 0.019966 7.58461 2.24069 8.04377 -0.065567 0.037927 0.019966 11.10290 2.24069 1.36647 0.065567 0.037927 -0.019966 19.69044 6.49770 2.23445 0.008391 0.000475 0.045080 18.53209 6.49770 7.08215 -0.008391 0.000475 -0.045080 8.76458 1.76902 7.12897 -0.008391 -0.000475 -0.045080 9.92293 1.76902 2.28127 0.008391 -0.000475 0.045080 20.19231 1.84290 6.05268 0.030603 -0.054670 -0.022488 18.03022 1.84290 3.26391 -0.030603 -0.054670 0.022488 8.26271 6.42382 3.31074 -0.030603 0.054670 0.022488 10.42480 6.42382 6.09951 0.030603 0.054670 -0.022488 18.90446 1.67953 6.91795 0.016200 -0.099864 0.121559 19.31807 1.67953 2.39865 -0.016200 -0.099864 -0.121559 9.55056 6.58719 2.44547 -0.016200 0.099864 -0.121559 9.13695 6.58719 6.96477 0.016200 0.099864 0.121559 3.67504 2.09395 3.15604 -0.006358 -0.010625 -0.014377 15.01247 2.09395 6.25420 0.006358 -0.010625 0.014377 24.77998 6.17276 6.20737 0.006358 0.010625 0.014377 13.44255 6.17276 3.10922 -0.006358 0.010625 -0.014377 22.24175 3.25213 2.64259 0.112282 -0.017172 0.053983 15.98077 3.25213 6.67401 -0.112282 -0.017172 -0.053983 6.21327 5.01459 6.72083 -0.112282 0.017172 -0.053983 12.47425 5.01459 2.68941 0.112282 0.017172 0.053983 12.91188 0.00000 7.58533 0.026404 -0.000000 0.030462 5.77563 0.00000 1.82491 -0.026404 0.000000 -0.030462 12.00919 0.00000 8.91436 0.037065 0.000000 0.021797 6.67832 0.00000 0.49588 -0.037065 -0.000000 -0.021797 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8231262634 eV energy without entropy= -688.8231262634 energy(sigma->0) = -688.82312626 d Force = 0.5839336E-02[ 0.567E-02, 0.601E-02] d Energy = 0.5791995E-02 0.473E-04 d Force = 0.2351037E+01[ 0.236E+01, 0.235E+01] d Ewald = 0.1701217E+01 0.650E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005792 1 .order -0.005752 -0.005900 -0.005603 (g-gl).g = 0.124E+00 g.g = 0.140E+00 gl.gl = 0.400E-01 g(Force) = 0.131E+00 g(Stress)= 0.891E-02 ortho =-0.757E-02 gamma = 3.09437 trial = 0.05043 opt step = 0.20174 (harmonic = 0.99910) maximal distance =0.01467702 next E = -688.875779 (d E = -0.05844) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7085556E-02 (-0.4702143E+00) number of electron 560.0000105 magnetization augmentation part 35.1758927 magnetization free energy = -0.676789861297E+03 energy without entropy= -0.676789861297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7796515E-02 (-0.1069953E-01) number of electron 560.0000105 magnetization augmentation part 35.1689844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9749 0.9749 free energy = -0.676797657812E+03 energy without entropy= -0.676797657812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.9479025E-03 (-0.3241260E-03) number of electron 560.0000105 magnetization augmentation part 35.1689844 magnetization free energy = -0.676796709910E+03 energy without entropy= -0.676796709910E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4092 2 -35.4092 3 -35.1411 4 -35.1411 5 -35.0879 6 -35.0879 7 -35.0879 8 -35.0879 9 -39.2937 10 -39.6758 11 -39.0740 12 -39.0740 13 -38.9447 14 -38.9447 15 -38.9447 16 -38.9447 17 -95.0230 18 -95.0230 19 -95.0230 20 -95.0230 21 -94.8306 22 -94.8306 23 -94.8306 24 -94.8306 25 -93.9049 26 -93.9049 27 -93.5358 28 -93.5358 29 -93.3111 30 -93.3111 31 -93.3111 32 -93.3111 33 -74.3766 34 -74.3766 35 -74.3766 36 -74.3766 37 -74.4920 38 -74.4920 39 -74.4920 40 -74.4920 41 -74.5504 42 -74.5504 43 -74.5504 44 -74.5504 45 -74.6314 46 -74.6314 47 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0.00000 293 6.8578 0.00000 294 7.0063 0.00000 295 7.0763 0.00000 296 7.1209 0.00000 297 7.2092 0.00000 298 7.2247 0.00000 299 7.3750 0.00000 300 7.3878 0.00000 301 7.4769 0.00000 302 7.4824 0.00000 303 7.4963 0.00000 304 7.5914 0.00000 305 7.6329 0.00000 306 7.6420 0.00000 307 7.6916 0.00000 308 7.7423 0.00000 309 7.7517 0.00000 310 7.7718 0.00000 311 7.8349 0.00000 312 7.8793 0.00000 313 7.8873 0.00000 314 7.9382 0.00000 315 7.9657 0.00000 316 8.0323 0.00000 317 8.0503 0.00000 318 8.0583 0.00000 319 8.0826 0.00000 320 8.0841 0.00000 321 8.0856 0.00000 322 8.0968 0.00000 323 8.1968 0.00000 324 8.2287 0.00000 325 8.2613 0.00000 326 8.2718 0.00000 327 8.2766 0.00000 328 8.3268 0.00000 329 8.3299 0.00000 330 8.4744 0.00000 331 8.5130 0.00000 332 8.5380 0.00000 333 8.5474 0.00000 334 8.5622 0.00000 335 8.6163 0.00000 336 8.6343 0.00000 337 8.6815 0.00000 338 8.6819 0.00000 339 8.7300 0.00000 340 8.7350 0.00000 341 8.7549 0.00000 342 8.7894 0.00000 343 8.7917 0.00000 344 8.8264 0.00000 345 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1700596E-01 (-0.1875006E+01) number of electron 560.0000102 magnetization augmentation part 35.1602085 magnetization free energy = -0.676780651853E+03 energy without entropy= -0.676780651853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3031049E-01 (-0.4227441E-01) number of electron 560.0000102 magnetization augmentation part 35.1472561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.676810962341E+03 energy without entropy= -0.676810962341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3898601E-02 (-0.1382223E-02) number of electron 560.0000102 magnetization augmentation part 35.1424254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 0.9816 1.8416 free energy = -0.676807063740E+03 energy without entropy= -0.676807063740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1251216E-02 (-0.7851222E-03) number of electron 560.0000102 magnetization augmentation part 35.1424462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 2.2923 0.9592 0.9592 free energy = -0.676805812524E+03 energy without entropy= -0.676805812524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1002485E-03 (-0.9737548E-04) number of electron 560.0000102 magnetization augmentation part 35.1424462 magnetization free energy = -0.676805712276E+03 energy without entropy= -0.676805712276E+03 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24752 0.00000 3.94994 -0.038262 0.000000 -0.000151 5.43252 0.00000 5.46511 0.038262 0.000000 0.000151 2.97875 0.00000 8.88098 -0.026272 0.000000 -0.017703 15.70130 0.00000 0.53407 0.026272 0.000000 0.017703 22.60686 5.07691 7.93478 -0.018755 -0.008473 -0.006653 15.60923 5.07691 1.36904 0.018755 -0.008473 0.006653 5.84121 3.17633 1.42466 0.018755 0.008473 0.006653 12.83884 3.17633 7.99040 -0.018755 0.008473 -0.006653 9.34002 0.00000 4.70753 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45601 4.12662 4.73534 -0.000000 0.000000 -0.000000 14.22403 4.12662 4.67972 -0.000000 0.000000 -0.000000 19.32561 4.11006 2.26373 -0.047832 -0.045758 -0.035132 18.89048 4.11006 7.04009 0.047832 -0.045758 0.035132 9.12245 4.14318 7.09571 0.047832 0.045758 0.035132 9.55759 4.14318 2.31935 -0.047832 0.045758 -0.035132 21.00122 5.48971 4.81668 -0.084443 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-0.061443 0.000000 -0.001995 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8447556440 eV energy without entropy= -688.8447556440 energy(sigma->0) = -688.84475564 d Force = 0.1120035E-01[-0.108E-03, 0.225E-01] d Energy = 0.7994642E-02 0.321E-02 d Force = 0.1453874E+02[ 0.147E+02, 0.143E+02] d Ewald = 0.1073515E+02 0.380E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.6728839E-02 (-0.1392076E+00) number of electron 560.0000102 magnetization augmentation part 35.1408723 magnetization free energy = -0.676812541363E+03 energy without entropy= -0.676812541363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2981529E-02 (-0.3582516E-02) number of electron 560.0000102 magnetization augmentation part 35.1403543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 1.0121 free energy = -0.676815522892E+03 energy without entropy= -0.676815522892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2760573E-03 (-0.7306840E-04) number of electron 560.0000102 magnetization augmentation part 35.1403543 magnetization free energy = -0.676815246835E+03 energy without entropy= -0.676815246835E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4271 2 -35.4271 3 -35.1606 4 -35.1606 5 -35.0916 6 -35.0916 7 -35.0916 8 -35.0916 9 -39.2911 10 -39.6792 11 -39.0779 12 -39.0779 13 -38.9373 14 -38.9373 15 -38.9373 16 -38.9373 17 -95.0291 18 -95.0291 19 -95.0291 20 -95.0291 21 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-.285E+01 0.268E-03 0.190E-06 -.530E-03 0.832E+01 0.140E-05 -.811E+02 -.837E+01 -.600E-12 0.893E+02 0.107E+00 0.000E+00 -.817E+01 -.521E-03 -.194E-06 0.127E-02 -.832E+01 -.140E-05 0.811E+02 0.837E+01 0.409E-12 -.893E+02 -.107E+00 0.000E+00 0.817E+01 0.521E-03 0.194E-06 -.127E-02 ----------------------------------------------------------------------------------------------- -.108E-09 -.122E-09 -.201E-09 -.128E-12 0.104E-12 -.682E-12 -.622E-14 0.111E-14 0.124E-13 0.188E-10 0.113E-10 0.152E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24752 0.00000 3.94979 -0.040362 -0.000000 -0.000199 5.43267 0.00000 5.46622 0.040362 -0.000000 0.000199 2.97775 0.00000 8.88237 -0.027190 -0.000000 -0.018461 15.70244 0.00000 0.53364 0.027190 -0.000000 0.018461 22.60825 5.07641 7.93441 -0.017377 -0.008674 -0.006636 15.60883 5.07641 1.36898 0.017377 -0.008674 0.006636 5.84038 3.17490 1.42529 0.017377 0.008674 0.006636 12.83981 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6.25678 0.020448 0.044876 0.005357 24.77190 6.17073 6.20047 0.020448 -0.044876 0.005357 13.44518 6.17073 3.10292 -0.020448 -0.044876 -0.005357 22.24755 3.24104 2.62785 0.012877 -0.000357 0.003489 15.96952 3.24104 6.67554 -0.012877 -0.000357 -0.003489 6.20108 5.01027 6.73185 -0.012877 0.000357 -0.003489 12.47911 5.01027 2.68415 0.012877 0.000357 0.003489 12.91198 0.00000 7.59426 0.027172 -0.000000 0.051649 5.76821 0.00000 1.82174 -0.027172 -0.000000 -0.051649 11.99846 0.00000 8.92051 0.058173 -0.000000 0.011019 6.68173 0.00000 0.49550 -0.058173 -0.000000 -0.011019 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8553769997 eV energy without entropy= -688.8553769997 energy(sigma->0) = -688.85537700 d Force = 0.1129875E-01[ 0.933E-02, 0.133E-01] d Energy = 0.1062136E-01 0.677E-03 d Force = 0.3335878E+01[ 0.333E+01, 0.334E+01] d Ewald = 0.3057963E+01 0.278E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010621 1 .order -0.010626 -0.012440 -0.008812 (g-gl).g = 0.714E-01 g.g = 0.977E-01 gl.gl = 0.140E+00 g(Force) = 0.941E-01 g(Stress)= 0.364E-02 ortho =-0.190E-01 gamma = 0.50883 trial = 0.14121 opt step = 0.48417 (harmonic = 0.48417) maximal distance =0.02134941 next E = -688.866082 (d E = -0.02133) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9007399E-02 (-0.8110602E+00) number of electron 560.0000094 magnetization augmentation part 35.1339800 magnetization free energy = -0.676806515493E+03 energy without entropy= -0.676806515493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1567085E-01 (-0.2000401E-01) number of electron 560.0000094 magnetization augmentation part 35.1327556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 1.0565 free energy = -0.676822186339E+03 energy without entropy= -0.676822186339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1477983E-02 (-0.5642281E-03) number of electron 560.0000094 magnetization augmentation part 35.1295505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 1.0900 1.8210 free energy = -0.676820708356E+03 energy without entropy= -0.676820708356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.3418271E-03 (-0.2860715E-03) number of electron 560.0000094 magnetization augmentation part 35.1295505 magnetization free energy = -0.676820366529E+03 energy without entropy= -0.676820366529E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4288 2 -35.4288 3 -35.1604 4 -35.1604 5 -35.0901 6 -35.0901 7 -35.0901 8 -35.0901 9 -39.2656 10 -39.6724 11 -39.0685 12 -39.0685 13 -38.9541 14 -38.9541 15 -38.9541 16 -38.9541 17 -95.0222 18 -95.0222 19 -95.0222 20 -95.0222 21 -94.8666 22 -94.8666 23 -94.8666 24 -94.8666 25 -93.9359 26 -93.9359 27 -93.5569 28 -93.5569 29 -93.3116 30 -93.3116 31 -93.3116 32 -93.3116 33 -74.4079 34 -74.4079 35 -74.4079 36 -74.4079 37 -74.4892 38 -74.4892 39 -74.4892 40 -74.4892 41 -74.5709 42 -74.5709 43 -74.5709 44 -74.5709 45 -74.6283 46 -74.6283 47 -74.6283 48 -74.6283 49 -74.5496 50 -74.5496 51 -74.5496 52 -74.5496 53 -74.5292 54 -74.5292 55 -74.5292 56 -74.5292 57 -74.5853 58 -74.5853 59 -74.5853 60 -74.5853 61 -74.1687 62 -74.1687 63 -74.1687 64 -74.1687 65 -75.9992 66 -75.9992 67 -75.4504 68 -75.4504 69 -75.2808 70 -75.2808 71 -75.2808 72 -75.2808 73 -74.8626 74 -74.8626 75 -74.8626 76 -74.8626 77 -75.1595 78 -75.1595 79 -75.1595 80 -75.1595 81 -75.1325 82 -75.1325 83 -75.1325 84 -75.1325 85 -75.3202 86 -75.3202 87 -39.1692 88 -39.1692 89 -39.8123 90 -39.8123 91 -38.2467 92 -38.2467 93 -39.6137 94 -39.6137 95 -38.3978 96 -38.3979 97 -38.3978 98 -38.3979 99 -38.9013 100 -38.9013 101 -38.9013 102 -38.9013 103 -38.1582 104 -38.1583 105 -38.1582 106 -38.1583 107 -38.7441 108 -38.7441 109 -38.7441 110 -38.7441 111 -38.8338 112 -38.8339 113 -38.8338 114 -38.8339 115 -38.8442 116 -38.8442 117 -38.8442 118 -38.8442 119 -38.7047 120 -38.7047 121 -38.7047 122 -38.7047 123 -38.4149 124 -38.4150 125 -38.4149 126 -38.4150 127 -38.7817 128 -38.7817 129 -38.9817 130 -38.9817 E-fermi : -0.3236 XC(G=0): -8.5103 alpha+bet : -7.6729 Fermi energy: -0.3235784384 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-.582E-11 0.775E-11 -.134E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24749 0.00000 3.94941 -0.046366 -0.000000 0.001065 5.43304 0.00000 5.46891 0.046366 -0.000000 -0.001065 2.97532 0.00000 8.88574 -0.028505 -0.000000 -0.018572 15.70521 0.00000 0.53259 0.028505 -0.000000 0.018572 22.61162 5.07520 7.93350 -0.015219 -0.010408 -0.006313 15.60784 5.07520 1.36885 0.015219 -0.010408 0.006313 5.83838 3.17142 1.42684 0.015219 0.010408 0.006313 12.84216 3.17142 7.99149 -0.015219 0.010408 -0.006313 9.34027 0.00000 4.70916 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.45554 4.12331 4.73815 0.000000 -0.000000 -0.000000 14.22500 4.12331 4.68017 0.000000 -0.000000 0.000000 19.33007 4.10633 2.26132 -0.031229 -0.047202 0.000773 18.88939 4.10633 7.04104 0.031229 -0.047202 -0.000773 9.11993 4.14029 7.09902 0.031229 0.047202 -0.000773 9.56061 4.14029 2.31930 -0.031229 0.047202 0.000773 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0.00000 8.92210 0.050977 -0.000000 0.034482 6.68254 0.00000 0.49622 -0.050977 -0.000000 -0.034482 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8630830037 eV energy without entropy= -688.8630830037 energy(sigma->0) = -688.86308300 d Force = 0.7934355E-02[-0.680E-02, 0.227E-01] d Energy = 0.7706004E-02 0.228E-03 d Force = 0.8087766E+01[ 0.808E+01, 0.809E+01] d Ewald = 0.7433064E+01 0.655E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.1446750E-03 (-0.5112344E-01) number of electron 560.0000097 magnetization augmentation part 35.1320289 magnetization free energy = -0.676820563682E+03 energy without entropy= -0.676820563682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9996766E-03 (-0.1235424E-02) number of electron 560.0000097 magnetization augmentation part 35.1325006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0164 1.0164 free energy = -0.676821563358E+03 energy without entropy= -0.676821563358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1152762E-03 (-0.2925283E-04) number of electron 560.0000097 magnetization augmentation part 35.1325006 magnetization free energy = -0.676821448082E+03 energy without entropy= -0.676821448082E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4272 2 -35.4272 3 -35.1611 4 -35.1611 5 -35.0901 6 -35.0901 7 -35.0901 8 -35.0901 9 -39.2640 10 -39.6746 11 -39.0667 12 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-0.000000 0.016090 14.82307 0.00000 6.83888 -0.013483 -0.000000 -0.016090 2.11670 0.00000 5.83951 0.008097 -0.000000 -0.041631 16.56375 0.00000 3.57823 -0.008097 -0.000000 0.041631 22.90912 6.44367 1.20134 0.050291 0.006504 -0.025133 15.30974 6.44367 8.10127 -0.050291 0.006504 0.025133 5.54054 1.80413 8.15884 -0.050291 -0.006504 0.025133 13.13991 1.80413 1.25891 0.050291 -0.006504 -0.025133 20.14583 3.80518 8.61480 -0.021847 0.031196 0.022354 18.07303 3.80518 0.68782 0.021847 0.031196 -0.022354 8.30382 4.44262 0.74538 0.021847 -0.031196 -0.022354 10.37663 4.44262 8.67236 -0.021847 -0.031196 0.022354 20.58958 4.43954 3.86289 0.001208 0.008349 0.062101 17.62928 4.43954 5.43973 -0.001208 0.008349 -0.062101 7.86008 3.80826 5.49729 -0.001208 -0.008349 -0.062101 10.82037 3.80826 3.92045 0.001208 -0.008349 0.062101 20.44195 5.20405 6.16493 -0.000208 -0.019827 -0.032429 17.77692 5.20405 3.13769 0.000208 -0.019827 0.032429 8.00771 3.04375 3.19525 0.000208 0.019827 0.032429 10.67274 3.04375 6.22249 -0.000208 0.019827 -0.032429 20.56762 6.83402 4.34863 -0.069097 -0.009911 -0.011099 17.65124 6.83402 4.95399 0.069097 -0.009911 0.011099 7.88203 1.41378 5.01155 0.069097 0.009911 0.011099 10.79842 1.41378 4.40619 -0.069097 0.009911 -0.011099 20.08451 1.41806 9.11336 0.048408 0.048412 0.019459 18.13435 1.41806 0.18925 -0.048408 0.048412 -0.019459 8.36514 6.82973 0.24682 -0.048408 -0.048412 -0.019459 10.31531 6.82973 9.17093 0.048408 -0.048412 0.019459 20.93396 3.06323 1.39469 0.081986 -0.047872 -0.072903 17.28490 3.06323 7.90793 -0.081986 -0.047872 0.072903 7.51569 5.18457 7.96549 -0.081986 0.047872 0.072903 11.16476 5.18457 1.45225 0.081986 0.047872 -0.072903 22.49197 5.53658 4.91270 -0.030598 -0.088420 0.024916 15.72689 5.53658 4.38992 0.030598 -0.088420 -0.024916 5.95769 2.71121 4.44748 0.030598 0.088420 -0.024916 12.72276 2.71121 4.97026 -0.030598 0.088420 0.024916 3.39425 2.70827 0.15417 -0.054433 0.018927 0.021019 15.28620 2.70827 9.26358 0.054433 0.018927 -0.021019 25.05540 5.53952 9.20601 0.054433 -0.018927 -0.021019 13.16346 5.53952 0.09660 -0.054433 -0.018927 0.021019 0.67902 0.00000 2.19636 0.027523 -0.000000 -0.057014 18.00143 0.00000 7.22139 -0.027523 -0.000000 0.057014 9.67205 0.00000 6.78057 0.041187 -0.000000 0.068342 9.00840 0.00000 2.63718 -0.041187 -0.000000 -0.068342 3.57352 2.88785 6.17963 -0.070507 -0.114170 0.017068 15.10693 2.88785 3.23812 0.070507 -0.114170 -0.017068 24.87613 5.35995 3.18055 0.070507 0.114170 -0.017068 13.34273 5.35995 6.12206 -0.070507 0.114170 0.017068 19.90427 5.92055 1.46208 0.056256 -0.009093 0.057194 18.31459 5.92055 7.84054 -0.056256 -0.009093 -0.057194 8.54538 2.32725 7.89810 -0.056256 0.009093 -0.057194 10.13507 2.32725 1.51964 0.056256 0.009093 0.057194 19.32789 2.23322 6.25832 0.010974 0.042406 0.043799 18.89097 2.23322 3.04430 -0.010974 0.042406 -0.043799 9.12176 6.01458 3.10186 -0.010974 -0.042406 -0.043799 9.55869 6.01458 6.31588 0.010974 -0.042406 0.043799 3.54416 3.05264 3.24187 0.048259 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3.47993 -0.069002 0.058615 0.006712 25.44306 6.13019 3.42237 -0.069002 -0.058615 0.006712 12.77581 6.13019 5.88025 0.069002 -0.058615 -0.006712 20.87996 6.01243 1.29811 0.012415 -0.050295 -0.030366 17.33890 6.01243 8.00451 -0.012415 -0.050295 0.030366 7.56970 2.23537 8.06207 -0.012415 0.050295 0.030366 11.11075 2.23537 1.35567 0.012415 0.050295 -0.030366 19.72951 6.48751 2.24148 -0.008660 0.002971 0.048936 18.48935 6.48751 7.06114 0.008660 0.002971 -0.048936 8.72014 1.76028 7.11870 0.008660 -0.002971 -0.048936 9.96031 1.76028 2.29904 -0.008660 -0.002971 0.048936 20.19144 1.83343 6.02074 -0.069335 -0.006717 0.006716 18.02742 1.83343 3.28188 0.069335 -0.006717 -0.006716 8.25821 6.41436 3.33944 0.069335 0.006717 -0.006716 10.42224 6.41436 6.07830 -0.069335 0.006717 0.006716 18.94295 1.64255 6.94515 0.121182 0.093791 -0.079778 19.27591 1.64255 2.35747 -0.121182 0.093791 0.079778 9.50671 6.60524 2.41503 -0.121182 -0.093791 0.079778 9.17374 6.60524 7.00271 0.121182 -0.093791 -0.079778 3.67752 2.07782 3.15979 -0.023359 0.036438 -0.007671 15.00293 2.07782 6.25796 0.023359 0.036438 0.007671 24.77214 6.16997 6.20039 0.023359 -0.036438 0.007671 13.44672 6.16997 3.10222 -0.023359 -0.036438 -0.007671 22.25109 3.23833 2.62647 -0.061031 0.013820 -0.039568 15.96777 3.23833 6.67615 0.061031 0.013820 0.039568 6.19857 5.00947 6.73371 0.061031 -0.013820 0.039568 12.48188 5.00947 2.68403 -0.061031 -0.013820 -0.039568 12.91402 0.00000 7.59702 0.002960 -0.000000 0.054180 5.76643 0.00000 1.82073 -0.002960 -0.000000 -0.054180 11.99811 0.00000 8.92170 0.053044 -0.000000 0.027321 6.68234 0.00000 0.49604 -0.053044 -0.000000 -0.027321 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8635235066 eV energy without entropy= -688.8635235066 energy(sigma->0) = -688.86352351 d Force = 0.6026910E-03[-0.502E-03, 0.171E-02] d Energy = 0.4405029E-03 0.162E-03 d Force =-0.2031366E+01[-0.203E+01,-0.203E+01] d Ewald =-0.1867638E+01-0.164E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2458687E-02 (-0.4882251E-01) number of electron 560.0000094 magnetization augmentation part 35.1329650 magnetization free energy = -0.676824022045E+03 energy without entropy= -0.676824022045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8959626E-03 (-0.1170398E-02) number of electron 560.0000094 magnetization augmentation part 35.1389524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.676824918008E+03 energy without entropy= -0.676824918008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1291004E-03 (-0.2744536E-04) number of electron 560.0000094 magnetization augmentation part 35.1389524 magnetization free energy = -0.676824788907E+03 energy without entropy= -0.676824788907E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4262 2 -35.4262 3 -35.1591 4 -35.1591 5 -35.0861 6 -35.0861 7 -35.0861 8 -35.0861 9 -39.2655 10 -39.6772 11 -39.0658 12 -39.0658 13 -38.9510 14 -38.9510 15 -38.9510 16 -38.9510 17 -95.0210 18 -95.0210 19 -95.0210 20 -95.0210 21 -94.8578 22 -94.8578 23 -94.8578 24 -94.8578 25 -93.9321 26 -93.9321 27 -93.5524 28 -93.5524 29 -93.3107 30 -93.3107 31 -93.3107 32 -93.3107 33 -74.4024 34 -74.4024 35 -74.4024 36 -74.4024 37 -74.4927 38 -74.4927 39 -74.4927 40 -74.4927 41 -74.5544 42 -74.5544 43 -74.5544 44 -74.5544 45 -74.6333 46 -74.6333 47 -74.6333 48 -74.6333 49 -74.5522 50 -74.5522 51 -74.5522 52 -74.5522 53 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alpha+bet : -7.6749 Fermi energy: -0.3188682478 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1448 2.00000 2 -28.1448 2.00000 3 -27.8927 2.00000 4 -27.8926 2.00000 5 -27.8160 2.00000 6 -27.8160 2.00000 7 -27.8092 2.00000 8 -27.8092 2.00000 9 -23.4563 2.00000 10 -23.4468 2.00000 11 -23.3905 2.00000 12 -23.3877 2.00000 13 -23.2577 2.00000 14 -23.2509 2.00000 15 -23.1948 2.00000 16 -23.1894 2.00000 17 -20.7210 2.00000 18 -20.7126 2.00000 19 -20.3612 2.00000 20 -20.3465 2.00000 21 -19.9841 2.00000 22 -19.9808 2.00000 23 -19.9178 2.00000 24 -19.8988 2.00000 25 -19.8974 2.00000 26 -19.8865 2.00000 27 -19.8403 2.00000 28 -19.8336 2.00000 29 -19.8226 2.00000 30 -19.8216 2.00000 31 -19.8034 2.00000 32 -19.7801 2.00000 33 -19.7534 2.00000 34 -19.7456 2.00000 35 -19.6393 2.00000 36 -19.6371 2.00000 37 -19.5212 2.00000 38 -19.5143 2.00000 39 -19.3015 2.00000 40 -19.2665 2.00000 41 -19.2309 2.00000 42 -19.2274 2.00000 43 -19.2099 2.00000 44 -19.1962 2.00000 45 -19.1932 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5.35959 3.18111 0.041025 0.071870 -0.025365 13.34246 5.35959 6.12188 -0.041025 0.071870 0.025365 19.90567 5.92019 1.46360 0.031521 -0.019581 0.051995 18.31387 5.92019 7.83939 -0.031521 -0.019581 -0.051995 8.54455 2.32610 7.89672 -0.031521 0.019581 -0.051995 10.13635 2.32610 1.52092 0.031521 0.019581 0.051995 19.32861 2.23202 6.25921 0.011929 0.090180 0.002674 18.89093 2.23202 3.04378 -0.011929 0.090180 -0.002674 9.12161 6.01427 3.10111 -0.011929 -0.090180 -0.002674 9.55929 6.01427 6.31654 0.011929 -0.090180 0.002674 3.54462 3.05147 3.24196 0.021778 0.016741 0.011915 15.13627 3.05147 6.17569 -0.021778 0.016741 -0.011915 24.90559 5.19482 6.11836 -0.021778 -0.016741 -0.011915 13.31394 5.19482 3.18463 0.021778 -0.016741 0.011915 11.98357 0.00000 7.94129 -0.003026 -0.000000 -0.006873 6.69733 0.00000 1.47635 0.003026 -0.000000 0.006873 1.67170 0.00000 2.23827 0.021865 -0.000000 -0.022240 17.00919 0.00000 7.17937 -0.021865 -0.000000 0.022240 0.39816 0.00000 3.13336 0.120682 -0.000000 -0.019199 18.28274 0.00000 6.28428 -0.120682 -0.000000 0.019199 10.59883 0.00000 7.19152 -0.004007 -0.000000 -0.126104 8.08206 0.00000 2.22613 0.004007 -0.000000 0.126104 9.07430 0.00000 7.54708 0.012340 -0.000000 -0.010931 9.60659 0.00000 1.87056 -0.012340 -0.000000 0.010931 4.21390 2.53518 6.86834 0.030984 0.005543 0.000725 14.46699 2.53518 2.54930 -0.030984 0.005543 -0.000725 24.23631 5.71111 2.49198 -0.030984 -0.005543 -0.000725 13.98322 5.71111 6.81101 0.030984 -0.005543 0.000725 3.00666 2.11758 5.93735 0.044460 0.020926 -0.015622 15.67423 2.11758 3.48030 -0.044460 0.020926 0.015622 25.44355 6.12871 3.42297 -0.044460 -0.020926 0.015622 12.77598 6.12871 5.88002 0.044460 -0.020926 -0.015622 20.88063 6.01074 1.29805 0.031848 -0.044080 -0.029132 17.33890 6.01074 8.00494 -0.031848 -0.044080 0.029132 7.56958 2.23555 8.06226 -0.031848 0.044080 0.029132 11.11131 2.23555 1.35538 0.031848 0.044080 -0.029132 19.73162 6.48653 2.24340 -0.004897 0.006387 0.052914 18.48792 6.48653 7.05960 0.004897 0.006387 -0.052914 8.71860 1.75977 7.11692 0.004897 -0.006387 -0.052914 9.96230 1.75977 2.30072 -0.004897 -0.006387 0.052914 20.19094 1.83285 6.01962 -0.034211 -0.016276 -0.006105 18.02860 1.83285 3.28338 0.034211 -0.016276 0.006105 8.25928 6.41344 3.34070 0.034211 0.016276 0.006105 10.42162 6.41344 6.07694 -0.034211 0.016276 -0.006105 18.94695 1.64172 6.94558 0.085087 0.051335 -0.026826 19.27259 1.64172 2.35741 -0.085087 0.051335 0.026826 9.50327 6.60457 2.41474 -0.085087 -0.051335 0.026826 9.17763 6.60457 7.00291 0.085087 -0.051335 -0.026826 3.67764 2.07731 3.15953 -0.018750 0.010625 -0.008887 15.00325 2.07731 6.25811 0.018750 0.010625 0.008887 24.77257 6.16898 6.20078 0.018750 -0.010625 0.008887 13.44697 6.16898 3.10221 -0.018750 -0.010625 -0.008887 22.25139 3.23753 2.62655 -0.040133 0.009535 -0.027877 15.96815 3.23753 6.67644 0.040133 0.009535 0.027877 6.19883 5.00876 6.73376 0.040133 -0.009535 0.027877 12.48207 5.00876 2.68388 -0.040133 -0.009535 -0.027877 12.91489 0.00000 7.59766 -0.000224 -0.000000 0.048896 5.76601 0.00000 1.81998 0.000224 -0.000000 -0.048896 11.99892 0.00000 8.92143 0.045554 -0.000000 0.021583 6.68197 0.00000 0.49621 -0.045554 -0.000000 -0.021583 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8708685340 eV energy without entropy= -688.8708685340 energy(sigma->0) = -688.87086853 d Force = 0.7086174E-02[ 0.597E-02, 0.820E-02] d Energy = 0.7345027E-02-0.259E-03 d Force =-0.3022559E+01[-0.302E+01,-0.302E+01] d Ewald =-0.1189134E+01-0.183E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007345 1 .order -0.007424 -0.008564 -0.006285 (g-gl).g = 0.329E-01 g.g = 0.435E-01 gl.gl = 0.977E-01 g(Force) = 0.406E-01 g(Stress)= 0.289E-02 ortho = 0.283E-02 gamma = 0.33625 trial = 0.19260 opt step = 0.72384 (harmonic = 0.72384) maximal distance =0.01545413 next E = -688.879615 (d E = -0.01609) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8791269E-02 (-0.3636019E+00) number of electron 560.0000084 magnetization augmentation part 35.1411481 magnetization free energy = -0.676816126739E+03 energy without entropy= -0.676816126739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6082736E-02 (-0.8237258E-02) number of electron 560.0000084 magnetization augmentation part 35.1573890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 1.0659 free energy = -0.676822209475E+03 energy without entropy= -0.676822209475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8746467E-03 (-0.2266635E-03) number of electron 560.0000084 magnetization augmentation part 35.1573890 magnetization free energy = -0.676821334828E+03 energy without entropy= -0.676821334828E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4275 2 -35.4275 3 -35.1545 4 -35.1545 5 -35.0748 6 -35.0748 7 -35.0748 8 -35.0748 9 -39.2667 10 -39.6852 11 -39.0621 12 -39.0621 13 -38.9451 14 -38.9451 15 -38.9451 16 -38.9451 17 -95.0121 18 -95.0121 19 -95.0121 20 -95.0121 21 -94.8542 22 -94.8542 23 -94.8542 24 -94.8542 25 -93.9281 26 -93.9281 27 -93.5456 28 -93.5456 29 -93.3058 30 -93.3058 31 -93.3058 32 -93.3058 33 -74.3876 34 -74.3875 35 -74.3876 36 -74.3875 37 -74.4863 38 -74.4863 39 -74.4863 40 -74.4863 41 -74.5167 42 -74.5167 43 -74.5167 44 -74.5167 45 -74.6572 46 -74.6572 47 -74.6572 48 -74.6572 49 -74.5698 50 -74.5698 51 -74.5698 52 -74.5698 53 -74.5269 54 -74.5269 55 -74.5269 56 -74.5269 57 -74.5862 58 -74.5862 59 -74.5862 60 -74.5862 61 -74.1625 62 -74.1625 63 -74.1625 64 -74.1625 65 -75.9875 66 -75.9875 67 -75.4431 68 -75.4431 69 -75.2770 70 -75.2770 71 -75.2770 72 -75.2770 73 -74.8517 74 -74.8517 75 -74.8517 76 -74.8517 77 -75.1754 78 -75.1754 79 -75.1754 80 -75.1754 81 -75.1267 82 -75.1266 83 -75.1267 84 -75.1266 85 -75.3158 86 -75.3158 87 -39.1810 88 -39.1810 89 -39.8238 90 -39.8238 91 -38.2469 92 -38.2469 93 -39.6133 94 -39.6133 95 -38.3898 96 -38.3900 97 -38.3898 98 -38.3900 99 -38.9611 100 -38.9612 101 -38.9611 102 -38.9612 103 -38.1750 104 -38.1752 105 -38.1750 106 -38.1752 107 -38.7492 108 -38.7492 109 -38.7492 110 -38.7492 111 -38.8759 112 -38.8760 113 -38.8759 114 -38.8760 115 -38.9428 116 -38.9429 117 -38.9428 118 -38.9429 119 -38.7296 120 -38.7295 121 -38.7296 122 -38.7295 123 -38.3692 124 -38.3693 125 -38.3692 126 -38.3693 127 -38.7715 128 -38.7715 129 -38.9634 130 -38.9634 E-fermi : -0.3277 XC(G=0): -8.5127 alpha+bet : -7.6797 Fermi energy: -0.3276923820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1462 2.00000 2 -28.1462 2.00000 3 -27.8885 2.00000 4 -27.8884 2.00000 5 -27.8050 2.00000 6 -27.8050 2.00000 7 -27.7982 2.00000 8 -27.7981 2.00000 9 -23.4705 2.00000 10 -23.4609 2.00000 11 -23.4048 2.00000 12 -23.4019 2.00000 13 -23.2603 2.00000 14 -23.2533 2.00000 15 -23.1973 2.00000 16 -23.1918 2.00000 17 -20.7292 2.00000 18 -20.7208 2.00000 19 -20.3530 2.00000 20 -20.3379 2.00000 21 -19.9898 2.00000 22 -19.9861 2.00000 23 -19.9611 2.00000 24 -19.9440 2.00000 25 -19.9071 2.00000 26 -19.8995 2.00000 27 -19.8690 2.00000 28 -19.8619 2.00000 29 -19.8273 2.00000 30 -19.8241 2.00000 31 -19.8021 2.00000 32 -19.7946 2.00000 33 -19.7549 2.00000 34 -19.7490 2.00000 35 -19.6414 2.00000 36 -19.6403 2.00000 37 -19.5219 2.00000 38 -19.5123 2.00000 39 -19.3204 2.00000 40 -19.2823 2.00000 41 -19.2504 2.00000 42 -19.2359 2.00000 43 -19.1954 2.00000 44 -19.1908 2.00000 45 -19.1795 2.00000 46 -19.1715 2.00000 47 -19.1669 2.00000 48 -19.1496 2.00000 49 -19.1305 2.00000 50 -19.1251 2.00000 51 -19.0974 2.00000 52 -19.0923 2.00000 53 -19.0594 2.00000 54 -19.0444 2.00000 55 -19.0408 2.00000 56 -19.0091 2.00000 57 -18.9953 2.00000 58 -18.9939 2.00000 59 -18.9459 2.00000 60 -18.9349 2.00000 61 -18.8891 2.00000 62 -18.8810 2.00000 63 -13.5570 2.00000 64 -13.5562 2.00000 65 -13.0808 2.00000 66 -13.0806 2.00000 67 -13.0299 2.00000 68 -13.0279 2.00000 69 -12.9073 2.00000 70 -12.9062 2.00000 71 -11.6596 2.00000 72 -11.6595 2.00000 73 -11.6474 2.00000 74 -11.6452 2.00000 75 -11.6205 2.00000 76 -11.6205 2.00000 77 -11.4233 2.00000 78 -11.4189 2.00000 79 -11.4017 2.00000 80 -11.4007 2.00000 81 -11.3917 2.00000 82 -11.3882 2.00000 83 -11.3831 2.00000 84 -11.3768 2.00000 85 -11.3475 2.00000 86 -11.3458 2.00000 87 -11.3125 2.00000 88 -11.3100 2.00000 89 -11.3004 2.00000 90 -11.3001 2.00000 91 -11.2970 2.00000 92 -11.2928 2.00000 93 -11.2792 2.00000 94 -11.2783 2.00000 95 -9.5724 2.00000 96 -9.3903 2.00000 97 -9.3286 2.00000 98 -9.2665 2.00000 99 -9.1483 2.00000 100 -8.9733 2.00000 101 -8.9620 2.00000 102 -8.8296 2.00000 103 -8.5495 2.00000 104 -8.5236 2.00000 105 -8.2598 2.00000 106 -8.2338 2.00000 107 -7.9621 2.00000 108 -7.9436 2.00000 109 -7.9336 2.00000 110 -7.8958 2.00000 111 -7.7895 2.00000 112 -7.7736 2.00000 113 -7.7201 2.00000 114 -7.7056 2.00000 115 -7.6678 2.00000 116 -7.6643 2.00000 117 -7.6426 2.00000 118 -7.6244 2.00000 119 -7.5920 2.00000 120 -7.5564 2.00000 121 -7.4791 2.00000 122 -7.4161 2.00000 123 -7.4125 2.00000 124 -7.2853 2.00000 125 -7.1808 2.00000 126 -7.1128 2.00000 127 -7.0715 2.00000 128 -7.0410 2.00000 129 -6.9074 2.00000 130 -6.8420 2.00000 131 -6.7215 2.00000 132 -6.7163 2.00000 133 -6.7100 2.00000 134 -6.6758 2.00000 135 -6.6669 2.00000 136 -6.5812 2.00000 137 -6.5379 2.00000 138 -6.4610 2.00000 139 -6.4087 2.00000 140 -6.3784 2.00000 141 -6.3542 2.00000 142 -6.3435 2.00000 143 -6.2571 2.00000 144 -6.2480 2.00000 145 -6.1132 2.00000 146 -6.0911 2.00000 147 -5.9170 2.00000 148 -5.8629 2.00000 149 -5.6812 2.00000 150 -5.6750 2.00000 151 -5.5449 2.00000 152 -5.4616 2.00000 153 -5.4412 2.00000 154 -5.4400 2.00000 155 -5.0977 2.00000 156 -5.0293 2.00000 157 -5.0125 2.00000 158 -4.8310 2.00000 159 -4.7817 2.00000 160 -4.7348 2.00000 161 -4.6998 2.00000 162 -4.5975 2.00000 163 -4.5771 2.00000 164 -4.4480 2.00000 165 -4.4219 2.00000 166 -4.3676 2.00000 167 -4.2280 2.00000 168 -4.2095 2.00000 169 -4.0192 2.00000 170 -3.9027 2.00000 171 -3.7423 2.00000 172 -3.7302 2.00000 173 -3.6278 2.00000 174 -3.6230 2.00000 175 -3.6102 2.00000 176 -3.5935 2.00000 177 -3.5895 2.00000 178 -3.5194 2.00000 179 -3.5166 2.00000 180 -3.4891 2.00000 181 -3.4406 2.00000 182 -3.4020 2.00000 183 -3.3683 2.00000 184 -3.3448 2.00000 185 -3.3390 2.00000 186 -3.3315 2.00000 187 -3.2699 2.00000 188 -3.2240 2.00000 189 -3.2179 2.00000 190 -3.1539 2.00000 191 -3.1297 2.00000 192 -3.1281 2.00000 193 -3.1276 2.00000 194 -3.1031 2.00000 195 -3.0664 2.00000 196 -2.9940 2.00000 197 -2.9786 2.00000 198 -2.9723 2.00000 199 -2.9466 2.00000 200 -2.9174 2.00000 201 -2.8741 2.00000 202 -2.7821 2.00000 203 -2.7484 2.00000 204 -2.7458 2.00000 205 -2.7132 2.00000 206 -2.6982 2.00000 207 -2.6736 2.00000 208 -2.6115 2.00000 209 -2.5520 2.00000 210 -2.5422 2.00000 211 -2.5306 2.00000 212 -2.4792 2.00000 213 -2.4458 2.00000 214 -2.4329 2.00000 215 -2.4326 2.00000 216 -2.4282 2.00000 217 -2.4198 2.00000 218 -2.3272 2.00000 219 -2.2119 2.00000 220 -2.2086 2.00000 221 -2.1925 2.00000 222 -2.1316 2.00000 223 -2.0916 2.00000 224 -1.9613 2.00000 225 -1.9406 2.00000 226 -1.9392 2.00000 227 -1.9222 2.00000 228 -1.8889 2.00000 229 -1.8134 2.00000 230 -1.7876 2.00000 231 -1.7785 2.00000 232 -1.7526 2.00000 233 -1.7475 2.00000 234 -1.7265 2.00000 235 -1.7018 2.00000 236 -1.6620 2.00000 237 -1.6119 2.00000 238 -1.5878 2.00000 239 -1.4670 2.00000 240 -1.4489 2.00000 241 -1.4420 2.00000 242 -1.4210 2.00000 243 -1.3466 2.00000 244 -1.3270 2.00000 245 -1.3069 2.00000 246 -1.2504 2.00000 247 -1.2269 2.00000 248 -1.2123 2.00000 249 -1.1803 2.00000 250 -1.1740 2.00000 251 -1.1440 2.00000 252 -1.1223 2.00000 253 -1.1154 2.00000 254 -1.1135 2.00000 255 -1.0867 2.00000 256 -1.0692 2.00000 257 -1.0276 2.00000 258 -1.0222 2.00000 259 -1.0201 2.00000 260 -1.0116 2.00000 261 -0.9977 2.00000 262 -0.9832 2.00000 263 -0.9745 2.00000 264 -0.9646 2.00000 265 -0.9223 2.00000 266 -0.9155 2.00000 267 -0.8887 2.00000 268 -0.8847 2.00000 269 -0.8626 2.00000 270 -0.8545 2.00000 271 -0.8446 2.00000 272 -0.8351 2.00000 273 -0.8072 2.00000 274 -0.7966 2.00000 275 -0.7073 2.00000 276 -0.6747 2.00000 277 -0.6741 2.00000 278 -0.6716 2.00000 279 -0.6000 2.00000 280 -0.5761 2.00000 281 4.3412 0.00000 282 5.3052 0.00000 283 5.5911 0.00000 284 5.9806 0.00000 285 6.1113 0.00000 286 6.2707 0.00000 287 6.3187 0.00000 288 6.4192 0.00000 289 6.4202 0.00000 290 6.4795 0.00000 291 6.8215 0.00000 292 6.8376 0.00000 293 6.8749 0.00000 294 6.9961 0.00000 295 7.0739 0.00000 296 7.1267 0.00000 297 7.2033 0.00000 298 7.2306 0.00000 299 7.3495 0.00000 300 7.3891 0.00000 301 7.4766 0.00000 302 7.4996 0.00000 303 7.5000 0.00000 304 7.5779 0.00000 305 7.6217 0.00000 306 7.6407 0.00000 307 7.6898 0.00000 308 7.7237 0.00000 309 7.7491 0.00000 310 7.7922 0.00000 311 7.8331 0.00000 312 7.8689 0.00000 313 7.8782 0.00000 314 7.9330 0.00000 315 7.9902 0.00000 316 8.0047 0.00000 317 8.0266 0.00000 318 8.0424 0.00000 319 8.0528 0.00000 320 8.0536 0.00000 321 8.0764 0.00000 322 8.0967 0.00000 323 8.2100 0.00000 324 8.2419 0.00000 325 8.2530 0.00000 326 8.2641 0.00000 327 8.2964 0.00000 328 8.3098 0.00000 329 8.3253 0.00000 330 8.4794 0.00000 331 8.5130 0.00000 332 8.5447 0.00000 333 8.5462 0.00000 334 8.5526 0.00000 335 8.6114 0.00000 336 8.6381 0.00000 337 8.6669 0.00000 338 8.6725 0.00000 339 8.6912 0.00000 340 8.7019 0.00000 341 8.7585 0.00000 342 8.7900 0.00000 343 8.7909 0.00000 344 8.8108 0.00000 345 8.8927 0.00000 346 8.9085 0.00000 347 8.9211 0.00000 348 8.9236 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1643847E-02 (-0.4567221E-01) number of electron 560.0000084 magnetization augmentation part 35.1577210 magnetization free energy = -0.676823853322E+03 energy without entropy= -0.676823853322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6752879E-03 (-0.9523935E-03) number of electron 560.0000084 magnetization augmentation part 35.1577210 magnetization free energy = -0.676824528610E+03 energy without entropy= -0.676824528610E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4331 2 -35.4331 3 -35.1567 4 -35.1567 5 -35.0722 6 -35.0722 7 -35.0722 8 -35.0722 9 -39.2678 10 -39.6920 11 -39.0606 12 -39.0606 13 -38.9433 14 -38.9434 15 -38.9433 16 -38.9434 17 -95.0092 18 -95.0092 19 -95.0092 20 -95.0092 21 -94.8575 22 -94.8575 23 -94.8575 24 -94.8575 25 -93.9287 26 -93.9287 27 -93.5454 28 -93.5454 29 -93.3051 30 -93.3051 31 -93.3051 32 -93.3051 33 -74.3904 34 -74.3903 35 -74.3904 36 -74.3903 37 -74.4825 38 -74.4825 39 -74.4825 40 -74.4825 41 -74.5157 42 -74.5157 43 -74.5157 44 -74.5157 45 -74.6553 46 -74.6553 47 -74.6553 48 -74.6553 49 -74.5693 50 -74.5693 51 -74.5693 52 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----------------------------------------------------------------------------------------------- -.890E-10 -.202E-09 0.170E-09 -.286E-12 -.118E-12 0.242E-12 0.266E-14 -.133E-13 -.533E-14 -.629E-11 0.793E-10 -.402E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24703 0.00000 3.94915 -0.036458 0.000000 -0.000625 5.43719 0.00000 5.46739 0.036458 0.000000 0.000625 2.97471 0.00000 8.88030 -0.022429 0.000000 -0.022550 15.70951 0.00000 0.53625 0.022429 0.000000 0.022550 22.61625 5.07213 7.93145 -0.022797 -0.011660 -0.010523 15.60943 5.07213 1.37179 0.022797 -0.011660 0.010523 5.83871 3.16861 1.42844 0.022797 0.011660 0.010523 12.84552 3.16861 7.98810 -0.022797 0.011660 -0.010523 9.34211 0.00000 4.70827 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.45675 4.12037 4.73660 -0.000000 0.000000 0.000000 14.22748 4.12037 4.67995 -0.000000 0.000000 -0.000000 19.33218 4.10105 2.26290 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0.012675 0.009189 0.053919 18.48418 6.48302 7.05269 -0.012675 0.009189 -0.053919 8.71346 1.75772 7.10934 -0.012675 -0.009189 -0.053919 9.97077 1.75772 2.30721 0.012675 -0.009189 0.053919 20.19137 1.83036 6.01441 0.064195 -0.029519 -0.051688 18.03431 1.83036 3.28883 -0.064195 -0.029519 0.051688 8.26359 6.41038 3.34548 -0.064195 0.029519 0.051688 10.42064 6.41038 6.07106 0.064195 0.029519 -0.051688 18.96362 1.63812 6.94744 -0.017175 -0.047364 0.104411 19.26206 1.63812 2.35580 0.017175 -0.047364 -0.104411 9.49134 6.60262 2.41245 0.017175 0.047364 -0.104411 9.19289 6.60262 7.00409 -0.017175 0.047364 0.104411 3.67838 2.07495 3.15830 -0.007093 -0.041457 -0.009634 15.00585 2.07495 6.25825 0.007093 -0.041457 0.009634 24.77657 6.16578 6.20159 0.007093 0.041457 0.009634 13.44911 6.16578 3.10165 -0.007093 0.041457 -0.009634 22.25481 3.23455 2.62633 0.018427 -0.000656 0.006255 15.97087 3.23455 6.67691 -0.018427 -0.000656 -0.006255 6.20014 5.00619 6.73357 -0.018427 0.000656 -0.006255 12.48409 5.00619 2.68298 0.018427 0.000656 0.006255 12.91921 0.00000 7.59980 -0.005133 0.000000 0.027505 5.76502 0.00000 1.81675 0.005133 0.000000 -0.027505 12.00314 0.00000 8.91989 0.018364 0.000000 0.005580 6.68108 0.00000 0.49665 -0.018364 0.000000 -0.005580 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8846875913 eV energy without entropy= -688.8846875913 energy(sigma->0) = -688.88468759 d Force = 0.6142138E-02[ 0.537E-02, 0.692E-02] d Energy = 0.6227131E-02-0.850E-04 d Force =-0.1296617E+01[-0.129E+01,-0.130E+01] d Ewald = 0.1911489E+00-0.149E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006227 1 .order -0.006375 -0.007133 -0.005616 (g-gl).g = 0.563E-01 g.g = 0.505E-01 gl.gl = 0.435E-01 g(Force) = 0.490E-01 g(Stress)= 0.147E-02 ortho =-0.212E-02 gamma = 1.29450 trial = 0.14935 opt step = 0.59740 (harmonic = 0.70224) maximal distance =0.01893092 next E = -688.895231 (d E = -0.01677) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4435677E-02 (-0.4212529E+00) number of electron 560.0000080 magnetization augmentation part 35.1445557 magnetization free energy = -0.676819417644E+03 energy without entropy= -0.676819417644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6884312E-02 (-0.9275086E-02) number of electron 560.0000080 magnetization augmentation part 35.1565017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 1.0279 free energy = -0.676826301956E+03 energy without entropy= -0.676826301956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.8905654E-03 (-0.2490872E-03) number of electron 560.0000080 magnetization augmentation part 35.1565017 magnetization free energy = -0.676825411391E+03 energy without entropy= -0.676825411391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4355 2 -35.4355 3 -35.1534 4 -35.1534 5 -35.0667 6 -35.0667 7 -35.0667 8 -35.0667 9 -39.2528 10 -39.6927 11 -39.0535 12 -39.0535 13 -38.9370 14 -38.9370 15 -38.9370 16 -38.9370 17 -95.0078 18 -95.0078 19 -95.0078 20 -95.0078 21 -94.8487 22 -94.8487 23 -94.8487 24 -94.8487 25 -93.9339 26 -93.9339 27 -93.5517 28 -93.5517 29 -93.3028 30 -93.3028 31 -93.3028 32 -93.3028 33 -74.3971 34 -74.3971 35 -74.3971 36 -74.3971 37 -74.4697 38 -74.4697 39 -74.4697 40 -74.4697 41 -74.5083 42 -74.5083 43 -74.5083 44 -74.5083 45 -74.6589 46 -74.6589 47 -74.6589 48 -74.6589 49 -74.5636 50 -74.5636 51 -74.5636 52 -74.5636 53 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-.434E-11 -.199E-10 -.167E-09 0.178E-12 -.405E-12 -.711E-13 -.231E-13 -.888E-14 0.533E-14 -.429E-10 -.407E-10 0.763E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24902 0.00000 3.94791 -0.037871 0.000000 -0.002236 5.44151 0.00000 5.46616 0.037871 0.000000 0.002236 2.97379 0.00000 8.87612 -0.023310 0.000000 -0.023293 15.71675 0.00000 0.53795 0.023310 0.000000 0.023293 22.62425 5.06997 7.92800 -0.021239 -0.010622 -0.013212 15.61428 5.06997 1.37291 0.021239 -0.010622 0.013212 5.84028 3.16656 1.42949 0.021239 0.010622 0.013212 12.85025 3.16656 7.98458 -0.021239 0.010622 -0.013212 9.34527 0.00000 4.70703 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45827 4.11826 4.73532 -0.000000 0.000000 -0.000000 14.23226 4.11826 4.67874 -0.000000 0.000000 -0.000000 19.33795 4.09715 2.26262 -0.003556 0.023477 0.008031 18.90057 4.09715 7.03829 0.003556 0.023477 -0.008031 9.12658 4.13937 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0.00000 1.81321 0.001326 0.000000 -0.009436 12.00912 0.00000 8.91749 -0.002608 0.000000 0.004683 6.68141 0.00000 0.49657 0.002608 0.000000 -0.004683 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8946462593 eV energy without entropy= -688.8946462593 energy(sigma->0) = -688.89464626 d Force = 0.9008671E-02[ 0.192E-02, 0.161E-01] d Energy = 0.9958668E-02-0.950E-03 d Force =-0.3871424E+01[-0.386E+01,-0.389E+01] d Ewald = 0.5972973E+00-0.447E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2830147E-02 (-0.1875990E-01) number of electron 560.0000078 magnetization augmentation part 35.1560690 magnetization free energy = -0.676823471810E+03 energy without entropy= -0.676823471810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1861562E-03 (-0.3380363E-03) number of electron 560.0000078 magnetization augmentation part 35.1560690 magnetization free energy = -0.676823657966E+03 energy without entropy= -0.676823657966E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4412 2 -35.4412 3 -35.1554 4 -35.1554 5 -35.0664 6 -35.0664 7 -35.0664 8 -35.0664 9 -39.2473 10 -39.6951 11 -39.0513 12 -39.0513 13 -38.9358 14 -38.9358 15 -38.9358 16 -38.9358 17 -95.0080 18 -95.0080 19 -95.0080 20 -95.0080 21 -94.8486 22 -94.8486 23 -94.8486 24 -94.8486 25 -93.9350 26 -93.9350 27 -93.5555 28 -93.5555 29 -93.3020 30 -93.3020 31 -93.3020 32 -93.3020 33 -74.3992 34 -74.3992 35 -74.3992 36 -74.3992 37 -74.4670 38 -74.4670 39 -74.4670 40 -74.4670 41 -74.5078 42 -74.5078 43 -74.5078 44 -74.5078 45 -74.6578 46 -74.6578 47 -74.6578 48 -74.6578 49 -74.5643 50 -74.5643 51 -74.5643 52 -74.5643 53 -74.5002 54 -74.5002 55 -74.5002 56 -74.5002 57 -74.5922 58 -74.5922 59 -74.5922 60 -74.5922 61 -74.1655 62 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-.100E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24945 0.00000 3.94763 -0.036116 -0.000000 -0.001927 5.44245 0.00000 5.46589 0.036116 -0.000000 0.001927 2.97358 0.00000 8.87521 -0.021818 -0.000000 -0.022305 15.71832 0.00000 0.53832 0.021818 -0.000000 0.022305 22.62599 5.06950 7.92724 -0.021803 -0.011270 -0.011724 15.61533 5.06950 1.37315 0.021803 -0.011270 0.011724 5.84062 3.16611 1.42972 0.021803 0.011270 0.011724 12.85128 3.16611 7.98381 -0.021803 0.011270 -0.011724 9.34595 0.00000 4.70676 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.45860 4.11780 4.73505 -0.000000 -0.000000 -0.000000 14.23330 4.11780 4.67848 -0.000000 -0.000000 -0.000000 19.33921 4.09631 2.26255 0.001556 0.030768 0.008352 18.90211 4.09631 7.03784 -0.001556 0.030768 -0.008352 9.12740 4.13930 7.09441 -0.001556 -0.030768 -0.008352 9.56450 4.13930 2.31912 0.001556 -0.030768 0.008352 21.01321 5.47343 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-0.006627 -0.000000 0.005973 6.68148 0.00000 0.49655 0.006627 -0.000000 -0.005973 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8948595480 eV energy without entropy= -688.8948595480 energy(sigma->0) = -688.89485955 d Force = 0.1374168E-03[-0.141E-03, 0.416E-03] d Energy = 0.2132887E-03-0.759E-04 d Force =-0.8364064E+00[-0.836E+00,-0.837E+00] d Ewald = 0.1347912E+00-0.971E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.6966369E-02 (-0.5198873E-01) number of electron 560.0000082 magnetization augmentation part 35.1521027 magnetization free energy = -0.676830438179E+03 energy without entropy= -0.676830438179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7753323E-03 (-0.1283053E-02) number of electron 560.0000082 magnetization augmentation part 35.1516822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0721 1.0721 free energy = -0.676831213511E+03 energy without entropy= -0.676831213511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1777803E-03 (-0.5127927E-04) number of electron 560.0000082 magnetization augmentation part 35.1516822 magnetization free energy = -0.676831035731E+03 energy without entropy= -0.676831035731E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4442 2 -35.4442 3 -35.1559 4 -35.1559 5 -35.0665 6 -35.0665 7 -35.0665 8 -35.0665 9 -39.2420 10 -39.6975 11 -39.0487 12 -39.0487 13 -38.9358 14 -38.9358 15 -38.9358 16 -38.9358 17 -95.0120 18 -95.0120 19 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0.00000 5.82433 -0.023016 0.000000 -0.046486 16.57012 0.00000 3.58756 0.023016 0.000000 0.046486 22.94147 6.43021 1.19581 0.026162 0.007339 -0.018357 15.31052 6.43021 8.10172 -0.026162 0.007339 0.018357 5.53293 1.80371 8.15890 -0.026162 -0.007339 0.018357 13.16388 1.80371 1.25299 0.026162 -0.007339 -0.018357 20.16031 3.80705 8.61091 -0.000874 -0.014130 0.002654 18.09169 3.80705 0.68662 0.000874 -0.014130 -0.002654 8.31410 4.42687 0.74380 0.000874 0.014130 -0.002654 10.38272 4.42687 8.66809 -0.000874 0.014130 0.002654 20.60697 4.42160 3.86660 -0.015262 0.006477 -0.086292 17.64502 4.42160 5.43093 0.015262 0.006477 0.086292 7.86743 3.81233 5.48811 0.015262 -0.006477 0.086292 10.82938 3.81233 3.92378 -0.015262 -0.006477 -0.086292 20.46109 5.18971 6.15658 -0.058421 0.031174 0.083022 17.79090 5.18971 3.14094 0.058421 0.031174 -0.083022 8.01331 3.04422 3.19813 0.058421 -0.031174 -0.083022 10.68350 3.04422 6.21377 -0.058421 -0.031174 0.083022 20.57510 6.82010 4.34209 0.087066 -0.063156 -0.035595 17.67689 6.82010 4.95544 -0.087066 -0.063156 0.035595 7.89930 1.41383 5.01262 -0.087066 0.063156 0.035595 10.79751 1.41383 4.39927 0.087066 0.063156 -0.035595 20.10277 1.41743 9.10800 0.032656 0.000575 -0.051742 18.14923 1.41743 0.18953 -0.032656 0.000575 0.051742 8.37164 6.81650 0.24671 -0.032656 -0.000575 0.051742 10.32518 6.81650 9.16518 0.032656 -0.000575 -0.051742 20.96043 3.06040 1.39150 -0.041026 -0.015073 0.074884 17.29156 3.06040 7.90603 0.041026 -0.015073 -0.074884 7.51398 5.17353 7.96321 0.041026 0.015073 -0.074884 11.18284 5.17353 1.44868 -0.041026 0.015073 0.074884 22.50866 5.51701 4.91406 -0.028742 0.073067 -0.060443 15.74333 5.51701 4.38346 0.028742 0.073067 0.060443 5.96574 2.71691 4.44064 0.028742 -0.073067 0.060443 12.73107 2.71691 4.97125 -0.028742 -0.073067 -0.060443 3.39562 2.71006 0.15462 0.030530 -0.012408 -0.057510 15.30119 2.71006 9.25727 -0.030530 -0.012408 0.057510 25.07878 5.52387 9.20009 -0.030530 0.012408 0.057510 13.17321 5.52387 0.09744 0.030530 0.012408 -0.057510 0.69249 0.00000 2.18778 0.060466 0.000000 0.002806 18.00432 0.00000 7.22411 -0.060466 0.000000 -0.002806 9.69126 0.00000 6.77187 -0.027018 0.000000 -0.058469 9.00555 0.00000 2.64002 0.027018 0.000000 0.058469 3.57357 2.88003 6.17609 -0.009917 0.003525 -0.007629 15.12324 2.88003 3.23580 0.009917 0.003525 0.007629 24.90083 5.35390 3.17862 0.009917 -0.003525 0.007629 13.35116 5.35390 6.11891 -0.009917 -0.003525 -0.007629 19.93087 5.91463 1.47407 0.031308 -0.031790 0.029976 18.32112 5.91463 7.82346 -0.031308 -0.031790 -0.029976 8.54353 2.31929 7.88064 -0.031308 0.031790 -0.029976 10.15328 2.31929 1.53125 0.031308 0.031790 0.029976 19.34868 2.23136 6.25757 0.051138 -0.051863 0.020423 18.90332 2.23136 3.03996 -0.051138 -0.051863 -0.020423 9.12573 6.00257 3.09714 -0.051138 0.051863 -0.020423 9.57109 6.00257 6.31475 0.051138 0.051863 0.020423 3.54793 3.04592 3.24023 -0.013479 -0.011609 -0.019469 15.14888 3.04592 6.17166 0.013479 -0.011609 0.019469 24.92647 5.18801 6.11448 0.013479 0.011609 0.019469 13.32552 5.18801 3.18305 -0.013479 0.011609 -0.019469 11.99607 0.00000 7.93560 0.045144 0.000000 0.024815 6.70074 0.00000 1.47629 -0.045144 0.000000 -0.024815 1.68446 0.00000 2.22022 0.026594 0.000000 -0.086387 17.01235 0.00000 7.19167 -0.026594 0.000000 0.086387 0.43701 0.00000 3.13291 0.054209 0.000000 -0.029435 18.25980 0.00000 6.27898 -0.054209 0.000000 0.029435 10.62154 0.00000 7.16623 -0.003104 0.000000 -0.009813 8.07527 0.00000 2.24567 0.003104 0.000000 0.009813 9.09639 0.00000 7.54218 0.070078 0.000000 0.009666 9.60042 0.00000 1.86971 -0.070078 0.000000 -0.009666 4.21782 2.53172 6.86304 0.013431 -0.028687 0.015073 14.47899 2.53172 2.54885 -0.013431 -0.028687 -0.015073 24.25658 5.70220 2.49167 -0.013431 0.028687 -0.015073 13.99541 5.70220 6.80586 0.013431 0.028687 0.015073 3.00730 2.11311 5.93008 0.042207 -0.014960 -0.003361 15.68951 2.11311 3.48181 -0.042207 -0.014960 0.003361 25.46710 6.12082 3.42463 -0.042207 0.014960 0.003361 12.78489 6.12082 5.87290 0.042207 0.014960 -0.003361 20.90472 5.99548 1.29269 -0.025415 -0.014363 0.026372 17.34727 5.99548 8.00484 0.025415 -0.014363 -0.026372 7.56968 2.23844 8.06202 0.025415 0.014363 -0.026372 11.12713 2.23844 1.34987 -0.025415 0.014363 0.026372 19.76424 6.47888 2.25812 0.053411 -0.025089 0.011010 18.48775 6.47888 7.03941 -0.053411 -0.025089 -0.011010 8.71016 1.75505 7.09659 -0.053411 0.025089 -0.011010 9.98665 1.75505 2.31530 0.053411 0.025089 0.011010 20.20388 1.82659 6.00284 0.018493 0.041744 -0.065403 18.04811 1.82659 3.29469 -0.018493 0.041744 0.065403 8.27052 6.40733 3.35187 -0.018493 -0.041744 0.065403 10.42629 6.40733 6.06002 0.018493 -0.041744 -0.065403 18.99235 1.63277 6.94970 -0.003837 0.073841 -0.002102 19.25964 1.63277 2.34783 0.003837 0.073841 0.002102 9.48205 6.60116 2.40501 0.003837 -0.073841 0.002102 9.21477 6.60116 7.00688 -0.003837 -0.073841 -0.002102 3.68045 2.07118 3.15576 -0.013842 0.038331 -0.001150 15.01636 2.07118 6.25613 0.013842 0.038331 0.001150 24.79395 6.16275 6.19895 0.013842 -0.038331 0.001150 13.45804 6.16275 3.09858 -0.013842 -0.038331 -0.001150 22.27089 3.23095 2.62293 -0.006786 0.011861 -0.007330 15.98110 3.23095 6.67460 0.006786 0.011861 0.007330 6.20351 5.00298 6.73178 0.006786 -0.011861 0.007330 12.49330 5.00298 2.68011 -0.006786 -0.011861 -0.007330 12.93001 0.00000 7.60089 0.014372 0.000000 0.001306 5.76680 0.00000 1.81100 -0.014372 0.000000 -0.001306 12.01388 0.00000 8.91586 -0.006650 0.000000 0.023290 6.68293 0.00000 0.49604 0.006650 0.000000 -0.023290 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9027773082 eV energy without entropy= -688.9027773082 energy(sigma->0) = -688.90277731 d Force = 0.7313553E-02[ 0.611E-02, 0.852E-02] d Energy = 0.7917760E-02-0.604E-03 d Force = 0.3213347E+01[ 0.321E+01, 0.322E+01] d Ewald = 0.3666071E+01-0.453E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007918 1 .order -0.008017 -0.009302 -0.006732 (g-gl).g = 0.260E-01 g.g = 0.358E-01 gl.gl = 0.505E-01 g(Force) = 0.337E-01 g(Stress)= 0.204E-02 ortho = 0.464E-03 gamma = 0.51405 trial = 0.25842 opt step = 0.93531 (harmonic = 0.93531) maximal distance =0.01844580 next E = -688.911693 (d E = -0.01683) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1448015E-02 (-0.3563502E+00) number of electron 560.0000090 magnetization augmentation part 35.1323181 magnetization free energy = -0.676832661526E+03 energy without entropy= -0.676832661526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5454583E-02 (-0.8924615E-02) number of electron 560.0000090 magnetization augmentation part 35.1330149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0444 1.0444 free energy = -0.676838116109E+03 energy without entropy= -0.676838116109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1122644E-02 (-0.3777297E-03) number of electron 560.0000090 magnetization augmentation part 35.1288146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 1.0506 1.8352 free energy = -0.676836993466E+03 energy without entropy= -0.676836993466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3068837E-03 (-0.1462718E-03) number of electron 560.0000090 magnetization augmentation part 35.1288146 magnetization free energy = -0.676836686582E+03 energy without entropy= -0.676836686582E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4398 2 -35.4398 3 -35.1465 4 -35.1465 5 -35.0618 6 -35.0618 7 -35.0618 8 -35.0618 9 -39.2303 10 -39.6980 11 -39.0404 12 -39.0404 13 -38.9402 14 -38.9402 15 -38.9402 16 -38.9402 17 -95.0280 18 -95.0280 19 -95.0280 20 -95.0280 21 -94.8533 22 -94.8533 23 -94.8533 24 -94.8533 25 -93.9316 26 -93.9316 27 -93.5741 28 -93.5741 29 -93.2979 30 -93.2979 31 -93.2979 32 -93.2979 33 -74.4187 34 -74.4187 35 -74.4187 36 -74.4187 37 -74.4837 38 -74.4837 39 -74.4837 40 -74.4837 41 -74.5507 42 -74.5507 43 -74.5507 44 -74.5507 45 -74.6457 46 -74.6457 47 -74.6457 48 -74.6457 49 -74.5544 50 -74.5544 51 -74.5544 52 -74.5544 53 -74.5156 54 -74.5156 55 -74.5156 56 -74.5156 57 -74.5854 58 -74.5854 59 -74.5854 60 -74.5854 61 -74.1453 62 -74.1453 63 -74.1453 64 -74.1453 65 -75.9716 66 -75.9716 67 -75.4202 68 -75.4202 69 -75.2431 70 -75.2431 71 -75.2431 72 -75.2431 73 -74.8444 74 -74.8445 75 -74.8444 76 -74.8445 77 -75.1964 78 -75.1964 79 -75.1964 80 -75.1964 81 -75.1058 82 -75.1058 83 -75.1058 84 -75.1058 85 -75.2969 86 -75.2969 87 -39.1142 88 -39.1142 89 -39.8188 90 -39.8188 91 -38.2484 92 -38.2484 93 -39.5893 94 -39.5893 95 -38.3530 96 -38.3531 97 -38.3530 98 -38.3531 99 -38.8474 100 -38.8475 101 -38.8474 102 -38.8475 103 -38.1396 104 -38.1398 105 -38.1396 106 -38.1398 107 -38.7027 108 -38.7027 109 -38.7027 110 -38.7027 111 -38.8390 112 -38.8391 113 -38.8390 114 -38.8391 115 -38.8840 116 -38.8839 117 -38.8840 118 -38.8839 119 -38.6943 120 -38.6942 121 -38.6943 122 -38.6942 123 -38.3750 124 -38.3751 125 -38.3750 126 -38.3751 127 -38.7767 128 -38.7767 129 -38.9633 130 -38.9633 E-fermi : -0.3184 XC(G=0): -8.5167 alpha+bet : -7.6839 Fermi energy: -0.3184068476 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1580 2.00000 2 -28.1580 2.00000 3 -27.8807 2.00000 4 -27.8806 2.00000 5 -27.7922 2.00000 6 -27.7921 2.00000 7 -27.7854 2.00000 8 -27.7854 2.00000 9 -23.4364 2.00000 10 -23.4269 2.00000 11 -23.3696 2.00000 12 -23.3668 2.00000 13 -23.2617 2.00000 14 -23.2549 2.00000 15 -23.1998 2.00000 16 -23.1944 2.00000 17 -20.6976 2.00000 18 -20.6889 2.00000 19 -20.3304 2.00000 20 -20.3153 2.00000 21 -19.9425 2.00000 22 -19.9410 2.00000 23 -19.9396 2.00000 24 -19.9237 2.00000 25 -19.8586 2.00000 26 -19.8583 2.00000 27 -19.8331 2.00000 28 -19.8331 2.00000 29 -19.8191 2.00000 30 -19.8159 2.00000 31 -19.7865 2.00000 32 -19.7786 2.00000 33 -19.7220 2.00000 34 -19.7167 2.00000 35 -19.6077 2.00000 36 -19.5990 2.00000 37 -19.4893 2.00000 38 -19.4892 2.00000 39 -19.2871 2.00000 40 -19.2497 2.00000 41 -19.2169 2.00000 42 -19.2161 2.00000 43 -19.2025 2.00000 44 -19.1930 2.00000 45 -19.1839 2.00000 46 -19.1834 2.00000 47 -19.1571 2.00000 48 -19.1281 2.00000 49 -19.1174 2.00000 50 -19.0979 2.00000 51 -19.0964 2.00000 52 -19.0766 2.00000 53 -19.0763 2.00000 54 -19.0536 2.00000 55 -19.0281 2.00000 56 -19.0083 2.00000 57 -19.0014 2.00000 58 -18.9945 2.00000 59 -18.9318 2.00000 60 -18.9175 2.00000 61 -18.8739 2.00000 62 -18.8595 2.00000 63 -13.5633 2.00000 64 -13.5624 2.00000 65 -13.1058 2.00000 66 -13.1056 2.00000 67 -13.0243 2.00000 68 -13.0221 2.00000 69 -12.9004 2.00000 70 -12.8993 2.00000 71 -11.6700 2.00000 72 -11.6699 2.00000 73 -11.6563 2.00000 74 -11.6542 2.00000 75 -11.6316 2.00000 76 -11.6316 2.00000 77 -11.4160 2.00000 78 -11.4123 2.00000 79 -11.3904 2.00000 80 -11.3881 2.00000 81 -11.3828 2.00000 82 -11.3775 2.00000 83 -11.3706 2.00000 84 -11.3659 2.00000 85 -11.3341 2.00000 86 -11.3321 2.00000 87 -11.2996 2.00000 88 -11.2977 2.00000 89 -11.2872 2.00000 90 -11.2869 2.00000 91 -11.2841 2.00000 92 -11.2795 2.00000 93 -11.2665 2.00000 94 -11.2654 2.00000 95 -9.5859 2.00000 96 -9.4046 2.00000 97 -9.3436 2.00000 98 -9.2665 2.00000 99 -9.1639 2.00000 100 -8.9732 2.00000 101 -8.9608 2.00000 102 -8.8299 2.00000 103 -8.4684 2.00000 104 -8.4413 2.00000 105 -8.2684 2.00000 106 -8.2404 2.00000 107 -7.9227 2.00000 108 -7.9125 2.00000 109 -7.8925 2.00000 110 -7.8276 2.00000 111 -7.7551 2.00000 112 -7.7416 2.00000 113 -7.6725 2.00000 114 -7.6669 2.00000 115 -7.6316 2.00000 116 -7.6272 2.00000 117 -7.6083 2.00000 118 -7.5727 2.00000 119 -7.5317 2.00000 120 -7.5264 2.00000 121 -7.4676 2.00000 122 -7.4089 2.00000 123 -7.4028 2.00000 124 -7.2794 2.00000 125 -7.1772 2.00000 126 -7.1148 2.00000 127 -7.0755 2.00000 128 -7.0411 2.00000 129 -6.9036 2.00000 130 -6.8410 2.00000 131 -6.7160 2.00000 132 -6.7116 2.00000 133 -6.7090 2.00000 134 -6.6750 2.00000 135 -6.6641 2.00000 136 -6.5794 2.00000 137 -6.5389 2.00000 138 -6.4587 2.00000 139 -6.4112 2.00000 140 -6.3693 2.00000 141 -6.3513 2.00000 142 -6.3334 2.00000 143 -6.2488 2.00000 144 -6.2396 2.00000 145 -6.1067 2.00000 146 -6.0860 2.00000 147 -5.9127 2.00000 148 -5.8597 2.00000 149 -5.6612 2.00000 150 -5.6554 2.00000 151 -5.5781 2.00000 152 -5.4858 2.00000 153 -5.4297 2.00000 154 -5.4228 2.00000 155 -5.0798 2.00000 156 -5.0181 2.00000 157 -5.0028 2.00000 158 -4.8109 2.00000 159 -4.8075 2.00000 160 -4.7757 2.00000 161 -4.7633 2.00000 162 -4.5900 2.00000 163 -4.5565 2.00000 164 -4.5125 2.00000 165 -4.3917 2.00000 166 -4.3469 2.00000 167 -4.2021 2.00000 168 -4.1978 2.00000 169 -4.0145 2.00000 170 -3.8886 2.00000 171 -3.7356 2.00000 172 -3.7207 2.00000 173 -3.6212 2.00000 174 -3.6209 2.00000 175 -3.6069 2.00000 176 -3.5862 2.00000 177 -3.5800 2.00000 178 -3.5118 2.00000 179 -3.5007 2.00000 180 -3.4838 2.00000 181 -3.4432 2.00000 182 -3.4083 2.00000 183 -3.3605 2.00000 184 -3.3468 2.00000 185 -3.3408 2.00000 186 -3.3121 2.00000 187 -3.2638 2.00000 188 -3.2220 2.00000 189 -3.2082 2.00000 190 -3.1524 2.00000 191 -3.1350 2.00000 192 -3.1233 2.00000 193 -3.1184 2.00000 194 -3.1021 2.00000 195 -3.0597 2.00000 196 -2.9846 2.00000 197 -2.9771 2.00000 198 -2.9607 2.00000 199 -2.9343 2.00000 200 -2.9148 2.00000 201 -2.8672 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0.024045 18.33092 5.91093 7.81534 -0.026857 -0.005711 -0.024045 8.54578 2.31858 7.87414 -0.026857 0.005711 -0.024045 10.16389 2.31858 1.53348 0.026857 0.005711 0.024045 19.36430 2.23189 6.25393 0.122751 -0.155117 0.029628 18.91565 2.23189 3.03609 -0.122751 -0.155117 -0.029628 9.13051 5.99762 3.09489 -0.122751 0.155117 -0.029628 9.57916 5.99762 6.31272 0.122751 0.155117 0.029628 3.54891 3.04398 3.23816 0.040859 0.023539 0.025402 15.16077 3.04398 6.16946 -0.040859 0.023539 -0.025402 24.94591 5.18553 6.11066 -0.040859 -0.023539 -0.025402 13.33405 5.18553 3.17936 0.040859 -0.023539 0.025402 12.00664 0.00000 7.93374 -0.014890 -0.000000 -0.026152 6.70303 0.00000 1.47387 0.014890 -0.000000 0.026152 1.69104 0.00000 2.21240 -0.088703 -0.000000 -0.096272 17.01863 0.00000 7.19522 0.088703 -0.000000 0.096272 0.45019 0.00000 3.13096 0.008527 -0.000000 0.088974 18.25949 0.00000 6.27665 -0.008527 -0.000000 -0.088974 10.63293 0.00000 7.15696 -0.078283 -0.000000 -0.020708 8.07674 0.00000 2.25065 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1.82506 5.99260 -0.066384 0.089120 -0.039959 18.06080 1.82506 3.29742 0.066384 0.089120 0.039959 8.27566 6.40446 3.35622 0.066384 -0.089120 0.039959 10.43401 6.40446 6.05140 -0.066384 -0.089120 -0.039959 19.01371 1.63145 6.94910 0.009533 0.103641 -0.040973 19.26624 1.63145 2.34091 -0.009533 0.103641 0.040973 9.48110 6.59806 2.39971 -0.009533 -0.103641 0.040973 9.22857 6.59806 7.00790 0.009533 -0.103641 -0.040973 3.68220 2.07038 3.15421 -0.010078 -0.004609 -0.007751 15.02747 2.07038 6.25341 0.010078 -0.004609 0.007751 24.81261 6.15914 6.19461 0.010078 0.004609 0.007751 13.46734 6.15914 3.09541 -0.010078 0.004609 -0.007751 22.28821 3.22896 2.61837 -0.053558 0.021469 -0.033829 15.99174 3.22896 6.67165 0.053558 0.021469 0.033829 6.20660 5.00055 6.73045 0.053558 -0.021469 0.033829 12.50307 5.00055 2.67717 -0.053558 -0.021469 -0.033829 12.93982 0.00000 7.60039 0.056679 -0.000000 -0.013821 5.76985 0.00000 1.80722 -0.056679 -0.000000 0.013821 12.02294 0.00000 8.91293 -0.006910 -0.000000 0.072446 6.68673 0.00000 0.49468 0.006910 -0.000000 -0.072446 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9098363283 eV energy without entropy= -688.9098363283 energy(sigma->0) = -688.90983633 d Force = 0.6671282E-02[-0.265E-02, 0.160E-01] d Energy = 0.7059020E-02-0.388E-03 d Force = 0.8386983E+01[ 0.837E+01, 0.841E+01] d Ewald = 0.9570810E+01-0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2440671E-02 (-0.2207060E-01) number of electron 560.0000091 magnetization augmentation part 35.1271954 magnetization free energy = -0.676839434137E+03 energy without entropy= -0.676839434137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3545293E-03 (-0.5452321E-03) number of electron 560.0000091 magnetization augmentation part 35.1271954 magnetization free energy = -0.676839788666E+03 energy without entropy= -0.676839788666E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4380 2 -35.4380 3 -35.1438 4 -35.1438 5 -35.0598 6 -35.0598 7 -35.0598 8 -35.0598 9 -39.2299 10 -39.6976 11 -39.0395 12 -39.0395 13 -38.9411 14 -38.9411 15 -38.9411 16 -38.9411 17 -95.0255 18 -95.0255 19 -95.0255 20 -95.0255 21 -94.8507 22 -94.8507 23 -94.8507 24 -94.8507 25 -93.9300 26 -93.9300 27 -93.5729 28 -93.5729 29 -93.2968 30 -93.2968 31 -93.2968 32 -93.2968 33 -74.4139 34 -74.4139 35 -74.4139 36 -74.4139 37 -74.4948 38 -74.4948 39 -74.4948 40 -74.4948 41 -74.5558 42 -74.5558 43 -74.5558 44 -74.5558 45 -74.6389 46 -74.6389 47 -74.6389 48 -74.6389 49 -74.5483 50 -74.5483 51 -74.5483 52 -74.5483 53 -74.5198 54 -74.5198 55 -74.5198 56 -74.5198 57 -74.5821 58 -74.5821 59 -74.5821 60 -74.5821 61 -74.1521 62 -74.1520 63 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2.00000 252 -1.1152 2.00000 253 -1.1124 2.00000 254 -1.1080 2.00000 255 -1.0902 2.00000 256 -1.0601 2.00000 257 -1.0314 2.00000 258 -1.0249 2.00000 259 -1.0243 2.00000 260 -1.0089 2.00000 261 -1.0019 2.00000 262 -0.9829 2.00000 263 -0.9754 2.00000 264 -0.9666 2.00000 265 -0.9292 2.00000 266 -0.9245 2.00000 267 -0.8854 2.00000 268 -0.8845 2.00000 269 -0.8669 2.00000 270 -0.8649 2.00000 271 -0.8444 2.00000 272 -0.8354 2.00000 273 -0.8102 2.00000 274 -0.8043 2.00000 275 -0.7044 2.00000 276 -0.6792 2.00000 277 -0.6751 2.00000 278 -0.6703 2.00000 279 -0.5889 2.00000 280 -0.5656 2.00000 281 4.3371 0.00000 282 5.3052 0.00000 283 5.5928 0.00000 284 5.9719 0.00000 285 6.1141 0.00000 286 6.2800 0.00000 287 6.3065 0.00000 288 6.4163 0.00000 289 6.4287 0.00000 290 6.4760 0.00000 291 6.8228 0.00000 292 6.8337 0.00000 293 6.8765 0.00000 294 6.9824 0.00000 295 7.0689 0.00000 296 7.1221 0.00000 297 7.1937 0.00000 298 7.2282 0.00000 299 7.3419 0.00000 300 7.3857 0.00000 301 7.4794 0.00000 302 7.4928 0.00000 303 7.5047 0.00000 304 7.5879 0.00000 305 7.6102 0.00000 306 7.6409 0.00000 307 7.6721 0.00000 308 7.7139 0.00000 309 7.7539 0.00000 310 7.7715 0.00000 311 7.8306 0.00000 312 7.8568 0.00000 313 7.8755 0.00000 314 7.9236 0.00000 315 7.9828 0.00000 316 8.0083 0.00000 317 8.0248 0.00000 318 8.0284 0.00000 319 8.0404 0.00000 320 8.0504 0.00000 321 8.0691 0.00000 322 8.0716 0.00000 323 8.1816 0.00000 324 8.2335 0.00000 325 8.2453 0.00000 326 8.2505 0.00000 327 8.2863 0.00000 328 8.2985 0.00000 329 8.3044 0.00000 330 8.4532 0.00000 331 8.4937 0.00000 332 8.5271 0.00000 333 8.5377 0.00000 334 8.5482 0.00000 335 8.5966 0.00000 336 8.6176 0.00000 337 8.6592 0.00000 338 8.6598 0.00000 339 8.6749 0.00000 340 8.6770 0.00000 341 8.7654 0.00000 342 8.7726 0.00000 343 8.7726 0.00000 344 8.7769 0.00000 345 8.8876 0.00000 346 8.8940 0.00000 347 8.9119 0.00000 348 8.9159 0.00000 349 8.9581 0.00000 350 8.9726 0.00000 351 8.9916 0.00000 352 9.0357 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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1.82492 5.98996 -0.058673 0.084067 -0.039753 18.06298 1.82492 3.29789 0.058673 0.084067 0.039753 8.27659 6.40332 3.35720 0.058673 -0.084067 0.039753 10.43498 6.40332 6.04927 -0.058673 -0.084067 -0.039753 19.01753 1.63141 6.94862 0.008711 0.095302 -0.036318 19.26682 1.63141 2.33922 -0.008711 0.095302 0.036318 9.48043 6.59683 2.39854 -0.008711 -0.095302 0.036318 9.23114 6.59683 7.00793 0.008711 -0.095302 -0.036318 3.68235 2.07011 3.15381 -0.008897 -0.013246 -0.008535 15.02922 2.07011 6.25265 0.008897 -0.013246 0.008535 24.81561 6.15813 6.19334 0.008897 0.013246 0.008535 13.46874 6.15813 3.09450 -0.008897 0.013246 -0.008535 22.29089 3.22847 2.61693 -0.054798 0.021915 -0.034521 15.99347 3.22847 6.67091 0.054798 0.021915 0.034521 6.20707 4.99977 6.73022 0.054798 -0.021915 0.034521 12.50449 4.99977 2.67624 -0.054798 -0.021915 -0.034521 12.94148 0.00000 7.60011 0.061019 -0.000000 -0.015040 5.77008 0.00000 1.80636 -0.061019 -0.000000 0.015040 12.02426 0.00000 8.91240 -0.006492 -0.000000 0.070557 6.68730 0.00000 0.49407 0.006492 -0.000000 -0.070557 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9141274157 eV energy without entropy= -688.9141274157 energy(sigma->0) = -688.91412742 d Force = 0.4114996E-02[ 0.395E-02, 0.428E-02] d Energy = 0.4291087E-02-0.176E-03 d Force = 0.9734535E-01[ 0.972E-01, 0.975E-01] d Ewald = 0.7670978E+00-0.670E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004291 1 .order -0.004218 -0.004356 -0.004080 (g-gl).g = 0.862E-01 g.g = 0.812E-01 gl.gl = 0.358E-01 g(Force) = 0.785E-01 g(Stress)= 0.266E-02 ortho =-0.452E-02 gamma = 2.41099 trial = 0.06196 opt step = 0.24783 (harmonic = 0.97670) maximal distance =0.01188587 next E = -688.944174 (d E = -0.03434) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4405904E-02 (-0.1977470E+00) number of electron 560.0000095 magnetization augmentation part 35.1246614 magnetization free energy = -0.676843840041E+03 energy without entropy= -0.676843840041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2989379E-02 (-0.4509847E-02) number of electron 560.0000095 magnetization augmentation part 35.1293754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 0.9864 free energy = -0.676846829420E+03 energy without entropy= -0.676846829420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.5246569E-03 (-0.1286848E-03) number of electron 560.0000095 magnetization augmentation part 35.1293754 magnetization free energy = -0.676846304763E+03 energy without entropy= -0.676846304763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4367 2 -35.4367 3 -35.1404 4 -35.1404 5 -35.0575 6 -35.0575 7 -35.0575 8 -35.0575 9 -39.2345 10 -39.6995 11 -39.0421 12 -39.0421 13 -38.9353 14 -38.9353 15 -38.9353 16 -38.9353 17 -95.0280 18 -95.0280 19 -95.0280 20 -95.0280 21 -94.8504 22 -94.8504 23 -94.8504 24 -94.8504 25 -93.9282 26 -93.9282 27 -93.5692 28 -93.5692 29 -93.2965 30 -93.2965 31 -93.2965 32 -93.2965 33 -74.3997 34 -74.3997 35 -74.3997 36 -74.3997 37 -74.4949 38 -74.4949 39 -74.4949 40 -74.4949 41 -74.5566 42 -74.5566 43 -74.5566 44 -74.5566 45 -74.6376 46 -74.6376 47 -74.6376 48 -74.6376 49 -74.5454 50 -74.5454 51 -74.5454 52 -74.5454 53 -74.5232 54 -74.5232 55 -74.5232 56 -74.5232 57 -74.5893 58 -74.5893 59 -74.5893 60 -74.5893 61 -74.1619 62 -74.1618 63 -74.1619 64 -74.1618 65 -75.9560 66 -75.9560 67 -75.4253 68 -75.4253 69 -75.2374 70 -75.2374 71 -75.2374 72 -75.2374 73 -74.8433 74 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0.00000 310 7.7657 0.00000 311 7.8262 0.00000 312 7.8534 0.00000 313 7.8747 0.00000 314 7.9179 0.00000 315 7.9763 0.00000 316 8.0059 0.00000 317 8.0249 0.00000 318 8.0301 0.00000 319 8.0357 0.00000 320 8.0477 0.00000 321 8.0677 0.00000 322 8.0718 0.00000 323 8.1827 0.00000 324 8.2331 0.00000 325 8.2504 0.00000 326 8.2512 0.00000 327 8.2855 0.00000 328 8.2967 0.00000 329 8.3053 0.00000 330 8.4512 0.00000 331 8.4961 0.00000 332 8.5275 0.00000 333 8.5324 0.00000 334 8.5446 0.00000 335 8.5946 0.00000 336 8.6075 0.00000 337 8.6562 0.00000 338 8.6620 0.00000 339 8.6754 0.00000 340 8.6835 0.00000 341 8.7552 0.00000 342 8.7719 0.00000 343 8.7774 0.00000 344 8.7796 0.00000 345 8.8866 0.00000 346 8.8975 0.00000 347 8.9013 0.00000 348 8.9120 0.00000 349 8.9550 0.00000 350 8.9705 0.00000 351 8.9865 0.00000 352 9.0315 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1548 2.00000 2 -28.1548 2.00000 3 -27.8747 2.00000 4 -27.8747 2.00000 5 -27.7879 2.00000 6 -27.7879 2.00000 7 -27.7812 2.00000 8 -27.7812 2.00000 9 -23.4307 2.00000 10 -23.4230 2.00000 11 -23.3657 2.00000 12 -23.3610 2.00000 13 -23.2532 2.00000 14 -23.2454 2.00000 15 -23.1910 2.00000 16 -23.1867 2.00000 17 -20.6851 2.00000 18 -20.6763 2.00000 19 -20.3279 2.00000 20 -20.3128 2.00000 21 -19.9540 2.00000 22 -19.9409 2.00000 23 -19.9335 2.00000 24 -19.9318 2.00000 25 -19.8711 2.00000 26 -19.8614 2.00000 27 -19.8285 2.00000 28 -19.8278 2.00000 29 -19.8164 2.00000 30 -19.8144 2.00000 31 -19.7879 2.00000 32 -19.7848 2.00000 33 -19.7179 2.00000 34 -19.7176 2.00000 35 -19.6112 2.00000 36 -19.6037 2.00000 37 -19.4944 2.00000 38 -19.4928 2.00000 39 -19.2833 2.00000 40 -19.2550 2.00000 41 -19.2219 2.00000 42 -19.2163 2.00000 43 -19.1950 2.00000 44 -19.1853 2.00000 45 -19.1820 2.00000 46 -19.1780 2.00000 47 -19.1391 2.00000 48 -19.1361 2.00000 49 -19.1140 2.00000 50 -19.0870 2.00000 51 -19.0787 2.00000 52 -19.0638 2.00000 53 -19.0572 2.00000 54 -19.0549 2.00000 55 -19.0247 2.00000 56 -18.9990 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occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.011 -0.041 0.000 0.012 0.041 0.000 -0.000 0.001 -0.000 0.000 -0.005 0.211 0.000 0.063 0.056 0.000 -0.056 -0.035 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 3.218 0.000 0.000 -1.215 0.000 0.000 0.039 0.008 0.000 0.000 0.000 -0.011 0.063 0.000 3.149 -0.002 0.000 -1.174 0.009 0.000 0.000 0.029 -0.010 -0.009 -0.041 0.056 0.000 -0.002 3.191 0.000 0.009 -1.201 0.000 0.000 -0.025 -0.016 0.001 0.000 0.000 -1.215 0.000 0.000 1.225 0.000 0.000 -0.030 -0.008 0.000 0.000 0.000 0.012 -0.056 0.000 -1.174 0.009 0.000 1.209 -0.016 0.000 0.000 -0.023 0.012 0.008 0.041 -0.035 0.000 0.009 -1.201 0.000 -0.016 1.223 -0.000 0.000 0.020 0.014 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 0.008 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 0.029 -0.025 0.000 -0.023 0.020 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.000 0.000 -0.010 -0.016 0.000 0.012 0.014 0.000 0.000 0.002 0.003 -0.000 0.000 0.000 0.000 -0.009 0.001 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: 2907401 Edisp (eV): -12.07790 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.39840 1126.39840 1126.39840 Ewald -5040.90962 -7884.06202 -7686.27213 0.00000 -0.00000 356.20338 Hartree 6000.01619 4071.11971 4273.50939 0.00005 0.00009 321.52219 E(xc) -2507.20633 -2512.60008 -2511.71194 0.00032 0.00002 0.62457 Local -9167.43947 -4603.47006 -4943.64396 0.00320 -0.00012 -695.79242 n-local -683.86839 -690.82529 -691.66565 0.00293 -0.00436 -1.88277 augment 154.62456 167.35920 162.48794 -0.00208 -0.00038 1.98697 Kinetic 10130.23147 10338.05470 10284.13047 0.06938 0.00225 16.42986 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.18082 -13.64877 -13.91089 -0.00000 0.00000 0.39462 ------------------------------------------------------------------------------------- Total -1.33401 -1.67420 -0.67837 0.00000 0.00000 -0.51360 in kB -1.39423 -1.74979 -0.70899 0.00000 0.00000 -0.53679 external pressure = -1.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1532.97 direct lattice vectors reciprocal lattice vectors 19.580304624 0.000000000 -0.121712064 0.051100511 -0.060794555 0.004630319 9.790152312 8.224420790 -0.060856032 0.000000000 0.121589109 0.000000000 -0.863055425 0.000000000 9.524738049 0.000652989 0.000000000 0.105048933 length of vectors 19.580682904 12.786394452 9.563759699 0.079553001 0.121589109 0.105050962 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.49221 0.005887 -0.000000 -0.060856 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9242093082 eV energy without entropy= -688.9242093082 energy(sigma->0) = -688.92420931 d Force = 0.1009272E-01[ 0.833E-02, 0.119E-01] d Energy = 0.1008189E-01 0.108E-04 d Force = 0.2899763E+00[ 0.289E+00, 0.291E+00] d Ewald = 0.2302737E+01-0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9867692E-02 (-0.7869569E+00) number of electron 560.0000095 magnetization augmentation part 35.1197843 magnetization free energy = -0.676836961728E+03 energy without entropy= -0.676836961728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1219007E-01 (-0.1802039E-01) number of electron 560.0000095 magnetization augmentation part 35.1295155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.676849151796E+03 energy without entropy= -0.676849151796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1674139E-02 (-0.5948707E-03) number of electron 560.0000095 magnetization augmentation part 35.1287464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 1.0661 1.6604 free energy = -0.676847477657E+03 energy without entropy= -0.676847477657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.5153271E-03 (-0.2788507E-03) number of electron 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-0.027303 0.039488 12.51730 4.99273 2.66793 -0.076028 -0.027303 -0.039488 12.95646 0.00000 7.59757 0.094029 -0.000000 -0.023780 5.77216 0.00000 1.79857 -0.094029 -0.000000 0.023780 12.03619 0.00000 8.90764 -0.004728 -0.000000 0.040596 6.69242 0.00000 0.48851 0.004728 -0.000000 -0.040596 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9319875672 eV energy without entropy= -688.9319875672 energy(sigma->0) = -688.93198757 d Force = 0.7662518E-02[-0.135E-02, 0.167E-01] d Energy = 0.7778259E-02-0.116E-03 d Force = 0.5707613E+00[ 0.565E+00, 0.576E+00] d Ewald = 0.4611774E+01-0.404E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3518885E-02 (-0.7037410E-01) number of electron 560.0000095 magnetization augmentation part 35.1295036 magnetization free energy = -0.676850996542E+03 energy without entropy= -0.676850996542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1337132E-02 (-0.1720807E-02) number of electron 560.0000095 magnetization augmentation part 35.1351731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.2708 free energy = -0.676852333673E+03 energy without entropy= -0.676852333673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2108125E-03 (-0.6359509E-04) number of electron 560.0000095 magnetization augmentation part 35.1351731 magnetization free energy = -0.676852122861E+03 energy without entropy= -0.676852122861E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-.504E+02 -.103E+02 -.240E+02 0.660E+01 0.159E+01 0.397E+01 -.204E-02 -.301E-04 -.115E-02 -.597E+02 -.486E-05 0.176E+02 0.669E+02 0.131E-11 -.204E+02 -.707E+01 -.424E-21 0.273E+01 0.184E-02 0.246E-06 -.117E-02 0.597E+02 0.486E-05 -.176E+02 -.669E+02 -.121E-11 0.204E+02 0.707E+01 0.424E-21 -.273E+01 -.184E-02 -.246E-06 0.117E-02 0.917E+01 -.239E-06 -.811E+02 -.929E+01 0.112E-11 0.893E+02 0.113E+00 0.000E+00 -.817E+01 -.165E-02 0.226E-06 0.230E-02 -.917E+01 0.239E-06 0.811E+02 0.929E+01 -.112E-11 -.893E+02 -.113E+00 0.000E+00 0.817E+01 0.165E-02 -.226E-06 -.230E-02 ----------------------------------------------------------------------------------------------- -.177E-09 -.152E-09 -.588E-11 0.469E-12 -.623E-12 -.242E-12 0.231E-13 0.533E-14 0.178E-13 0.252E-10 0.186E-10 -.201E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26503 0.00000 3.93373 -0.021624 -0.000000 -0.007234 5.46493 0.00000 5.45981 0.021624 -0.000000 0.007234 2.96396 0.00000 8.85930 -0.012357 -0.000000 -0.026127 15.76599 0.00000 0.53424 0.012357 -0.000000 0.026127 22.67283 5.05611 7.89869 -0.008868 -0.008666 -0.006528 15.65447 5.05611 1.36579 0.008868 -0.008666 0.006528 5.85580 3.15872 1.43032 0.008868 0.008666 0.006528 12.87415 3.15872 7.96322 -0.008868 0.008666 -0.006528 9.36498 0.00000 4.69677 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.46564 4.10741 4.72904 0.000000 -0.000000 0.000000 14.26431 4.10741 4.66451 0.000000 -0.000000 0.000000 19.38291 4.08552 2.24637 -0.010417 0.001008 -0.039307 18.94439 4.08552 7.01811 0.010417 0.001008 0.039307 9.14572 4.12930 7.08264 0.010417 -0.001008 0.039307 9.58424 4.12930 2.31090 -0.010417 -0.001008 -0.039307 21.05562 5.44755 4.79360 0.002483 0.076530 -0.027537 17.27168 5.44755 4.47088 -0.002483 0.076530 0.027537 7.47300 2.76727 4.53541 -0.002483 -0.076530 0.027537 11.25695 2.76727 4.85813 0.002483 -0.076530 -0.027537 16.79698 2.75382 9.25647 0.068428 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3.90598 0.032604 -0.005106 0.142612 20.49387 5.17800 6.14317 0.078274 0.016594 -0.177057 17.83343 5.17800 3.12131 -0.078274 0.016594 0.177057 8.03476 3.03682 3.18584 -0.078274 -0.016594 0.177057 10.69519 3.03682 6.20770 0.078274 -0.016594 -0.177057 20.61777 6.79586 4.31442 -0.034893 0.010664 0.005021 17.70953 6.79586 4.95007 0.034893 0.010664 -0.005021 7.91085 1.41896 5.01460 0.034893 -0.010664 -0.005021 10.81910 1.41896 4.37895 -0.034893 -0.010664 0.005021 20.14486 1.41554 9.08162 -0.010472 -0.019354 0.033005 18.18243 1.41554 0.18286 0.010472 -0.019354 -0.033005 8.38376 6.79928 0.24739 0.010472 0.019354 -0.033005 10.34619 6.79928 9.14615 -0.010472 0.019354 0.033005 21.00691 3.05176 1.38234 0.050791 -0.055325 -0.053767 17.32038 3.05176 7.88214 -0.050791 -0.055325 0.053767 7.52171 5.16306 7.94667 -0.050791 0.055325 0.053767 11.20824 5.16306 1.44687 0.050791 0.055325 -0.053767 22.54730 5.50481 4.88940 -0.071765 -0.053105 0.017733 15.78000 5.50481 4.37508 0.071765 -0.053105 -0.017733 5.98133 2.71001 4.43961 0.071765 0.053105 -0.017733 12.74862 2.71001 4.95393 -0.071765 0.053105 0.017733 3.40464 2.70743 0.14450 -0.044296 0.008765 0.049767 15.32531 2.70743 9.24905 0.044296 0.008765 -0.049767 25.12399 5.50739 9.18452 0.044296 -0.008765 -0.049767 13.20331 5.50739 0.07997 -0.044296 -0.008765 0.049767 0.71185 0.00000 2.17759 0.035917 -0.000000 -0.012697 18.01810 0.00000 7.21595 -0.035917 -0.000000 0.012697 9.71468 0.00000 6.75071 0.063743 -0.000000 0.004040 9.01528 0.00000 2.64283 -0.063743 -0.000000 -0.004040 3.57433 2.87253 6.17162 0.055325 -0.038494 0.013642 15.15562 2.87253 3.22192 -0.055325 -0.038494 -0.013642 24.95430 5.34229 3.15739 -0.055325 0.038494 -0.013642 13.37300 5.34229 6.10709 0.055325 0.038494 0.013642 19.98400 5.89898 1.47354 -0.026075 0.005055 -0.028062 18.34330 5.89898 7.79095 0.026075 0.005055 0.028062 8.54462 2.31584 7.85548 0.026075 -0.005055 0.028062 10.18533 2.31584 1.53806 -0.026075 -0.005055 -0.028062 19.39621 2.22652 6.24228 0.009355 -0.013902 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1.63118 6.94298 0.001804 0.000507 0.019449 19.27115 1.63118 2.32151 -0.001804 0.000507 -0.019449 9.47248 6.58364 2.38604 -0.001804 -0.000507 -0.019449 9.25747 6.58364 7.00751 0.001804 -0.000507 0.019449 3.68365 2.06654 3.14923 -0.001870 -0.040059 -0.007772 15.04630 2.06654 6.24431 0.001870 -0.040059 0.007772 24.84497 6.14828 6.17978 0.001870 0.040059 0.007772 13.48233 6.14828 3.08471 -0.001870 0.040059 -0.007772 22.31641 3.22352 2.60156 -0.037564 0.022103 -0.016466 16.01089 3.22352 6.66292 0.037564 0.022103 0.016466 6.21222 4.99130 6.72745 0.037564 -0.022103 0.016466 12.51773 4.99130 2.66609 -0.037564 -0.022103 -0.016466 12.95872 0.00000 7.59619 0.052913 -0.000000 -0.009986 5.77123 0.00000 1.79735 -0.052913 -0.000000 0.009986 12.03723 0.00000 8.90624 -0.005383 -0.000000 0.024183 6.69272 0.00000 0.48730 0.005383 -0.000000 -0.024183 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9416013042 eV energy without entropy= -688.9416013042 energy(sigma->0) = -688.94160130 d Force = 0.9454312E-02[ 0.786E-02, 0.110E-01] d Energy = 0.9613737E-02-0.159E-03 d Force =-0.7483863E+01[-0.750E+01,-0.747E+01] d Ewald =-0.4965810E+01-0.252E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009614 1 .order -0.009496 -0.011213 -0.007779 (g-gl).g = 0.433E-01 g.g = 0.679E-01 gl.gl = 0.812E-01 g(Force) = 0.656E-01 g(Stress)= 0.229E-02 ortho =-0.614E-02 gamma = 0.53353 trial = 0.17348 opt step = 0.56657 (harmonic = 0.56657) maximal distance =0.01478031 next E = -688.950297 (d E = -0.01831) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8893051E-02 (-0.3591903E+00) number of electron 560.0000091 magnetization augmentation part 35.1435907 magnetization free energy = -0.676843440623E+03 energy without entropy= -0.676843440623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6840477E-02 (-0.8648893E-02) number of electron 560.0000091 magnetization augmentation part 35.1555985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 1.3089 free energy = -0.676850281099E+03 energy without entropy= -0.676850281099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1084136E-02 (-0.3612715E-03) number of electron 560.0000091 magnetization augmentation part 35.1673975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5687 0.9941 2.1432 free energy = -0.676849196963E+03 energy without entropy= -0.676849196963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7565581E-04 (-0.1058184E-03) number of electron 560.0000091 magnetization augmentation part 35.1673975 magnetization free energy = -0.676849121308E+03 energy without entropy= -0.676849121308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4341 2 -35.4341 3 -35.1257 4 -35.1257 5 -35.0466 6 -35.0466 7 -35.0466 8 -35.0466 9 -39.2527 10 -39.7153 11 -39.0511 12 -39.0511 13 -38.9303 14 -38.9303 15 -38.9303 16 -38.9303 17 -95.0104 18 -95.0104 19 -95.0104 20 -95.0104 21 -94.8471 22 -94.8471 23 -94.8471 24 -94.8471 25 -93.9247 26 -93.9247 27 -93.5402 28 -93.5402 29 -93.2850 30 -93.2850 31 -93.2850 32 -93.2850 33 -74.3936 34 -74.3936 35 -74.3936 36 -74.3936 37 -74.4834 38 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120 -38.6491 121 -38.6491 122 -38.6491 123 -38.3138 124 -38.3139 125 -38.3138 126 -38.3139 127 -38.6990 128 -38.6990 129 -38.8910 130 -38.8910 E-fermi : -0.3040 XC(G=0): -8.5215 alpha+bet : -7.6947 Fermi energy: -0.3039941636 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1518 2.00000 2 -28.1518 2.00000 3 -27.8601 2.00000 4 -27.8600 2.00000 5 -27.7767 2.00000 6 -27.7766 2.00000 7 -27.7700 2.00000 8 -27.7700 2.00000 9 -23.4759 2.00000 10 -23.4667 2.00000 11 -23.4100 2.00000 12 -23.4073 2.00000 13 -23.2682 2.00000 14 -23.2613 2.00000 15 -23.2083 2.00000 16 -23.2028 2.00000 17 -20.6466 2.00000 18 -20.6373 2.00000 19 -20.3373 2.00000 20 -20.3210 2.00000 21 -19.9791 2.00000 22 -19.9615 2.00000 23 -19.9487 2.00000 24 -19.9439 2.00000 25 -19.8955 2.00000 26 -19.8899 2.00000 27 -19.8624 2.00000 28 -19.8596 2.00000 29 -19.7755 2.00000 30 -19.7746 2.00000 31 -19.7506 2.00000 32 -19.7490 2.00000 33 -19.7070 2.00000 34 -19.7045 2.00000 35 -19.6458 2.00000 36 -19.6389 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0.809E-12 -.891E+02 -.110E+00 -.529E-22 0.815E+01 0.737E-03 -.189E-06 -.185E-02 ----------------------------------------------------------------------------------------------- -.223E-09 -.161E-09 0.144E-09 0.853E-13 -.568E-12 -.455E-12 -.107E-13 0.488E-14 0.178E-14 -.149E-10 -.139E-10 0.483E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26445 0.00000 3.93018 -0.016232 -0.000000 -0.008299 5.46854 0.00000 5.45746 0.016232 -0.000000 0.008299 2.96128 0.00000 8.85356 -0.004428 -0.000000 -0.027406 15.77171 0.00000 0.53409 0.004428 -0.000000 0.027406 22.67637 5.05306 7.89148 -0.003850 -0.006193 -0.005791 15.65851 5.05306 1.36445 0.003850 -0.006193 0.005791 5.85756 3.15733 1.43031 0.003850 0.006193 0.005791 12.87543 3.15733 7.95733 -0.003850 0.006193 -0.005791 9.36649 0.00000 4.69382 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.46602 4.10520 4.72675 -0.000000 -0.000000 0.000000 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3.22233 6.65985 -0.048977 0.011959 -0.035852 6.21428 4.98806 6.72571 -0.048977 -0.011959 -0.035852 12.51870 4.98806 2.66194 0.048977 -0.011959 0.035852 12.96384 0.00000 7.59307 -0.041746 -0.000000 0.021653 5.76914 0.00000 1.79457 0.041746 -0.000000 -0.021653 12.03957 0.00000 8.90307 -0.007712 -0.000000 -0.013617 6.69342 0.00000 0.48457 0.007712 -0.000000 0.013617 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9487166829 eV energy without entropy= -688.9487166829 energy(sigma->0) = -688.94871668 d Force = 0.7804252E-02[-0.221E-02, 0.178E-01] d Energy = 0.7115379E-02 0.689E-03 d Force =-0.1704357E+02[-0.171E+02,-0.170E+02] d Ewald =-0.1133791E+02-0.571E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6337142E-02 (-0.1046461E+00) number of electron 560.0000091 magnetization augmentation part 35.1636831 magnetization free energy = -0.676855534105E+03 energy without entropy= -0.676855534105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1928692E-02 (-0.2359868E-02) number of electron 560.0000091 magnetization augmentation part 35.1596536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 0.9376 free energy = -0.676857462797E+03 energy without entropy= -0.676857462797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1601379E-03 (-0.5409958E-04) number of electron 560.0000091 magnetization augmentation part 35.1596536 magnetization free energy = -0.676857302659E+03 energy without entropy= -0.676857302659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4348 2 -35.4348 3 -35.1260 4 -35.1260 5 -35.0454 6 -35.0454 7 -35.0454 8 -35.0454 9 -39.2526 10 -39.7178 11 -39.0506 12 -39.0506 13 -38.9341 14 -38.9341 15 -38.9341 16 -38.9341 17 -95.0146 18 -95.0146 19 -95.0146 20 -95.0146 21 -94.8491 22 -94.8491 23 -94.8491 24 -94.8491 25 -93.9243 26 -93.9243 27 -93.5436 28 -93.5436 29 -93.2827 30 -93.2826 31 -93.2827 32 -93.2826 33 -74.3965 34 -74.3965 35 -74.3965 36 -74.3965 37 -74.4838 38 -74.4838 39 -74.4838 40 -74.4838 41 -74.5463 42 -74.5463 43 -74.5463 44 -74.5463 45 -74.6403 46 -74.6403 47 -74.6403 48 -74.6403 49 -74.5618 50 -74.5618 51 -74.5618 52 -74.5618 53 -74.5189 54 -74.5189 55 -74.5189 56 -74.5189 57 -74.5878 58 -74.5878 59 -74.5878 60 -74.5878 61 -74.1622 62 -74.1622 63 -74.1622 64 -74.1622 65 -75.9039 66 -75.9039 67 -75.4340 68 -75.4340 69 -75.2357 70 -75.2357 71 -75.2357 72 -75.2357 73 -74.8709 74 -74.8709 75 -74.8709 76 -74.8709 77 -75.2034 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18.34780 5.89511 7.78056 0.003706 0.010332 0.050264 8.54461 2.31478 7.84656 0.003706 -0.010332 0.050264 10.19251 2.31478 1.53947 -0.003706 -0.010332 -0.050264 19.40839 2.22402 6.23624 -0.021056 0.043019 -0.030796 18.93510 2.22402 3.01779 0.021056 0.043019 0.030796 9.13192 5.98587 3.08379 0.021056 -0.043019 0.030796 9.60520 5.98587 6.30224 -0.021056 -0.043019 -0.030796 3.55276 3.04018 3.23166 -0.052032 -0.073108 -0.061208 15.18436 3.04018 6.15437 0.052032 -0.073108 0.061208 24.98755 5.16971 6.08837 0.052032 0.073108 0.061208 13.35594 5.16971 3.16566 -0.052032 0.073108 -0.061208 12.03008 0.00000 7.92092 0.079127 -0.000000 0.011209 6.70705 0.00000 1.46511 -0.079127 -0.000000 -0.011209 1.71094 0.00000 2.17299 0.072055 -0.000000 -0.068619 17.02618 0.00000 7.21304 -0.072055 -0.000000 0.068619 0.49960 0.00000 3.12647 0.026711 -0.000000 -0.034529 18.23753 0.00000 6.25956 -0.026711 -0.000000 0.034529 10.65682 0.00000 7.11822 0.083476 -0.000000 0.058881 8.08030 0.00000 2.26781 -0.083476 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5.94546 0.048418 -0.005315 -0.036296 18.09059 1.82427 3.30858 -0.048418 -0.005315 0.036296 8.28741 6.38563 3.37457 -0.048418 0.005315 0.036296 10.44972 6.38563 6.01145 0.048418 0.005315 -0.036296 19.07334 1.63149 6.94074 0.014340 -0.038314 0.022613 19.27015 1.63149 2.31329 -0.014340 -0.038314 -0.022613 9.46696 6.57840 2.37929 -0.014340 0.038314 -0.022613 9.27016 6.57840 7.00674 0.014340 0.038314 0.022613 3.68399 2.06375 3.14600 -0.011100 0.090421 0.008321 15.05314 2.06375 6.24003 0.011100 0.090421 -0.008321 24.85632 6.14614 6.17403 0.011100 -0.090421 -0.008321 13.48717 6.14614 3.08000 -0.011100 -0.090421 0.008321 22.32437 3.22259 2.59491 0.061371 0.008919 0.042642 16.01913 3.22259 6.65912 -0.061371 0.008919 -0.042642 6.21594 4.98731 6.72512 -0.061371 -0.008919 -0.042642 12.52118 4.98731 2.66091 0.061371 -0.008919 0.042642 12.96806 0.00000 7.59283 -0.043390 -0.000000 0.023232 5.76906 0.00000 1.79320 0.043390 -0.000000 -0.023232 12.04255 0.00000 8.90243 -0.006326 -0.000000 -0.029377 6.69457 0.00000 0.48360 0.006326 -0.000000 0.029377 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9579235902 eV energy without entropy= -688.9579235902 energy(sigma->0) = -688.95792359 d Force = 0.9171946E-02[ 0.770E-02, 0.106E-01] d Energy = 0.9206907E-02-0.350E-04 d Force =-0.3874549E+01[-0.387E+01,-0.388E+01] d Ewald =-0.3475592E+01-0.399E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009207 1 .order -0.009147 -0.010590 -0.007704 (g-gl).g = 0.654E-01 g.g = 0.543E-01 gl.gl = 0.679E-01 g(Force) = 0.502E-01 g(Stress)= 0.407E-02 ortho =-0.101E-01 gamma = 0.96269 trial = 0.23756 opt step = 0.87186 (harmonic = 0.87186) maximal distance =0.02331412 next E = -688.968150 (d E = -0.01943) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6896954E-02 (-0.7375748E+00) number of electron 560.0000089 magnetization augmentation part 35.1619403 magnetization free energy = -0.676850565843E+03 energy without entropy= -0.676850565843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1289151E-01 (-0.1604520E-01) number of electron 560.0000089 magnetization augmentation part 35.1539197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.676863457349E+03 energy without entropy= -0.676863457349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1048459E-02 (-0.4562074E-03) number of electron 560.0000089 magnetization augmentation part 35.1570422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 1.0235 1.9208 free energy = -0.676862408890E+03 energy without entropy= -0.676862408890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.2173929E-03 (-0.2874277E-03) number of electron 560.0000089 magnetization augmentation part 35.1570422 magnetization free energy = -0.676862191497E+03 energy without entropy= -0.676862191497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4435 2 -35.4435 3 -35.1314 4 -35.1314 5 -35.0432 6 -35.0432 7 -35.0432 8 -35.0432 9 -39.2509 10 -39.7201 11 -39.0489 12 -39.0489 13 -38.9455 14 -38.9455 15 -38.9455 16 -38.9455 17 -95.0016 18 -95.0016 19 -95.0016 20 -95.0016 21 -94.8510 22 -94.8510 23 -94.8510 24 -94.8510 25 -93.9259 26 -93.9259 27 -93.5550 28 -93.5550 29 -93.2782 30 -93.2782 31 -93.2782 32 -93.2782 33 -74.4029 34 -74.4029 35 -74.4029 36 -74.4029 37 -74.4668 38 -74.4668 39 -74.4668 40 -74.4668 41 -74.5446 42 -74.5446 43 -74.5446 44 -74.5446 45 -74.6472 46 -74.6472 47 -74.6472 48 -74.6472 49 -74.5680 50 -74.5680 51 -74.5680 52 -74.5680 53 -74.5182 54 -74.5182 55 -74.5182 56 -74.5182 57 -74.5878 58 -74.5878 59 -74.5878 60 -74.5878 61 -74.1691 62 -74.1691 63 -74.1691 64 -74.1691 65 -75.8803 66 -75.8803 67 -75.4277 68 -75.4277 69 -75.2375 70 -75.2375 71 -75.2375 72 -75.2375 73 -74.8881 74 -74.8881 75 -74.8881 76 -74.8881 77 -75.1970 78 -75.1970 79 -75.1970 80 -75.1970 81 -75.0723 82 -75.0723 83 -75.0723 84 -75.0723 85 -75.2131 86 -75.2131 87 -39.0655 88 -39.0655 89 -39.7156 90 -39.7156 91 -38.3265 92 -38.3265 93 -39.5966 94 -39.5966 95 -38.3908 96 -38.3910 97 -38.3908 98 -38.3910 99 -38.8662 100 -38.8662 101 -38.8662 102 -38.8662 103 -38.1945 104 -38.1946 105 -38.1945 106 -38.1946 107 -38.7264 108 -38.7264 109 -38.7264 110 -38.7264 111 -38.8327 112 -38.8328 113 -38.8327 114 -38.8328 115 -38.9046 116 -38.9046 117 -38.9046 118 -38.9046 119 -38.6274 120 -38.6274 121 -38.6274 122 -38.6274 123 -38.2859 124 -38.2860 125 -38.2859 126 -38.2860 127 -38.6747 128 -38.6747 129 -38.8515 130 -38.8515 E-fermi : -0.2914 XC(G=0): -8.5211 alpha+bet : -7.6939 Fermi energy: -0.2913886273 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1616 2.00000 2 -28.1616 2.00000 3 -27.8662 2.00000 4 -27.8661 2.00000 5 -27.7737 2.00000 6 -27.7737 2.00000 7 -27.7671 2.00000 8 -27.7671 2.00000 9 -23.5059 2.00000 10 -23.4968 2.00000 11 -23.4403 2.00000 12 -23.4377 2.00000 13 -23.2821 2.00000 14 -23.2751 2.00000 15 -23.2229 2.00000 16 -23.2174 2.00000 17 -20.5986 2.00000 18 -20.5889 2.00000 19 -20.3366 2.00000 20 -20.3191 2.00000 21 -19.9439 2.00000 22 -19.9401 2.00000 23 -19.9343 2.00000 24 -19.9165 2.00000 25 -19.8714 2.00000 26 -19.8617 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2.06340 6.23802 0.016119 0.128974 -0.011084 24.87228 6.14515 6.17164 0.016119 -0.128974 -0.011084 13.49422 6.14515 3.07732 -0.016119 -0.128974 0.011084 22.33696 3.22328 2.59179 0.096754 -0.000654 0.062814 16.02954 3.22328 6.65717 -0.096754 -0.000654 -0.062814 6.22037 4.98528 6.72355 -0.096754 0.000654 -0.062814 12.52779 4.98528 2.65817 0.096754 0.000654 0.062814 12.97931 0.00000 7.59218 -0.052347 -0.000000 0.028446 5.76885 0.00000 1.78954 0.052347 -0.000000 -0.028446 12.05052 0.00000 8.90070 -0.002352 -0.000000 -0.077026 6.69764 0.00000 0.48101 0.002352 -0.000000 0.077026 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9655743951 eV energy without entropy= -688.9655743951 energy(sigma->0) = -688.96557440 d Force = 0.6719963E-02[-0.711E-02, 0.206E-01] d Energy = 0.7650805E-02-0.931E-03 d Force =-0.1031891E+02[-0.103E+02,-0.103E+02] d Ewald =-0.9254260E+01-0.106E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.3819231E-04 (-0.5578955E-01) number of electron 560.0000089 magnetization augmentation part 35.1588818 magnetization free energy = -0.676862447082E+03 energy without entropy= -0.676862447082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9730904E-03 (-0.1199378E-02) number of electron 560.0000089 magnetization augmentation part 35.1603315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 0.8359 free energy = -0.676863420172E+03 energy without entropy= -0.676863420172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1073413E-03 (-0.2433721E-04) number of electron 560.0000089 magnetization augmentation part 35.1603315 magnetization free energy = -0.676863312831E+03 energy without entropy= -0.676863312831E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4436 2 -35.4436 3 -35.1325 4 -35.1325 5 -35.0428 6 -35.0428 7 -35.0428 8 -35.0428 9 -39.2517 10 -39.7218 11 -39.0484 12 -39.0484 13 -38.9441 14 -38.9441 15 -38.9441 16 -38.9441 17 -95.0050 18 -95.0050 19 -95.0050 20 -95.0050 21 -94.8521 22 -94.8521 23 -94.8521 24 -94.8521 25 -93.9237 26 -93.9237 27 -93.5519 28 -93.5519 29 -93.2795 30 -93.2795 31 -93.2795 32 -93.2795 33 -74.4041 34 -74.4041 35 -74.4041 36 -74.4041 37 -74.4732 38 -74.4732 39 -74.4732 40 -74.4732 41 -74.5383 42 -74.5383 43 -74.5383 44 -74.5383 45 -74.6509 46 -74.6509 47 -74.6509 48 -74.6509 49 -74.5714 50 -74.5714 51 -74.5714 52 -74.5714 53 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alpha+bet : -7.6941 Fermi energy: -0.2925682379 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1618 2.00000 2 -28.1618 2.00000 3 -27.8672 2.00000 4 -27.8672 2.00000 5 -27.7733 2.00000 6 -27.7732 2.00000 7 -27.7666 2.00000 8 -27.7666 2.00000 9 -23.5001 2.00000 10 -23.4910 2.00000 11 -23.4344 2.00000 12 -23.4317 2.00000 13 -23.2812 2.00000 14 -23.2743 2.00000 15 -23.2219 2.00000 16 -23.2163 2.00000 17 -20.6054 2.00000 18 -20.5959 2.00000 19 -20.3375 2.00000 20 -20.3201 2.00000 21 -19.9450 2.00000 22 -19.9426 2.00000 23 -19.9411 2.00000 24 -19.9248 2.00000 25 -19.8733 2.00000 26 -19.8626 2.00000 27 -19.8625 2.00000 28 -19.8448 2.00000 29 -19.7559 2.00000 30 -19.7546 2.00000 31 -19.7336 2.00000 32 -19.7307 2.00000 33 -19.6942 2.00000 34 -19.6926 2.00000 35 -19.6517 2.00000 36 -19.6467 2.00000 37 -19.5322 2.00000 38 -19.5293 2.00000 39 -19.3232 2.00000 40 -19.2864 2.00000 41 -19.2490 2.00000 42 -19.2411 2.00000 43 -19.2241 2.00000 44 -19.2145 2.00000 45 -19.2091 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0.00000 349 8.9777 0.00000 350 8.9778 0.00000 351 9.0187 0.00000 352 9.0909 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1618 2.00000 2 -28.1618 2.00000 3 -27.8672 2.00000 4 -27.8672 2.00000 5 -27.7732 2.00000 6 -27.7732 2.00000 7 -27.7666 2.00000 8 -27.7666 2.00000 9 -23.4993 2.00000 10 -23.4918 2.00000 11 -23.4353 2.00000 12 -23.4308 2.00000 13 -23.2817 2.00000 14 -23.2738 2.00000 15 -23.2213 2.00000 16 -23.2168 2.00000 17 -20.6054 2.00000 18 -20.5958 2.00000 19 -20.3374 2.00000 20 -20.3202 2.00000 21 -19.9488 2.00000 22 -19.9431 2.00000 23 -19.9353 2.00000 24 -19.9255 2.00000 25 -19.8732 2.00000 26 -19.8688 2.00000 27 -19.8541 2.00000 28 -19.8475 2.00000 29 -19.7571 2.00000 30 -19.7561 2.00000 31 -19.7335 2.00000 32 -19.7317 2.00000 33 -19.6921 2.00000 34 -19.6902 2.00000 35 -19.6517 2.00000 36 -19.6475 2.00000 37 -19.5314 2.00000 38 -19.5305 2.00000 39 -19.3215 2.00000 40 -19.2909 2.00000 41 -19.2525 2.00000 42 -19.2369 2.00000 43 -19.2227 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0.00000 1.79055 0.050290 0.000000 -0.027515 12.04833 0.00000 8.90118 -0.002882 0.000000 -0.062986 6.69679 0.00000 0.48173 0.002882 0.000000 0.062986 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9659310751 eV energy without entropy= -688.9659310751 energy(sigma->0) = -688.96593108 d Force = 0.6291141E-03[-0.703E-03, 0.196E-02] d Energy = 0.3566800E-03 0.272E-03 d Force = 0.2837785E+01[ 0.284E+01, 0.284E+01] d Ewald = 0.2545817E+01 0.292E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1311735E-01 (-0.2227515E+00) number of electron 560.0000096 magnetization augmentation part 35.1598745 magnetization free energy = -0.676876537523E+03 energy without entropy= -0.676876537523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3923570E-02 (-0.5533269E-02) number of electron 560.0000096 magnetization augmentation part 35.1465474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 1.2511 free energy = -0.676880461092E+03 energy without entropy= -0.676880461092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.6250219E-03 (-0.2365713E-03) number of electron 560.0000096 magnetization augmentation part 35.1465474 magnetization free energy = -0.676879836070E+03 energy without entropy= -0.676879836070E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4509 2 -35.4509 3 -35.1399 4 -35.1399 5 -35.0495 6 -35.0495 7 -35.0495 8 -35.0495 9 -39.2472 10 -39.7190 11 -39.0548 12 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0.07256 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1532.09 direct lattice vectors reciprocal lattice vectors 19.620926256 0.000000000 -0.131983261 0.050997350 -0.060902117 0.004661474 9.810463128 8.209895265 -0.065991630 0.000000000 0.121804234 0.000000000 -0.869898456 0.000000000 9.516842462 0.000707251 0.000000000 0.105141515 length of vectors 19.621370154 12.792651092 9.556516823 0.079570892 0.121804234 0.105143894 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.138E+03 0.152E-05 0.608E+02 0.136E+03 0.116E-10 -.611E+02 0.970E+00 -.136E-19 0.324E+00 -.785E-02 -.491E-06 -.115E-01 0.138E+03 -.152E-05 -.608E+02 -.136E+03 -.271E-11 0.611E+02 -.970E+00 0.136E-19 -.324E+00 0.785E-02 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1.36716 0.003866 -0.003195 0.006243 5.86481 3.15820 1.43315 0.003866 0.003195 0.006243 12.88622 3.15820 7.95171 -0.003866 0.003195 -0.006243 9.37551 0.00000 4.69243 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.47028 4.10495 4.72543 -0.000000 0.000000 0.000000 14.28075 4.10495 4.65943 0.000000 0.000000 0.000000 19.40380 4.08304 2.23901 0.001311 -0.012958 0.017433 18.96815 4.08304 7.01386 -0.001311 -0.012958 -0.017433 9.15769 4.12686 7.07986 -0.001311 0.012958 -0.017433 9.59334 4.12686 2.30500 0.001311 0.012958 0.017433 21.07841 5.44470 4.78180 -0.013447 -0.024849 0.026584 17.29355 5.44470 4.47107 0.013447 -0.024849 -0.026584 7.48308 2.76519 4.53706 0.013447 0.024849 -0.026584 11.26794 2.76519 4.84780 -0.013447 0.024849 0.026584 16.81637 2.75094 9.24986 0.046243 0.014786 -0.002582 21.55558 2.75094 0.00302 -0.046243 0.014786 0.002582 11.74512 5.45896 0.06901 -0.046243 -0.014786 0.002582 7.00591 5.45896 9.31585 0.046243 -0.014786 -0.002582 3.88667 0.00000 2.56384 0.002055 0.000000 0.001752 14.86436 0.00000 6.82102 -0.002055 0.000000 -0.001752 2.13166 0.00000 5.77966 -0.006855 0.000000 -0.039092 16.61937 0.00000 3.60520 0.006855 0.000000 0.039092 23.04084 6.40973 1.15975 -0.040051 0.001567 0.008784 15.33111 6.40973 8.09313 0.040051 0.001567 -0.008784 5.52065 1.80017 8.15912 0.040051 -0.001567 -0.008784 13.23038 1.80017 1.22574 -0.040051 -0.001567 0.008784 20.21484 3.80681 8.59443 -0.016306 -0.030382 0.011663 18.15712 3.80681 0.65844 0.016306 -0.030382 -0.011663 8.34665 4.40308 0.72443 0.016306 0.030382 -0.011663 10.40437 4.40308 8.66042 -0.016306 0.030382 0.011663 20.66877 4.39069 3.84184 -0.024892 -0.004481 -0.045127 17.70319 4.39069 5.41104 0.024892 -0.004481 0.045127 7.89272 3.81920 5.47703 0.024892 0.004481 0.045127 10.85830 3.81920 3.90783 -0.024892 0.004481 -0.045127 20.51798 5.17605 6.12779 -0.029332 0.026761 0.047547 17.85398 5.17605 3.12509 0.029332 0.026761 -0.047547 8.04352 3.03384 3.19108 0.029332 -0.026761 -0.047547 10.70751 3.03384 6.19378 -0.029332 -0.026761 0.047547 20.63767 6.79141 4.30058 0.003656 -0.006014 -0.043231 17.73429 6.79141 4.95229 -0.003656 -0.006014 0.043231 7.92382 1.41848 5.01829 -0.003656 0.006014 0.043231 10.82720 1.41848 4.36657 0.003656 0.006014 -0.043231 20.16869 1.41193 9.07054 -0.015030 0.033453 -0.015880 18.20326 1.41193 0.18233 0.015030 0.033453 0.015880 8.39280 6.79797 0.24833 0.015030 -0.033453 0.015880 10.35823 6.79797 9.13653 -0.015030 -0.033453 -0.015880 21.03711 3.04270 1.37899 -0.054992 -0.020300 0.017215 17.33485 3.04270 7.87389 0.054992 -0.020300 -0.017215 7.52439 5.16719 7.93988 0.054992 0.020300 -0.017215 11.22664 5.16719 1.44498 -0.054992 0.020300 0.017215 22.56719 5.49665 4.88118 0.062533 0.030453 -0.017074 15.80476 5.49665 4.37170 -0.062533 0.030453 0.017074 5.99430 2.71324 4.43769 -0.062533 -0.030453 0.017074 12.75673 2.71324 4.94717 0.062533 -0.030453 -0.017074 3.40494 2.70875 0.14387 0.019973 -0.023849 -0.006268 15.34609 2.70875 9.24099 -0.019973 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3.47175 -0.028838 0.010930 0.011488 25.53806 6.11341 3.40576 -0.028838 -0.010930 0.011488 12.83390 6.11341 5.84712 0.028838 -0.010930 -0.011488 20.98310 5.96334 1.27516 0.019324 -0.021550 -0.006119 17.38885 5.96334 7.97771 -0.019324 -0.021550 0.006119 7.57839 2.24655 8.04370 -0.019324 0.021550 0.006119 11.17264 2.24655 1.34115 0.019324 0.021550 -0.006119 19.88104 6.45389 2.27097 0.055824 -0.038183 0.015846 18.49091 6.45389 6.98190 -0.055824 -0.038183 -0.015846 8.68045 1.75600 7.04789 -0.055824 0.038183 -0.015846 10.07058 1.75600 2.33696 0.055824 0.038183 0.015846 20.27073 1.82605 5.93266 -0.043220 0.022512 0.008022 18.10123 1.82605 3.32022 0.043220 0.022512 -0.008022 8.29076 6.38384 3.38621 0.043220 -0.022512 -0.008022 10.46027 6.38384 5.99865 -0.043220 -0.022512 0.008022 19.09864 1.63162 6.94493 0.060865 -0.003782 -0.055796 19.27332 1.63162 2.30795 -0.060865 -0.003782 0.055796 9.46285 6.57827 2.37394 -0.060865 0.003782 0.055796 9.28817 6.57827 7.01092 0.060865 0.003782 -0.055796 3.68531 2.06562 3.14470 -0.006594 0.002695 -0.004023 15.06572 2.06562 6.24016 0.006594 0.002695 0.004023 24.87618 6.14428 6.17417 0.006594 -0.002695 0.004023 13.49577 6.14428 3.07870 -0.006594 -0.002695 -0.004023 22.34131 3.22397 2.59414 0.016911 0.008082 0.014199 16.03064 3.22397 6.65874 -0.016911 0.008082 -0.014199 6.22018 4.98592 6.72473 -0.016911 -0.008082 -0.014199 12.53085 4.98592 2.66013 0.016911 -0.008082 0.014199 12.98096 0.00000 7.59539 0.013764 0.000000 0.009118 5.77006 0.00000 1.78947 -0.013764 0.000000 -0.009118 12.05255 0.00000 8.90269 0.001924 0.000000 -0.026304 6.69848 0.00000 0.48217 -0.001924 0.000000 0.026304 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9793979352 eV energy without entropy= -688.9793979352 energy(sigma->0) = -688.97939794 d Force = 0.1289684E-01[ 0.606E-02, 0.197E-01] d Energy = 0.1346686E-01-0.570E-03 d Force = 0.9921844E+01[ 0.989E+01, 0.995E+01] d Ewald = 0.6355913E+01 0.357E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013467 1 .order -0.013244 -0.020438 -0.006051 (g-gl).g = 0.409E-01 g.g = 0.600E-01 gl.gl = 0.543E-01 g(Force) = 0.569E-01 g(Stress)= 0.320E-02 ortho = 0.264E-02 gamma = 0.75347 trial = 0.32945 opt step = 0.46802 (harmonic = 0.46802) maximal distance =0.00983673 next E = -688.980448 (d E = -0.01452) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1680073E-02 (-0.3826604E-01) number of electron 560.0000099 magnetization augmentation part 35.1398006 magnetization free energy = -0.676882141165E+03 energy without entropy= -0.676882141165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5521055E-03 (-0.8638610E-03) number of electron 560.0000099 magnetization augmentation part 35.1398006 magnetization free energy = -0.676882693271E+03 energy without entropy= -0.676882693271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4550 2 -35.4550 3 -35.1428 4 -35.1428 5 -35.0522 6 -35.0522 7 -35.0522 8 -35.0522 9 -39.2465 10 -39.7159 11 -39.0583 12 -39.0583 13 -38.9501 14 -38.9501 15 -38.9501 16 -38.9501 17 -95.0248 18 -95.0248 19 -95.0248 20 -95.0248 21 -94.8594 22 -94.8594 23 -94.8594 24 -94.8594 25 -93.9149 26 -93.9149 27 -93.5520 28 -93.5520 29 -93.2952 30 -93.2952 31 -93.2952 32 -93.2952 33 -74.4047 34 -74.4047 35 -74.4047 36 -74.4047 37 -74.4946 38 -74.4947 39 -74.4946 40 -74.4947 41 -74.5303 42 -74.5303 43 -74.5303 44 -74.5303 45 -74.6764 46 -74.6763 47 -74.6764 48 -74.6763 49 -74.5753 50 -74.5753 51 -74.5753 52 -74.5753 53 -74.5207 54 -74.5207 55 -74.5207 56 -74.5207 57 -74.6052 58 -74.6052 59 -74.6052 60 -74.6052 61 -74.1796 62 -74.1796 63 -74.1796 64 -74.1796 65 -75.8680 66 -75.8680 67 -75.4165 68 -75.4165 69 -75.2331 70 -75.2331 71 -75.2331 72 -75.2331 73 -74.8881 74 -74.8881 75 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9809765398 eV energy without entropy= -688.9809765398 energy(sigma->0) = -688.98097654 d Force = 0.1509502E-02[ 0.470E-03, 0.255E-02] d Energy = 0.1578605E-02-0.691E-04 d Force = 0.4153625E+01[ 0.415E+01, 0.416E+01] d Ewald = 0.2653719E+01 0.150E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5997265E-02 (-0.5734794E-01) number of electron 560.0000102 magnetization augmentation part 35.1416350 magnetization free energy = -0.676888138430E+03 energy without entropy= -0.676888138430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8974840E-03 (-0.1381806E-02) number of electron 560.0000102 magnetization augmentation part 35.1351508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2470 1.2470 free energy = -0.676889035914E+03 energy without entropy= -0.676889035914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1455290E-03 (-0.4909977E-04) number of electron 560.0000102 magnetization augmentation part 35.1351508 magnetization free energy = -0.676888890385E+03 energy without entropy= -0.676888890385E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4549 2 -35.4549 3 -35.1430 4 -35.1430 5 -35.0533 6 -35.0533 7 -35.0533 8 -35.0533 9 -39.2449 10 -39.7151 11 -39.0602 12 -39.0602 13 -38.9572 14 -38.9572 15 -38.9572 16 -38.9572 17 -95.0382 18 -95.0382 19 -95.0382 20 -95.0382 21 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-.268E+01 0.957E-03 0.689E-07 0.105E-02 0.972E+01 -.451E-06 -.810E+02 -.987E+01 0.897E-12 0.892E+02 0.155E+00 0.000E+00 -.817E+01 0.819E-04 -.321E-07 0.909E-03 -.972E+01 0.451E-06 0.810E+02 0.987E+01 -.342E-12 -.892E+02 -.155E+00 0.000E+00 0.817E+01 -.819E-04 0.321E-07 -.909E-03 ----------------------------------------------------------------------------------------------- -.183E-09 -.239E-10 -.119E-09 -.586E-12 0.333E-12 0.796E-12 -.444E-14 0.204E-13 0.178E-14 0.129E-10 -.650E-10 0.244E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27054 0.00000 3.92803 0.003730 0.000000 -0.008351 5.48464 0.00000 5.45869 -0.003730 0.000000 0.008351 2.95878 0.00000 8.84394 0.002902 0.000000 -0.022363 15.79640 0.00000 0.54278 -0.002902 0.000000 0.022363 22.70126 5.05185 7.88661 0.000623 -0.003198 -0.002572 15.67902 5.05185 1.36846 -0.000623 -0.003198 0.002572 5.86647 3.15879 1.43429 -0.000623 0.003198 0.002572 12.88871 3.15879 7.95244 0.000623 0.003198 -0.002572 9.37759 0.00000 4.69336 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.47132 4.10532 4.72627 -0.000000 0.000000 0.000000 14.28386 4.10532 4.66045 0.000000 0.000000 0.000000 19.40768 4.08303 2.23973 0.005532 -0.011863 0.010011 18.97260 4.08303 7.01534 -0.005532 -0.011863 -0.010011 9.16005 4.12760 7.08117 -0.005532 0.011863 -0.010011 9.59513 4.12760 2.30555 0.005532 0.011863 0.010011 21.08244 5.44479 4.78254 0.008544 -0.015774 0.003916 17.29783 5.44479 4.47253 -0.008544 -0.015774 -0.003916 7.48529 2.76585 4.53836 -0.008544 0.015774 -0.003916 11.26990 2.76585 4.84837 0.008544 0.015774 0.003916 16.82128 2.75131 9.25174 -0.008599 -0.010183 -0.027780 21.55899 2.75131 0.00333 0.008599 -0.010183 0.027780 11.74644 5.45933 0.06916 0.008599 0.010183 0.027780 7.00874 5.45933 9.31756 -0.008599 0.010183 -0.027780 3.88828 0.00000 2.56446 0.008124 0.000000 0.000031 14.86691 0.00000 6.82226 -0.008124 0.000000 -0.000031 2.13193 0.00000 5.77661 -0.003066 0.000000 -0.040255 16.62325 0.00000 3.61011 0.003066 0.000000 0.040255 23.04571 6.41028 1.15966 -0.032009 -0.000468 0.012467 15.33456 6.41028 8.09541 0.032009 -0.000468 -0.012467 5.52201 1.80036 8.16124 0.032009 0.000468 -0.012467 13.23317 1.80036 1.22548 -0.032009 0.000468 0.012467 20.21814 3.80792 8.59739 -0.017729 -0.025507 0.009269 18.16214 3.80792 0.65769 0.017729 -0.025507 -0.009269 8.34959 4.40271 0.72351 0.017729 0.025507 -0.009269 10.40559 4.40271 8.66321 -0.017729 0.025507 0.009269 20.67219 4.38892 3.84238 0.004236 0.050314 0.011520 17.70808 4.38892 5.41269 -0.004236 0.050314 -0.011520 7.89554 3.82171 5.47851 -0.004236 -0.050314 -0.011520 10.85964 3.82171 3.90821 0.004236 -0.050314 0.011520 20.52152 5.17725 6.12947 -0.002160 0.036569 -0.004591 17.85875 5.17725 3.12561 0.002160 0.036569 0.004591 8.04621 3.03339 3.19143 0.002160 -0.036569 0.004591 10.70897 3.03339 6.19529 -0.002160 -0.036569 -0.004591 20.64100 6.79282 4.29898 0.039625 -0.091842 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-0.041576 0.016436 -0.011168 0.73300 0.00000 2.16632 -0.010785 0.000000 -0.032840 18.02218 0.00000 7.22040 0.010785 0.000000 0.032840 9.73967 0.00000 6.73666 0.065254 0.000000 0.043908 9.01551 0.00000 2.65007 -0.065254 0.000000 -0.043908 3.58194 2.86806 6.16583 0.055591 -0.033930 0.021712 15.17324 2.86806 3.22089 -0.055591 -0.033930 -0.021712 24.98579 5.34257 3.15507 -0.055591 0.033930 -0.021712 13.39449 5.34257 6.10000 0.055591 0.033930 0.021712 20.01966 5.89759 1.47718 0.024744 0.025391 -0.013473 18.36061 5.89759 7.77789 -0.024744 0.025391 0.013473 8.54807 2.31305 7.84371 -0.024744 -0.025391 0.013473 10.20711 2.31305 1.54301 0.024744 -0.025391 -0.013473 19.43250 2.22349 6.23585 -0.014828 0.033484 -0.012180 18.94778 2.22349 3.01922 0.014828 0.033484 0.012180 9.13523 5.98715 3.08505 0.014828 -0.033484 0.012180 9.61995 5.98715 6.30167 -0.014828 -0.033484 -0.012180 3.55474 3.04038 3.22883 0.043141 0.037949 0.025259 15.20045 3.04038 6.15789 -0.043141 0.037949 -0.025259 25.01299 5.17025 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0.007648 24.88217 6.14406 6.17597 0.005171 0.022121 0.007648 13.49810 6.14406 3.07910 -0.005171 0.022121 -0.007648 22.34678 3.22482 2.59528 -0.017594 0.012566 -0.007102 16.03350 3.22482 6.65980 0.017594 0.012566 0.007102 6.22095 4.98581 6.72562 0.017594 -0.012566 0.007102 12.53423 4.98581 2.66110 -0.017594 -0.012566 -0.007102 12.98504 0.00000 7.59809 0.017108 0.000000 0.008243 5.77014 0.00000 1.78864 -0.017108 0.000000 -0.008243 12.05562 0.00000 8.90398 0.002646 0.000000 0.014953 6.69957 0.00000 0.48274 -0.002646 0.000000 -0.014953 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9862328110 eV energy without entropy= -688.9862328110 energy(sigma->0) = -688.98623281 d Force = 0.5377908E-02[ 0.397E-02, 0.679E-02] d Energy = 0.5256271E-02 0.122E-03 d Force = 0.6782892E+00[ 0.674E+00, 0.682E+00] d Ewald =-0.8332942E+00 0.151E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005256 1 .order -0.005344 -0.006799 -0.003889 (g-gl).g = 0.207E-01 g.g = 0.179E-01 gl.gl = 0.600E-01 g(Force) = 0.178E-01 g(Stress)= 0.566E-04 ortho = 0.334E-02 gamma = 0.34545 trial = 0.35717 opt step = 0.83463 (harmonic = 0.83463) maximal distance =0.00781736 next E = -688.988920 (d E = -0.00794) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2322304E-02 (-0.1022629E+00) number of electron 560.0000105 magnetization augmentation part 35.1463248 magnetization free energy = -0.676891358219E+03 energy without entropy= -0.676891358219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1560347E-02 (-0.2460779E-02) number of electron 560.0000105 magnetization augmentation part 35.1373801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 1.1681 free energy = -0.676892918566E+03 energy without entropy= -0.676892918566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2414358E-03 (-0.7609662E-04) number of electron 560.0000105 magnetization augmentation part 35.1373801 magnetization free energy = -0.676892677130E+03 energy without entropy= -0.676892677130E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4549 2 -35.4549 3 -35.1451 4 -35.1451 5 -35.0576 6 -35.0576 7 -35.0576 8 -35.0576 9 -39.2458 10 -39.7189 11 -39.0611 12 -39.0611 13 -38.9692 14 -38.9692 15 -38.9692 16 -38.9692 17 -95.0478 18 -95.0478 19 -95.0478 20 -95.0478 21 -94.8646 22 -94.8646 23 -94.8646 24 -94.8646 25 -93.9110 26 -93.9110 27 -93.5443 28 -93.5443 29 -93.2935 30 -93.2935 31 -93.2935 32 -93.2935 33 -74.4303 34 -74.4302 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117 -38.9599 118 -38.9599 119 -38.6657 120 -38.6657 121 -38.6657 122 -38.6657 123 -38.3428 124 -38.3429 125 -38.3428 126 -38.3429 127 -38.6797 128 -38.6797 129 -38.8917 130 -38.8917 E-fermi : -0.3212 XC(G=0): -8.5164 alpha+bet : -7.6838 Fermi energy: -0.3212456975 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1730 2.00000 2 -28.1729 2.00000 3 -27.8792 2.00000 4 -27.8791 2.00000 5 -27.7875 2.00000 6 -27.7875 2.00000 7 -27.7810 2.00000 8 -27.7810 2.00000 9 -23.4525 2.00000 10 -23.4431 2.00000 11 -23.3854 2.00000 12 -23.3827 2.00000 13 -23.2670 2.00000 14 -23.2599 2.00000 15 -23.2068 2.00000 16 -23.2012 2.00000 17 -20.5881 2.00000 18 -20.5783 2.00000 19 -20.3084 2.00000 20 -20.2915 2.00000 21 -19.9786 2.00000 22 -19.9612 2.00000 23 -19.9491 2.00000 24 -19.9441 2.00000 25 -19.8977 2.00000 26 -19.8903 2.00000 27 -19.8568 2.00000 28 -19.8557 2.00000 29 -19.7731 2.00000 30 -19.7691 2.00000 31 -19.7671 2.00000 32 -19.7628 2.00000 33 -19.7174 2.00000 34 -19.7160 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0.136315 0.009254 20.17458 1.41276 9.07226 -0.023114 0.027928 -0.024765 18.21018 1.41276 0.18434 0.023114 0.027928 0.024765 8.39651 6.79832 0.25009 0.023114 -0.027928 0.024765 10.36091 6.79832 9.13802 -0.023114 -0.027928 -0.024765 21.04231 3.03984 1.38107 -0.048701 -0.010938 -0.016186 17.34246 3.03984 7.87552 0.048701 -0.010938 0.016186 7.52878 5.17124 7.94128 0.048701 0.010938 0.016186 11.22863 5.17124 1.44683 -0.048701 0.010938 -0.016186 22.57727 5.49763 4.88198 -0.136872 0.020055 -0.015949 15.80749 5.49763 4.37461 0.136872 0.020055 0.015949 5.99382 2.71345 4.44037 0.136872 -0.020055 0.015949 12.76360 2.71345 4.94774 -0.136872 -0.020055 -0.015949 3.40594 2.70850 0.14388 -0.112479 -0.006199 -0.011371 15.35148 2.70850 9.24423 0.112479 -0.006199 0.011371 25.16515 5.50258 9.17847 0.112479 0.006199 0.011371 13.21961 5.50258 0.07812 -0.112479 0.006199 -0.011371 0.73549 0.00000 2.16543 -0.051314 0.000000 -0.083938 18.02192 0.00000 7.22268 0.051314 0.000000 0.083938 9.74371 0.00000 6.73818 0.025469 0.000000 -0.000788 9.01370 0.00000 2.64993 -0.025469 0.000000 0.000788 3.58318 2.86668 6.16600 0.074686 0.015634 0.026905 15.17423 2.86668 3.22212 -0.074686 0.015634 -0.026905 24.98791 5.34439 3.15636 -0.074686 -0.015634 -0.026905 13.39686 5.34439 6.10024 0.074686 -0.015634 0.026905 20.02363 5.89970 1.47825 -0.001171 -0.023967 -0.047966 18.36113 5.89970 7.77834 0.001171 -0.023967 0.047966 8.54746 2.31138 7.84410 0.001171 0.023967 0.047966 10.20996 2.31138 1.54401 -0.001171 0.023967 -0.047966 19.43561 2.22277 6.23718 -0.027185 0.116230 -0.063171 18.94915 2.22277 3.01942 0.027185 0.116230 0.063171 9.13548 5.98831 3.08518 0.027185 -0.116230 0.063171 9.62194 5.98831 6.30293 -0.027185 -0.116230 -0.063171 3.55538 3.04141 3.22907 0.051238 -0.001408 0.023154 15.20204 3.04141 6.15904 -0.051238 -0.001408 -0.023154 25.01571 5.16967 6.09328 -0.051238 0.001408 -0.023154 13.36905 5.16967 3.16331 0.051238 0.001408 0.023154 12.04944 0.00000 7.92529 0.036086 0.000000 -0.074633 6.70797 0.00000 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2.24952 8.04546 -0.060063 0.013698 0.020706 11.17859 2.24952 1.34265 0.060063 0.013698 -0.020706 19.89799 6.45146 2.27674 0.045441 0.024006 0.093870 18.48677 6.45146 6.97986 -0.045441 0.024006 -0.093870 8.67310 1.75962 7.04561 -0.045441 -0.024006 -0.093870 10.08432 1.75962 2.34250 0.045441 -0.024006 0.093870 20.27646 1.82834 5.92989 0.045059 -0.019282 -0.026714 18.10831 1.82834 3.32671 -0.045059 -0.019282 0.026714 8.29463 6.38274 3.39246 -0.045059 0.019282 0.026714 10.46278 6.38274 5.99565 0.045059 0.019282 -0.026714 19.11347 1.63179 6.94663 0.008537 -0.100196 0.057391 19.27129 1.63179 2.30997 -0.008537 -0.100196 -0.057391 9.45762 6.57929 2.37573 -0.008537 0.100196 -0.057391 9.29980 6.57929 7.01239 0.008537 0.100196 0.057391 3.68558 2.06667 3.14503 -0.006822 0.011048 -0.003734 15.07183 2.06667 6.24308 0.006822 0.011048 0.003734 24.88551 6.14441 6.17732 0.006822 -0.011048 0.003734 13.49926 6.14441 3.07927 -0.006822 -0.011048 -0.003734 22.34969 3.22546 2.59596 -0.024151 0.016761 -0.010771 16.03508 3.22546 6.66064 0.024151 0.016761 0.010771 6.22140 4.98562 6.72639 0.024151 -0.016761 0.010771 12.53601 4.98562 2.66172 -0.024151 -0.016761 -0.010771 12.98782 0.00000 7.59999 -0.016611 0.000000 0.018322 5.76960 0.00000 1.78812 0.016611 0.000000 -0.018322 12.05734 0.00000 8.90484 0.000232 0.000000 0.052531 6.70007 0.00000 0.48327 -0.000232 0.000000 -0.052531 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9887744461 eV energy without entropy= -688.9887744461 energy(sigma->0) = -688.98877445 d Force = 0.2726880E-02[ 0.146E-03, 0.531E-02] d Energy = 0.2541635E-02 0.185E-03 d Force = 0.8937250E+00[ 0.886E+00, 0.901E+00] d Ewald =-0.1126447E+01 0.202E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2733141E-02 (-0.1497392E-01) number of electron 560.0000106 magnetization augmentation part 35.1378920 magnetization free energy = -0.676895651706E+03 energy without entropy= -0.676895651706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.2191584E-03 (-0.2928680E-03) number of electron 560.0000106 magnetization augmentation part 35.1378920 magnetization free energy = -0.676895870865E+03 energy without entropy= -0.676895870865E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4534 2 -35.4534 3 -35.1449 4 -35.1449 5 -35.0586 6 -35.0586 7 -35.0586 8 -35.0586 9 -39.2466 10 -39.7199 11 -39.0614 12 -39.0614 13 -38.9740 14 -38.9740 15 -38.9740 16 -38.9740 17 -95.0522 18 -95.0522 19 -95.0522 20 -95.0522 21 -94.8661 22 -94.8661 23 -94.8661 24 -94.8661 25 -93.9093 26 -93.9093 27 -93.5436 28 -93.5436 29 -93.2915 30 -93.2915 31 -93.2915 32 -93.2915 33 -74.4296 34 -74.4296 35 -74.4296 36 -74.4296 37 -74.5088 38 -74.5088 39 -74.5088 40 -74.5088 41 -74.5738 42 -74.5738 43 -74.5738 44 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3.58374 2.86618 6.16622 0.062321 0.020694 0.015029 15.17373 2.86618 3.22235 -0.062321 0.020694 -0.015029 24.98748 5.34491 3.15651 -0.062321 -0.020694 -0.015029 13.39748 5.34491 6.10038 0.062321 -0.020694 0.015029 20.02437 5.90027 1.47827 -0.009179 -0.031226 -0.042128 18.36059 5.90027 7.77862 0.009179 -0.031226 0.042128 8.54685 2.31082 7.84446 0.009179 0.031226 0.042128 10.21062 2.31082 1.54411 -0.009179 0.031226 -0.042128 19.43590 2.22292 6.23731 -0.026028 0.111363 -0.060045 18.94906 2.22292 3.01958 0.026028 0.111363 0.060045 9.13531 5.98817 3.08542 0.026028 -0.111363 0.060045 9.62216 5.98817 6.30315 -0.026028 -0.111363 -0.060045 3.55565 3.04173 3.22926 0.043600 -0.011715 0.016117 15.20182 3.04173 6.15931 -0.043600 -0.011715 -0.016117 25.01556 5.16936 6.09347 -0.043600 0.011715 -0.016117 13.36940 5.16936 3.16342 0.043600 0.011715 0.016117 12.04969 0.00000 7.92562 0.041643 -0.000000 -0.065732 6.70778 0.00000 1.46295 -0.041643 -0.000000 0.065732 1.72636 0.00000 2.14412 0.056292 -0.000000 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0.062168 0.012092 -0.022124 19.89991 6.45098 2.27779 0.046039 0.023525 0.090374 18.48505 6.45098 6.97910 -0.046039 0.023525 -0.090374 8.67131 1.76011 7.04494 -0.046039 -0.023525 -0.090374 10.08617 1.76011 2.34363 0.046039 -0.023525 0.090374 20.27647 1.82860 5.92931 0.048979 -0.019238 -0.030169 18.10849 1.82860 3.32758 -0.048979 -0.019238 0.030169 8.29475 6.38249 3.39342 -0.048979 0.019238 0.030169 10.46273 6.38249 5.99515 0.048979 0.019238 -0.030169 19.11497 1.63140 6.94684 0.005043 -0.098742 0.059366 19.26999 1.63140 2.31005 -0.005043 -0.098742 -0.059366 9.45625 6.57969 2.37589 -0.005043 0.098742 -0.059366 9.30122 6.57969 7.01268 0.005043 0.098742 0.059366 3.68540 2.06671 3.14506 -0.006310 0.019184 -0.002089 15.07207 2.06671 6.24351 0.006310 0.019184 0.002089 24.88582 6.14438 6.17767 0.006310 -0.019184 0.002089 13.49915 6.14438 3.07922 -0.006310 -0.019184 -0.002089 22.34985 3.22570 2.59597 -0.017366 0.016715 -0.006485 16.03511 3.22570 6.66092 0.017366 0.016715 0.006485 6.22137 4.98539 6.72676 0.017366 -0.016715 0.006485 12.53611 4.98539 2.66181 -0.017366 -0.016715 -0.006485 12.98823 0.00000 7.60074 -0.017643 -0.000000 0.017677 5.76924 0.00000 1.78783 0.017643 -0.000000 -0.017677 12.05746 0.00000 8.90538 -0.001072 -0.000000 0.045105 6.70002 0.00000 0.48319 0.001072 -0.000000 -0.045105 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9917071767 eV energy without entropy= -688.9917071767 energy(sigma->0) = -688.99170718 d Force = 0.2902293E-02[ 0.276E-02, 0.304E-02] d Energy = 0.2932731E-02-0.304E-04 d Force =-0.9634012E+00[-0.963E+00,-0.964E+00] d Ewald =-0.1506167E+01 0.543E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002933 1 .order -0.002936 -0.003071 -0.002801 (g-gl).g = 0.392E-01 g.g = 0.380E-01 gl.gl = 0.179E-01 g(Force) = 0.371E-01 g(Stress)= 0.863E-03 ortho = 0.781E-04 gamma = 2.19116 trial = 0.08046 opt step = 0.32183 (harmonic = 0.91614) maximal distance =0.00718727 next E = -689.006256 (d E = -0.01748) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6339605E-02 (-0.1380859E+00) number of electron 560.0000108 magnetization augmentation part 35.1445873 magnetization free energy = -0.676901991312E+03 energy without entropy= -0.676901991312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2242890E-02 (-0.2903748E-02) number of electron 560.0000108 magnetization augmentation part 35.1365461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.676904234201E+03 energy without entropy= -0.676904234201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2557105E-03 (-0.5810097E-04) number of electron 560.0000108 magnetization augmentation part 35.1365461 magnetization free energy = -0.676903978491E+03 energy without entropy= -0.676903978491E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4552 2 -35.4552 3 -35.1507 4 -35.1507 5 -35.0632 6 -35.0632 7 -35.0632 8 -35.0632 9 -39.2540 10 -39.7220 11 -39.0652 12 -39.0652 13 -38.9779 14 -38.9779 15 -38.9779 16 -38.9779 17 -95.0539 18 -95.0539 19 -95.0539 20 -95.0539 21 -94.8671 22 -94.8671 23 -94.8671 24 -94.8671 25 -93.9117 26 -93.9117 27 -93.5471 28 -93.5471 29 -93.2917 30 -93.2917 31 -93.2917 32 -93.2917 33 -74.4231 34 -74.4231 35 -74.4231 36 -74.4231 37 -74.5127 38 -74.5127 39 -74.5127 40 -74.5127 41 -74.5750 42 -74.5750 43 -74.5750 44 -74.5750 45 -74.6787 46 -74.6787 47 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0.00000 293 6.8860 0.00000 294 6.9798 0.00000 295 7.0723 0.00000 296 7.1208 0.00000 297 7.1883 0.00000 298 7.2351 0.00000 299 7.3232 0.00000 300 7.3947 0.00000 301 7.4879 0.00000 302 7.4948 0.00000 303 7.5188 0.00000 304 7.5775 0.00000 305 7.6019 0.00000 306 7.6435 0.00000 307 7.6638 0.00000 308 7.7016 0.00000 309 7.7518 0.00000 310 7.7737 0.00000 311 7.8244 0.00000 312 7.8422 0.00000 313 7.8842 0.00000 314 7.8856 0.00000 315 7.9774 0.00000 316 8.0017 0.00000 317 8.0059 0.00000 318 8.0204 0.00000 319 8.0263 0.00000 320 8.0505 0.00000 321 8.0510 0.00000 322 8.0659 0.00000 323 8.1665 0.00000 324 8.2039 0.00000 325 8.2381 0.00000 326 8.2695 0.00000 327 8.2743 0.00000 328 8.2768 0.00000 329 8.2921 0.00000 330 8.4299 0.00000 331 8.5061 0.00000 332 8.5177 0.00000 333 8.5270 0.00000 334 8.5370 0.00000 335 8.5870 0.00000 336 8.6006 0.00000 337 8.6310 0.00000 338 8.6486 0.00000 339 8.6500 0.00000 340 8.6744 0.00000 341 8.7407 0.00000 342 8.7536 0.00000 343 8.7634 0.00000 344 8.8147 0.00000 345 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-0.007569 12.53638 4.98471 2.66209 0.002406 -0.016694 0.007569 12.98949 0.00000 7.60299 -0.020507 -0.000000 0.014738 5.76816 0.00000 1.78695 0.020507 -0.000000 -0.014738 12.05780 0.00000 8.90697 -0.005375 -0.000000 0.018939 6.69985 0.00000 0.48297 0.005375 -0.000000 -0.018939 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9990348671 eV energy without entropy= -688.9990348671 energy(sigma->0) = -688.99903487 d Force = 0.7306886E-02[ 0.632E-02, 0.829E-02] d Energy = 0.7327690E-02-0.208E-04 d Force =-0.2883794E+01[-0.288E+01,-0.289E+01] d Ewald =-0.4511391E+01 0.163E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6707606E-03 (-0.5485465E+00) number of electron 560.0000104 magnetization augmentation part 35.1546038 magnetization free energy = -0.676904904962E+03 energy without entropy= -0.676904904962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.8933130E-02 (-0.1144983E-01) number of electron 560.0000104 magnetization augmentation part 35.1378050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.676913838093E+03 energy without entropy= -0.676913838093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8152527E-03 (-0.2611594E-03) number of electron 560.0000104 magnetization augmentation part 35.1378050 magnetization free energy = -0.676913022840E+03 energy without entropy= -0.676913022840E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2904730 Edisp (eV): -12.09351 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.36618 1125.36618 1125.36618 Ewald -5048.21827 -7909.03884 -7624.15282 0.00000 0.00000 356.16513 Hartree 6006.58739 4075.75376 4286.24018 -0.00002 0.00000 318.58365 E(xc) -2507.50930 -2512.83533 -2511.49209 0.00034 0.00003 0.65538 Local -9173.25011 -4588.09563 -5002.56452 0.00324 0.00000 -692.11640 n-local -684.38709 -691.81891 -691.93150 0.00308 -0.00416 -1.97358 augment 155.11906 167.83924 161.56004 0.00074 -0.00050 2.00751 Kinetic 10139.57614 10346.01625 10270.78644 0.06860 0.00187 16.26157 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.23567 -13.71771 -13.96072 -0.00000 0.00000 0.40693 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-0.060239 19.12843 1.62787 6.94878 -0.018516 -0.077177 0.070909 19.25830 1.62787 2.31076 0.018516 -0.077177 -0.070909 9.44393 6.58331 2.37733 0.018516 0.077177 -0.070909 9.31406 6.58331 7.01535 -0.018516 0.077177 0.070909 3.68377 2.06705 3.14536 -0.000403 0.094227 0.014802 15.07422 2.06705 6.24733 0.000403 0.094227 -0.014802 24.88859 6.14414 6.18076 0.000403 -0.094227 -0.014802 13.49814 6.14414 3.07879 -0.000403 -0.094227 0.014802 22.35129 3.22785 2.59609 0.041366 0.016377 0.035162 16.03544 3.22785 6.66346 -0.041366 0.016377 -0.035162 6.22107 4.98333 6.73003 -0.041366 -0.016377 -0.035162 12.53692 4.98333 2.66266 0.041366 -0.016377 0.035162 12.99200 0.00000 7.60750 -0.026768 -0.000000 0.009326 5.76599 0.00000 1.78518 0.026768 -0.000000 -0.009326 12.05848 0.00000 8.91016 -0.013609 -0.000000 -0.033128 6.69951 0.00000 0.48252 0.013609 -0.000000 0.033128 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0065318040 eV energy without entropy= -689.0065318040 energy(sigma->0) = -689.00653180 d Force = 0.7578570E-02[ 0.251E-02, 0.126E-01] d Energy = 0.7496937E-02 0.816E-04 d Force =-0.5739322E+01[-0.572E+01,-0.576E+01] d Ewald =-0.8991160E+01 0.325E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5419588E-02 (-0.7874315E-01) number of electron 560.0000100 magnetization augmentation part 35.1383509 magnetization free energy = -0.676919257680E+03 energy without entropy= -0.676919257680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1354340E-02 (-0.1759764E-02) number of electron 560.0000100 magnetization augmentation part 35.1337837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 1.0044 free energy = -0.676920612020E+03 energy without entropy= -0.676920612020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1731221E-03 (-0.5042578E-04) number of electron 560.0000100 magnetization augmentation part 35.1337837 magnetization free energy = -0.676920438898E+03 energy without entropy= -0.676920438898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4598 2 -35.4598 3 -35.1697 4 -35.1697 5 -35.0769 6 -35.0769 7 -35.0769 8 -35.0769 9 -39.2691 10 -39.7168 11 -39.0807 12 -39.0807 13 -38.9843 14 -38.9843 15 -38.9843 16 -38.9843 17 -95.0547 18 -95.0547 19 -95.0547 20 -95.0547 21 -94.8669 22 -94.8669 23 -94.8669 24 -94.8669 25 -93.9163 26 -93.9163 27 -93.5590 28 -93.5590 29 -93.2947 30 -93.2947 31 -93.2947 32 -93.2947 33 -74.4091 34 -74.4091 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16.03512 3.22840 6.66359 -0.026643 0.016627 -0.026697 6.22057 4.98244 6.73034 -0.026643 -0.016627 -0.026697 12.53762 4.98244 2.66320 0.026643 -0.016627 0.026697 12.99265 0.00000 7.60912 0.012270 -0.000000 -0.002687 5.76553 0.00000 1.78442 -0.012270 0.000000 0.002687 12.05862 0.00000 8.91083 -0.012686 0.000000 -0.018554 6.69956 0.00000 0.48271 0.012686 0.000000 0.018554 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0142105174 eV energy without entropy= -689.0142105174 energy(sigma->0) = -689.01421052 d Force = 0.8046601E-02[ 0.588E-02, 0.102E-01] d Energy = 0.7678713E-02 0.368E-03 d Force =-0.3366273E+01[-0.338E+01,-0.336E+01] d Ewald =-0.4105614E+01 0.739E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007679 1 .order -0.007993 -0.010222 -0.005764 (g-gl).g = 0.292E-01 g.g = 0.415E-01 gl.gl = 0.380E-01 g(Force) = 0.414E-01 g(Stress)= 0.114E-03 ortho = 0.507E-02 gamma = 0.76768 trial = 0.22528 opt step = 0.51660 (harmonic = 0.51660) maximal distance =0.01025109 next E = -689.018252 (d E = -0.01172) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4479092E-03 (-0.1332571E+00) number of electron 560.0000094 magnetization augmentation part 35.1355598 magnetization free energy = -0.676921059930E+03 energy without entropy= -0.676921059930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2491992E-02 (-0.3079415E-02) number of electron 560.0000094 magnetization augmentation part 35.1293275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 0.9825 free energy = -0.676923551921E+03 energy without entropy= -0.676923551921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2878145E-03 (-0.7471726E-04) number of electron 560.0000094 magnetization augmentation part 35.1293275 magnetization free energy = -0.676923264107E+03 energy without entropy= -0.676923264107E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4648 2 -35.4648 3 -35.1762 4 -35.1762 5 -35.0822 6 -35.0822 7 -35.0822 8 -35.0822 9 -39.2678 10 -39.7034 11 -39.0881 12 -39.0881 13 -38.9841 14 -38.9841 15 -38.9841 16 -38.9841 17 -95.0491 18 -95.0491 19 -95.0491 20 -95.0491 21 -94.8676 22 -94.8676 23 -94.8676 24 -94.8676 25 -93.9151 26 -93.9151 27 -93.5658 28 -93.5658 29 -93.3045 30 -93.3045 31 -93.3045 32 -93.3045 33 -74.4091 34 -74.4091 35 -74.4091 36 -74.4091 37 -74.5162 38 -74.5162 39 -74.5162 40 -74.5162 41 -74.5564 42 -74.5564 43 -74.5564 44 -74.5564 45 -74.6771 46 -74.6771 47 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-0.015793 12.53851 4.98129 2.66389 0.007281 -0.016912 0.015793 12.99350 0.00000 7.61120 0.064349 -0.000000 -0.019638 5.76493 0.00000 1.78343 -0.064349 -0.000000 0.019638 12.05880 0.00000 8.91168 -0.011204 -0.000000 0.000445 6.69963 0.00000 0.48295 0.011204 -0.000000 -0.000445 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0173766109 eV energy without entropy= -689.0173766109 energy(sigma->0) = -689.01737661 d Force = 0.3656418E-02[-0.285E-03, 0.760E-02] d Energy = 0.3166093E-02 0.490E-03 d Force =-0.4384565E+01[-0.440E+01,-0.437E+01] d Ewald =-0.5339793E+01 0.955E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1355247E-02 (-0.9395663E-01) number of electron 560.0000088 magnetization augmentation part 35.1296865 magnetization free energy = -0.676922196675E+03 energy without entropy= -0.676922196675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1717306E-02 (-0.2118018E-02) number of electron 560.0000088 magnetization augmentation part 35.1332593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 1.0536 free energy = -0.676923913981E+03 energy without entropy= -0.676923913981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1276600E-03 (-0.4843246E-04) number of electron 560.0000088 magnetization augmentation part 35.1332593 magnetization free energy = -0.676923786321E+03 energy without entropy= -0.676923786321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-0.048643 0.046742 21.55582 2.75040 0.00359 0.000205 -0.048643 -0.046742 11.74156 5.45930 0.07081 0.000205 0.048643 -0.046742 7.01562 5.45930 9.32312 -0.000205 0.048643 0.046742 3.89298 0.00000 2.56675 -0.006380 0.000000 -0.012180 14.86420 0.00000 6.82719 0.006380 0.000000 0.012180 2.12967 0.00000 5.75715 0.002124 0.000000 -0.016406 16.62751 0.00000 3.63678 -0.002124 0.000000 0.016406 23.04455 6.40912 1.15653 0.023624 -0.010509 0.005180 15.34115 6.40912 8.10297 -0.023624 -0.010509 -0.005180 5.52689 1.80057 8.17019 -0.023624 0.010509 -0.005180 13.23029 1.80057 1.22375 0.023624 0.010509 0.005180 20.21222 3.80856 8.61071 -0.007400 0.044377 -0.007248 18.17347 3.80856 0.64879 0.007400 0.044377 0.007248 8.35921 4.40113 0.71601 0.007400 -0.044377 0.007248 10.39796 4.40113 8.67793 -0.007400 -0.044377 -0.007248 20.67237 4.38588 3.84593 -0.006420 -0.074787 -0.021070 17.71333 4.38588 5.41357 0.006420 -0.074787 0.021070 7.89907 3.82382 5.48078 0.006420 0.074787 0.021070 10.85811 3.82382 3.91315 -0.006420 0.074787 -0.021070 20.52183 5.18577 6.13016 -0.007324 -0.015204 0.027175 17.86387 5.18577 3.12934 0.007324 -0.015204 -0.027175 8.04961 3.02393 3.19656 0.007324 0.015204 -0.027175 10.70756 3.02393 6.19738 -0.007324 0.015204 0.027175 20.64336 6.78267 4.28575 -0.054510 0.101423 -0.026776 17.74234 6.78267 4.97375 0.054510 0.101423 0.026776 7.92807 1.42703 5.04097 0.054510 -0.101423 0.026776 10.82910 1.42703 4.35297 -0.054510 -0.101423 -0.026776 20.16872 1.41521 9.07050 -0.009563 -0.023203 -0.017468 18.21698 1.41521 0.18900 0.009563 -0.023203 0.017468 8.40272 6.79448 0.25622 0.009563 0.023203 0.017468 10.35446 6.79448 9.13771 -0.009563 0.023203 -0.017468 21.03434 3.02969 1.38056 0.007227 0.010602 0.005023 17.35136 3.02969 7.87894 -0.007227 0.010602 -0.005023 7.53710 5.18001 7.94616 -0.007227 -0.010602 -0.005023 11.22008 5.18001 1.44778 0.007227 -0.010602 0.005023 22.57279 5.49834 4.87886 0.065194 -0.030657 0.022709 15.81291 5.49834 4.38064 -0.065194 -0.030657 -0.022709 5.99865 2.71136 4.44786 -0.065194 0.030657 -0.022709 12.75853 2.71136 4.94608 0.065194 0.030657 0.022709 3.39915 2.70559 0.14355 -0.033657 0.013153 0.027632 15.35803 2.70559 9.25039 0.033657 0.013153 -0.027632 25.17229 5.50411 9.18317 0.033657 -0.013153 -0.027632 13.21341 5.50411 0.07633 -0.033657 -0.013153 0.027632 0.74482 0.00000 2.15042 0.056120 0.000000 0.036091 18.01235 0.00000 7.24351 -0.056120 0.000000 -0.036091 9.76038 0.00000 6.74095 0.101109 0.000000 0.028908 8.99680 0.00000 2.65299 -0.101109 0.000000 -0.028908 3.59016 2.86009 6.16523 0.022159 -0.050143 0.042936 15.16702 2.86009 3.22870 -0.022159 -0.050143 -0.042936 24.98128 5.34961 3.16149 -0.022159 0.050143 -0.042936 13.40442 5.34961 6.09801 0.022159 0.050143 0.042936 20.03396 5.90630 1.47970 0.070632 -0.019578 0.061051 18.35174 5.90630 7.77980 -0.070632 -0.019578 -0.061051 8.53747 2.30340 7.84702 -0.070632 0.019578 -0.061051 10.21970 2.30340 1.54692 0.070632 0.019578 0.061051 19.43882 2.22556 6.23716 0.040793 -0.102497 0.032661 18.94688 2.22556 3.02234 -0.040793 -0.102497 -0.032661 9.13261 5.98414 3.08956 -0.040793 0.102497 -0.032661 9.62456 5.98414 6.30437 0.040793 0.102497 0.032661 3.55824 3.04345 3.22957 0.022798 0.058241 0.015351 15.19894 3.04345 6.16437 -0.022798 0.058241 -0.015351 25.01320 5.16625 6.09715 -0.022798 -0.058241 -0.015351 13.37250 5.16625 3.16235 0.022798 -0.058241 0.015351 12.05592 0.00000 7.93113 -0.022223 0.000000 -0.009585 6.70126 0.00000 1.46280 0.022223 0.000000 0.009585 1.73766 0.00000 2.11786 -0.060505 0.000000 -0.034588 17.01951 0.00000 7.27608 0.060505 0.000000 0.034588 0.56079 0.00000 3.11259 0.015700 0.000000 -0.075039 18.19639 0.00000 6.28135 -0.015700 0.000000 0.075039 10.69879 0.00000 7.11641 -0.085465 0.000000 -0.021526 8.05839 0.00000 2.27753 0.085465 0.000000 0.021526 9.19551 0.00000 7.53449 0.043123 0.000000 -0.062553 9.56166 0.00000 1.85944 -0.043123 0.000000 0.062553 4.22704 2.51520 6.86561 -0.024708 0.018889 -0.053861 14.53014 2.51520 2.52833 0.024708 0.018889 0.053861 24.34440 5.69450 2.46111 0.024708 -0.018889 0.053861 14.04130 5.69450 6.79839 -0.024708 -0.018889 -0.053861 3.03488 2.08679 5.91069 0.026298 0.002816 -0.005999 15.72229 2.08679 3.48324 -0.026298 0.002816 0.005999 25.53655 6.12291 3.41603 -0.026298 -0.002816 0.005999 12.84914 6.12291 5.84348 0.026298 -0.002816 -0.005999 21.00560 5.95201 1.27380 -0.056149 -0.003821 -0.015313 17.38010 5.95201 7.98570 0.056149 -0.003821 0.015313 7.56584 2.25768 8.05292 0.056149 0.003821 0.015313 11.19133 2.25768 1.34102 -0.056149 0.003821 -0.015313 19.93238 6.44191 2.29589 0.056176 -0.017118 -0.001404 18.45332 6.44191 6.96361 -0.056176 -0.017118 0.001404 8.63906 1.76779 7.03083 -0.056176 0.017118 0.001404 10.11811 1.76779 2.36311 0.056176 0.017118 -0.001404 20.27781 1.83288 5.91609 -0.025508 0.048495 -0.031249 18.10788 1.83288 3.34342 0.025508 0.048495 0.031249 8.29362 6.37682 3.41063 0.025508 -0.048495 0.031249 10.46355 6.37682 5.98330 -0.025508 -0.048495 -0.031249 19.13751 1.62273 6.95057 0.019144 0.034600 -0.034002 19.24819 1.62273 2.30893 -0.019144 0.034600 0.034002 9.43393 6.58697 2.37615 -0.019144 -0.034600 0.034002 9.32325 6.58697 7.01779 0.019144 -0.034600 -0.034002 3.68243 2.06953 3.14546 0.014005 -0.063235 -0.004201 15.07475 2.06953 6.24847 -0.014005 -0.063235 0.004201 24.88901 6.14017 6.18126 -0.014005 0.063235 0.004201 13.49669 6.14017 3.07825 0.014005 0.063235 -0.004201 22.35263 3.22976 2.59696 -0.030687 0.021568 -0.007461 16.03307 3.22976 6.66254 0.030687 0.021568 0.007461 6.21881 4.97994 6.72976 0.030687 -0.021568 0.007461 12.53837 4.97994 2.66417 -0.030687 -0.021568 -0.007461 12.99403 0.00000 7.61131 0.063195 0.000000 -0.016697 5.76315 0.00000 1.78262 -0.063195 0.000000 0.016697 12.05784 0.00000 8.91091 -0.007383 0.000000 0.040456 6.69933 0.00000 0.48302 0.007383 0.000000 -0.040456 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0230219431 eV energy without entropy= -689.0230219431 energy(sigma->0) = -689.02302194 d Force = 0.5684910E-02[ 0.448E-02, 0.689E-02] d Energy = 0.5645332E-02 0.396E-04 d Force =-0.2756696E+01[-0.276E+01,-0.275E+01] d Ewald =-0.1612152E+01-0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005645 1 .order -0.005812 -0.007004 -0.004620 (g-gl).g = 0.334E-01 g.g = 0.261E-01 gl.gl = 0.415E-01 g(Force) = 0.251E-01 g(Stress)= 0.105E-02 ortho =-0.178E-02 gamma = 0.80501 trial = 0.28355 opt step = 0.83327 (harmonic = 0.83327) maximal distance =0.01563996 next E = -689.027668 (d E = -0.01029) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1264827E-01 (-0.3553465E+00) number of electron 560.0000074 magnetization augmentation part 35.1302378 magnetization free energy = -0.676911265707E+03 energy without entropy= -0.676911265707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6721182E-02 (-0.8150879E-02) number of electron 560.0000074 magnetization augmentation part 35.1371437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 1.0408 free energy = -0.676917986889E+03 energy without entropy= -0.676917986889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.5145148E-03 (-0.1912566E-03) number of electron 560.0000074 magnetization augmentation part 35.1371437 magnetization free energy = -0.676917472374E+03 energy without entropy= -0.676917472374E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4635 2 -35.4635 3 -35.1783 4 -35.1783 5 -35.0825 6 -35.0825 7 -35.0825 8 -35.0825 9 -39.2470 10 -39.6695 11 -39.0779 12 -39.0779 13 -38.9871 14 -38.9871 15 -38.9871 16 -38.9871 17 -95.0364 18 -95.0364 19 -95.0364 20 -95.0364 21 -94.8640 22 -94.8640 23 -94.8640 24 -94.8640 25 -93.9118 26 -93.9118 27 -93.5623 28 -93.5623 29 -93.3146 30 -93.3146 31 -93.3146 32 -93.3146 33 -74.4326 34 -74.4326 35 -74.4326 36 -74.4326 37 -74.4951 38 -74.4951 39 -74.4951 40 -74.4951 41 -74.5778 42 -74.5778 43 -74.5778 44 -74.5778 45 -74.6835 46 -74.6835 47 -74.6835 48 -74.6835 49 -74.5767 50 -74.5767 51 -74.5767 52 -74.5767 53 -74.5279 54 -74.5279 55 -74.5279 56 -74.5279 57 -74.6028 58 -74.6028 59 -74.6028 60 -74.6028 61 -74.1618 62 -74.1618 63 -74.1618 64 -74.1618 65 -75.8273 66 -75.8273 67 -75.2474 68 -75.2474 69 -75.2494 70 -75.2494 71 -75.2494 72 -75.2494 73 -74.8432 74 -74.8432 75 -74.8432 76 -74.8432 77 -75.2226 78 -75.2226 79 -75.2226 80 -75.2226 81 -75.1276 82 -75.1276 83 -75.1276 84 -75.1276 85 -75.2222 86 -75.2222 87 -39.0443 88 -39.0443 89 -39.6410 90 -39.6410 91 -38.1304 92 -38.1304 93 -39.3733 94 -39.3733 95 -38.3015 96 -38.3016 97 -38.3015 98 -38.3016 99 -38.8888 100 -38.8887 101 -38.8888 102 -38.8887 103 -38.1446 104 -38.1447 105 -38.1446 106 -38.1447 107 -38.6782 108 -38.6782 109 -38.6782 110 -38.6782 111 -38.8722 112 -38.8723 113 -38.8722 114 -38.8723 115 -38.9354 116 -38.9353 117 -38.9354 118 -38.9353 119 -38.7144 120 -38.7143 121 -38.7144 122 -38.7143 123 -38.4146 124 -38.4148 125 -38.4146 126 -38.4148 127 -38.6938 128 -38.6938 129 -38.9147 130 -38.9147 E-fermi : -0.3276 XC(G=0): -8.5136 alpha+bet : -7.6802 Fermi energy: -0.3276070974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1817 2.00000 2 -28.1817 2.00000 3 -27.9112 2.00000 4 -27.9111 2.00000 5 -27.8114 2.00000 6 -27.8114 2.00000 7 -27.8051 2.00000 8 -27.8051 2.00000 9 -23.5112 2.00000 10 -23.5023 2.00000 11 -23.4442 2.00000 12 -23.4417 2.00000 13 -23.2722 2.00000 14 -23.2649 2.00000 15 -23.2091 2.00000 16 -23.2035 2.00000 17 -20.5440 2.00000 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7.01667 0.004518 0.002581 0.011075 3.68152 2.06984 3.14483 0.010079 -0.070762 -0.009731 15.07322 2.06984 6.24775 -0.010079 -0.070762 0.009731 24.88643 6.13850 6.18009 -0.010079 0.070762 0.009731 13.49474 6.13850 3.07716 0.010079 0.070762 -0.009731 22.35130 3.23101 2.59705 -0.103388 0.031187 -0.052240 16.02988 3.23101 6.66020 0.103388 0.031187 0.052240 6.21666 4.97733 6.72786 0.103388 -0.031187 0.052240 12.53808 4.97733 2.66472 -0.103388 -0.031187 -0.052240 12.99506 0.00000 7.61153 0.058118 0.000000 -0.009907 5.75968 0.00000 1.78105 -0.058118 0.000000 0.009907 12.05598 0.00000 8.90942 -0.000280 0.000000 0.119470 6.69876 0.00000 0.48316 0.000280 0.000000 -0.119470 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0266622173 eV energy without entropy= -689.0266622173 energy(sigma->0) = -689.02666222 d Force = 0.3885279E-02[-0.921E-03, 0.869E-02] d Energy = 0.3640274E-02 0.245E-03 d Force =-0.5359257E+01[-0.537E+01,-0.535E+01] d Ewald =-0.3139809E+01-0.222E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.4526110E-03 (-0.4496416E-01) number of electron 560.0000071 magnetization augmentation part 35.1377384 magnetization free energy = -0.676917534278E+03 energy without entropy= -0.676917534278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6370780E-03 (-0.9241442E-03) number of electron 560.0000071 magnetization augmentation part 35.1377384 magnetization free energy = -0.676918171356E+03 energy without entropy= -0.676918171356E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4632 2 -35.4632 3 -35.1806 4 -35.1806 5 -35.0832 6 -35.0832 7 -35.0832 8 -35.0832 9 -39.2409 10 -39.6617 11 -39.0728 12 -39.0728 13 -38.9884 14 -38.9884 15 -38.9884 16 -38.9884 17 -95.0315 18 -95.0315 19 -95.0315 20 -95.0315 21 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329 8.3308 0.00000 330 8.4666 0.00000 331 8.5109 0.00000 332 8.5273 0.00000 333 8.5383 0.00000 334 8.5430 0.00000 335 8.6131 0.00000 336 8.6188 0.00000 337 8.6237 0.00000 338 8.6529 0.00000 339 8.6643 0.00000 340 8.6824 0.00000 341 8.7472 0.00000 342 8.7516 0.00000 343 8.7927 0.00000 344 8.8224 0.00000 345 8.8776 0.00000 346 8.8869 0.00000 347 8.8902 0.00000 348 8.8991 0.00000 349 8.9414 0.00000 350 8.9446 0.00000 351 8.9920 0.00000 352 9.0458 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1815 2.00000 2 -28.1815 2.00000 3 -27.9133 2.00000 4 -27.9133 2.00000 5 -27.8122 2.00000 6 -27.8122 2.00000 7 -27.8058 2.00000 8 -27.8058 2.00000 9 -23.5048 2.00000 10 -23.4975 2.00000 11 -23.4393 2.00000 12 -23.4350 2.00000 13 -23.2722 2.00000 14 -23.2640 2.00000 15 -23.2080 2.00000 16 -23.2033 2.00000 17 -20.5445 2.00000 18 -20.5339 2.00000 19 -20.1850 2.00000 20 -20.1701 2.00000 21 -19.9712 2.00000 22 -19.9573 2.00000 23 -19.9509 2.00000 24 -19.9478 2.00000 25 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2.06960 6.24708 -0.008189 -0.056837 0.009052 24.88470 6.13814 6.17898 -0.008189 0.056837 0.009052 13.49370 6.13814 3.07636 0.008189 0.056837 -0.009052 22.34975 3.23149 2.59619 -0.099988 0.029084 -0.050778 16.02865 3.23149 6.65915 0.099988 0.029084 0.050778 6.21604 4.97625 6.72725 0.099988 -0.029084 0.050778 12.53713 4.97625 2.66428 -0.099988 -0.029084 -0.050778 12.99507 0.00000 7.61113 0.050233 -0.000000 -0.005539 5.75811 0.00000 1.78040 -0.050233 -0.000000 0.005539 12.05479 0.00000 8.90903 0.002268 -0.000000 0.107648 6.69838 0.00000 0.48250 -0.002268 -0.000000 -0.107648 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0314477939 eV energy without entropy= -689.0314477939 energy(sigma->0) = -689.03144779 d Force = 0.4669112E-02[ 0.425E-02, 0.509E-02] d Energy = 0.4785577E-02-0.116E-03 d Force = 0.7611260E-01[ 0.769E-01, 0.753E-01] d Ewald = 0.1101145E+01-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004786 1 .order -0.004853 -0.005264 -0.004442 (g-gl).g = 0.529E-01 g.g = 0.623E-01 gl.gl = 0.261E-01 g(Force) = 0.613E-01 g(Stress)= 0.999E-03 ortho =-0.117E-02 gamma = 2.02619 trial = 0.08790 opt step = 0.35162 (harmonic = 0.56285) maximal distance =0.01427855 next E = -689.043515 (d E = -0.01685) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7596216E-02 (-0.4166669E+00) number of electron 560.0000064 magnetization augmentation part 35.1304769 magnetization free energy = -0.676909938062E+03 energy without entropy= -0.676909938062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6880531E-02 (-0.9065175E-02) number of electron 560.0000064 magnetization augmentation part 35.1439628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 0.9483 free energy = -0.676916818593E+03 energy without entropy= -0.676916818593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.6760842E-03 (-0.2198470E-03) number of electron 560.0000064 magnetization augmentation part 35.1439628 magnetization free energy = -0.676916142509E+03 energy without entropy= -0.676916142509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4613 2 -35.4613 3 -35.1826 4 -35.1826 5 -35.0805 6 -35.0805 7 -35.0805 8 -35.0805 9 -39.2279 10 -39.6458 11 -39.0645 12 -39.0645 13 -38.9820 14 -38.9820 15 -38.9820 16 -38.9820 17 -95.0350 18 -95.0350 19 -95.0350 20 -95.0350 21 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329 8.3277 0.00000 330 8.4612 0.00000 331 8.5110 0.00000 332 8.5298 0.00000 333 8.5399 0.00000 334 8.5408 0.00000 335 8.6069 0.00000 336 8.6245 0.00000 337 8.6308 0.00000 338 8.6505 0.00000 339 8.6603 0.00000 340 8.6731 0.00000 341 8.7449 0.00000 342 8.7551 0.00000 343 8.7851 0.00000 344 8.8292 0.00000 345 8.8794 0.00000 346 8.8897 0.00000 347 8.8991 0.00000 348 8.9022 0.00000 349 8.9410 0.00000 350 8.9468 0.00000 351 8.9998 0.00000 352 9.0454 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1797 2.00000 2 -28.1797 2.00000 3 -27.9153 2.00000 4 -27.9153 2.00000 5 -27.8094 2.00000 6 -27.8094 2.00000 7 -27.8031 2.00000 8 -27.8031 2.00000 9 -23.4991 2.00000 10 -23.4918 2.00000 11 -23.4332 2.00000 12 -23.4289 2.00000 13 -23.2692 2.00000 14 -23.2608 2.00000 15 -23.2044 2.00000 16 -23.1997 2.00000 17 -20.5475 2.00000 18 -20.5368 2.00000 19 -20.1758 2.00000 20 -20.1606 2.00000 21 -19.9732 2.00000 22 -19.9565 2.00000 23 -19.9492 2.00000 24 -19.9482 2.00000 25 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2.06888 6.24506 -0.001670 -0.006352 0.005769 24.87952 6.13707 6.17566 -0.001670 0.006352 0.005769 13.49057 6.13707 3.07393 0.001670 0.006352 -0.005769 22.34511 3.23292 2.59359 -0.079629 0.020529 -0.040595 16.02498 3.23292 6.65600 0.079629 0.020529 0.040595 6.21416 4.97303 6.72541 0.079629 -0.020529 0.040595 12.53430 4.97303 2.66299 -0.079629 -0.020529 -0.040595 12.99508 0.00000 7.60994 0.017702 -0.000000 0.009829 5.75338 0.00000 1.77846 -0.017702 -0.000000 -0.009829 12.05121 0.00000 8.90788 0.009278 -0.000000 0.061253 6.69725 0.00000 0.48051 -0.009278 -0.000000 -0.061253 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0416951303 eV energy without entropy= -689.0416951303 energy(sigma->0) = -689.04169513 d Force = 0.9740404E-02[ 0.673E-02, 0.128E-01] d Energy = 0.1024734E-01-0.507E-03 d Force = 0.2379728E+00[ 0.245E+00, 0.231E+00] d Ewald = 0.3313926E+01-0.308E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4838078E-01 (-0.1658324E+01) number of electron 560.0000049 magnetization augmentation part 35.1235680 magnetization free energy = -0.676868437808E+03 energy without entropy= -0.676868437808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2712820E-01 (-0.3621916E-01) number of electron 560.0000049 magnetization augmentation part 35.1507411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 0.9285 free energy = -0.676895566010E+03 energy without entropy= -0.676895566010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2171053E-02 (-0.9283985E-03) number of electron 560.0000049 magnetization augmentation part 35.1536923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 1.0033 1.7754 free energy = -0.676893394957E+03 energy without entropy= -0.676893394957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5121299E-03 (-0.6296107E-03) number of electron 560.0000049 magnetization augmentation part 35.1536923 magnetization free energy = -0.676892882827E+03 energy without entropy= -0.676892882827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4674 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2910022 Edisp (eV): -12.15015 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.42025 1127.42025 1127.42025 Ewald -5060.07365 -7919.62978 -7598.59902 0.00000 -0.00000 365.17786 Hartree 6011.24688 4084.59745 4282.37281 -0.00004 -0.00006 321.63609 E(xc) -2507.92483 -2513.27108 -2511.65680 0.00032 0.00004 0.69020 Local -9175.35417 -4590.49553 -5017.62535 0.00323 0.00002 -702.64752 n-local -684.46118 -691.30630 -691.25167 0.00310 -0.00412 -1.82380 augment 155.82004 167.91521 161.04113 0.00100 -0.00024 1.87387 Kinetic 10150.73835 10346.87102 10262.70987 0.06856 0.00138 13.40104 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.26283 -13.88080 -14.04966 -0.00000 0.00000 0.42125 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-0.069885 19.14703 1.61304 6.93834 -0.011787 -0.115022 0.135906 19.20644 1.61304 2.29975 0.011787 -0.115022 -0.135906 9.39922 6.58934 2.37177 0.011787 0.115022 -0.135906 9.33982 6.58934 7.01035 -0.011787 0.115022 0.135906 3.67711 2.06745 3.14109 -0.011114 0.091394 -0.000143 15.06193 2.06745 6.24102 0.011114 0.091394 0.000143 24.86914 6.13493 6.16901 0.011114 -0.091394 0.000143 13.48433 6.13493 3.06908 -0.011114 -0.091394 -0.000143 22.33584 3.23579 2.58838 -0.041685 0.003010 -0.022534 16.01763 3.23579 6.64971 0.041685 0.003010 0.022534 6.21042 4.96659 6.72172 0.041685 -0.003010 0.022534 12.52862 4.96659 2.66039 -0.041685 -0.003010 -0.022534 12.99512 0.00000 7.60754 -0.046420 -0.000000 0.041422 5.74392 0.00000 1.77457 0.046420 -0.000000 -0.041422 12.04406 0.00000 8.90558 0.024666 -0.000000 -0.029427 6.69498 0.00000 0.47654 -0.024666 -0.000000 0.029427 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0430338502 eV energy without entropy= -689.0430338502 energy(sigma->0) = -689.04303385 d Force =-0.2152270E-02[-0.178E-01, 0.135E-01] d Energy = 0.1338720E-02-0.349E-02 d Force = 0.5200036E+00[ 0.550E+00, 0.490E+00] d Ewald = 0.6675557E+01-0.616E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7751704E-02 (-0.5093521E+00) number of electron 560.0000057 magnetization augmentation part 35.1624370 magnetization free energy = -0.676901146661E+03 energy without entropy= -0.676901146661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8709135E-02 (-0.1112462E-01) number of electron 560.0000057 magnetization augmentation part 35.1470434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 0.8917 free energy = -0.676909855796E+03 energy without entropy= -0.676909855796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.8026969E-03 (-0.2554697E-03) number of electron 560.0000057 magnetization augmentation part 35.1470434 magnetization free energy = -0.676909053099E+03 energy without entropy= -0.676909053099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4750 2 -35.4750 3 -35.2077 4 -35.2077 5 -35.0911 6 -35.0911 7 -35.0911 8 -35.0911 9 -39.2117 10 -39.6214 11 -39.0592 12 -39.0592 13 -38.9748 14 -38.9748 15 -38.9748 16 -38.9748 17 -95.0499 18 -95.0499 19 -95.0499 20 -95.0499 21 -94.8697 22 -94.8697 23 -94.8697 24 -94.8697 25 -93.9090 26 -93.9090 27 -93.5455 28 -93.5455 29 -93.3152 30 -93.3152 31 -93.3152 32 -93.3152 33 -74.4151 34 -74.4151 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-0.061694 0.012405 -0.032770 16.02170 3.23420 6.65319 0.061694 0.012405 0.032770 6.21249 4.97015 6.72376 0.061694 -0.012405 0.032770 12.53176 4.97015 2.66183 -0.061694 -0.012405 -0.032770 12.99510 0.00000 7.60887 -0.012394 -0.000000 0.026005 5.74915 0.00000 1.77672 0.012394 -0.000000 -0.026005 12.04801 0.00000 8.90685 0.016741 -0.000000 0.018504 6.69623 0.00000 0.47874 -0.016741 -0.000000 -0.018504 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0455969993 eV energy without entropy= -689.0455969993 energy(sigma->0) = -689.04559700 d Force = 0.4133267E-02[-0.156E-02, 0.983E-02] d Energy = 0.2563149E-02 0.157E-02 d Force =-0.2965405E+00[-0.287E+00,-0.306E+00] d Ewald =-0.3699613E+01 0.340E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2569558E-02 (-0.7341049E-01) number of electron 560.0000057 magnetization augmentation part 35.1373737 magnetization free energy = -0.676912425354E+03 energy without entropy= -0.676912425354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1560964E-02 (-0.1915399E-02) number of electron 560.0000057 magnetization augmentation part 35.1375622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9584 0.9584 free energy = -0.676913986318E+03 energy without entropy= -0.676913986318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2051367E-03 (-0.5681543E-04) number of electron 560.0000057 magnetization augmentation part 35.1375622 magnetization free energy = -0.676913781181E+03 energy without entropy= -0.676913781181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4704 2 -35.4704 3 -35.1994 4 -35.1994 5 -35.0861 6 -35.0861 7 -35.0861 8 -35.0861 9 -39.2118 10 -39.6228 11 -39.0614 12 -39.0614 13 -38.9730 14 -38.9730 15 -38.9730 16 -38.9730 17 -95.0451 18 -95.0451 19 -95.0451 20 -95.0451 21 -94.8652 22 -94.8652 23 -94.8652 24 -94.8652 25 -93.9074 26 -93.9074 27 -93.5472 28 -93.5472 29 -93.3137 30 -93.3137 31 -93.3137 32 -93.3137 33 -74.4138 34 -74.4138 35 -74.4138 36 -74.4138 37 -74.5058 38 -74.5058 39 -74.5058 40 -74.5058 41 -74.5541 42 -74.5541 43 -74.5541 44 -74.5541 45 -74.7067 46 -74.7067 47 -74.7067 48 -74.7067 49 -74.5900 50 -74.5900 51 -74.5900 52 -74.5900 53 -74.5129 54 -74.5129 55 -74.5129 56 -74.5129 57 -74.6189 58 -74.6188 59 -74.6189 60 -74.6188 61 -74.1758 62 -74.1758 63 -74.1758 64 -74.1758 65 -75.8016 66 -75.8016 67 -75.1857 68 -75.1857 69 -75.2464 70 -75.2464 71 -75.2464 72 -75.2464 73 -74.8398 74 -74.8398 75 -74.8398 76 -74.8398 77 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5.43957 4.47228 -0.015451 -0.063179 -0.036755 7.48586 2.76360 4.54401 -0.015451 0.063179 -0.036755 11.26025 2.76360 4.83947 0.015451 0.063179 0.036755 16.82823 2.74420 9.24829 -0.014693 0.074644 -0.029257 21.53941 2.74420 -0.00826 0.014693 0.074644 0.029257 11.72865 5.45896 0.06346 0.014693 -0.074644 0.029257 7.01746 5.45896 9.32001 -0.014693 -0.074644 -0.029257 3.89307 0.00000 2.56261 -0.006954 -0.000000 -0.015615 14.85304 0.00000 6.82086 0.006954 -0.000000 0.015615 2.12516 0.00000 5.73299 0.027196 -0.000000 -0.003445 16.62095 0.00000 3.65049 -0.027196 -0.000000 0.003445 23.03473 6.40238 1.14530 0.047950 -0.005037 -0.011777 15.33290 6.40238 8.09472 -0.047950 -0.005037 0.011777 5.52214 1.80079 8.16645 -0.047950 0.005037 0.011777 13.22397 1.80079 1.21703 0.047950 0.005037 -0.011777 20.19387 3.81215 8.60469 0.011713 -0.038650 0.001705 18.17377 3.81215 0.63533 -0.011713 -0.038650 -0.001705 8.36301 4.39102 0.70705 -0.011713 0.038650 -0.001705 10.38310 4.39102 8.67642 0.011713 0.038650 0.001705 20.66222 4.37390 3.83950 -0.029286 -0.012063 -0.050515 17.70542 4.37390 5.40052 0.029286 -0.012063 0.050515 7.89466 3.82926 5.47224 0.029286 0.012063 0.050515 10.85145 3.82926 3.91123 -0.029286 0.012063 -0.050515 20.51107 5.18728 6.11660 -0.050394 0.017551 0.041698 17.85657 5.18728 3.12342 0.050394 0.017551 -0.041698 8.04581 3.01589 3.19515 0.050394 -0.017551 -0.041698 10.70030 3.01589 6.18832 -0.050394 -0.017551 0.041698 20.62714 6.77937 4.26193 0.040425 -0.056025 -0.003445 17.74049 6.77937 4.97809 -0.040425 -0.056025 0.003445 7.92973 1.42380 5.04981 -0.040425 0.056025 0.003445 10.81638 1.42380 4.33366 0.040425 0.056025 -0.003445 20.14967 1.41072 9.04989 0.049387 0.071395 -0.020227 18.21796 1.41072 0.19013 -0.049387 0.071395 0.020227 8.40720 6.79245 0.26185 -0.049387 -0.071395 0.020227 10.33891 6.79245 9.12162 0.049387 -0.071395 -0.020227 21.02011 3.01991 1.37039 -0.023418 -0.011563 -0.021086 17.34753 3.01991 7.86963 0.023418 -0.011563 0.021086 7.53676 5.18326 7.94135 0.023418 0.011563 0.021086 11.20935 5.18326 1.44212 -0.023418 0.011563 -0.021086 22.56027 5.49058 4.86706 0.017537 0.060250 -0.008721 15.80737 5.49058 4.37296 -0.017537 0.060250 0.008721 5.99661 2.71259 4.44468 -0.017537 -0.060250 0.008721 12.74950 2.71259 4.93879 0.017537 -0.060250 -0.008721 3.38899 2.70309 0.14630 0.019986 -0.027499 -0.029483 15.35711 2.70309 9.23717 -0.019986 -0.027499 0.029483 25.16788 5.50008 9.16544 -0.019986 0.027499 0.029483 13.19976 5.50008 0.07458 0.019986 0.027499 -0.029483 0.75458 0.00000 2.13270 -0.020746 -0.000000 -0.038852 17.99152 0.00000 7.25077 0.020746 -0.000000 0.038852 9.77478 0.00000 6.72966 -0.004824 -0.000000 -0.026883 8.97132 0.00000 2.65382 0.004824 -0.000000 0.026883 3.59205 2.85049 6.15789 -0.021293 -0.006426 0.014290 15.15406 2.85049 3.22558 0.021293 -0.006426 -0.014290 24.96482 5.35267 3.15385 0.021293 0.006426 -0.014290 13.40282 5.35267 6.08617 -0.021293 0.006426 0.014290 20.03923 5.90322 1.48100 -0.022837 -0.028728 0.026898 18.32841 5.90322 7.75902 0.022837 -0.028728 -0.026898 8.51764 2.29995 7.83075 0.022837 0.028728 -0.026898 10.22846 2.29995 1.55272 -0.022837 0.028728 0.026898 19.43461 2.21886 6.22601 -0.017435 0.073266 -0.020501 18.93303 2.21886 3.01401 0.017435 0.073266 0.020501 9.12226 5.98431 3.08574 0.017435 -0.073266 0.020501 9.62384 5.98431 6.29773 -0.017435 -0.073266 -0.020501 3.55913 3.04479 3.22487 0.000521 -0.020071 -0.010612 15.18698 3.04479 6.15860 -0.000521 -0.020071 0.010612 24.99775 5.15838 6.08687 -0.000521 0.020071 0.010612 13.36989 5.15838 3.15315 0.000521 0.020071 -0.010612 12.05594 0.00000 7.92550 0.049267 -0.000000 0.024786 6.69016 0.00000 1.45797 -0.049267 -0.000000 -0.024786 1.74383 0.00000 2.08564 0.041358 -0.000000 -0.033737 17.00227 0.00000 7.29784 -0.041358 -0.000000 0.033737 0.58829 0.00000 3.09572 -0.026179 -0.000000 0.032855 18.15782 0.00000 6.28775 0.026179 -0.000000 -0.032855 10.70688 0.00000 7.11169 0.028779 -0.000000 -0.028234 8.03923 0.00000 2.27178 -0.028779 -0.000000 0.028234 9.20886 0.00000 7.52087 -0.014598 -0.000000 -0.036191 9.53725 0.00000 1.86260 0.014598 -0.000000 0.036191 4.22416 2.51209 6.86363 0.004093 -0.006136 -0.036386 14.52195 2.51209 2.51984 -0.004093 -0.006136 0.036386 24.33271 5.69108 2.44812 -0.004093 0.006136 0.036386 14.03493 5.69108 6.79191 0.004093 0.006136 -0.036386 3.04067 2.07575 5.90003 0.015278 -0.011809 -0.002172 15.70544 2.07575 3.48345 -0.015278 -0.011809 0.002172 25.51621 6.12742 3.41172 -0.015278 0.011809 0.002172 12.85143 6.12742 5.82830 0.015278 0.011809 -0.002172 21.00568 5.93939 1.25919 0.019960 0.001725 -0.041709 17.36196 5.93939 7.98083 -0.019960 0.001725 0.041709 7.55120 2.26378 8.05256 -0.019960 -0.001725 0.041709 11.19491 2.26378 1.33091 0.019960 -0.001725 -0.041709 19.96283 6.42792 2.30607 0.053117 0.030708 0.039095 18.40480 6.42792 6.93396 -0.053117 0.030708 -0.039095 8.59404 1.77525 7.00568 -0.053117 -0.030708 -0.039095 10.15207 1.77525 2.37779 0.053117 -0.030708 0.039095 20.26985 1.84051 5.88462 0.021363 -0.004218 -0.038137 18.09779 1.84051 3.35540 -0.021363 -0.004218 0.038137 8.28703 6.36266 3.42713 -0.021363 0.004218 0.038137 10.45908 6.36266 5.95634 0.021363 0.004218 -0.038137 19.14964 1.61387 6.94048 0.016956 -0.029290 0.038834 19.21800 1.61387 2.29954 -0.016956 -0.029290 -0.038834 9.40724 6.58930 2.37127 -0.016956 0.029290 -0.038834 9.33887 6.58930 7.01220 0.016956 0.029290 0.038834 3.67866 2.06819 3.14174 -0.000845 0.017951 -0.004936 15.06745 2.06819 6.24174 0.000845 0.017951 0.004936 24.87821 6.13497 6.17001 0.000845 -0.017951 0.004936 13.48942 6.13497 3.07001 -0.000845 -0.017951 -0.004936 22.34357 3.23465 2.58857 -0.003844 -0.002380 0.000952 16.02407 3.23465 6.65145 0.003844 -0.002380 -0.000952 6.21330 4.96852 6.72318 0.003844 0.002380 -0.000952 12.53280 4.96852 2.66029 -0.003844 0.002380 0.000952 12.99744 0.00000 7.60804 -0.009500 -0.000000 0.027256 5.74867 0.00000 1.77543 0.009500 -0.000000 -0.027256 12.04896 0.00000 8.90609 0.020368 -0.000000 -0.006212 6.69715 0.00000 0.47738 -0.020368 -0.000000 0.006212 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0520414313 eV energy without entropy= -689.0520414313 energy(sigma->0) = -689.05204143 d Force = 0.5893003E-02[ 0.423E-02, 0.756E-02] d Energy = 0.6444432E-02-0.551E-03 d Force = 0.1663714E+01[ 0.166E+01, 0.167E+01] d Ewald = 0.1849172E+01-0.185E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006444 1 .order -0.006757 -0.008438 -0.005076 (g-gl).g = 0.329E-01 g.g = 0.425E-01 gl.gl = 0.623E-01 g(Force) = 0.374E-01 g(Stress)= 0.505E-02 ortho = 0.466E-02 gamma = 0.52896 trial = 0.18781 opt step = 0.47136 (harmonic = 0.47136) maximal distance =0.01135984 next E = -689.056186 (d E = -0.01059) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1489608E-02 (-0.1598808E+00) number of electron 560.0000057 magnetization augmentation part 35.1296587 magnetization free energy = -0.676912496709E+03 energy without entropy= -0.676912496709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2815915E-02 (-0.3652482E-02) number of electron 560.0000057 magnetization augmentation part 35.1293796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0462 1.0462 free energy = -0.676915312624E+03 energy without entropy= -0.676915312624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4108834E-03 (-0.1066727E-03) number of electron 560.0000057 magnetization augmentation part 35.1293796 magnetization free energy = -0.676914901741E+03 energy without entropy= -0.676914901741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4725 2 -35.4725 3 -35.1985 4 -35.1985 5 -35.0856 6 -35.0856 7 -35.0856 8 -35.0856 9 -39.2090 10 -39.6156 11 -39.0661 12 -39.0661 13 -38.9692 14 -38.9692 15 -38.9692 16 -38.9692 17 -95.0524 18 -95.0524 19 -95.0524 20 -95.0524 21 -94.8628 22 -94.8628 23 -94.8628 24 -94.8628 25 -93.9061 26 -93.9061 27 -93.5498 28 -93.5498 29 -93.3132 30 -93.3132 31 -93.3132 32 -93.3132 33 -74.4132 34 -74.4132 35 -74.4132 36 -74.4132 37 -74.5160 38 -74.5160 39 -74.5160 40 -74.5160 41 -74.5427 42 -74.5427 43 -74.5427 44 -74.5427 45 -74.7113 46 -74.7113 47 -74.7113 48 -74.7113 49 -74.5825 50 -74.5825 51 -74.5825 52 -74.5825 53 -74.5224 54 -74.5224 55 -74.5224 56 -74.5224 57 -74.6330 58 -74.6330 59 -74.6330 60 -74.6330 61 -74.1681 62 -74.1681 63 -74.1681 64 -74.1681 65 -75.8000 66 -75.8000 67 -75.1737 68 -75.1737 69 -75.2515 70 -75.2515 71 -75.2515 72 -75.2515 73 -74.8356 74 -74.8356 75 -74.8356 76 -74.8356 77 -75.1919 78 -75.1919 79 -75.1919 80 -75.1919 81 -75.1240 82 -75.1240 83 -75.1240 84 -75.1240 85 -75.1774 86 -75.1774 87 -39.0572 88 -39.0572 89 -39.6052 90 -39.6052 91 -38.1314 92 -38.1314 93 -39.3392 94 -39.3392 95 -38.3825 96 -38.3826 97 -38.3825 98 -38.3826 99 -38.8928 100 -38.8927 101 -38.8928 102 -38.8927 103 -38.1449 104 -38.1450 105 -38.1449 106 -38.1450 107 -38.6593 108 -38.6592 109 -38.6593 110 -38.6592 111 -38.8392 112 -38.8391 113 -38.8392 114 -38.8391 115 -38.8864 116 -38.8864 117 -38.8864 118 -38.8864 119 -38.6939 120 -38.6938 121 -38.6939 122 -38.6938 123 -38.3502 124 -38.3503 125 -38.3502 126 -38.3503 127 -38.6332 128 -38.6332 129 -38.8416 130 -38.8416 E-fermi : -0.3257 XC(G=0): -8.5184 alpha+bet : -7.6878 Fermi energy: -0.3257179103 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1908 2.00000 2 -28.1908 2.00000 3 -27.9304 2.00000 4 -27.9304 2.00000 5 -27.8141 2.00000 6 -27.8141 2.00000 7 -27.8078 2.00000 8 -27.8077 2.00000 9 -23.4755 2.00000 10 -23.4663 2.00000 11 -23.4075 2.00000 12 -23.4049 2.00000 13 -23.2751 2.00000 14 -23.2676 2.00000 15 -23.2105 2.00000 16 -23.2047 2.00000 17 -20.5218 2.00000 18 -20.5108 2.00000 19 -20.1514 2.00000 20 -20.1353 2.00000 21 -19.9658 2.00000 22 -19.9623 2.00000 23 -19.9255 2.00000 24 -19.9060 2.00000 25 -19.8769 2.00000 26 -19.8679 2.00000 27 -19.8566 2.00000 28 -19.8448 2.00000 29 -19.7874 2.00000 30 -19.7798 2.00000 31 -19.7350 2.00000 32 -19.7274 2.00000 33 -19.7053 2.00000 34 -19.7022 2.00000 35 -19.6273 2.00000 36 -19.6123 2.00000 37 -19.4678 2.00000 38 -19.4613 2.00000 39 -19.3190 2.00000 40 -19.2924 2.00000 41 -19.2579 2.00000 42 -19.2519 2.00000 43 -19.2191 2.00000 44 -19.1978 2.00000 45 -19.1875 2.00000 46 -19.1875 2.00000 47 -19.1813 2.00000 48 -19.1727 2.00000 49 -19.1535 2.00000 50 -19.1485 2.00000 51 -19.1170 2.00000 52 -19.1020 2.00000 53 -19.0722 2.00000 54 -19.0591 2.00000 55 -19.0501 2.00000 56 -19.0189 2.00000 57 -19.0053 2.00000 58 -19.0052 2.00000 59 -18.9636 2.00000 60 -18.9493 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7.75373 -0.028329 -0.003668 -0.032642 8.51671 2.29982 7.82720 -0.028329 0.003668 -0.032642 10.23220 2.29982 1.55308 0.028329 0.003668 0.032642 19.43863 2.21933 6.22177 0.015720 -0.036238 0.034843 18.93652 2.21933 3.01157 -0.015720 -0.036238 -0.034843 9.12340 5.98204 3.08504 -0.015720 0.036238 -0.034843 9.62551 5.98204 6.29524 0.015720 0.036238 0.034843 3.56104 3.04418 3.22435 -0.102403 0.032467 -0.063965 15.18787 3.04418 6.15593 0.102403 0.032467 0.063965 25.00099 5.15720 6.08246 0.102403 -0.032467 0.063965 13.37416 5.15720 3.15088 -0.102403 -0.032467 -0.063965 12.05928 0.00000 7.92352 0.041290 -0.000000 0.064311 6.68963 0.00000 1.45676 -0.041290 -0.000000 -0.064311 1.74574 0.00000 2.07995 0.007319 -0.000000 -0.028614 17.00318 0.00000 7.30032 -0.007319 -0.000000 0.028614 0.59208 0.00000 3.09389 -0.017849 -0.000000 -0.021649 18.15684 0.00000 6.28639 0.017849 -0.000000 0.021649 10.71050 0.00000 7.10962 0.050198 -0.000000 -0.020630 8.03842 0.00000 2.27066 -0.050198 -0.000000 0.020630 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0.025698 -0.006954 18.10040 1.84133 3.35633 0.048804 0.025698 0.006954 8.28728 6.36005 3.42980 0.048804 -0.025698 0.006954 10.46163 6.36005 5.95048 -0.048804 -0.025698 -0.006954 19.15639 1.61136 6.93837 0.052688 0.046218 -0.044577 19.21877 1.61136 2.29497 -0.052688 0.046218 0.044577 9.40565 6.59002 2.36844 -0.052688 -0.046218 0.044577 9.34327 6.59002 7.01184 0.052688 -0.046218 -0.044577 3.67878 2.06812 3.14084 0.004837 -0.013463 -0.007506 15.07013 2.06812 6.23944 -0.004837 -0.013463 0.007506 24.88325 6.13325 6.16597 -0.004837 0.013463 0.007506 13.49190 6.13325 3.06737 0.004837 0.013463 -0.007506 22.34750 3.23533 2.58450 0.084846 -0.025325 0.050972 16.02765 3.23533 6.64884 -0.084846 -0.025325 -0.050972 6.21453 4.96604 6.72231 -0.084846 0.025325 -0.050972 12.53438 4.96604 2.65797 0.084846 0.025325 0.050972 13.00097 0.00000 7.60680 -0.006024 -0.000000 0.030763 5.74794 0.00000 1.77348 0.006024 -0.000000 -0.030763 12.05039 0.00000 8.90493 0.027091 -0.000000 -0.045405 6.69852 0.00000 0.47534 -0.027091 -0.000000 0.045405 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0557565515 eV energy without entropy= -689.0557565515 energy(sigma->0) = -689.05575655 d Force = 0.2760034E-02[-0.863E-03, 0.638E-02] d Energy = 0.3715120E-02-0.955E-03 d Force = 0.2492111E+01[ 0.248E+01, 0.250E+01] d Ewald = 0.2772067E+01-0.280E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1201734E-02 (-0.8363258E-01) number of electron 560.0000055 magnetization augmentation part 35.1254770 magnetization free energy = -0.676916514358E+03 energy without entropy= -0.676916514358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9695749E-03 (-0.1700102E-02) number of electron 560.0000055 magnetization augmentation part 35.1297307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 1.0826 free energy = -0.676917483933E+03 energy without entropy= -0.676917483933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2555984E-03 (-0.5984883E-04) number of electron 560.0000055 magnetization augmentation part 35.1297307 magnetization free energy = -0.676917228335E+03 energy without entropy= -0.676917228335E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4722 2 -35.4722 3 -35.1954 4 -35.1954 5 -35.0849 6 -35.0849 7 -35.0849 8 -35.0849 9 -39.2050 10 -39.6085 11 -39.0691 12 -39.0691 13 -38.9657 14 -38.9657 15 -38.9657 16 -38.9657 17 -95.0552 18 -95.0551 19 -95.0552 20 -95.0551 21 -94.8567 22 -94.8567 23 -94.8567 24 -94.8567 25 -93.9050 26 -93.9050 27 -93.5496 28 -93.5496 29 -93.3130 30 -93.3130 31 -93.3130 32 -93.3130 33 -74.4131 34 -74.4131 35 -74.4131 36 -74.4131 37 -74.5157 38 -74.5157 39 -74.5157 40 -74.5157 41 -74.5562 42 -74.5562 43 -74.5562 44 -74.5562 45 -74.7049 46 -74.7049 47 -74.7049 48 -74.7049 49 -74.5725 50 -74.5725 51 -74.5725 52 -74.5725 53 -74.5176 54 -74.5176 55 -74.5176 56 -74.5176 57 -74.6327 58 -74.6327 59 -74.6327 60 -74.6327 61 -74.1664 62 -74.1664 63 -74.1664 64 -74.1664 65 -75.7956 66 -75.7956 67 -75.1664 68 -75.1664 69 -75.2539 70 -75.2539 71 -75.2539 72 -75.2539 73 -74.8321 74 -74.8321 75 -74.8321 76 -74.8321 77 -75.1908 78 -75.1908 79 -75.1908 80 -75.1908 81 -75.1269 82 -75.1269 83 -75.1269 84 -75.1269 85 -75.1747 86 -75.1747 87 -39.0445 88 -39.0445 89 -39.6007 90 -39.6007 91 -38.1171 92 -38.1171 93 -39.3206 94 -39.3206 95 -38.3793 96 -38.3794 97 -38.3793 98 -38.3794 99 -38.8983 100 -38.8982 101 -38.8983 102 -38.8982 103 -38.1360 104 -38.1361 105 -38.1360 106 -38.1361 107 -38.6506 108 -38.6505 109 -38.6506 110 -38.6505 111 -38.8323 112 -38.8323 113 -38.8323 114 -38.8323 115 -38.8847 116 -38.8847 117 -38.8847 118 -38.8847 119 -38.6958 120 -38.6957 121 -38.6958 122 -38.6957 123 -38.3688 124 -38.3689 125 -38.3688 126 -38.3689 127 -38.6326 128 -38.6326 129 -38.8500 130 -38.8500 E-fermi : -0.3225 XC(G=0): -8.5191 alpha+bet : -7.6889 Fermi energy: -0.3225351025 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1905 2.00000 2 -28.1905 2.00000 3 -27.9275 2.00000 4 -27.9274 2.00000 5 -27.8134 2.00000 6 -27.8134 2.00000 7 -27.8071 2.00000 8 -27.8070 2.00000 9 -23.4755 2.00000 10 -23.4663 2.00000 11 -23.4074 2.00000 12 -23.4048 2.00000 13 -23.2772 2.00000 14 -23.2697 2.00000 15 -23.2126 2.00000 16 -23.2069 2.00000 17 -20.5129 2.00000 18 -20.5018 2.00000 19 -20.1419 2.00000 20 -20.1261 2.00000 21 -19.9698 2.00000 22 -19.9664 2.00000 23 -19.9216 2.00000 24 -19.9019 2.00000 25 -19.8790 2.00000 26 -19.8703 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2.00000 227 -1.9128 2.00000 228 -1.9008 2.00000 229 -1.8001 2.00000 230 -1.7363 2.00000 231 -1.7361 2.00000 232 -1.7258 2.00000 233 -1.7242 2.00000 234 -1.6785 2.00000 235 -1.6651 2.00000 236 -1.6452 2.00000 237 -1.5740 2.00000 238 -1.5158 2.00000 239 -1.4534 2.00000 240 -1.4500 2.00000 241 -1.4298 2.00000 242 -1.4253 2.00000 243 -1.3592 2.00000 244 -1.3318 2.00000 245 -1.3039 2.00000 246 -1.2679 2.00000 247 -1.2501 2.00000 248 -1.2249 2.00000 249 -1.2053 2.00000 250 -1.1882 2.00000 251 -1.1655 2.00000 252 -1.1379 2.00000 253 -1.1215 2.00000 254 -1.1055 2.00000 255 -1.1038 2.00000 256 -1.0705 2.00000 257 -1.0567 2.00000 258 -1.0538 2.00000 259 -1.0498 2.00000 260 -1.0260 2.00000 261 -1.0226 2.00000 262 -1.0048 2.00000 263 -0.9727 2.00000 264 -0.9716 2.00000 265 -0.9301 2.00000 266 -0.9268 2.00000 267 -0.9100 2.00000 268 -0.9084 2.00000 269 -0.8873 2.00000 270 -0.8714 2.00000 271 -0.8642 2.00000 272 -0.8357 2.00000 273 -0.8212 2.00000 274 -0.8186 2.00000 275 -0.7165 2.00000 276 -0.6907 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6.07803 0.072086 -0.032040 0.043503 13.37727 5.15500 3.14742 -0.072086 -0.032040 -0.043503 12.06299 0.00000 7.92139 0.023507 0.000000 0.030254 6.68954 0.00000 1.45461 -0.023507 0.000000 -0.030254 1.74718 0.00000 2.07551 -0.025006 0.000000 -0.020653 17.00535 0.00000 7.30049 0.025006 0.000000 0.020653 0.59426 0.00000 3.09207 -0.010576 0.000000 -0.039645 18.15826 0.00000 6.28393 0.010576 0.000000 0.039645 10.71438 0.00000 7.10659 0.037778 0.000000 -0.025739 8.03814 0.00000 2.26941 -0.037778 0.000000 0.025739 9.21603 0.00000 7.51328 -0.033696 0.000000 -0.004523 9.53649 0.00000 1.86272 0.033696 0.000000 0.004523 4.22417 2.51041 6.86027 0.050454 -0.037573 0.021638 14.52835 2.51041 2.51573 -0.050454 -0.037573 -0.021638 24.34428 5.68812 2.44045 -0.050454 0.037573 -0.021638 14.04010 5.68812 6.78499 0.050454 0.037573 0.021638 3.04323 2.07177 5.89626 -0.000676 -0.035060 -0.003883 15.70929 2.07177 3.47974 0.000676 -0.035060 0.003883 25.52522 6.12676 3.40446 0.000676 0.035060 0.003883 12.85916 6.12676 5.82098 -0.000676 0.035060 -0.003883 21.01887 5.93401 1.24884 -0.050275 -0.001773 -0.024564 17.36552 5.93401 7.97661 0.050275 -0.001773 0.024564 7.54959 2.26453 8.05188 0.050275 0.001773 0.024564 11.20294 2.26453 1.32412 -0.050275 0.001773 -0.024564 19.98448 6.42297 2.30517 0.055441 0.008662 0.010935 18.39991 6.42297 6.92028 -0.055441 0.008662 -0.010935 8.58398 1.77557 6.99555 -0.055441 -0.008662 -0.010935 10.16854 1.77557 2.38045 0.055441 -0.008662 0.010935 20.27961 1.84181 5.86994 -0.071574 0.034225 0.004123 18.10478 1.84181 3.35550 0.071574 0.034225 -0.004123 8.28885 6.35673 3.43078 0.071574 -0.034225 -0.004123 10.46368 6.35673 5.94522 -0.071574 -0.034225 0.004123 19.16346 1.60990 6.93449 0.059725 0.054361 -0.052893 19.22092 1.60990 2.29095 -0.059725 0.054361 0.052893 9.40499 6.58863 2.36623 -0.059725 -0.054361 0.052893 9.34753 6.58863 7.00977 0.059725 -0.054361 -0.052893 3.67918 2.06750 3.13961 0.003603 -0.016265 -0.010485 15.07335 2.06750 6.23639 -0.003603 -0.016265 0.010485 24.88928 6.13103 6.16112 -0.003603 0.016265 0.010485 13.49511 6.13103 3.06433 0.003603 0.016265 -0.010485 22.35377 3.23484 2.58066 0.055707 -0.021041 0.033748 16.03062 3.23484 6.64478 -0.055707 -0.021041 -0.033748 6.21469 4.96370 6.72006 -0.055707 0.021041 -0.033748 12.53783 4.96370 2.65594 0.055707 0.021041 0.033748 13.00439 0.00000 7.60474 0.005082 0.000000 0.031608 5.74814 0.00000 1.77126 -0.005082 0.000000 -0.031608 12.05259 0.00000 8.90197 0.032272 0.000000 -0.011890 6.69994 0.00000 0.47403 -0.032272 0.000000 0.011890 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0622095719 eV energy without entropy= -689.0622095719 energy(sigma->0) = -689.06220957 d Force = 0.5371025E-02[ 0.465E-02, 0.609E-02] d Energy = 0.6453020E-02-0.108E-02 d Force =-0.1911274E+01[-0.191E+01,-0.192E+01] d Ewald =-0.9029987E-01-0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006453 1 .order -0.006734 -0.007613 -0.005855 (g-gl).g = 0.329E-01 g.g = 0.306E-01 gl.gl = 0.425E-01 g(Force) = 0.273E-01 g(Stress)= 0.334E-02 ortho = 0.688E-03 gamma = 0.77375 trial = 0.24452 opt step = 0.97808 (harmonic = 1.05881) maximal distance =0.02073108 next E = -689.072240 (d E = -0.01648) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1141551E-01 (-0.7609547E+00) number of electron 560.0000050 magnetization augmentation part 35.1197956 magnetization free energy = -0.676906068419E+03 energy without entropy= -0.676906068419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9290645E-02 (-0.1586861E-01) number of electron 560.0000050 magnetization augmentation part 35.1313577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 1.0527 free energy = -0.676915359064E+03 energy without entropy= -0.676915359064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2252708E-02 (-0.6604051E-03) number of electron 560.0000050 magnetization augmentation part 35.1364206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 1.0805 1.7013 free energy = -0.676913106357E+03 energy without entropy= -0.676913106357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6205269E-03 (-0.2240637E-03) number of electron 560.0000050 magnetization augmentation part 35.1364206 magnetization free energy = -0.676912485830E+03 energy without entropy= -0.676912485830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4683 2 -35.4683 3 -35.1913 4 -35.1913 5 -35.0906 6 -35.0906 7 -35.0906 8 -35.0906 9 -39.1918 10 -39.5959 11 -39.0687 12 -39.0687 13 -38.9588 14 -38.9588 15 -38.9588 16 -38.9588 17 -95.0600 18 -95.0600 19 -95.0600 20 -95.0600 21 -94.8411 22 -94.8411 23 -94.8411 24 -94.8411 25 -93.9023 26 -93.9023 27 -93.5487 28 -93.5487 29 -93.3158 30 -93.3157 31 -93.3158 32 -93.3157 33 -74.4138 34 -74.4138 35 -74.4138 36 -74.4138 37 -74.5101 38 -74.5101 39 -74.5101 40 -74.5101 41 -74.5834 42 -74.5834 43 -74.5834 44 -74.5834 45 -74.6951 46 -74.6951 47 -74.6951 48 -74.6951 49 -74.5514 50 -74.5514 51 -74.5514 52 -74.5514 53 -74.4978 54 -74.4978 55 -74.4978 56 -74.4978 57 -74.6229 58 -74.6229 59 -74.6229 60 -74.6229 61 -74.1587 62 -74.1587 63 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2.00000 252 -1.1351 2.00000 253 -1.1152 2.00000 254 -1.1051 2.00000 255 -1.0951 2.00000 256 -1.0703 2.00000 257 -1.0510 2.00000 258 -1.0492 2.00000 259 -1.0451 2.00000 260 -1.0231 2.00000 261 -1.0223 2.00000 262 -1.0020 2.00000 263 -0.9713 2.00000 264 -0.9687 2.00000 265 -0.9278 2.00000 266 -0.9204 2.00000 267 -0.9133 2.00000 268 -0.9050 2.00000 269 -0.8828 2.00000 270 -0.8701 2.00000 271 -0.8590 2.00000 272 -0.8309 2.00000 273 -0.8220 2.00000 274 -0.8154 2.00000 275 -0.7067 2.00000 276 -0.6864 2.00000 277 -0.6841 2.00000 278 -0.6816 2.00000 279 -0.6039 2.00000 280 -0.5740 2.00000 281 4.3794 0.00000 282 5.4160 0.00000 283 5.6345 0.00000 284 6.0539 0.00000 285 6.2249 0.00000 286 6.2795 0.00000 287 6.2900 0.00000 288 6.4711 0.00000 289 6.4902 0.00000 290 6.5428 0.00000 291 6.8356 0.00000 292 6.8806 0.00000 293 6.8865 0.00000 294 7.0001 0.00000 295 7.0832 0.00000 296 7.1017 0.00000 297 7.1823 0.00000 298 7.2249 0.00000 299 7.3105 0.00000 300 7.3948 0.00000 301 7.4832 0.00000 302 7.4942 0.00000 303 7.5441 0.00000 304 7.5758 0.00000 305 7.5869 0.00000 306 7.6465 0.00000 307 7.6504 0.00000 308 7.7070 0.00000 309 7.7429 0.00000 310 7.7804 0.00000 311 7.8255 0.00000 312 7.8603 0.00000 313 7.8701 0.00000 314 7.9024 0.00000 315 7.9710 0.00000 316 8.0094 0.00000 317 8.0143 0.00000 318 8.0195 0.00000 319 8.0365 0.00000 320 8.0636 0.00000 321 8.0669 0.00000 322 8.0715 0.00000 323 8.1532 0.00000 324 8.1832 0.00000 325 8.2555 0.00000 326 8.2849 0.00000 327 8.2856 0.00000 328 8.2859 0.00000 329 8.3162 0.00000 330 8.4282 0.00000 331 8.5011 0.00000 332 8.5136 0.00000 333 8.5343 0.00000 334 8.5505 0.00000 335 8.6003 0.00000 336 8.6150 0.00000 337 8.6153 0.00000 338 8.6320 0.00000 339 8.6557 0.00000 340 8.7098 0.00000 341 8.7271 0.00000 342 8.7491 0.00000 343 8.7743 0.00000 344 8.8465 0.00000 345 8.8833 0.00000 346 8.8907 0.00000 347 8.8984 0.00000 348 8.9018 0.00000 349 8.9543 0.00000 350 8.9588 0.00000 351 8.9886 0.00000 352 9.0225 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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0.47008 -0.046006 0.000000 -0.094452 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0699247564 eV energy without entropy= -689.0699247564 energy(sigma->0) = -689.06992476 d Force = 0.6162243E-02[-0.163E-02, 0.140E-01] d Energy = 0.7715184E-02-0.155E-02 d Force =-0.5672663E+01[-0.563E+01,-0.572E+01] d Ewald =-0.2010457E+00-0.547E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2643370E-03 (-0.6156768E-01) number of electron 560.0000049 magnetization augmentation part 35.1324085 magnetization free energy = -0.676913370694E+03 energy without entropy= -0.676913370694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8420223E-03 (-0.1306746E-02) number of electron 560.0000049 magnetization augmentation part 35.1363354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0854 1.0854 free energy = -0.676914212716E+03 energy without entropy= -0.676914212716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1449206E-03 (-0.4090114E-04) number of electron 560.0000049 magnetization augmentation part 35.1363354 magnetization free energy = -0.676914067795E+03 energy without entropy= -0.676914067795E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4670 2 -35.4670 3 -35.1893 4 -35.1893 5 -35.0905 6 -35.0905 7 -35.0905 8 -35.0905 9 -39.1888 10 -39.5919 11 -39.0688 12 -39.0688 13 -38.9569 14 -38.9569 15 -38.9569 16 -38.9569 17 -95.0567 18 -95.0567 19 -95.0567 20 -95.0567 21 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0.018852 24.91225 6.12252 6.14317 0.002451 0.016670 0.018852 13.50732 6.12252 3.05288 -0.002451 0.016670 -0.018852 22.37736 3.23284 2.56635 -0.052005 -0.002599 -0.027702 16.04221 3.23284 6.62969 0.052005 -0.002599 0.027702 6.21562 4.95464 6.71165 0.052005 0.002599 0.027702 12.55077 4.95464 2.64831 -0.052005 0.002599 -0.027702 13.01774 0.00000 7.59724 0.042695 0.000000 0.030707 5.74864 0.00000 1.76272 -0.042695 0.000000 -0.030707 12.06135 0.00000 8.89132 0.047342 0.000000 0.080848 6.70503 0.00000 0.46863 -0.047342 0.000000 -0.080848 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0754485813 eV energy without entropy= -689.0754485813 energy(sigma->0) = -689.07544858 d Force = 0.5514916E-02[ 0.514E-02, 0.589E-02] d Energy = 0.5523825E-02-0.891E-05 d Force =-0.1695714E+01[-0.169E+01,-0.170E+01] d Ewald = 0.1635836E+00-0.186E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005524 1 .order -0.005494 -0.005876 -0.005112 (g-gl).g = 0.545E-01 g.g = 0.562E-01 gl.gl = 0.306E-01 g(Force) = 0.558E-01 g(Stress)= 0.418E-03 ortho =-0.255E-02 gamma = 1.78122 trial = 0.11373 opt step = 0.45492 (harmonic = 0.87463) maximal distance =0.01856023 next E = -689.092519 (d E = -0.02259) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8478483E-02 (-0.5527643E+00) number of electron 560.0000046 magnetization augmentation part 35.1304732 magnetization free energy = -0.676905734233E+03 energy without entropy= -0.676905734233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7683836E-02 (-0.1155703E-01) number of electron 560.0000046 magnetization augmentation part 35.1437952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 1.0491 free energy = -0.676913418069E+03 energy without entropy= -0.676913418069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1383575E-02 (-0.3715729E-03) number of electron 560.0000046 magnetization augmentation part 35.1485402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 1.0351 1.8996 free energy = -0.676912034494E+03 energy without entropy= -0.676912034494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.3914394E-03 (-0.1400477E-03) number of electron 560.0000046 magnetization augmentation part 35.1485402 magnetization free energy = -0.676911643055E+03 energy without entropy= -0.676911643055E+03 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28093 0.00000 3.89165 0.000861 -0.000000 0.015136 5.49454 0.00000 5.45867 -0.000861 -0.000000 -0.015136 2.93699 0.00000 8.80071 -0.017805 -0.000000 -0.004197 15.83848 0.00000 0.54961 0.017805 -0.000000 0.004197 22.72645 5.02792 7.83852 0.004945 -0.002074 0.003972 15.71554 5.02792 1.34036 -0.004945 -0.002074 -0.003972 5.88228 3.15197 1.42608 -0.004945 0.002074 -0.003972 12.89319 3.15197 7.92425 0.004945 0.002074 0.003972 9.38773 0.00000 4.67516 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.47110 4.08994 4.71802 -0.000000 -0.000000 0.000000 14.30437 4.08994 4.63230 -0.000000 -0.000000 0.000000 19.44408 4.06935 2.19847 -0.006309 -0.023729 0.000805 18.99792 4.06935 6.98041 0.006309 -0.023729 -0.000805 9.16465 4.11053 7.06613 0.006309 0.023729 -0.000805 9.61081 4.11053 2.28419 -0.006309 0.023729 0.000805 21.11092 5.41655 4.73601 0.027716 0.086110 -0.076208 17.33107 5.41655 4.44287 -0.027716 0.086110 0.076208 7.49781 2.76334 4.52860 -0.027716 -0.086110 0.076208 11.27766 2.76334 4.82173 0.027716 -0.086110 -0.076208 16.85544 2.73984 9.21603 0.071165 0.010807 0.065845 21.58656 2.73984 -0.03715 -0.071165 0.010807 -0.065845 11.75329 5.44004 0.04857 -0.071165 -0.010807 -0.065845 7.02217 5.44004 9.30176 0.071165 -0.010807 0.065845 3.89917 0.00000 2.55047 -0.010239 -0.000000 -0.020819 14.87630 0.00000 6.79985 0.010239 -0.000000 0.020819 2.12575 0.00000 5.70495 0.028871 -0.000000 -0.005094 16.64972 0.00000 3.64538 -0.028871 -0.000000 0.005094 23.09323 6.38166 1.10873 0.037306 -0.007917 -0.016118 15.34876 6.38166 8.07015 -0.037306 -0.007917 0.016118 5.51550 1.79822 8.15587 -0.037306 0.007917 0.016118 13.25997 1.79822 1.19445 0.037306 0.007917 -0.016118 20.22214 3.80635 8.57232 0.062509 0.086721 0.005288 18.21986 3.80635 0.60656 -0.062509 0.086721 -0.005288 8.38659 4.37353 0.69228 -0.062509 -0.086721 -0.005288 10.38887 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0.001463 20.30697 1.84593 5.82786 0.004361 -0.011961 -0.015137 18.13502 1.84593 3.35102 -0.004361 -0.011961 0.015137 8.30176 6.33396 3.43675 -0.004361 0.011961 0.015137 10.47371 6.33396 5.91358 0.004361 0.011961 -0.015137 19.20977 1.60229 6.90987 0.055861 -0.014780 0.024385 19.23223 1.60229 2.26901 -0.055861 -0.014780 -0.024385 9.39897 6.57759 2.35473 -0.055861 0.014780 -0.024385 9.37650 6.57759 6.99560 0.055861 0.014780 0.024385 3.68181 2.06290 3.13161 -0.005844 0.002431 -0.019930 15.09366 2.06290 6.21871 0.005844 0.002431 0.019930 24.92692 6.11698 6.13299 0.005844 -0.002431 0.019930 13.51508 6.11698 3.04589 -0.005844 -0.002431 -0.019930 22.39174 3.23131 2.55799 -0.084725 0.004339 -0.044890 16.05026 3.23131 6.62089 0.084725 0.004339 0.044890 6.21699 4.94857 6.70661 0.084725 -0.004339 0.044890 12.55848 4.94857 2.64372 -0.084725 -0.004339 -0.044890 13.02705 0.00000 7.59329 0.050722 -0.000000 0.025551 5.74842 0.00000 1.75703 -0.050722 -0.000000 -0.025551 12.06786 0.00000 8.88604 0.049552 -0.000000 0.039288 6.70761 0.00000 0.46429 -0.049552 -0.000000 -0.039288 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0849036573 eV energy without entropy= -689.0849036573 energy(sigma->0) = -689.08490366 d Force = 0.9803332E-02[ 0.420E-02, 0.154E-01] d Energy = 0.9455076E-02 0.348E-03 d Force =-0.5055082E+01[-0.503E+01,-0.508E+01] d Ewald = 0.5350926E+00-0.559E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.3414040E-02 (-0.4330593E-01) number of electron 560.0000046 magnetization augmentation part 35.1441115 magnetization free energy = -0.676908620454E+03 energy without entropy= -0.676908620454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6042798E-03 (-0.9281740E-03) number of electron 560.0000046 magnetization augmentation part 35.1441115 magnetization free energy = -0.676909224734E+03 energy without entropy= -0.676909224734E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4641 2 -35.4641 3 -35.1883 4 -35.1883 5 -35.0856 6 -35.0856 7 -35.0856 8 -35.0856 9 -39.1788 10 -39.5923 11 -39.0644 12 -39.0644 13 -38.9486 14 -38.9486 15 -38.9486 16 -38.9486 17 -95.0462 18 -95.0462 19 -95.0462 20 -95.0462 21 -94.8364 22 -94.8364 23 -94.8364 24 -94.8364 25 -93.8948 26 -93.8948 27 -93.5450 28 -93.5450 29 -93.3147 30 -93.3147 31 -93.3147 32 -93.3147 33 -74.3819 34 -74.3819 35 -74.3819 36 -74.3819 37 -74.5188 38 -74.5188 39 -74.5188 40 -74.5188 41 -74.5737 42 -74.5737 43 -74.5737 44 -74.5737 45 -74.6698 46 -74.6698 47 -74.6698 48 -74.6698 49 -74.5456 50 -74.5456 51 -74.5456 52 -74.5456 53 -74.5014 54 -74.5014 55 -74.5014 56 -74.5014 57 -74.6196 58 -74.6195 59 -74.6196 60 -74.6195 61 -74.1723 62 -74.1723 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28307 0.00000 3.88980 -0.001050 0.000000 0.016511 5.49494 0.00000 5.45784 0.001050 0.000000 -0.016511 2.93625 0.00000 8.79872 -0.017739 0.000000 -0.003423 15.84175 0.00000 0.54892 0.017739 0.000000 0.003423 22.72973 5.02647 7.83566 0.006412 -0.001237 0.001539 15.71852 5.02647 1.33843 -0.006412 -0.001237 -0.001539 5.88340 3.15129 1.42521 -0.006412 0.001237 -0.001539 12.89461 3.15129 7.92243 0.006412 0.001237 0.001539 9.38900 0.00000 4.67382 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47144 4.08888 4.71721 0.000000 0.000000 -0.000000 14.30657 4.08888 4.63043 0.000000 0.000000 -0.000000 19.44742 4.06789 2.19638 -0.006347 -0.018243 0.000070 19.00083 4.06789 6.97771 0.006347 -0.018243 -0.000070 9.16571 4.10987 7.06449 0.006347 0.018243 -0.000070 9.61230 4.10987 2.28315 -0.006347 0.018243 0.000070 21.11437 5.41455 4.73337 0.022876 0.100161 -0.066512 17.33389 5.41455 4.44072 -0.022876 0.100161 0.066512 7.49876 2.76322 4.52749 -0.022876 -0.100161 0.066512 11.27924 2.76322 4.82015 0.022876 -0.100161 -0.066512 16.85760 2.73916 9.21334 0.091548 0.033848 0.086078 21.59066 2.73916 -0.03925 -0.091548 0.033848 -0.086078 11.75553 5.43861 0.04753 -0.091548 -0.033848 -0.086078 7.02247 5.43861 9.30011 0.091548 -0.033848 0.086078 3.89964 0.00000 2.54941 -0.010983 0.000000 -0.017433 14.87836 0.00000 6.79823 0.010983 0.000000 0.017433 2.12595 0.00000 5.70263 0.026934 0.000000 0.005537 16.65205 0.00000 3.64500 -0.026934 0.000000 -0.005537 23.09821 6.37978 1.10587 0.032419 -0.006272 -0.013086 15.35005 6.37978 8.06822 -0.032419 -0.006272 0.013086 5.51492 1.79798 8.15500 -0.032419 0.006272 0.013086 13.26308 1.79798 1.19264 0.032419 0.006272 -0.013086 20.22458 3.80619 8.56944 0.075871 0.074551 0.023275 18.22368 3.80619 0.60465 -0.075871 0.074551 -0.023275 8.38855 4.37158 0.69143 -0.075871 -0.074551 -0.023275 10.38945 4.37158 8.65621 0.075871 -0.074551 0.023275 20.70376 4.35019 3.80385 0.056276 -0.082189 0.088903 17.74450 4.35019 5.37024 -0.056276 -0.082189 -0.088903 7.90937 3.82757 5.45702 -0.056276 0.082189 -0.088903 10.86863 3.82757 3.89062 0.056276 0.082189 0.088903 20.54560 5.17960 6.08122 0.045474 -0.063748 -0.002110 17.90266 5.17960 3.09287 -0.045474 -0.063748 0.002110 8.06753 2.99817 3.17964 -0.045474 0.063748 0.002110 10.71047 2.99817 6.16800 0.045474 0.063748 -0.002110 20.67247 6.74900 4.21343 -0.056465 0.087510 -0.015789 17.77579 6.74900 4.96066 0.056465 0.087510 0.015789 7.94066 1.42877 5.04743 0.056465 -0.087510 0.015789 10.83734 1.42877 4.30021 -0.056465 -0.087510 -0.015789 20.18593 1.41373 8.99820 -0.052033 -0.156701 -0.018100 18.26233 1.41373 0.17590 0.052033 -0.156701 0.018100 8.42720 6.76403 0.26267 0.052033 0.156701 0.018100 10.35080 6.76403 9.08497 -0.052033 0.156701 -0.018100 21.05983 3.00236 1.33584 0.073564 0.020611 0.016435 17.38842 3.00236 7.83825 -0.073564 0.020611 -0.016435 7.55330 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18.34614 5.88372 7.70796 0.024414 0.050838 -0.018887 8.51101 2.29405 7.79474 0.024414 -0.050838 -0.018887 10.26699 2.29405 1.55290 -0.024414 -0.050838 0.018887 19.48000 2.21151 6.18965 -0.057404 0.071853 -0.041211 18.96826 2.21151 2.98444 0.057404 0.071853 0.041211 9.13313 5.96626 3.07122 0.057404 -0.071853 0.041211 9.64487 5.96626 6.27642 -0.057404 -0.071853 -0.041211 3.56456 3.03933 3.21200 0.091780 -0.023844 0.050823 15.21345 3.03933 6.13564 -0.091780 -0.023844 -0.050823 25.04857 5.13844 6.04887 -0.091780 0.023844 -0.050823 13.39968 5.13844 3.12522 0.091780 0.023844 0.050823 12.08830 0.00000 7.90508 -0.061548 0.000000 -0.015250 6.68970 0.00000 1.44256 0.061548 0.000000 0.015250 1.75414 0.00000 2.04459 -0.037767 0.000000 0.035706 17.02387 0.00000 7.30305 0.037767 0.000000 -0.035706 0.61019 0.00000 3.07679 0.012556 0.000000 0.029345 18.16781 0.00000 6.27085 -0.012556 0.000000 -0.029345 10.74181 0.00000 7.08510 -0.049963 0.000000 -0.050427 8.03619 0.00000 2.26253 0.049963 0.000000 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-0.050255 0.000000 -0.029934 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0858145583 eV energy without entropy= -689.0858145583 energy(sigma->0) = -689.08581456 d Force = 0.8272260E-03[ 0.484E-03, 0.117E-02] d Energy = 0.9109010E-03-0.837E-04 d Force =-0.1400888E+01[-0.140E+01,-0.140E+01] d Ewald = 0.1618312E+00-0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.4853743E-02 (-0.7767700E-01) number of electron 560.0000042 magnetization augmentation part 35.1409586 magnetization free energy = -0.676913474197E+03 energy without entropy= -0.676913474197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9901046E-03 (-0.1688472E-02) number of electron 560.0000042 magnetization augmentation part 35.1438219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 1.1116 free energy = -0.676914464302E+03 energy without entropy= -0.676914464302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3043749E-03 (-0.4756566E-04) number of electron 560.0000042 magnetization augmentation part 35.1438219 magnetization free energy = -0.676914159927E+03 energy without entropy= -0.676914159927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4672 2 -35.4672 3 -35.1890 4 -35.1890 5 -35.0844 6 -35.0844 7 -35.0844 8 -35.0844 9 -39.1781 10 -39.5880 11 -39.0640 12 -39.0640 13 -38.9484 14 -38.9484 15 -38.9484 16 -38.9484 17 -95.0436 18 -95.0436 19 -95.0436 20 -95.0436 21 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-38.1615 105 -38.1614 106 -38.1615 107 -38.6195 108 -38.6196 109 -38.6195 110 -38.6196 111 -38.8861 112 -38.8859 113 -38.8861 114 -38.8859 115 -38.9370 116 -38.9371 117 -38.9370 118 -38.9371 119 -38.6859 120 -38.6858 121 -38.6859 122 -38.6858 123 -38.4019 124 -38.4020 125 -38.4019 126 -38.4020 127 -38.6189 128 -38.6189 129 -38.8350 130 -38.8350 E-fermi : -0.3148 XC(G=0): -8.5246 alpha+bet : -7.6992 Fermi energy: -0.3148092104 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1855 2.00000 2 -28.1855 2.00000 3 -27.9209 2.00000 4 -27.9209 2.00000 5 -27.8127 2.00000 6 -27.8127 2.00000 7 -27.8063 2.00000 8 -27.8062 2.00000 9 -23.4868 2.00000 10 -23.4779 2.00000 11 -23.4193 2.00000 12 -23.4167 2.00000 13 -23.2647 2.00000 14 -23.2570 2.00000 15 -23.2002 2.00000 16 -23.1944 2.00000 17 -20.4964 2.00000 18 -20.4846 2.00000 19 -20.0876 2.00000 20 -20.0728 2.00000 21 -19.9630 2.00000 22 -19.9519 2.00000 23 -19.9518 2.00000 24 -19.9382 2.00000 25 -19.8945 2.00000 26 -19.8826 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0.020143 2.12676 0.00000 5.70002 0.028570 -0.000000 -0.002728 16.65588 0.00000 3.64500 -0.028570 -0.000000 0.002728 23.10612 6.37765 1.10302 0.036385 -0.006776 -0.014361 15.35260 6.37765 8.06653 -0.036385 -0.006776 0.014361 5.51456 1.79780 8.15426 -0.036385 0.006776 0.014361 13.26808 1.79780 1.19075 0.036385 0.006776 -0.014361 20.22992 3.80681 8.56685 0.067865 0.065740 0.025459 18.22881 3.80681 0.60270 -0.067865 0.065740 -0.025459 8.39076 4.36865 0.69043 -0.067865 -0.065740 -0.025459 10.39187 4.36865 8.65459 0.067865 -0.065740 0.025459 20.70993 4.34738 3.80261 0.051384 -0.081700 0.071748 17.74880 4.34738 5.36694 -0.051384 -0.081700 -0.071748 7.91075 3.82808 5.45467 -0.051384 0.081700 -0.071748 10.87188 3.82808 3.89034 0.051384 0.081700 0.071748 20.55105 5.17820 6.07860 0.052482 -0.049127 -0.025643 17.90768 5.17820 3.09095 -0.052482 -0.049127 0.025643 8.06963 2.99726 3.17868 -0.052482 0.049127 0.025643 10.71300 2.99726 6.16634 0.052482 0.049127 -0.025643 20.67784 6.74686 4.20981 -0.058420 0.102354 -0.028282 17.78089 6.74686 4.95974 0.058420 0.102354 0.028282 7.94284 1.42860 5.04747 0.058420 -0.102354 0.028282 10.83979 1.42860 4.29755 -0.058420 -0.102354 -0.028282 20.19054 1.41232 8.99399 -0.036928 -0.109034 -0.013299 18.26819 1.41232 0.17556 0.036928 -0.109034 0.013299 8.43014 6.76314 0.26329 0.036928 0.109034 0.013299 10.35249 6.76314 9.08172 -0.036928 0.109034 -0.013299 21.06578 3.00110 1.33385 0.070794 0.015199 -0.001478 17.39294 3.00110 7.83570 -0.070794 0.015199 0.001478 7.55490 5.17436 7.92343 -0.070794 -0.015199 0.001478 11.22774 5.17436 1.42159 0.070794 -0.015199 -0.001478 22.61041 5.47751 4.82562 -0.008967 -0.076474 0.050223 15.84831 5.47751 4.34393 0.008967 -0.076474 -0.050223 6.01027 2.69795 4.43167 0.008967 0.076474 -0.050223 12.77237 2.69795 4.91335 -0.008967 0.076474 0.050223 3.39162 2.69071 0.14123 -0.007982 0.057799 0.039661 15.39101 2.69071 9.20379 0.007982 0.057799 -0.039661 25.22906 5.48474 9.11606 0.007982 -0.057799 -0.039661 13.22967 5.48474 0.05349 -0.007982 -0.057799 0.039661 0.76612 0.00000 2.10985 -0.033978 -0.000000 -0.051162 18.01652 0.00000 7.23516 0.033978 -0.000000 0.051162 9.81421 0.00000 6.69677 0.031688 -0.000000 -0.019280 8.96842 0.00000 2.64825 -0.031688 -0.000000 0.019280 3.59268 2.83571 6.14205 0.004295 -0.049487 0.017216 15.18995 2.83571 3.20297 -0.004295 -0.049487 -0.017216 25.02800 5.33974 3.11523 -0.004295 0.049487 -0.017216 13.43073 5.33974 6.05432 0.004295 0.049487 0.017216 20.10943 5.88262 1.46579 -0.032739 0.036517 0.003266 18.34930 5.88262 7.70376 0.032739 0.036517 -0.003266 8.51125 2.29284 7.79150 0.032739 -0.036517 -0.003266 10.27138 2.29284 1.55352 -0.032739 -0.036517 0.003266 19.48550 2.21112 6.18677 -0.053092 0.058318 -0.038376 18.97323 2.21112 2.98278 0.053092 0.058318 0.038376 9.13518 5.96434 3.07052 0.053092 -0.058318 0.038376 9.64745 5.96434 6.27450 -0.053092 -0.058318 -0.038376 3.56627 3.03870 3.21142 0.023283 -0.006299 0.010185 15.21636 3.03870 6.13359 -0.023283 -0.006299 -0.010185 25.05441 5.13675 6.04586 -0.023283 0.006299 -0.010185 13.40432 5.13675 3.12369 0.023283 0.006299 0.010185 12.09172 0.00000 7.90327 -0.012382 -0.000000 0.014468 6.69091 0.00000 1.44175 0.012382 -0.000000 -0.014468 1.75450 0.00000 2.04138 -0.002091 -0.000000 0.033817 17.02814 0.00000 7.30364 0.002091 -0.000000 -0.033817 0.61237 0.00000 3.07508 0.016360 -0.000000 0.013293 18.17027 0.00000 6.26994 -0.016360 -0.000000 -0.013293 10.74555 0.00000 7.08239 -0.033284 -0.000000 -0.039234 8.03709 0.00000 2.26262 0.033284 -0.000000 0.039234 9.24102 0.00000 7.48240 0.010176 -0.000000 -0.026253 9.54161 0.00000 1.86262 -0.010176 -0.000000 0.026253 4.22975 2.49952 6.84673 -0.026218 0.017250 -0.048242 14.55289 2.49952 2.49828 0.026218 0.017250 0.048242 24.39093 5.67594 2.41055 0.026218 -0.017250 0.048242 14.06779 5.67594 6.75900 -0.026218 -0.017250 -0.048242 3.05173 2.05353 5.88032 0.008478 0.013540 0.000941 15.73090 2.05353 3.46470 -0.008478 0.013540 -0.000941 25.56895 6.12193 3.37696 -0.008478 -0.013540 -0.000941 12.88978 6.12193 5.79259 0.008478 -0.013540 0.000941 21.06724 5.91062 1.21080 0.009162 -0.007026 -0.025927 17.39148 5.91062 7.95875 -0.009162 -0.007026 0.025927 7.55344 2.26484 8.04648 -0.009162 0.007026 0.025927 11.22920 2.26484 1.29853 0.009162 0.007026 -0.025927 20.06971 6.40101 2.29892 0.073047 -0.000878 0.024853 18.38901 6.40101 6.87063 -0.073047 -0.000878 -0.024853 8.55097 1.77444 6.95837 -0.073047 0.000878 -0.024853 10.23167 1.77444 2.38665 0.073047 0.000878 0.024853 20.31478 1.84694 5.81866 0.031025 -0.021886 -0.026523 18.14395 1.84694 3.35089 -0.031025 -0.021886 0.026523 8.30590 6.32851 3.43862 -0.031025 0.021886 0.026523 10.47673 6.32851 5.90640 0.031025 0.021886 -0.026523 19.22332 1.60052 6.90493 0.052682 -0.028751 0.040950 19.23541 1.60052 2.26462 -0.052682 -0.028751 -0.040950 9.39736 6.57494 2.35236 -0.052682 0.028751 -0.040950 9.38527 6.57494 6.99266 0.052682 0.028751 0.040950 3.68276 2.06178 3.12957 -0.003183 0.000580 -0.019714 15.09987 2.06178 6.21545 0.003183 0.000580 0.019714 24.93792 6.11368 6.12772 0.003183 -0.000580 0.019714 13.52081 6.11368 3.04183 -0.003183 -0.000580 -0.019714 22.40130 3.23052 2.55307 -0.030671 -0.006350 -0.015419 16.05742 3.23052 6.61648 0.030671 -0.006350 0.015419 6.21938 4.94493 6.70422 0.030671 0.006350 0.015419 12.56326 4.94493 2.64080 -0.030671 0.006350 -0.015419 13.03441 0.00000 7.59151 0.019194 -0.000000 0.029111 5.74822 0.00000 1.75351 -0.019194 -0.000000 -0.029111 12.07344 0.00000 8.88348 0.045774 -0.000000 -0.002654 6.70919 0.00000 0.46154 -0.045774 -0.000000 0.002654 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0932848467 eV energy without entropy= -689.0932848467 energy(sigma->0) = -689.09328485 d Force = 0.7736003E-02[ 0.679E-02, 0.868E-02] d Energy = 0.7470288E-02 0.266E-03 d Force = 0.2132149E+01[ 0.213E+01, 0.213E+01] d Ewald = 0.3425107E+01-0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007470 1 .order -0.007777 -0.008799 -0.006755 (g-gl).g = 0.315E-01 g.g = 0.408E-01 gl.gl = 0.562E-01 g(Force) = 0.403E-01 g(Stress)= 0.499E-03 ortho = 0.522E-02 gamma = 0.56097 trial = 0.20101 opt step = 0.80404 (harmonic = 0.86505) maximal distance =0.02124054 next E = -689.104748 (d E = -0.01893) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7423510E-02 (-0.6981367E+00) number of electron 560.0000027 magnetization augmentation part 35.1210083 magnetization free energy = -0.676907040792E+03 energy without entropy= -0.676907040792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1048461E-01 (-0.1562974E-01) number of electron 560.0000027 magnetization augmentation part 35.1306989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0409 1.0409 free energy = -0.676917525407E+03 energy without entropy= -0.676917525407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2106433E-02 (-0.4169049E-03) number of electron 560.0000027 magnetization augmentation part 35.1310809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 1.0352 1.9985 free energy = -0.676915418974E+03 energy without entropy= -0.676915418974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.5632145E-03 (-0.2730092E-03) number of electron 560.0000027 magnetization augmentation part 35.1310809 magnetization free energy = -0.676914855760E+03 energy without entropy= -0.676914855760E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4769 2 -35.4769 3 -35.1839 4 -35.1839 5 -35.0723 6 -35.0723 7 -35.0723 8 -35.0723 9 -39.1796 10 -39.5692 11 -39.0611 12 -39.0611 13 -38.9534 14 -38.9534 15 -38.9534 16 -38.9534 17 -95.0376 18 -95.0377 19 -95.0376 20 -95.0377 21 -94.8642 22 -94.8642 23 -94.8642 24 -94.8642 25 -93.8853 26 -93.8853 27 -93.5541 28 -93.5541 29 -93.3087 30 -93.3087 31 -93.3087 32 -93.3087 33 -74.4213 34 -74.4213 35 -74.4213 36 -74.4213 37 -74.5034 38 -74.5034 39 -74.5034 40 -74.5034 41 -74.5304 42 -74.5304 43 -74.5304 44 -74.5304 45 -74.6949 46 -74.6949 47 -74.6949 48 -74.6949 49 -74.5576 50 -74.5576 51 -74.5576 52 -74.5576 53 -74.5255 54 -74.5255 55 -74.5255 56 -74.5255 57 -74.6344 58 -74.6344 59 -74.6344 60 -74.6344 61 -74.1560 62 -74.1560 63 -74.1560 64 -74.1560 65 -75.7651 66 -75.7651 67 -75.0808 68 -75.0808 69 -75.2239 70 -75.2239 71 -75.2239 72 -75.2239 73 -74.8289 74 -74.8289 75 -74.8289 76 -74.8289 77 -75.2275 78 -75.2275 79 -75.2275 80 -75.2275 81 -75.1180 82 -75.1180 83 -75.1180 84 -75.1180 85 -75.1272 86 -75.1272 87 -39.0758 88 -39.0758 89 -39.5843 90 -39.5843 91 -38.0653 92 -38.0653 93 -39.2449 94 -39.2449 95 -38.3188 96 -38.3188 97 -38.3188 98 -38.3188 99 -38.8304 100 -38.8304 101 -38.8304 102 -38.8304 103 -38.1806 104 -38.1807 105 -38.1806 106 -38.1807 107 -38.6299 108 -38.6300 109 -38.6299 110 -38.6300 111 -38.8944 112 -38.8943 113 -38.8944 114 -38.8943 115 -38.9455 116 -38.9456 117 -38.9455 118 -38.9456 119 -38.6795 120 -38.6794 121 -38.6795 122 -38.6794 123 -38.3395 124 -38.3396 125 -38.3395 126 -38.3396 127 -38.5675 128 -38.5675 129 -38.7872 130 -38.7872 E-fermi : -0.3254 XC(G=0): -8.5263 alpha+bet : -7.7008 Fermi energy: -0.3254202261 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1949 2.00000 2 -28.1949 2.00000 3 -27.9158 2.00000 4 -27.9158 2.00000 5 -27.8009 2.00000 6 -27.8008 2.00000 7 -27.7944 2.00000 8 -27.7943 2.00000 9 -23.4902 2.00000 10 -23.4812 2.00000 11 -23.4237 2.00000 12 -23.4210 2.00000 13 -23.2479 2.00000 14 -23.2400 2.00000 15 -23.1826 2.00000 16 -23.1766 2.00000 17 -20.4998 2.00000 18 -20.4878 2.00000 19 -20.0703 2.00000 20 -20.0538 2.00000 21 -19.9741 2.00000 22 -19.9535 2.00000 23 -19.9357 2.00000 24 -19.9299 2.00000 25 -19.9067 2.00000 26 -19.8920 2.00000 27 -19.8262 2.00000 28 -19.8244 2.00000 29 -19.7759 2.00000 30 -19.7744 2.00000 31 -19.7092 2.00000 32 -19.7050 2.00000 33 -19.6756 2.00000 34 -19.6680 2.00000 35 -19.6338 2.00000 36 -19.6166 2.00000 37 -19.4403 2.00000 38 -19.4248 2.00000 39 -19.3152 2.00000 40 -19.2993 2.00000 41 -19.2621 2.00000 42 -19.2582 2.00000 43 -19.2178 2.00000 44 -19.1947 2.00000 45 -19.1874 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3.10802 0.028895 0.094565 0.014538 13.44098 5.33620 6.04790 -0.028895 0.094565 -0.014538 20.13137 5.87930 1.46476 -0.069625 -0.014382 -0.072083 18.35876 5.87930 7.69117 0.069625 -0.014382 0.072083 8.51196 2.28923 7.78178 0.069625 0.014382 0.072083 10.28457 2.28923 1.55538 -0.069625 0.014382 -0.072083 19.50199 2.20994 6.17813 -0.043655 0.005778 -0.020333 18.98814 2.20994 2.97780 0.043655 0.005778 0.020333 9.14134 5.95859 3.06842 0.043655 -0.005778 0.020333 9.65519 5.95859 6.26874 -0.043655 -0.005778 -0.020333 3.57141 3.03682 3.20970 -0.193108 0.051457 -0.110671 15.22512 3.03682 6.12746 0.193108 0.051457 0.110671 25.07191 5.13171 6.03684 0.193108 -0.051457 0.110671 13.41821 5.13171 3.11909 -0.193108 -0.051457 -0.110671 12.10198 0.00000 7.89783 0.121574 -0.000000 0.093174 6.69456 0.00000 1.43933 -0.121574 -0.000000 -0.093174 1.75558 0.00000 2.03177 0.109428 -0.000000 0.029516 17.04096 0.00000 7.30539 -0.109428 -0.000000 -0.029516 0.61890 0.00000 3.06996 0.026100 -0.000000 -0.039274 18.17763 0.00000 6.26720 -0.026100 -0.000000 0.039274 10.75675 0.00000 7.07427 0.025009 -0.000000 -0.001481 8.03978 0.00000 2.26289 -0.025009 -0.000000 0.001481 9.25185 0.00000 7.47212 -0.002099 -0.000000 0.014213 9.54468 0.00000 1.86504 0.002099 -0.000000 -0.014213 4.23255 2.49644 6.84158 -0.020072 0.016001 -0.029789 14.56398 2.49644 2.49558 0.020072 0.016001 0.029789 24.41078 5.67209 2.40496 0.020072 -0.016001 0.029789 14.07935 5.67209 6.75097 -0.020072 -0.016001 -0.029789 3.05533 2.04731 5.87536 0.034466 0.061511 0.014119 15.74121 2.04731 3.46180 -0.034466 0.061511 -0.014119 25.58800 6.12122 3.37119 -0.034466 -0.061511 -0.014119 12.90212 6.12122 5.78474 0.034466 -0.061511 0.014119 21.08563 5.90327 1.20042 0.038508 -0.006025 -0.033521 17.40449 5.90327 7.95550 -0.038508 -0.006025 0.033521 7.55770 2.26526 8.04612 -0.038508 0.006025 0.033521 11.23884 2.26526 1.29104 0.038508 0.006025 -0.033521 20.10278 6.39396 2.29905 0.068678 0.030080 0.081226 18.38735 6.39396 6.85687 -0.068678 0.030080 -0.081226 8.54055 1.77457 6.94749 -0.068678 -0.030080 -0.081226 10.25598 1.77457 2.38967 0.068678 -0.030080 0.081226 20.33016 1.84831 5.80420 0.021373 -0.007276 -0.026768 18.15996 1.84831 3.35173 -0.021373 -0.007276 0.026768 8.31317 6.32022 3.44235 -0.021373 0.007276 0.026768 10.48337 6.32022 5.89481 0.021373 0.007276 -0.026768 19.24825 1.59724 6.89825 0.056695 -0.011836 0.026733 19.24188 1.59724 2.25768 -0.056695 -0.011836 -0.026733 9.39508 6.57129 2.34829 -0.056695 0.011836 -0.026733 9.40145 6.57129 6.98887 0.056695 0.011836 0.026733 3.68471 2.06012 3.12613 0.008190 -0.022864 -0.018691 15.11182 2.06012 6.21103 -0.008190 -0.022864 0.018691 24.95862 6.10841 6.12042 -0.008190 0.022864 0.018691 13.53151 6.10841 3.03551 0.008190 0.022864 -0.018691 22.41793 3.22943 2.54529 0.159396 -0.045151 0.088003 16.07219 3.22943 6.61064 -0.159396 -0.045151 -0.088003 6.22540 4.93910 6.70126 -0.159396 0.045151 -0.088003 12.57114 4.93910 2.63590 0.159396 0.045151 0.088003 13.04871 0.00000 7.58946 -0.084374 -0.000000 0.044885 5.74782 0.00000 1.74770 0.084374 -0.000000 -0.044885 12.08475 0.00000 8.88021 0.032735 -0.000000 -0.095505 6.71178 0.00000 0.45695 -0.032735 -0.000000 0.095505 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1015792077 eV energy without entropy= -689.1015792077 energy(sigma->0) = -689.10157921 d Force = 0.8955146E-02[-0.246E-02, 0.204E-01] d Energy = 0.8294361E-02 0.661E-03 d Force = 0.6411160E+01[ 0.643E+01, 0.639E+01] d Ewald = 0.1028923E+02-0.388E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1137308E-02 (-0.3874184E-01) number of electron 560.0000021 magnetization augmentation part 35.1252673 magnetization free energy = -0.676916556282E+03 energy without entropy= -0.676916556282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6644703E-03 (-0.8777695E-03) number of electron 560.0000021 magnetization augmentation part 35.1252673 magnetization free energy = -0.676917220752E+03 energy without entropy= -0.676917220752E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4770 2 -35.4770 3 -35.1828 4 -35.1828 5 -35.0694 6 -35.0694 7 -35.0694 8 -35.0694 9 -39.1783 10 -39.5695 11 -39.0601 12 -39.0602 13 -38.9545 14 -38.9545 15 -38.9545 16 -38.9545 17 -95.0367 18 -95.0367 19 -95.0367 20 -95.0367 21 -94.8582 22 -94.8582 23 -94.8582 24 -94.8582 25 -93.8836 26 -93.8836 27 -93.5542 28 -93.5542 29 -93.3070 30 -93.3069 31 -93.3070 32 -93.3069 33 -74.4296 34 -74.4296 35 -74.4296 36 -74.4296 37 -74.5052 38 -74.5052 39 -74.5052 40 -74.5052 41 -74.5260 42 -74.5260 43 -74.5260 44 -74.5260 45 -74.7034 46 -74.7034 47 -74.7034 48 -74.7034 49 -74.5671 50 -74.5671 51 -74.5671 52 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XC(G=0): -8.5266 alpha+bet : -7.7013 Fermi energy: -0.3101176234 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1953 2.00000 2 -28.1953 2.00000 3 -27.9150 2.00000 4 -27.9149 2.00000 5 -27.7981 2.00000 6 -27.7981 2.00000 7 -27.7916 2.00000 8 -27.7916 2.00000 9 -23.4892 2.00000 10 -23.4801 2.00000 11 -23.4227 2.00000 12 -23.4199 2.00000 13 -23.2438 2.00000 14 -23.2358 2.00000 15 -23.1786 2.00000 16 -23.1725 2.00000 17 -20.4990 2.00000 18 -20.4869 2.00000 19 -20.0670 2.00000 20 -20.0503 2.00000 21 -19.9754 2.00000 22 -19.9543 2.00000 23 -19.9362 2.00000 24 -19.9305 2.00000 25 -19.9082 2.00000 26 -19.8931 2.00000 27 -19.8281 2.00000 28 -19.8263 2.00000 29 -19.7739 2.00000 30 -19.7728 2.00000 31 -19.7088 2.00000 32 -19.7045 2.00000 33 -19.6711 2.00000 34 -19.6634 2.00000 35 -19.6286 2.00000 36 -19.6106 2.00000 37 -19.4371 2.00000 38 -19.4222 2.00000 39 -19.3154 2.00000 40 -19.2987 2.00000 41 -19.2618 2.00000 42 -19.2566 2.00000 43 -19.2160 2.00000 44 -19.1940 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7.0965 0.00000 296 7.1114 0.00000 297 7.1860 0.00000 298 7.2207 0.00000 299 7.3023 0.00000 300 7.4146 0.00000 301 7.4969 0.00000 302 7.4988 0.00000 303 7.5418 0.00000 304 7.5822 0.00000 305 7.5918 0.00000 306 7.6507 0.00000 307 7.6696 0.00000 308 7.6791 0.00000 309 7.7655 0.00000 310 7.8013 0.00000 311 7.8263 0.00000 312 7.8482 0.00000 313 7.8778 0.00000 314 7.9201 0.00000 315 7.9645 0.00000 316 7.9992 0.00000 317 8.0203 0.00000 318 8.0230 0.00000 319 8.0424 0.00000 320 8.0594 0.00000 321 8.0828 0.00000 322 8.0973 0.00000 323 8.1574 0.00000 324 8.2068 0.00000 325 8.2620 0.00000 326 8.2961 0.00000 327 8.3061 0.00000 328 8.3165 0.00000 329 8.3452 0.00000 330 8.4512 0.00000 331 8.5139 0.00000 332 8.5259 0.00000 333 8.5289 0.00000 334 8.5530 0.00000 335 8.6080 0.00000 336 8.6103 0.00000 337 8.6321 0.00000 338 8.6457 0.00000 339 8.6508 0.00000 340 8.6714 0.00000 341 8.7331 0.00000 342 8.7377 0.00000 343 8.7877 0.00000 344 8.8543 0.00000 345 8.8609 0.00000 346 8.8664 0.00000 347 8.8916 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0.027781 0.078355 18.38642 6.39250 6.85360 -0.067956 0.027781 -0.078355 8.53780 1.77453 6.94477 -0.067956 -0.027781 -0.078355 10.26165 1.77453 2.39073 0.067956 -0.027781 0.078355 20.33342 1.84863 5.80095 0.012321 -0.000883 -0.023708 18.16326 1.84863 3.35221 -0.012321 -0.000883 0.023708 8.31464 6.31840 3.44338 -0.012321 0.000883 0.023708 10.48481 6.31840 5.89213 0.012321 0.000883 -0.023708 19.25388 1.59646 6.89697 0.056315 -0.005065 0.021348 19.24280 1.59646 2.25619 -0.056315 -0.005065 -0.021348 9.39419 6.57058 2.34736 -0.056315 0.005065 -0.021348 9.40527 6.57058 6.98814 0.056315 0.005065 0.021348 3.68515 2.05969 3.12529 0.008464 -0.016574 -0.018145 15.11431 2.05969 6.21021 -0.008464 -0.016574 0.018145 24.96292 6.10735 6.11904 -0.008464 0.016574 0.018145 13.53376 6.10735 3.03412 0.008464 0.016574 -0.018145 22.42183 3.22908 2.54399 0.159030 -0.044249 0.086316 16.07485 3.22908 6.60916 -0.159030 -0.044249 -0.086316 6.22624 4.93795 6.70034 -0.159030 0.044249 -0.086316 12.57321 4.93795 2.63517 0.159030 0.044249 0.086316 13.05158 0.00000 7.58923 -0.086655 0.000000 0.042112 5.74788 0.00000 1.74627 0.086655 0.000000 -0.042112 12.08732 0.00000 8.87925 0.029334 0.000000 -0.089819 6.71214 0.00000 0.45625 -0.029334 0.000000 0.089819 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1059570765 eV energy without entropy= -689.1059570765 energy(sigma->0) = -689.10595708 d Force = 0.4326033E-02[ 0.421E-02, 0.444E-02] d Energy = 0.4377869E-02-0.518E-04 d Force = 0.9009062E+00[ 0.904E+00, 0.898E+00] d Ewald = 0.1840510E+01-0.940E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004378 1 .order -0.004099 -0.004109 -0.004089 (g-gl).g = 0.897E-01 g.g = 0.790E-01 gl.gl = 0.408E-01 g(Force) = 0.784E-01 g(Stress)= 0.681E-03 ortho =-0.676E-02 gamma = 2.19492 trial = 0.06400 opt step = 0.25599 (harmonic = 13.11472) maximal distance =0.01569144 next E = -689.522564 (d E = -0.42098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6198640E-03 (-0.3431252E+00) number of electron 560.0000001 magnetization augmentation part 35.1148218 magnetization free energy = -0.676917176146E+03 energy without entropy= -0.676917176146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5126212E-02 (-0.7130564E-02) number of electron 560.0000001 magnetization augmentation part 35.1218281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 1.0397 free energy = -0.676922302358E+03 energy without entropy= -0.676922302358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9035999E-03 (-0.1474280E-03) number of electron 560.0000001 magnetization augmentation part 35.1218281 magnetization free energy = -0.676921398758E+03 energy without entropy= -0.676921398758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4784 2 -35.4784 3 -35.1826 4 -35.1826 5 -35.0667 6 -35.0667 7 -35.0667 8 -35.0667 9 -39.1655 10 -39.5581 11 -39.0589 12 -39.0589 13 -38.9553 14 -38.9553 15 -38.9553 16 -38.9553 17 -95.0369 18 -95.0369 19 -95.0369 20 -95.0369 21 -94.8597 22 -94.8597 23 -94.8597 24 -94.8597 25 -93.8838 26 -93.8838 27 -93.5558 28 -93.5558 29 -93.3034 30 -93.3034 31 -93.3034 32 -93.3034 33 -74.4289 34 -74.4289 35 -74.4289 36 -74.4289 37 -74.4981 38 -74.4981 39 -74.4981 40 -74.4981 41 -74.5309 42 -74.5309 43 -74.5309 44 -74.5309 45 -74.7088 46 -74.7088 47 -74.7088 48 -74.7088 49 -74.5697 50 -74.5697 51 -74.5697 52 -74.5697 53 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alpha+bet : -7.7027 Fermi energy: -0.3154726071 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1966 2.00000 2 -28.1966 2.00000 3 -27.9148 2.00000 4 -27.9147 2.00000 5 -27.7955 2.00000 6 -27.7955 2.00000 7 -27.7890 2.00000 8 -27.7889 2.00000 9 -23.4878 2.00000 10 -23.4788 2.00000 11 -23.4215 2.00000 12 -23.4188 2.00000 13 -23.2357 2.00000 14 -23.2277 2.00000 15 -23.1710 2.00000 16 -23.1649 2.00000 17 -20.4913 2.00000 18 -20.4788 2.00000 19 -20.0575 2.00000 20 -20.0406 2.00000 21 -19.9763 2.00000 22 -19.9541 2.00000 23 -19.9363 2.00000 24 -19.9308 2.00000 25 -19.9092 2.00000 26 -19.8934 2.00000 27 -19.8311 2.00000 28 -19.8296 2.00000 29 -19.7682 2.00000 30 -19.7676 2.00000 31 -19.7064 2.00000 32 -19.7021 2.00000 33 -19.6678 2.00000 34 -19.6595 2.00000 35 -19.6269 2.00000 36 -19.6078 2.00000 37 -19.4320 2.00000 38 -19.4181 2.00000 39 -19.3136 2.00000 40 -19.2949 2.00000 41 -19.2562 2.00000 42 -19.2495 2.00000 43 -19.2126 2.00000 44 -19.1992 2.00000 45 -19.1932 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0.00000 349 8.9245 0.00000 350 8.9457 0.00000 351 9.0096 0.00000 352 9.0429 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1966 2.00000 2 -28.1966 2.00000 3 -27.9148 2.00000 4 -27.9148 2.00000 5 -27.7955 2.00000 6 -27.7955 2.00000 7 -27.7890 2.00000 8 -27.7890 2.00000 9 -23.4871 2.00000 10 -23.4796 2.00000 11 -23.4224 2.00000 12 -23.4179 2.00000 13 -23.2362 2.00000 14 -23.2273 2.00000 15 -23.1706 2.00000 16 -23.1654 2.00000 17 -20.4913 2.00000 18 -20.4788 2.00000 19 -20.0572 2.00000 20 -20.0408 2.00000 21 -19.9766 2.00000 22 -19.9534 2.00000 23 -19.9339 2.00000 24 -19.9325 2.00000 25 -19.9108 2.00000 26 -19.8930 2.00000 27 -19.8303 2.00000 28 -19.8302 2.00000 29 -19.7686 2.00000 30 -19.7685 2.00000 31 -19.7047 2.00000 32 -19.7039 2.00000 33 -19.6671 2.00000 34 -19.6595 2.00000 35 -19.6259 2.00000 36 -19.6084 2.00000 37 -19.4309 2.00000 38 -19.4189 2.00000 39 -19.3119 2.00000 40 -19.2995 2.00000 41 -19.2601 2.00000 42 -19.2443 2.00000 43 -19.2104 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4.93452 2.63296 0.155812 0.042025 0.082357 13.06018 0.00000 7.58857 -0.096401 0.000000 0.036276 5.74804 0.00000 1.74197 0.096401 0.000000 -0.036276 12.09502 0.00000 8.87639 0.021457 0.000000 -0.078286 6.71320 0.00000 0.45415 -0.021457 0.000000 0.078286 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1161626617 eV energy without entropy= -689.1161626617 energy(sigma->0) = -689.11616266 d Force = 0.1058896E-01[ 0.855E-02, 0.126E-01] d Energy = 0.1020559E-01 0.383E-03 d Force = 0.2727517E+01[ 0.275E+01, 0.270E+01] d Ewald = 0.5549209E+01-0.282E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2313041E-01 (-0.1361776E+01) number of electron 559.9999958 magnetization augmentation part 35.0954375 magnetization free energy = -0.676899171951E+03 energy without entropy= -0.676899171951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2137665E-01 (-0.2876744E-01) number of electron 559.9999958 magnetization augmentation part 35.1104247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 1.0181 free energy = -0.676920548597E+03 energy without entropy= -0.676920548597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2920603E-02 (-0.6043298E-03) number of electron 559.9999958 magnetization augmentation part 35.1116349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 1.0128 2.0617 free energy = -0.676917627994E+03 energy without entropy= -0.676917627994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) 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2.53237 0.151613 -0.037484 0.075656 16.09882 3.22597 6.59589 -0.151613 -0.037484 -0.075656 6.23387 4.92765 6.69206 -0.151613 0.037484 -0.075656 12.59189 4.92765 2.62855 0.151613 0.037484 0.075656 13.07738 0.00000 7.58723 -0.120371 -0.000000 0.026565 5.74838 0.00000 1.73338 0.120371 -0.000000 -0.026565 12.11043 0.00000 8.87065 0.006013 -0.000000 -0.054068 6.71533 0.00000 0.44996 -0.006013 -0.000000 0.054068 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1236904162 eV energy without entropy= -689.1236904162 energy(sigma->0) = -689.12369042 d Force = 0.4867148E-02[-0.737E-02, 0.171E-01] d Energy = 0.7527754E-02-0.266E-02 d Force = 0.5573122E+01[ 0.566E+01, 0.548E+01] d Ewald = 0.1122489E+02-0.565E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.8721177E-03 (-0.1002473E+00) number of electron 559.9999969 magnetization augmentation part 35.1169272 magnetization free energy = -0.676918500111E+03 energy without entropy= -0.676918500111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1547394E-02 (-0.2028205E-02) number of electron 559.9999969 magnetization augmentation part 35.1131477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.676920047505E+03 energy without entropy= -0.676920047505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.2320651E-03 (-0.3651192E-04) number of electron 559.9999969 magnetization augmentation part 35.1131477 magnetization free energy = -0.676919815440E+03 energy without entropy= -0.676919815440E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4879 2 -35.4879 3 -35.1899 4 -35.1899 5 -35.0657 6 -35.0657 7 -35.0657 8 -35.0657 9 -39.1395 10 -39.5387 11 -39.0590 12 -39.0590 13 -38.9619 14 -38.9619 15 -38.9619 16 -38.9619 17 -95.0413 18 -95.0413 19 -95.0413 20 -95.0413 21 -94.8692 22 -94.8692 23 -94.8692 24 -94.8692 25 -93.8802 26 -93.8802 27 -93.5584 28 -93.5584 29 -93.2979 30 -93.2979 31 -93.2979 32 -93.2979 33 -74.4355 34 -74.4355 35 -74.4355 36 -74.4355 37 -74.4940 38 -74.4940 39 -74.4940 40 -74.4940 41 -74.5392 42 -74.5392 43 -74.5392 44 -74.5392 45 -74.7187 46 -74.7187 47 -74.7187 48 -74.7187 49 -74.5805 50 -74.5805 51 -74.5805 52 -74.5805 53 -74.4978 54 -74.4978 55 -74.4978 56 -74.4978 57 -74.6260 58 -74.6260 59 -74.6260 60 -74.6260 61 -74.1774 62 -74.1774 63 -74.1774 64 -74.1774 65 -75.7488 66 -75.7488 67 -75.0435 68 -75.0435 69 -75.2182 70 -75.2182 71 -75.2182 72 -75.2182 73 -74.8115 74 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0.00000 0.45110 -0.011147 -0.000000 0.059407 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1233089616 eV energy without entropy= -689.1233089616 energy(sigma->0) = -689.12330896 d Force = 0.5100950E-03[-0.996E-03, 0.202E-02] d Energy =-0.3814546E-03 0.892E-03 d Force =-0.1549055E+01[-0.154E+01,-0.156E+01] d Ewald =-0.3082062E+01 0.153E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4497051E-02 (-0.5966076E-01) number of electron 559.9999962 magnetization augmentation part 35.1147977 magnetization free energy = -0.676924544556E+03 energy without entropy= -0.676924544556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1243843E-02 (-0.1591684E-02) number of electron 559.9999962 magnetization augmentation part 35.1183665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 1.1304 free energy = -0.676925788399E+03 energy without entropy= -0.676925788399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2131761E-03 (-0.5120947E-04) number of electron 559.9999962 magnetization augmentation part 35.1183665 magnetization free energy = -0.676925575223E+03 energy without entropy= -0.676925575223E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4843 2 -35.4843 3 -35.1878 4 -35.1878 5 -35.0636 6 -35.0636 7 -35.0636 8 -35.0636 9 -39.1340 10 -39.5446 11 -39.0588 12 -39.0588 13 -38.9618 14 -38.9618 15 -38.9618 16 -38.9618 17 -95.0412 18 -95.0412 19 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-38.8421 103 -38.1680 104 -38.1682 105 -38.1680 106 -38.1682 107 -38.5817 108 -38.5816 109 -38.5817 110 -38.5816 111 -38.8990 112 -38.8989 113 -38.8990 114 -38.8989 115 -38.9501 116 -38.9499 117 -38.9501 118 -38.9499 119 -38.6534 120 -38.6533 121 -38.6534 122 -38.6533 123 -38.3649 124 -38.3650 125 -38.3649 126 -38.3650 127 -38.5614 128 -38.5614 129 -38.7765 130 -38.7765 E-fermi : -0.3237 XC(G=0): -8.5300 alpha+bet : -7.7061 Fermi energy: -0.3236921440 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2025 2.00000 2 -28.2025 2.00000 3 -27.9201 2.00000 4 -27.9200 2.00000 5 -27.7924 2.00000 6 -27.7924 2.00000 7 -27.7859 2.00000 8 -27.7858 2.00000 9 -23.4860 2.00000 10 -23.4769 2.00000 11 -23.4198 2.00000 12 -23.4170 2.00000 13 -23.2414 2.00000 14 -23.2333 2.00000 15 -23.1778 2.00000 16 -23.1717 2.00000 17 -20.4793 2.00000 18 -20.4660 2.00000 19 -20.0348 2.00000 20 -20.0177 2.00000 21 -19.9885 2.00000 22 -19.9646 2.00000 23 -19.9402 2.00000 24 -19.9348 2.00000 25 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2.13524 0.00000 5.67557 0.009163 0.000000 0.001134 16.68692 0.00000 3.64694 -0.009163 0.000000 -0.001134 23.17510 6.35785 1.07871 0.008728 -0.002900 -0.000931 15.37261 6.35785 8.05260 -0.008728 -0.002900 0.000931 5.50984 1.79633 8.14819 -0.008728 0.002900 0.000931 13.31233 1.79633 1.17431 0.008728 0.002900 -0.000931 20.27704 3.81313 8.54591 0.023102 -0.081374 0.025094 18.27067 3.81313 0.58539 -0.023102 -0.081374 -0.025094 8.40790 4.34106 0.68099 -0.023102 0.081374 -0.025094 10.41427 4.34106 8.64151 0.023102 0.081374 0.025094 20.76360 4.31890 3.79307 -0.012473 -0.006598 -0.044438 17.78411 4.31890 5.33823 0.012473 -0.006598 0.044438 7.92134 3.83529 5.43383 0.012473 0.006598 0.044438 10.90082 3.83529 3.88867 -0.012473 0.006598 -0.044438 20.59908 5.16510 6.05421 -0.039438 0.011820 0.066068 17.94863 5.16510 3.07709 0.039438 0.011820 -0.066068 8.08585 2.98909 3.17269 0.039438 -0.011820 -0.066068 10.73631 2.98909 6.14981 -0.039438 -0.011820 0.066068 20.72154 6.73109 4.17644 0.021302 -0.060037 -0.008792 17.82617 6.73109 4.95486 -0.021302 -0.060037 0.008792 7.96340 1.42310 5.05046 -0.021302 0.060037 0.008792 10.85876 1.42310 4.27204 0.021302 0.060037 -0.008792 20.23045 1.40264 8.95741 0.063960 0.184268 0.011590 18.31726 1.40264 0.17390 -0.063960 0.184268 -0.011590 8.45449 6.75155 0.26950 -0.063960 -0.184268 -0.011590 10.36768 6.75155 9.05300 0.063960 -0.184268 0.011590 21.11822 2.98941 1.31495 0.014506 -0.020956 -0.096589 17.42949 2.98941 7.81636 -0.014506 -0.020956 0.096589 7.56672 5.16478 7.91195 -0.014506 0.020956 0.096589 11.25545 5.16478 1.41055 0.014506 0.020956 -0.096589 22.65616 5.45885 4.80942 0.059181 0.033692 -0.000450 15.89155 5.45885 4.32189 -0.059181 0.033692 0.000450 6.02878 2.69533 4.41749 -0.059181 -0.033692 0.000450 12.79339 2.69533 4.90502 0.059181 -0.033692 -0.000450 3.39377 2.68874 0.14305 -0.061135 -0.019630 -0.032525 15.42840 2.68874 9.17945 0.061135 -0.019630 0.032525 25.29117 5.46545 9.08385 0.061135 0.019630 0.032525 13.25654 5.46545 0.04745 -0.061135 0.019630 -0.032525 0.77372 0.00000 2.09042 -0.024269 0.000000 -0.005527 18.04845 0.00000 7.23208 0.024269 0.000000 0.005527 9.85294 0.00000 6.67163 -0.032088 0.000000 -0.076730 8.96923 0.00000 2.65087 0.032088 0.000000 0.076730 3.59617 2.82245 6.13045 0.002431 0.001347 -0.045023 15.22600 2.82245 3.19206 -0.002431 0.001347 0.045023 25.08877 5.33174 3.09646 -0.002431 -0.001347 0.045023 13.45894 5.33174 6.03485 0.002431 -0.001347 -0.045023 20.17083 5.87230 1.46279 -0.012019 0.029957 -0.008132 18.37687 5.87230 7.66852 0.012019 0.029957 0.008132 8.51410 2.28189 7.76412 0.012019 -0.029957 0.008132 10.30806 2.28189 1.55839 -0.012019 -0.029957 -0.008132 19.53174 2.20666 6.16134 0.018280 -0.091525 -0.004866 19.01597 2.20666 2.96997 -0.018280 -0.091525 0.004866 9.15320 5.94753 3.06557 -0.018280 0.091525 0.004866 9.66896 5.94753 6.25694 0.018280 0.091525 -0.004866 3.57509 3.03434 3.20243 -0.064541 -0.024881 -0.045586 15.24708 3.03434 6.12007 0.064541 -0.024881 0.045586 25.10985 5.11985 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24.99643 6.09788 6.10841 -0.002394 -0.028728 0.018333 13.55127 6.09788 3.02289 0.002394 -0.028728 -0.018333 22.45329 3.22572 2.53440 0.062738 -0.019034 0.026393 16.09442 3.22572 6.59691 -0.062738 -0.019034 -0.026393 6.23165 4.92846 6.69251 -0.062738 0.019034 -0.026393 12.59052 4.92846 2.62999 0.062738 0.019034 0.026393 13.07340 0.00000 7.58814 -0.045546 0.000000 0.010702 5.74876 0.00000 1.73436 0.045546 0.000000 -0.010702 12.10775 0.00000 8.87144 0.012411 0.000000 -0.020018 6.71442 0.00000 0.45106 -0.012411 0.000000 0.020018 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1325857816 eV energy without entropy= -689.1325857816 energy(sigma->0) = -689.13258578 d Force = 0.9182685E-02[ 0.697E-02, 0.114E-01] d Energy = 0.9276820E-02-0.941E-04 d Force =-0.4041748E+01[-0.405E+01,-0.403E+01] d Ewald =-0.2513262E+01-0.153E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009277 1 .order -0.009379 -0.011505 -0.007253 (g-gl).g = 0.287E-01 g.g = 0.700E-01 gl.gl = 0.790E-01 g(Force) = 0.686E-01 g(Stress)= 0.146E-02 ortho = 0.737E-02 gamma = 0.36323 trial = 0.15827 opt step = 0.42823 (harmonic = 0.42823) maximal distance =0.01087322 next E = -689.138873 (d E = -0.01556) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3319906E-02 (-0.1689420E+00) number of electron 559.9999953 magnetization augmentation part 35.1252585 magnetization free energy = -0.676922468493E+03 energy without entropy= -0.676922468493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3217399E-02 (-0.4248898E-02) number of electron 559.9999953 magnetization augmentation part 35.1307947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 1.1873 free energy = -0.676925685892E+03 energy without entropy= -0.676925685892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.5692829E-03 (-0.1470180E-03) number of electron 559.9999953 magnetization augmentation part 35.1307947 magnetization free energy = -0.676925116609E+03 energy without entropy= -0.676925116609E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4813 2 -35.4813 3 -35.1870 4 -35.1870 5 -35.0623 6 -35.0623 7 -35.0623 8 -35.0623 9 -39.1206 10 -39.5523 11 -39.0604 12 -39.0604 13 -38.9638 14 -38.9638 15 -38.9638 16 -38.9638 17 -95.0465 18 -95.0465 19 -95.0465 20 -95.0465 21 -94.8440 22 -94.8440 23 -94.8440 24 -94.8440 25 -93.8765 26 -93.8765 27 -93.5510 28 -93.5510 29 -93.2962 30 -93.2962 31 -93.2962 32 -93.2962 33 -74.3880 34 -74.3880 35 -74.3880 36 -74.3880 37 -74.5125 38 -74.5125 39 -74.5125 40 -74.5125 41 -74.5636 42 -74.5636 43 -74.5636 44 -74.5636 45 -74.7109 46 -74.7109 47 -74.7109 48 -74.7109 49 -74.5784 50 -74.5784 51 -74.5784 52 -74.5784 53 -74.4867 54 -74.4867 55 -74.4867 56 -74.4867 57 -74.6187 58 -74.6187 59 -74.6187 60 -74.6187 61 -74.1696 62 -74.1696 63 -74.1696 64 -74.1696 65 -75.7411 66 -75.7411 67 -75.0304 68 -75.0304 69 -75.2164 70 -75.2164 71 -75.2164 72 -75.2164 73 -74.8073 74 -74.8073 75 -74.8073 76 -74.8073 77 -75.2524 78 -75.2524 79 -75.2524 80 -75.2524 81 -75.1163 82 -75.1163 83 -75.1163 84 -75.1163 85 -75.1097 86 -75.1097 87 -39.0160 88 -39.0160 89 -39.5773 90 -39.5773 91 -38.0253 92 -38.0253 93 -39.1650 94 -39.1650 95 -38.3166 96 -38.3166 97 -38.3166 98 -38.3166 99 -38.8503 100 -38.8503 101 -38.8503 102 -38.8503 103 -38.1625 104 -38.1627 105 -38.1625 106 -38.1627 107 -38.5642 108 -38.5641 109 -38.5642 110 -38.5641 111 -38.9214 112 -38.9213 113 -38.9214 114 -38.9213 115 -38.9691 116 -38.9690 117 -38.9691 118 -38.9690 119 -38.6611 120 -38.6610 121 -38.6611 122 -38.6610 123 -38.4265 124 -38.4267 125 -38.4265 126 -38.4267 127 -38.6056 128 -38.6056 129 -38.8007 130 -38.8007 E-fermi : -0.3154 XC(G=0): -8.5306 alpha+bet : -7.7083 Fermi energy: -0.3153533864 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1995 2.00000 2 -28.1995 2.00000 3 -27.9192 2.00000 4 -27.9192 2.00000 5 -27.7911 2.00000 6 -27.7910 2.00000 7 -27.7845 2.00000 8 -27.7844 2.00000 9 -23.4839 2.00000 10 -23.4748 2.00000 11 -23.4173 2.00000 12 -23.4146 2.00000 13 -23.2602 2.00000 14 -23.2522 2.00000 15 -23.1973 2.00000 16 -23.1912 2.00000 17 -20.4750 2.00000 18 -20.4614 2.00000 19 -20.0321 2.00000 20 -20.0161 2.00000 21 -20.0041 2.00000 22 -19.9801 2.00000 23 -19.9498 2.00000 24 -19.9440 2.00000 25 -19.9327 2.00000 26 -19.9155 2.00000 27 -19.8368 2.00000 28 -19.8344 2.00000 29 -19.7978 2.00000 30 -19.7967 2.00000 31 -19.7268 2.00000 32 -19.7226 2.00000 33 -19.6679 2.00000 34 -19.6592 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-0.064732 16.09435 3.22434 6.59454 0.099983 0.015775 0.064732 6.23023 4.92666 6.69071 0.099983 -0.015775 0.064732 12.59395 4.92666 2.63041 -0.099983 -0.015775 -0.064732 13.07461 0.00000 7.58907 0.076996 -0.000000 -0.024073 5.74958 0.00000 1.73205 -0.076996 -0.000000 0.024073 12.11033 0.00000 8.87013 0.015239 -0.000000 0.049070 6.71385 0.00000 0.45099 -0.015239 -0.000000 -0.049070 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1381212339 eV energy without entropy= -689.1381212339 energy(sigma->0) = -689.13812123 d Force = 0.5328099E-02[-0.123E-02, 0.119E-01] d Energy = 0.5535452E-02-0.207E-03 d Force =-0.6953467E+01[-0.699E+01,-0.692E+01] d Ewald =-0.4344082E+01-0.261E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.4128303E-02 (-0.4291073E-01) number of electron 559.9999951 magnetization augmentation part 35.1362942 magnetization free energy = -0.676929814195E+03 energy without entropy= -0.676929814195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5769668E-03 (-0.1046101E-02) number of electron 559.9999951 magnetization augmentation part 35.1331160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1122 1.1122 free energy = -0.676930391162E+03 energy without entropy= -0.676930391162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1665308E-03 (-0.4485932E-04) number of electron 559.9999951 magnetization augmentation part 35.1331160 magnetization free energy = -0.676930224631E+03 energy without entropy= -0.676930224631E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4847 2 -35.4847 3 -35.1869 4 -35.1869 5 -35.0631 6 -35.0631 7 -35.0631 8 -35.0631 9 -39.1234 10 -39.5575 11 -39.0632 12 -39.0632 13 -38.9686 14 -38.9686 15 -38.9686 16 -38.9686 17 -95.0540 18 -95.0540 19 -95.0540 20 -95.0540 21 -94.8370 22 -94.8370 23 -94.8370 24 -94.8370 25 -93.8740 26 -93.8740 27 -93.5510 28 -93.5510 29 -93.2968 30 -93.2968 31 -93.2968 32 -93.2968 33 -74.3895 34 -74.3895 35 -74.3895 36 -74.3895 37 -74.5178 38 -74.5178 39 -74.5178 40 -74.5178 41 -74.5640 42 -74.5640 43 -74.5640 44 -74.5640 45 -74.7181 46 -74.7181 47 -74.7181 48 -74.7181 49 -74.5707 50 -74.5707 51 -74.5707 52 -74.5707 53 -74.4904 54 -74.4904 55 -74.4904 56 -74.4904 57 -74.6256 58 -74.6256 59 -74.6256 60 -74.6256 61 -74.1535 62 -74.1535 63 -74.1535 64 -74.1535 65 -75.7362 66 -75.7362 67 -75.0288 68 -75.0288 69 -75.2141 70 -75.2141 71 -75.2141 72 -75.2141 73 -74.8094 74 -74.8094 75 -74.8094 76 -74.8094 77 -75.2521 78 -75.2521 79 -75.2521 80 -75.2521 81 -75.1190 82 -75.1190 83 -75.1190 84 -75.1190 85 -75.1113 86 -75.1113 87 -39.0198 88 -39.0198 89 -39.5639 90 -39.5639 91 -38.0261 92 -38.0261 93 -39.1610 94 -39.1610 95 -38.3125 96 -38.3125 97 -38.3125 98 -38.3125 99 -38.8404 100 -38.8403 101 -38.8404 102 -38.8403 103 -38.1641 104 -38.1643 105 -38.1641 106 -38.1643 107 -38.5675 108 -38.5674 109 -38.5675 110 -38.5674 111 -38.9192 112 -38.9191 113 -38.9192 114 -38.9191 115 -38.9703 116 -38.9701 117 -38.9703 118 -38.9701 119 -38.6735 120 -38.6734 121 -38.6735 122 -38.6734 123 -38.4179 124 -38.4181 125 -38.4179 126 -38.4181 127 -38.6039 128 -38.6039 129 -38.8011 130 -38.8011 E-fermi : -0.3149 XC(G=0): -8.5304 alpha+bet : -7.7080 Fermi energy: -0.3149465316 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2027 2.00000 2 -28.2027 2.00000 3 -27.9189 2.00000 4 -27.9189 2.00000 5 -27.7917 2.00000 6 -27.7917 2.00000 7 -27.7852 2.00000 8 -27.7851 2.00000 9 -23.4841 2.00000 10 -23.4750 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7.8685 0.00000 313 7.8716 0.00000 314 7.9166 0.00000 315 7.9894 0.00000 316 8.0140 0.00000 317 8.0299 0.00000 318 8.0433 0.00000 319 8.0538 0.00000 320 8.0794 0.00000 321 8.0802 0.00000 322 8.0928 0.00000 323 8.1414 0.00000 324 8.1950 0.00000 325 8.2628 0.00000 326 8.2964 0.00000 327 8.3116 0.00000 328 8.3207 0.00000 329 8.3430 0.00000 330 8.4376 0.00000 331 8.5085 0.00000 332 8.5156 0.00000 333 8.5409 0.00000 334 8.5487 0.00000 335 8.6247 0.00000 336 8.6275 0.00000 337 8.6283 0.00000 338 8.6400 0.00000 339 8.6479 0.00000 340 8.6758 0.00000 341 8.7344 0.00000 342 8.7562 0.00000 343 8.7650 0.00000 344 8.8697 0.00000 345 8.9045 0.00000 346 8.9076 0.00000 347 8.9080 0.00000 348 8.9201 0.00000 349 8.9390 0.00000 350 8.9847 0.00000 351 9.0308 0.00000 352 9.0360 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2027 2.00000 2 -28.2027 2.00000 3 -27.9189 2.00000 4 -27.9189 2.00000 5 -27.7917 2.00000 6 -27.7917 2.00000 7 -27.7851 2.00000 8 -27.7851 2.00000 9 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1434512280 eV energy without entropy= -689.1434512280 energy(sigma->0) = -689.14345123 d Force = 0.4920970E-02[ 0.392E-02, 0.592E-02] d Energy = 0.5329994E-02-0.409E-03 d Force =-0.1924606E+01[-0.193E+01,-0.192E+01] d Ewald =-0.1763380E+01-0.161E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005330 1 .order -0.005541 -0.006650 -0.004432 (g-gl).g = 0.408E-01 g.g = 0.329E-01 gl.gl = 0.700E-01 g(Force) = 0.305E-01 g(Stress)= 0.235E-02 ortho =-0.268E-02 gamma = 0.58245 trial = 0.21226 opt step = 0.63645 (harmonic = 0.63645) maximal distance =0.01127693 next E = -689.148091 (d E = -0.00997) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1246715E-02 (-0.1732889E+00) number of electron 559.9999948 magnetization augmentation part 35.1371845 magnetization free energy = -0.676931637877E+03 energy without entropy= -0.676931637877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2421350E-02 (-0.4290983E-02) number of electron 559.9999948 magnetization augmentation part 35.1333276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 1.0967 free energy = -0.676934059227E+03 energy without entropy= -0.676934059227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.7080200E-03 (-0.2137798E-03) number of electron 559.9999948 magnetization augmentation part 35.1333276 magnetization free energy = -0.676933351207E+03 energy without entropy= -0.676933351207E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4891 2 -35.4891 3 -35.1818 4 -35.1818 5 -35.0605 6 -35.0605 7 -35.0605 8 -35.0605 9 -39.1356 10 -39.5655 11 -39.0648 12 -39.0648 13 -38.9766 14 -38.9766 15 -38.9766 16 -38.9766 17 -95.0627 18 -95.0628 19 -95.0627 20 -95.0628 21 -94.8282 22 -94.8282 23 -94.8282 24 -94.8282 25 -93.8684 26 -93.8684 27 -93.5518 28 -93.5518 29 -93.2969 30 -93.2969 31 -93.2969 32 -93.2969 33 -74.3965 34 -74.3965 35 -74.3965 36 -74.3965 37 -74.5255 38 -74.5255 39 -74.5255 40 -74.5255 41 -74.5636 42 -74.5636 43 -74.5636 44 -74.5636 45 -74.7302 46 -74.7302 47 -74.7302 48 -74.7302 49 -74.5589 50 -74.5589 51 -74.5589 52 -74.5589 53 -74.5010 54 -74.5010 55 -74.5010 56 -74.5010 57 -74.6384 58 -74.6384 59 -74.6384 60 -74.6384 61 -74.1249 62 -74.1249 63 -74.1249 64 -74.1249 65 -75.7304 66 -75.7304 67 -75.0283 68 -75.0283 69 -75.2114 70 -75.2114 71 -75.2114 72 -75.2114 73 -74.8185 74 -74.8185 75 -74.8185 76 -74.8185 77 -75.2509 78 -75.2509 79 -75.2509 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7.8706 0.00000 314 7.9144 0.00000 315 7.9912 0.00000 316 8.0239 0.00000 317 8.0320 0.00000 318 8.0385 0.00000 319 8.0559 0.00000 320 8.0715 0.00000 321 8.0898 0.00000 322 8.0911 0.00000 323 8.1421 0.00000 324 8.1927 0.00000 325 8.2637 0.00000 326 8.2924 0.00000 327 8.3082 0.00000 328 8.3218 0.00000 329 8.3433 0.00000 330 8.4320 0.00000 331 8.5085 0.00000 332 8.5110 0.00000 333 8.5451 0.00000 334 8.5537 0.00000 335 8.6138 0.00000 336 8.6240 0.00000 337 8.6315 0.00000 338 8.6362 0.00000 339 8.6545 0.00000 340 8.7049 0.00000 341 8.7335 0.00000 342 8.7568 0.00000 343 8.7602 0.00000 344 8.8704 0.00000 345 8.9088 0.00000 346 8.9131 0.00000 347 8.9227 0.00000 348 8.9247 0.00000 349 8.9571 0.00000 350 8.9907 0.00000 351 9.0271 0.00000 352 9.0313 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2071 2.00000 2 -28.2071 2.00000 3 -27.9138 2.00000 4 -27.9138 2.00000 5 -27.7891 2.00000 6 -27.7891 2.00000 7 -27.7825 2.00000 8 -27.7825 2.00000 9 -23.4797 2.00000 10 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.39729 -14.07847 -13.94624 -0.00000 0.00000 0.44263 ------------------------------------------------------------------------------------- Total 0.25785 0.59825 1.88459 0.00000 0.00000 -0.08099 in kB 0.27027 0.62706 1.97535 0.00000 0.00000 -0.08489 external pressure = 0.96 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1528.56 direct lattice vectors reciprocal lattice vectors 19.737338503 0.000000000 -0.194828447 0.050713025 -0.061389493 0.004825500 9.868669251 8.144716271 -0.097414224 0.000000000 0.122778985 0.000000000 -0.905628216 0.000000000 9.517593486 0.001038113 0.000000000 0.105167356 length of vectors 19.738300061 12.795957387 9.560583048 0.079773217 0.122778985 0.105172480 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1470151970 eV energy without entropy= -689.1470151970 energy(sigma->0) = -689.14701520 d Force = 0.3406052E-02[-0.102E-02, 0.783E-02] d Energy = 0.3563969E-02-0.158E-03 d Force =-0.3861010E+01[-0.387E+01,-0.385E+01] d Ewald =-0.3535353E+01-0.326E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6323514E-02 (-0.3173585E-01) number of electron 559.9999948 magnetization augmentation part 35.1360499 magnetization free energy = -0.676940382741E+03 energy without entropy= -0.676940382741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1922329E-03 (-0.6988431E-03) number of electron 559.9999948 magnetization augmentation part 35.1360499 magnetization free energy = -0.676940574974E+03 energy without entropy= -0.676940574974E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at 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----------------------------------------------------------------------------------- 13.32637 0.00000 3.87619 0.002455 -0.000000 0.015849 5.50777 0.00000 5.44792 -0.002455 -0.000000 -0.015849 2.92765 0.00000 8.77664 -0.015556 -0.000000 0.007992 15.90649 0.00000 0.54746 0.015556 -0.000000 -0.007992 22.80215 5.00303 7.80867 0.025170 -0.001280 -0.008604 15.77227 5.00303 1.31977 -0.025170 -0.001280 0.008604 5.90212 3.14011 1.41760 -0.025170 0.001280 0.008604 12.93201 3.14011 7.90651 0.025170 0.001280 -0.008604 9.41707 0.00000 4.66205 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.48200 4.07157 4.71097 -0.000000 -0.000000 -0.000000 14.35214 4.07157 4.61314 -0.000000 -0.000000 -0.000000 19.51466 4.05028 2.17854 -0.000047 0.011226 -0.026422 19.05976 4.05028 6.94990 0.000047 0.011226 0.026422 9.18962 4.09286 7.04773 0.000047 -0.011226 0.026422 9.64452 4.09286 2.27637 -0.000047 -0.011226 -0.026422 21.18301 5.38748 4.70762 -0.003711 -0.058996 0.063364 17.39141 5.38748 4.42082 0.003711 -0.058996 -0.063364 7.52127 2.75566 4.51865 0.003711 0.058996 -0.063364 11.31287 2.75566 4.80546 -0.003711 0.058996 0.063364 16.91224 2.73212 9.19637 -0.133614 -0.022856 0.032037 21.66218 2.73212 -0.06793 0.133614 -0.022856 -0.032037 11.79204 5.41102 0.02990 0.133614 0.022856 -0.032037 7.04210 5.41102 9.29420 -0.133614 0.022856 0.032037 3.90790 0.00000 2.53199 -0.012459 -0.000000 -0.015357 14.92624 0.00000 6.79212 0.012459 -0.000000 0.015357 2.13880 0.00000 5.67305 0.011070 -0.000000 0.003701 16.69533 0.00000 3.65106 -0.011070 -0.000000 -0.003701 23.19646 6.34796 1.07281 -0.000083 -0.007277 0.007342 15.37796 6.34796 8.05563 0.000083 -0.007277 -0.007342 5.50782 1.79518 8.15346 0.000083 0.007277 -0.007342 13.32632 1.79518 1.17065 -0.000083 0.007277 0.007342 20.29230 3.80825 8.54822 -0.075926 0.129085 -0.105148 18.28213 3.80825 0.58022 0.075926 0.129085 0.105148 8.41198 4.33488 0.67806 0.075926 -0.129085 0.105148 10.42215 4.33488 8.64605 -0.075926 -0.129085 -0.105148 20.77895 4.30681 3.79104 0.027056 0.020088 0.045210 17.79547 4.30681 5.33740 -0.027056 0.020088 -0.045210 7.92533 3.83632 5.43523 -0.027056 -0.020088 -0.045210 10.90880 3.83632 3.88887 0.027056 -0.020088 0.045210 20.61089 5.15902 6.05666 0.041010 0.011423 -0.089764 17.96353 5.15902 3.07178 -0.041010 0.011423 0.089764 8.09338 2.98412 3.16962 -0.041010 -0.011423 0.089764 10.74075 2.98412 6.15449 0.041010 -0.011423 -0.089764 20.73632 6.71705 4.16982 0.003761 -0.038023 0.008987 17.83810 6.71705 4.95862 -0.003761 -0.038023 -0.008987 7.96796 1.42609 5.05646 -0.003761 0.038023 -0.008987 10.86618 1.42609 4.26765 0.003761 0.038023 0.008987 20.24552 1.40940 8.95445 -0.082342 -0.102533 -0.029270 18.32890 1.40940 0.17399 0.082342 -0.102533 0.029270 8.45876 6.73373 0.27183 0.082342 0.102533 0.029270 10.37538 6.73373 9.05228 -0.082342 0.102533 -0.029270 21.13341 2.98330 1.30669 -0.078923 0.052679 0.125779 17.44101 2.98330 7.82175 0.078923 0.052679 -0.125779 7.57087 5.15983 7.91959 0.078923 -0.052679 -0.125779 11.26327 5.15983 1.40452 -0.078923 -0.052679 0.125779 22.67294 5.45231 4.80935 -0.038715 -0.005434 0.009820 15.90148 5.45231 4.31909 0.038715 -0.005434 -0.009820 6.03134 2.69082 4.41693 0.038715 0.005434 -0.009820 12.80280 2.69082 4.90718 -0.038715 0.005434 0.009820 3.39235 2.68521 0.14173 0.055353 0.009653 0.006416 15.44179 2.68521 9.18238 -0.055353 0.009653 -0.006416 25.31193 5.45793 9.08454 -0.055353 -0.009653 -0.006416 13.26249 5.45793 0.04390 0.055353 -0.009653 0.006416 0.77521 0.00000 2.08581 -0.007064 -0.000000 0.066656 18.05893 0.00000 7.23829 0.007064 -0.000000 -0.066656 9.86399 0.00000 6.66612 0.035080 -0.000000 0.046795 8.97015 0.00000 2.65799 -0.035080 -0.000000 -0.046795 3.59842 2.81685 6.12930 0.019185 -0.046536 -0.013792 15.23572 2.81685 3.19481 -0.019185 -0.046536 0.013792 25.10586 5.32628 3.09697 -0.019185 0.046536 0.013792 13.46856 5.32628 6.03147 0.019185 0.046536 -0.013792 20.18899 5.86882 1.46348 0.035790 0.037769 -0.006473 18.38543 5.86882 7.66496 -0.035790 0.037769 0.006473 8.51528 2.27432 7.76279 -0.035790 -0.037769 0.006473 10.31885 2.27432 1.56132 0.035790 -0.037769 -0.006473 19.54548 2.19921 6.15836 -0.021549 0.014777 -0.022674 19.02894 2.19921 2.97008 0.021549 0.014777 0.022674 9.15880 5.94393 3.06791 0.021549 -0.014777 0.022674 9.67534 5.94393 6.25620 -0.021549 -0.014777 -0.022674 3.57636 3.02991 3.20126 0.001261 0.072857 0.017029 15.25778 3.02991 6.12285 -0.001261 0.072857 -0.017029 25.12792 5.11322 6.02501 -0.001261 -0.072857 -0.017029 13.44650 5.11322 3.10343 0.001261 -0.072857 0.017029 12.13981 0.00000 7.89624 -0.036820 -0.000000 -0.009153 6.69433 0.00000 1.42787 0.036820 -0.000000 0.009153 1.76250 0.00000 2.00749 0.004348 -0.000000 0.014077 17.07164 0.00000 7.31662 -0.004348 -0.000000 -0.014077 0.64022 0.00000 3.05525 -0.023208 -0.000000 -0.065115 18.19392 0.00000 6.26886 0.023208 -0.000000 0.065115 10.79113 0.00000 7.05664 -0.031547 -0.000000 -0.035022 8.04301 0.00000 2.26747 0.031547 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5.76413 0.008099 0.005489 -0.024997 18.20316 1.85361 3.36431 -0.008099 0.005489 0.024997 8.33302 6.28953 3.46215 -0.008099 -0.005489 0.024997 10.50112 6.28953 5.86196 0.008099 -0.005489 -0.024997 19.32705 1.58684 6.88953 0.056487 -0.020490 0.047550 19.24737 1.58684 2.23891 -0.056487 -0.020490 -0.047550 9.37723 6.55630 2.33675 -0.056487 0.020490 -0.047550 9.45691 6.55630 6.98736 0.056487 0.020490 0.047550 3.69045 2.05458 3.11606 0.012946 -0.078395 -0.027668 15.14369 2.05458 6.20804 -0.012946 -0.078395 0.027668 25.01383 6.08856 6.11021 -0.012946 0.078395 0.027668 13.56059 6.08856 3.01823 0.012946 0.078395 -0.027668 22.47041 3.22166 2.53161 -0.005352 -0.001835 -0.014100 16.10401 3.22166 6.59683 0.005352 -0.001835 0.014100 6.23386 4.92148 6.69466 0.005352 0.001835 0.014100 12.60027 4.92148 2.62944 -0.005352 0.001835 -0.014100 13.08472 0.00000 7.59418 0.041296 -0.000000 -0.011561 5.74942 0.00000 1.72993 -0.041296 -0.000000 0.011561 12.11956 0.00000 8.87570 0.014906 -0.000000 0.036814 6.71458 0.00000 0.44841 -0.014906 -0.000000 -0.036814 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1524946809 eV energy without entropy= -689.1524946809 energy(sigma->0) = -689.15249468 d Force = 0.5484225E-02[ 0.491E-02, 0.606E-02] d Energy = 0.5479484E-02 0.474E-05 d Force = 0.1682088E+01[ 0.169E+01, 0.168E+01] d Ewald = 0.7377107E+00 0.944E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005479 1 .order -0.005799 -0.006414 -0.005185 (g-gl).g = 0.425E-01 g.g = 0.465E-01 gl.gl = 0.329E-01 g(Force) = 0.450E-01 g(Stress)= 0.148E-02 ortho =-0.166E-02 gamma = 1.29118 trial = 0.14455 opt step = 0.57821 (harmonic = 0.75436) maximal distance =0.01490614 next E = -689.163750 (d E = -0.01674) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1231904E-01 (-0.2891450E+00) number of electron 559.9999948 magnetization augmentation part 35.1316796 magnetization free energy = -0.676952701780E+03 energy without entropy= -0.676952701780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2388005E-02 (-0.6451093E-02) number of electron 559.9999948 magnetization augmentation part 35.1170250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 1.0903 free energy = -0.676955089785E+03 energy without entropy= -0.676955089785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1054541E-02 (-0.3762862E-03) number of electron 559.9999948 magnetization augmentation part 35.1129124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 1.0384 1.7570 free energy = -0.676954035245E+03 energy without entropy= -0.676954035244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3070943E-03 (-0.1042810E-03) number of electron 559.9999948 magnetization augmentation part 35.1129124 magnetization free energy = -0.676953728150E+03 energy without entropy= -0.676953728150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4999 2 -35.4999 3 -35.1800 4 -35.1800 5 -35.0684 6 -35.0684 7 -35.0684 8 -35.0684 9 -39.1631 10 -39.5607 11 -39.0699 12 -39.0699 13 -38.9914 14 -38.9914 15 -38.9914 16 -38.9914 17 -95.0744 18 -95.0744 19 -95.0744 20 -95.0744 21 -94.8360 22 -94.8360 23 -94.8360 24 -94.8360 25 -93.8756 26 -93.8756 27 -93.5515 28 -93.5515 29 -93.2961 30 -93.2961 31 -93.2961 32 -93.2961 33 -74.4072 34 -74.4072 35 -74.4072 36 -74.4072 37 -74.5273 38 -74.5273 39 -74.5273 40 -74.5273 41 -74.5793 42 -74.5793 43 -74.5793 44 -74.5793 45 -74.7365 46 -74.7365 47 -74.7365 48 -74.7365 49 -74.5456 50 -74.5457 51 -74.5456 52 -74.5457 53 -74.4948 54 -74.4948 55 -74.4948 56 -74.4948 57 -74.6581 58 -74.6581 59 -74.6581 60 -74.6581 61 -74.1582 62 -74.1582 63 -74.1582 64 -74.1582 65 -75.7134 66 -75.7134 67 -75.0306 68 -75.0306 69 -75.2119 70 -75.2119 71 -75.2119 72 -75.2119 73 -74.8408 74 -74.8409 75 -74.8408 76 -74.8409 77 -75.2349 78 -75.2349 79 -75.2349 80 -75.2349 81 -75.1157 82 -75.1157 83 -75.1157 84 -75.1157 85 -75.0900 86 -75.0900 87 -39.0317 88 -39.0317 89 -39.5296 90 -39.5296 91 -38.0601 92 -38.0601 93 -39.1652 94 -39.1652 95 -38.3081 96 -38.3081 97 -38.3081 98 -38.3081 99 -38.8070 100 -38.8070 101 -38.8070 102 -38.8070 103 -38.1995 104 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-.246E+01 -.213E-02 -.441E-07 0.101E-02 0.124E+02 0.121E-05 -.805E+02 -.128E+02 -.433E-12 0.887E+02 0.372E+00 0.000E+00 -.813E+01 -.311E-03 0.689E-08 0.231E-02 -.124E+02 -.121E-05 0.805E+02 0.128E+02 0.452E-12 -.887E+02 -.372E+00 0.000E+00 0.813E+01 0.311E-03 -.689E-08 -.231E-02 ----------------------------------------------------------------------------------------------- -.132E-09 -.672E-10 0.434E-09 0.650E-12 0.352E-12 -.398E-12 0.231E-13 0.533E-14 0.107E-13 0.152E-10 -.602E-11 -.502E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33183 0.00000 3.87854 0.001770 0.000000 0.014566 5.50959 0.00000 5.44960 -0.001770 0.000000 -0.014566 2.92641 0.00000 8.78093 -0.019314 0.000000 0.003427 15.91501 0.00000 0.54721 0.019314 0.000000 -0.003427 22.81268 4.99992 7.81051 0.024923 0.002024 -0.011639 15.77786 4.99992 1.31944 -0.024923 0.002024 0.011639 5.90330 3.13848 1.41854 -0.024923 -0.002024 0.011639 12.93812 3.13848 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0.00000 5.67427 0.016173 0.000000 0.001231 16.70064 0.00000 3.65387 -0.016173 0.000000 -0.001231 23.20868 6.34355 1.07024 0.003276 -0.009806 0.006559 15.38186 6.34355 8.05971 -0.003276 -0.009806 -0.006559 5.50730 1.79485 8.15881 -0.003276 0.009806 -0.006559 13.33412 1.79485 1.16933 0.003276 0.009806 0.006559 20.29974 3.80759 8.55025 -0.040826 0.145751 -0.066689 18.29080 3.80759 0.57970 0.040826 0.145751 0.066689 8.41623 4.33081 0.67880 0.040826 -0.145751 0.066689 10.42518 4.33081 8.64934 -0.040826 -0.145751 -0.066689 20.78822 4.30183 3.79128 0.050789 0.024664 0.096609 17.80232 4.30183 5.33867 -0.050789 0.024664 -0.096609 7.92776 3.83656 5.43776 -0.050789 -0.024664 -0.096609 10.91366 3.83656 3.89037 0.050789 -0.024664 0.096609 20.61850 5.15675 6.05896 0.072362 -0.006457 -0.119714 17.97204 5.15675 3.07099 -0.072362 -0.006457 0.119714 8.09748 2.98165 3.17008 -0.072362 0.006457 0.119714 10.74393 2.98165 6.15806 0.072362 0.006457 -0.119714 20.74571 6.70899 4.16831 -0.029023 0.041322 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0.060184 -0.038828 0.025228 0.77655 0.00000 2.08540 -0.049067 0.000000 0.050227 18.06487 0.00000 7.24274 0.049067 0.000000 -0.050227 9.87116 0.00000 6.66745 -0.009736 0.000000 -0.034286 8.97026 0.00000 2.66069 0.009736 0.000000 0.034286 3.60057 2.81406 6.13086 -0.008949 -0.069420 -0.026325 15.24085 2.81406 3.19728 0.008949 -0.069420 0.026325 25.11541 5.32434 3.09818 0.008949 0.069420 0.026325 13.47513 5.32434 6.03177 -0.008949 0.069420 -0.026325 20.20015 5.86863 1.46402 0.008938 0.019563 -0.016263 18.39039 5.86863 7.66593 -0.008938 0.019563 0.016263 8.51583 2.26977 7.76503 -0.008938 -0.019563 0.016263 10.32559 2.26977 1.56311 0.008938 -0.019563 -0.016263 19.55270 2.19649 6.15831 0.028738 -0.049475 0.014270 19.03784 2.19649 2.97164 -0.028738 -0.049475 -0.014270 9.16328 5.94191 3.07073 -0.028738 0.049475 -0.014270 9.67814 5.94191 6.25740 0.028738 0.049475 0.014270 3.57914 3.02911 3.20338 -0.123418 0.026718 -0.072617 15.26228 3.02911 6.12476 0.123418 0.026718 0.072617 25.13684 5.10928 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0.014156 25.02412 6.08609 6.11366 -0.013735 0.019909 0.014156 13.56642 6.08609 3.01629 0.013735 0.019909 -0.014156 22.47883 3.22015 2.52963 0.105006 -0.019514 0.051495 16.11171 3.22015 6.60032 -0.105006 -0.019514 -0.051495 6.23715 4.91825 6.69942 -0.105006 0.019514 -0.051495 12.60427 4.91825 2.62872 0.105006 0.019514 0.051495 13.09323 0.00000 7.59893 -0.080873 0.000000 0.024967 5.74819 0.00000 1.72920 0.080873 0.000000 -0.024967 12.12640 0.00000 8.88243 0.011716 0.000000 -0.041414 6.71502 0.00000 0.44571 -0.011716 0.000000 0.041414 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1603926258 eV energy without entropy= -689.1603926258 energy(sigma->0) = -689.16039263 d Force = 0.8782737E-02[ 0.284E-02, 0.147E-01] d Energy = 0.7897945E-02 0.885E-03 d Force = 0.5099749E+01[ 0.514E+01, 0.506E+01] d Ewald = 0.2282530E+01 0.282E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4173734E-02 (-0.6566024E-01) number of electron 559.9999946 magnetization augmentation part 35.1164077 magnetization free energy = -0.676958208978E+03 energy without entropy= -0.676958208978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1348265E-02 (-0.1789645E-02) number of electron 559.9999946 magnetization augmentation part 35.1176187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0724 1.0724 free energy = -0.676959557243E+03 energy without entropy= -0.676959557243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2086783E-03 (-0.4921728E-04) number of electron 559.9999946 magnetization augmentation part 35.1176187 magnetization free energy = -0.676959348565E+03 energy without entropy= -0.676959348565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4998 2 -35.4998 3 -35.1815 4 -35.1815 5 -35.0713 6 -35.0713 7 -35.0713 8 -35.0713 9 -39.1590 10 -39.5578 11 -39.0711 12 -39.0711 13 -38.9944 14 -38.9944 15 -38.9944 16 -38.9944 17 -95.0746 18 -95.0746 19 -95.0746 20 -95.0746 21 -94.8399 22 -94.8399 23 -94.8399 24 -94.8399 25 -93.8790 26 -93.8790 27 -93.5476 28 -93.5476 29 -93.2947 30 -93.2947 31 -93.2947 32 -93.2947 33 -74.4021 34 -74.4021 35 -74.4021 36 -74.4021 37 -74.5363 38 -74.5363 39 -74.5363 40 -74.5363 41 -74.5937 42 -74.5937 43 -74.5937 44 -74.5937 45 -74.7197 46 -74.7197 47 -74.7197 48 -74.7197 49 -74.5487 50 -74.5488 51 -74.5487 52 -74.5488 53 -74.4977 54 -74.4977 55 -74.4977 56 -74.4977 57 -74.6536 58 -74.6536 59 -74.6536 60 -74.6536 61 -74.1708 62 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-.160E-13 0.159E-10 0.496E-10 0.509E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33220 0.00000 3.87956 -0.000399 -0.000000 0.012847 5.50968 0.00000 5.44978 0.000399 -0.000000 -0.012847 2.92569 0.00000 8.78187 -0.014361 -0.000000 0.002225 15.91619 0.00000 0.54748 0.014361 -0.000000 -0.002225 22.81397 4.99910 7.81108 0.021657 0.001949 -0.011362 15.77764 4.99910 1.31980 -0.021657 0.001949 0.011362 5.90278 3.13803 1.41903 -0.021657 -0.001949 0.011362 12.93910 3.13803 7.91031 0.021657 -0.001949 -0.011362 9.42094 0.00000 4.66467 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.48351 4.06856 4.71429 -0.000000 -0.000000 0.000000 14.35837 4.06856 4.61505 -0.000000 -0.000000 0.000000 19.52516 4.05107 2.17760 -0.006592 -0.030252 -0.014625 19.06645 4.05107 6.95328 0.006592 -0.030252 0.014625 9.19158 4.08605 7.05251 0.006592 0.030252 0.014625 9.65030 4.08605 2.27683 -0.006592 0.030252 -0.014625 21.19332 5.37918 4.71123 -0.018934 0.041272 -0.043162 17.39829 5.37918 4.41964 0.018934 0.041272 0.043162 7.52343 2.75794 4.51888 0.018934 -0.041272 0.043162 11.31845 2.75794 4.81046 -0.018934 -0.041272 -0.043162 16.91719 2.73279 9.20208 0.070073 -0.034715 0.025311 21.67442 2.73279 -0.07120 -0.070073 -0.034715 -0.025311 11.79956 5.40433 0.02803 -0.070073 0.034715 -0.025311 7.04232 5.40433 9.30131 0.070073 0.034715 0.025311 3.90770 0.00000 2.53026 -0.005940 -0.000000 -0.015562 14.93418 0.00000 6.79908 0.005940 -0.000000 0.015562 2.14150 0.00000 5.67438 0.016805 -0.000000 0.004071 16.70038 0.00000 3.65497 -0.016805 -0.000000 -0.004071 23.21005 6.34222 1.07002 0.002649 -0.010876 0.006844 15.38156 6.34222 8.06085 -0.002649 -0.010876 -0.006844 5.50670 1.79490 8.16009 -0.002649 0.010876 -0.006844 13.33518 1.79490 1.16926 0.002649 0.010876 0.006844 20.29962 3.80912 8.55015 0.003320 0.068867 0.000569 18.29199 3.80912 0.58072 -0.003320 0.068867 -0.000569 8.41713 4.32801 0.67996 -0.003320 -0.068867 -0.000569 10.42476 4.32801 8.64938 0.003320 -0.068867 0.000569 20.78953 4.30064 3.79275 0.029797 -0.022524 0.062330 17.80209 4.30064 5.33813 -0.029797 -0.022524 -0.062330 7.92722 3.83648 5.43736 -0.029797 0.022524 -0.062330 10.91466 3.83648 3.89198 0.029797 0.022524 0.062330 20.61958 5.15611 6.05853 0.032554 -0.023840 -0.047399 17.97203 5.15611 3.07235 -0.032554 -0.023840 0.047399 8.09716 2.98102 3.17158 -0.032554 0.023840 0.047399 10.74472 2.98102 6.15776 0.032554 0.023840 -0.047399 20.74618 6.70707 4.16819 -0.025931 0.019486 0.008288 17.84543 6.70707 4.96269 0.025931 0.019486 -0.008288 7.97057 1.43006 5.06192 0.025931 -0.019486 -0.008288 10.87131 1.43006 4.26742 -0.025931 -0.019486 0.008288 20.25235 1.41027 8.95576 -0.034873 -0.052873 0.002700 18.33926 1.41027 0.17512 0.034873 -0.052873 -0.002700 8.46439 6.72685 0.27435 0.034873 0.052873 -0.002700 10.37749 6.72685 9.05499 -0.034873 0.052873 0.002700 21.14039 2.98174 1.30624 0.030698 0.043289 -0.040524 17.45122 2.98174 7.82463 -0.030698 0.043289 0.040524 7.57635 5.15539 7.92386 -0.030698 -0.043289 0.040524 11.26553 5.15539 1.40548 0.030698 -0.043289 -0.040524 22.68250 5.44880 4.81187 -0.014574 -0.041664 0.032331 15.90911 5.44880 4.31900 0.014574 -0.041664 -0.032331 6.03425 2.68832 4.41824 0.014574 0.041664 -0.032331 12.80763 2.68832 4.91111 -0.014574 0.041664 0.032331 3.39490 2.68336 0.14106 0.024009 0.034751 0.020272 15.44698 2.68336 9.18828 -0.024009 0.034751 -0.020272 25.32184 5.45376 9.08905 -0.024009 -0.034751 -0.020272 13.26977 5.45376 0.04183 0.024009 -0.034751 0.020272 0.77639 0.00000 2.08572 -0.009624 -0.000000 -0.018576 18.06549 0.00000 7.24363 0.009624 -0.000000 0.018576 9.87242 0.00000 6.66733 0.001563 -0.000000 -0.043657 8.96946 0.00000 2.66201 -0.001563 -0.000000 0.043657 3.60091 2.81247 6.13078 0.007795 -0.023723 -0.024944 15.24097 2.81247 3.19856 -0.007795 -0.023723 0.024944 25.11584 5.32465 3.09933 -0.007795 0.023723 0.024944 13.47578 5.32465 6.03155 0.007795 0.023723 -0.024944 20.20159 5.86896 1.46445 -0.003111 0.024993 0.001973 18.39002 5.86896 7.66643 0.003111 0.024993 -0.001973 8.51516 2.26816 7.76566 0.003111 -0.024993 -0.001973 10.32673 2.26816 1.56368 -0.003111 -0.024993 0.001973 19.55330 2.19513 6.15858 0.003900 -0.017935 0.014472 19.03831 2.19513 2.97230 -0.003900 -0.017935 -0.014472 9.16345 5.94199 3.07153 -0.003900 0.017935 -0.014472 9.67844 5.94199 6.25781 0.003900 0.017935 0.014472 3.57833 3.02924 3.20314 -0.045753 -0.029381 -0.036323 15.26355 3.02924 6.12620 0.045753 -0.029381 0.036323 25.13841 5.10788 6.02697 0.045753 0.029381 0.036323 13.45320 5.10788 3.10391 -0.045753 0.029381 -0.036323 12.14654 0.00000 7.90298 0.060002 -0.000000 0.023918 6.69534 0.00000 1.42636 -0.060002 -0.000000 -0.023918 1.76297 0.00000 2.00653 0.021972 -0.000000 0.007240 17.07891 0.00000 7.32282 -0.021972 -0.000000 -0.007240 0.64269 0.00000 3.05361 -0.044656 -0.000000 0.008592 18.19919 0.00000 6.27573 0.044656 -0.000000 -0.008592 10.79682 0.00000 7.05755 0.040917 -0.000000 -0.006939 8.04506 0.00000 2.27179 -0.040917 -0.000000 0.006939 9.29350 0.00000 7.44767 -0.009551 -0.000000 -0.003880 9.54838 0.00000 1.88168 0.009551 -0.000000 0.003880 4.24012 2.48393 6.83604 -0.021846 -0.002715 -0.005593 14.60176 2.48393 2.49330 0.021846 -0.002715 0.005593 24.47662 5.65319 2.39407 0.021846 0.002715 0.005593 14.11499 5.65319 6.73681 -0.021846 0.002715 -0.005593 3.06693 2.02515 5.86754 0.002822 0.013530 0.003615 15.77495 2.02515 3.46180 -0.002822 0.013530 -0.003615 25.64981 6.11198 3.36257 -0.002822 -0.013530 -0.003615 12.94180 6.11198 5.76831 0.002822 -0.013530 0.003615 21.14473 5.86904 1.16185 0.012668 0.000392 -0.034809 17.44688 5.86904 7.96903 -0.012668 0.000392 0.034809 7.57201 2.26808 8.06826 -0.012668 -0.000392 0.034809 11.26987 2.26808 1.26108 0.012668 -0.000392 -0.034809 20.23224 6.36222 2.31524 0.069393 0.007018 0.023023 18.35937 6.36222 6.81564 -0.069393 0.007018 -0.023023 8.48450 1.77490 6.91487 -0.069393 -0.007018 -0.023023 10.35738 1.77490 2.41447 0.069393 -0.007018 0.023023 20.38023 1.85516 5.75929 -0.039233 0.018505 -0.002318 18.21138 1.85516 3.37158 0.039233 0.018505 0.002318 8.33651 6.28196 3.47082 0.039233 -0.018505 0.002318 10.50537 6.28196 5.85853 -0.039233 -0.018505 -0.002318 19.34649 1.58417 6.89628 0.078033 0.024068 -0.004168 19.24512 1.58417 2.23460 -0.078033 0.024068 0.004168 9.37026 6.55295 2.33383 -0.078033 -0.024068 0.004168 9.47162 6.55295 6.99551 0.078033 -0.024068 -0.004168 3.69213 2.05142 3.11492 0.006490 0.024358 -0.010272 15.14975 2.05142 6.21443 -0.006490 0.024358 0.010272 25.02461 6.08571 6.11519 -0.006490 -0.024358 0.010272 13.56700 6.08571 3.01568 0.006490 -0.024358 -0.010272 22.48024 3.21955 2.52999 0.040529 -0.003831 0.016874 16.11137 3.21955 6.60088 -0.040529 -0.003831 -0.016874 6.23651 4.91758 6.70011 -0.040529 0.003831 -0.016874 12.60537 4.91758 2.62923 0.040529 0.003831 0.016874 13.09378 0.00000 7.60060 -0.047595 -0.000000 0.018267 5.74810 0.00000 1.72874 0.047595 -0.000000 -0.018267 12.12759 0.00000 8.88388 0.013432 -0.000000 -0.027117 6.71429 0.00000 0.44546 -0.013432 -0.000000 0.027117 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1674090113 eV energy without entropy= -689.1674090113 energy(sigma->0) = -689.16740901 d Force = 0.7311735E-02[ 0.512E-02, 0.950E-02] d Energy = 0.7016385E-02 0.295E-03 d Force = 0.1631820E+01[ 0.162E+01, 0.164E+01] d Ewald = 0.1557892E+01 0.739E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007016 1 .order -0.007147 -0.009286 -0.005008 (g-gl).g = 0.280E-01 g.g = 0.381E-01 gl.gl = 0.465E-01 g(Force) = 0.371E-01 g(Stress)= 0.948E-03 ortho = 0.342E-02 gamma = 0.60102 trial = 0.23128 opt step = 0.50209 (harmonic = 0.50209) maximal distance =0.00941978 next E = -689.170472 (d E = -0.01008) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.8975782E-03 (-0.8856753E-01) number of electron 559.9999945 magnetization augmentation part 35.1183599 magnetization free energy = -0.676958659665E+03 energy without entropy= -0.676958659665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1704861E-02 (-0.2292126E-02) number of electron 559.9999945 magnetization augmentation part 35.1191878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 1.1221 free energy = -0.676960364526E+03 energy without entropy= -0.676960364526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2693698E-03 (-0.6723355E-04) number of electron 559.9999945 magnetization augmentation part 35.1191878 magnetization free energy = -0.676960095156E+03 energy without entropy= -0.676960095156E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4974 2 -35.4974 3 -35.1848 4 -35.1848 5 -35.0742 6 -35.0742 7 -35.0742 8 -35.0742 9 -39.1504 10 -39.5593 11 -39.0722 12 -39.0722 13 -38.9984 14 -38.9984 15 -38.9984 16 -38.9984 17 -95.0711 18 -95.0711 19 -95.0711 20 -95.0711 21 -94.8498 22 -94.8498 23 -94.8498 24 -94.8498 25 -93.8830 26 -93.8830 27 -93.5425 28 -93.5425 29 -93.2915 30 -93.2915 31 -93.2915 32 -93.2915 33 -74.3950 34 -74.3950 35 -74.3950 36 -74.3950 37 -74.5433 38 -74.5433 39 -74.5433 40 -74.5433 41 -74.6050 42 -74.6050 43 -74.6050 44 -74.6050 45 -74.7057 46 -74.7057 47 -74.7057 48 -74.7057 49 -74.5616 50 -74.5616 51 -74.5616 52 -74.5616 53 -74.5000 54 -74.5000 55 -74.5000 56 -74.5000 57 -74.6452 58 -74.6452 59 -74.6452 60 -74.6452 61 -74.1858 62 -74.1858 63 -74.1858 64 -74.1858 65 -75.6978 66 -75.6978 67 -75.0229 68 -75.0229 69 -75.2155 70 -75.2155 71 -75.2155 72 -75.2155 73 -74.8395 74 -74.8395 75 -74.8395 76 -74.8395 77 -75.2326 78 -75.2326 79 -75.2326 80 -75.2326 81 -75.1185 82 -75.1185 83 -75.1185 84 -75.1185 85 -75.0867 86 -75.0867 87 -39.0083 88 -39.0083 89 -39.5499 90 -39.5499 91 -38.0624 92 -38.0624 93 -39.1592 94 -39.1592 95 -38.3195 96 -38.3195 97 -38.3195 98 -38.3195 99 -38.8360 100 -38.8360 101 -38.8360 102 -38.8360 103 -38.2122 104 -38.2124 105 -38.2122 106 -38.2124 107 -38.5796 108 -38.5796 109 -38.5796 110 -38.5796 111 -38.8956 112 -38.8955 113 -38.8956 114 -38.8955 115 -38.9343 116 -38.9344 117 -38.9343 118 -38.9344 119 -38.6389 120 -38.6388 121 -38.6389 122 -38.6388 123 -38.4133 124 -38.4135 125 -38.4133 126 -38.4135 127 -38.5655 128 -38.5655 129 -38.7650 130 -38.7650 E-fermi : -0.2161 XC(G=0): -8.5274 alpha+bet : -7.7014 Fermi energy: -0.2161144892 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2150 2.00000 2 -28.2150 2.00000 3 -27.9168 2.00000 4 -27.9168 2.00000 5 -27.8027 2.00000 6 -27.8027 2.00000 7 -27.7962 2.00000 8 -27.7961 2.00000 9 -23.5125 2.00000 10 -23.5039 2.00000 11 -23.4471 2.00000 12 -23.4445 2.00000 13 -23.2391 2.00000 14 -23.2312 2.00000 15 -23.1762 2.00000 16 -23.1702 2.00000 17 -20.4445 2.00000 18 -20.4310 2.00000 19 -20.0222 2.00000 20 -20.0057 2.00000 21 -19.9707 2.00000 22 -19.9487 2.00000 23 -19.9423 2.00000 24 -19.9360 2.00000 25 -19.9039 2.00000 26 -19.8863 2.00000 27 -19.8318 2.00000 28 -19.8298 2.00000 29 -19.7877 2.00000 30 -19.7857 2.00000 31 -19.7184 2.00000 32 -19.7148 2.00000 33 -19.6768 2.00000 34 -19.6625 2.00000 35 -19.6505 2.00000 36 -19.6236 2.00000 37 -19.4323 2.00000 38 -19.4200 2.00000 39 -19.3264 2.00000 40 -19.3130 2.00000 41 -19.2823 2.00000 42 -19.2775 2.00000 43 -19.2630 2.00000 44 -19.2589 2.00000 45 -19.2578 2.00000 46 -19.2553 2.00000 47 -19.1833 2.00000 48 -19.1606 2.00000 49 -19.1407 2.00000 50 -19.1204 2.00000 51 -19.0944 2.00000 52 -19.0556 2.00000 53 -19.0277 2.00000 54 -19.0231 2.00000 55 -19.0227 2.00000 56 -18.9871 2.00000 57 -18.9787 2.00000 58 -18.9752 2.00000 59 -18.9672 2.00000 60 -18.9490 2.00000 61 -18.9117 2.00000 62 -18.8931 2.00000 63 -13.5279 2.00000 64 -13.5266 2.00000 65 -13.0816 2.00000 66 -13.0803 2.00000 67 -13.0296 2.00000 68 -13.0284 2.00000 69 -12.9052 2.00000 70 -12.9032 2.00000 71 -11.7302 2.00000 72 -11.7301 2.00000 73 -11.7124 2.00000 74 -11.7105 2.00000 75 -11.6857 2.00000 76 -11.6857 2.00000 77 -11.4487 2.00000 78 -11.4474 2.00000 79 -11.4215 2.00000 80 -11.4168 2.00000 81 -11.4084 2.00000 82 -11.4075 2.00000 83 -11.3837 2.00000 84 -11.3783 2.00000 85 -11.3431 2.00000 86 -11.3388 2.00000 87 -11.3120 2.00000 88 -11.3094 2.00000 89 -11.2930 2.00000 90 -11.2923 2.00000 91 -11.2921 2.00000 92 -11.2881 2.00000 93 -11.2762 2.00000 94 -11.2751 2.00000 95 -9.5785 2.00000 96 -9.4090 2.00000 97 -9.3511 2.00000 98 -9.2656 2.00000 99 -9.1775 2.00000 100 -8.9791 2.00000 101 -8.9743 2.00000 102 -8.8212 2.00000 103 -8.3191 2.00000 104 -8.2749 2.00000 105 -7.9379 2.00000 106 -7.9146 2.00000 107 -7.9108 2.00000 108 -7.8533 2.00000 109 -7.7983 2.00000 110 -7.7628 2.00000 111 -7.7609 2.00000 112 -7.6800 2.00000 113 -7.6728 2.00000 114 -7.6360 2.00000 115 -7.6305 2.00000 116 -7.6166 2.00000 117 -7.5924 2.00000 118 -7.5859 2.00000 119 -7.5317 2.00000 120 -7.5061 2.00000 121 -7.3832 2.00000 122 -7.3570 2.00000 123 -7.3033 2.00000 124 -7.1741 2.00000 125 -7.1306 2.00000 126 -7.1263 2.00000 127 -7.1150 2.00000 128 -7.0301 2.00000 129 -6.9072 2.00000 130 -6.8519 2.00000 131 -6.7383 2.00000 132 -6.7314 2.00000 133 -6.7164 2.00000 134 -6.6894 2.00000 135 -6.6645 2.00000 136 -6.6103 2.00000 137 -6.5412 2.00000 138 -6.4928 2.00000 139 -6.4569 2.00000 140 -6.3771 2.00000 141 -6.3720 2.00000 142 -6.3307 2.00000 143 -6.2504 2.00000 144 -6.2426 2.00000 145 -6.1025 2.00000 146 -6.0774 2.00000 147 -5.9066 2.00000 148 -5.8548 2.00000 149 -5.5247 2.00000 150 -5.4522 2.00000 151 -5.4457 2.00000 152 -5.4142 2.00000 153 -5.4007 2.00000 154 -5.3407 2.00000 155 -5.0992 2.00000 156 -5.0233 2.00000 157 -4.9788 2.00000 158 -4.8260 2.00000 159 -4.7731 2.00000 160 -4.7493 2.00000 161 -4.6797 2.00000 162 -4.5780 2.00000 163 -4.5654 2.00000 164 -4.5143 2.00000 165 -4.4317 2.00000 166 -4.4279 2.00000 167 -4.2551 2.00000 168 -4.2355 2.00000 169 -3.9142 2.00000 170 -3.8100 2.00000 171 -3.7642 2.00000 172 -3.7350 2.00000 173 -3.6589 2.00000 174 -3.6154 2.00000 175 -3.6077 2.00000 176 -3.6074 2.00000 177 -3.5873 2.00000 178 -3.5866 2.00000 179 -3.5118 2.00000 180 -3.4991 2.00000 181 -3.4861 2.00000 182 -3.4305 2.00000 183 -3.3944 2.00000 184 -3.3623 2.00000 185 -3.3534 2.00000 186 -3.3477 2.00000 187 -3.2948 2.00000 188 -3.2436 2.00000 189 -3.2252 2.00000 190 -3.1954 2.00000 191 -3.1440 2.00000 192 -3.1300 2.00000 193 -3.1090 2.00000 194 -3.0990 2.00000 195 -3.0662 2.00000 196 -2.9852 2.00000 197 -2.9691 2.00000 198 -2.9528 2.00000 199 -2.9403 2.00000 200 -2.8893 2.00000 201 -2.8874 2.00000 202 -2.7853 2.00000 203 -2.7419 2.00000 204 -2.7357 2.00000 205 -2.7209 2.00000 206 -2.6960 2.00000 207 -2.6713 2.00000 208 -2.6395 2.00000 209 -2.5568 2.00000 210 -2.5165 2.00000 211 -2.4950 2.00000 212 -2.4369 2.00000 213 -2.4285 2.00000 214 -2.3877 2.00000 215 -2.3407 2.00000 216 -2.2973 2.00000 217 -2.2616 2.00000 218 -2.2159 2.00000 219 -2.2067 2.00000 220 -2.1110 2.00000 221 -2.0745 2.00000 222 -2.0711 2.00000 223 -1.9929 2.00000 224 -1.9754 2.00000 225 -1.9343 2.00000 226 -1.9342 2.00000 227 -1.9092 2.00000 228 -1.8931 2.00000 229 -1.8279 2.00000 230 -1.7288 2.00000 231 -1.7237 2.00000 232 -1.7194 2.00000 233 -1.6940 2.00000 234 -1.6498 2.00000 235 -1.6354 2.00000 236 -1.6020 2.00000 237 -1.5060 2.00000 238 -1.4759 2.00000 239 -1.4390 2.00000 240 -1.4371 2.00000 241 -1.4167 2.00000 242 -1.4011 2.00000 243 -1.3500 2.00000 244 -1.3267 2.00000 245 -1.2817 2.00000 246 -1.2614 2.00000 247 -1.2558 2.00000 248 -1.2214 2.00000 249 -1.2171 2.00000 250 -1.1930 2.00000 251 -1.1888 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0.44516 -0.015383 0.000000 0.011442 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1697856808 eV energy without entropy= -689.1697856808 energy(sigma->0) = -689.16978568 d Force = 0.2782083E-02[-0.434E-03, 0.600E-02] d Energy = 0.2376669E-02 0.405E-03 d Force = 0.1881387E+01[ 0.187E+01, 0.190E+01] d Ewald = 0.1797856E+01 0.835E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1027368E-02 (-0.7532214E-01) number of electron 559.9999941 magnetization augmentation part 35.1152183 magnetization free energy = -0.676961391894E+03 energy without entropy= -0.676961391894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1230855E-02 (-0.1631112E-02) number of electron 559.9999941 magnetization augmentation part 35.1197803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 1.0400 free energy = -0.676962622749E+03 energy without entropy= -0.676962622749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1626301E-03 (-0.3759186E-04) number of electron 559.9999941 magnetization augmentation part 35.1197803 magnetization free energy = -0.676962460119E+03 energy without entropy= -0.676962460119E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4954 2 -35.4954 3 -35.1841 4 -35.1841 5 -35.0728 6 -35.0728 7 -35.0728 8 -35.0728 9 -39.1468 10 -39.5573 11 -39.0717 12 -39.0717 13 -39.0010 14 -39.0010 15 -39.0010 16 -39.0010 17 -95.0676 18 -95.0676 19 -95.0676 20 -95.0676 21 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329 8.3497 0.00000 330 8.4299 0.00000 331 8.4933 0.00000 332 8.5125 0.00000 333 8.5227 0.00000 334 8.5402 0.00000 335 8.6041 0.00000 336 8.6117 0.00000 337 8.6130 0.00000 338 8.6151 0.00000 339 8.6268 0.00000 340 8.6549 0.00000 341 8.7207 0.00000 342 8.7246 0.00000 343 8.7635 0.00000 344 8.8517 0.00000 345 8.8605 0.00000 346 8.8662 0.00000 347 8.8878 0.00000 348 8.8884 0.00000 349 8.9194 0.00000 350 8.9432 0.00000 351 9.0186 0.00000 352 9.0224 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2131 2.00000 2 -28.2131 2.00000 3 -27.9163 2.00000 4 -27.9163 2.00000 5 -27.8014 2.00000 6 -27.8014 2.00000 7 -27.7948 2.00000 8 -27.7948 2.00000 9 -23.5163 2.00000 10 -23.5092 2.00000 11 -23.4525 2.00000 12 -23.4482 2.00000 13 -23.2363 2.00000 14 -23.2274 2.00000 15 -23.1719 2.00000 16 -23.1667 2.00000 17 -20.4351 2.00000 18 -20.4213 2.00000 19 -20.0180 2.00000 20 -20.0028 2.00000 21 -19.9777 2.00000 22 -19.9530 2.00000 23 -19.9442 2.00000 24 -19.9438 2.00000 25 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15.14906 2.05029 6.21801 0.000309 0.037377 0.009280 25.02386 6.08358 6.11845 0.000309 -0.037377 0.009280 13.56724 6.08358 3.01417 -0.000309 -0.037377 -0.009280 22.48123 3.21822 2.53040 -0.060583 0.018886 -0.038333 16.10987 3.21822 6.60222 0.060583 0.018886 0.038333 6.23506 4.91565 6.70178 0.060583 -0.018886 0.038333 12.60642 4.91565 2.62996 -0.060583 -0.018886 -0.038333 13.09391 0.00000 7.60421 0.037855 -0.000000 -0.000964 5.74758 0.00000 1.72753 -0.037855 -0.000000 0.000964 12.12949 0.00000 8.88673 0.016086 -0.000000 0.017849 6.71199 0.00000 0.44501 -0.016086 -0.000000 -0.017849 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1757861651 eV energy without entropy= -689.1757861651 energy(sigma->0) = -689.17578617 d Force = 0.6047673E-02[ 0.489E-02, 0.721E-02] d Energy = 0.6000484E-02 0.472E-04 d Force = 0.1681831E-01[ 0.242E-01, 0.945E-02] d Ewald = 0.9319470E+00-0.915E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006000 1 .order -0.006175 -0.007333 -0.005017 (g-gl).g = 0.364E-01 g.g = 0.307E-01 gl.gl = 0.381E-01 g(Force) = 0.303E-01 g(Stress)= 0.385E-03 ortho =-0.148E-02 gamma = 0.95488 trial = 0.25082 opt step = 0.79419 (harmonic = 0.79419) maximal distance =0.01693682 next E = -689.181396 (d E = -0.01161) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8581638E-02 (-0.3552604E+00) number of electron 559.9999937 magnetization augmentation part 35.1143241 magnetization free energy = -0.676954041111E+03 energy without entropy= -0.676954041111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5854488E-02 (-0.7807441E-02) number of electron 559.9999937 magnetization augmentation part 35.1233814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9986 0.9986 free energy = -0.676959895600E+03 energy without entropy= -0.676959895600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.7909075E-03 (-0.1852902E-03) number of electron 559.9999937 magnetization augmentation part 35.1233814 magnetization free energy = -0.676959104692E+03 energy without entropy= -0.676959104692E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4985 2 -35.4985 3 -35.1790 4 -35.1790 5 -35.0663 6 -35.0663 7 -35.0663 8 -35.0663 9 -39.1532 10 -39.5473 11 -39.0720 12 -39.0720 13 -39.0043 14 -39.0043 15 -39.0043 16 -39.0043 17 -95.0649 18 -95.0649 19 -95.0649 20 -95.0649 21 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2.05010 6.22152 -0.004352 -0.054596 0.018679 25.02098 6.07996 6.12161 -0.004352 0.054596 0.018679 13.56629 6.07996 3.01243 0.004352 0.054596 -0.018679 22.47980 3.21689 2.53034 -0.109087 0.025855 -0.067304 16.10747 3.21689 6.60370 0.109087 0.025855 0.067304 6.23356 4.91317 6.70362 0.109087 -0.025855 0.067304 12.60589 4.91317 2.63025 -0.109087 -0.025855 -0.067304 13.09278 0.00000 7.60778 0.142605 -0.000000 -0.026566 5.74668 0.00000 1.72609 -0.142605 -0.000000 0.026566 12.13058 0.00000 8.88919 0.017462 -0.000000 0.082528 6.70887 0.00000 0.44468 -0.017462 -0.000000 -0.082528 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1802582793 eV energy without entropy= -689.1802582793 energy(sigma->0) = -689.18025828 d Force = 0.4935225E-02[-0.718E-03, 0.106E-01] d Energy = 0.4472114E-02 0.463E-03 d Force = 0.8461408E-01[ 0.119E+00, 0.498E-01] d Ewald = 0.2071650E+01-0.199E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1605439E-02 (-0.4143727E-01) number of electron 559.9999936 magnetization augmentation part 35.1191676 magnetization free energy = -0.676961501039E+03 energy without entropy= -0.676961501039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5265598E-03 (-0.8420861E-03) number of electron 559.9999936 magnetization augmentation part 35.1191676 magnetization free energy = -0.676962027599E+03 energy without entropy= -0.676962027599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5013 2 -35.5013 3 -35.1772 4 -35.1772 5 -35.0631 6 -35.0631 7 -35.0631 8 -35.0631 9 -39.1567 10 -39.5425 11 -39.0703 12 -39.0703 13 -39.0072 14 -39.0072 15 -39.0072 16 -39.0072 17 -95.0615 18 -95.0615 19 -95.0615 20 -95.0615 21 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2.14531 0.00000 5.67473 0.008415 0.000000 0.010652 16.69271 0.00000 3.65971 -0.008415 0.000000 -0.010652 23.21000 6.33323 1.06853 0.001729 -0.009586 0.003615 15.37461 6.33323 8.06550 -0.001729 -0.009586 -0.003615 5.50132 1.79539 8.16571 -0.001729 0.009586 -0.003615 13.33670 1.79539 1.16874 0.001729 0.009586 0.003615 20.29521 3.81437 8.55293 0.029633 -0.076120 0.059852 18.28940 3.81437 0.58111 -0.029633 -0.076120 -0.059852 8.41611 4.31425 0.68132 -0.029633 0.076120 -0.059852 10.42191 4.31425 8.65313 0.029633 0.076120 0.059852 20.78943 4.28929 3.79985 -0.030777 -0.059749 -0.079624 17.79519 4.28929 5.33418 0.030777 -0.059749 0.079624 7.92189 3.83932 5.43439 0.030777 0.059749 0.079624 10.91613 3.83932 3.90006 -0.030777 0.059749 -0.079624 20.61756 5.14918 6.05765 -0.045645 -0.012668 0.055152 17.96706 5.14918 3.07639 0.045645 -0.012668 -0.055152 8.09376 2.97944 3.17659 0.045645 0.012668 -0.055152 10.74426 2.97944 6.15785 -0.045645 0.012668 0.055152 20.74043 6.69635 4.16705 -0.029532 0.108486 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25.01910 6.07891 6.12248 -0.006958 0.074346 0.018699 13.56552 6.07891 3.01156 0.006958 0.074346 -0.018699 22.47799 3.21651 2.52962 -0.079565 0.019556 -0.050954 16.10662 3.21651 6.60442 0.079565 0.019556 0.050954 6.23333 4.91211 6.70462 0.079565 -0.019556 0.050954 12.60470 4.91211 2.62983 -0.079565 -0.019556 -0.050954 13.09262 0.00000 7.60877 0.127598 0.000000 -0.023305 5.74541 0.00000 1.72567 -0.127598 0.000000 0.023305 12.13053 0.00000 8.89042 0.014508 0.000000 0.077995 6.70749 0.00000 0.44402 -0.014508 0.000000 -0.077995 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1858005429 eV energy without entropy= -689.1858005429 energy(sigma->0) = -689.18580054 d Force = 0.5639601E-02[ 0.512E-02, 0.616E-02] d Energy = 0.5542264E-02 0.973E-04 d Force =-0.9434074E-01[-0.889E-01,-0.998E-01] d Ewald = 0.7333436E+00-0.828E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005542 1 .order -0.005811 -0.006350 -0.005272 (g-gl).g = 0.517E-01 g.g = 0.584E-01 gl.gl = 0.307E-01 g(Force) = 0.579E-01 g(Stress)= 0.462E-03 ortho =-0.572E-03 gamma = 1.68715 trial = 0.11062 opt step = 0.44248 (harmonic = 0.65171) maximal distance =0.01720891 next E = -689.198963 (d E = -0.01870) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1085775E-02 (-0.3837705E+00) number of electron 559.9999935 magnetization augmentation part 35.1073958 magnetization free energy = -0.676960415264E+03 energy without entropy= -0.676960415264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5750475E-02 (-0.8156253E-02) number of electron 559.9999935 magnetization augmentation part 35.1178792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0582 1.0582 free energy = -0.676966165739E+03 energy without entropy= -0.676966165739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.9540160E-03 (-0.2133351E-03) number of electron 559.9999935 magnetization augmentation part 35.1178792 magnetization free energy = -0.676965211723E+03 energy without entropy= -0.676965211723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5045 2 -35.5045 3 -35.1760 4 -35.1760 5 -35.0610 6 -35.0610 7 -35.0610 8 -35.0610 9 -39.1497 10 -39.5256 11 -39.0606 12 -39.0607 13 -39.0066 14 -39.0066 15 -39.0066 16 -39.0066 17 -95.0666 18 -95.0666 19 -95.0666 20 -95.0666 21 -94.8598 22 -94.8598 23 -94.8598 24 -94.8598 25 -93.8660 26 -93.8660 27 -93.5364 28 -93.5364 29 -93.2765 30 -93.2765 31 -93.2765 32 -93.2765 33 -74.4317 34 -74.4317 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117 -38.9416 118 -38.9417 119 -38.6912 120 -38.6911 121 -38.6912 122 -38.6911 123 -38.3908 124 -38.3910 125 -38.3908 126 -38.3910 127 -38.5770 128 -38.5770 129 -38.7696 130 -38.7696 E-fermi : -0.2366 XC(G=0): -8.5314 alpha+bet : -7.7081 Fermi energy: -0.2366060346 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2220 2.00000 2 -28.2220 2.00000 3 -27.9084 2.00000 4 -27.9084 2.00000 5 -27.7898 2.00000 6 -27.7898 2.00000 7 -27.7833 2.00000 8 -27.7832 2.00000 9 -23.5207 2.00000 10 -23.5117 2.00000 11 -23.4557 2.00000 12 -23.4530 2.00000 13 -23.2491 2.00000 14 -23.2413 2.00000 15 -23.1849 2.00000 16 -23.1789 2.00000 17 -20.3875 2.00000 18 -20.3723 2.00000 19 -19.9989 2.00000 20 -19.9829 2.00000 21 -19.9797 2.00000 22 -19.9584 2.00000 23 -19.9393 2.00000 24 -19.9350 2.00000 25 -19.9068 2.00000 26 -19.8878 2.00000 27 -19.8224 2.00000 28 -19.8193 2.00000 29 -19.7947 2.00000 30 -19.7922 2.00000 31 -19.7178 2.00000 32 -19.7138 2.00000 33 -19.6720 2.00000 34 -19.6617 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-0.001770 -0.002784 16.10408 3.21539 6.60655 -0.009467 -0.001770 0.002784 6.23261 4.90890 6.70763 -0.009467 0.001770 0.002784 12.60110 4.90890 2.62855 0.009467 0.001770 -0.002784 13.09214 0.00000 7.61176 0.070256 -0.000000 -0.009449 5.74158 0.00000 1.72441 -0.070256 0.000000 0.009449 12.13036 0.00000 8.89413 0.005357 0.000000 0.056897 6.70336 0.00000 0.44204 -0.005357 0.000000 -0.056897 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1968068398 eV energy without entropy= -689.1968068398 energy(sigma->0) = -689.19680684 d Force = 0.1091934E-01[ 0.648E-02, 0.154E-01] d Energy = 0.1100630E-01-0.870E-04 d Force =-0.2223599E+00[-0.174E+00,-0.271E+00] d Ewald = 0.2267117E+01-0.249E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4224759E-01 (-0.1527046E+01) number of electron 559.9999937 magnetization augmentation part 35.0879956 magnetization free energy = -0.676923918146E+03 energy without entropy= -0.676923918146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2356557E-01 (-0.3280549E-01) number of electron 559.9999937 magnetization augmentation part 35.1089318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 1.0393 free energy = -0.676947483718E+03 energy without entropy= -0.676947483718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3125792E-02 (-0.8734186E-03) number of electron 559.9999937 magnetization augmentation part 35.1157660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 1.0409 1.9578 free energy = -0.676944357926E+03 energy without entropy= -0.676944357926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6666804E-03 (-0.5464482E-03) number of electron 559.9999937 magnetization augmentation part 35.1157660 magnetization free energy = -0.676943691246E+03 energy without entropy= -0.676943691246E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5213 2 -35.5213 3 -35.1806 4 -35.1806 5 -35.0642 6 -35.0642 7 -35.0642 8 -35.0642 9 -39.1324 10 -39.4763 11 -39.0395 12 -39.0395 13 -39.0069 14 -39.0069 15 -39.0069 16 -39.0069 17 -95.0809 18 -95.0809 19 -95.0809 20 -95.0809 21 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2.14972 0.00000 5.67591 -0.005119 0.000000 0.020339 16.67539 0.00000 3.66372 0.005119 0.000000 -0.020339 23.20193 6.31935 1.06381 0.008247 -0.003683 -0.002199 15.35878 6.31935 8.07016 -0.008247 -0.003683 0.002199 5.49098 1.79629 8.17299 -0.008247 0.003683 0.002199 13.33413 1.79629 1.16664 0.008247 0.003683 -0.002199 20.28402 3.81641 8.55973 -0.094403 0.060473 -0.193001 18.27669 3.81641 0.57424 0.094403 0.060473 0.193001 8.40889 4.29923 0.67707 0.094403 -0.060473 0.193001 10.41622 4.29923 8.66256 -0.094403 -0.060473 -0.193001 20.78029 4.26866 3.80411 0.009667 0.184436 -0.048859 17.78042 4.26866 5.32987 -0.009667 0.184436 0.048859 7.91262 3.84698 5.43269 -0.009667 -0.184436 0.048859 10.91249 3.84698 3.90694 0.009667 -0.184436 -0.048859 20.60473 5.13710 6.05776 -0.012185 0.075835 -0.053958 17.95598 5.13710 3.07621 0.012185 0.075835 0.053958 8.08818 2.97854 3.17904 0.012185 -0.075835 0.053958 10.73693 2.97854 6.16059 -0.012185 -0.075835 -0.053958 20.72298 6.68529 4.16148 0.088606 0.002314 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0.198372 0.059882 -0.088198 0.77864 0.00000 2.07770 -0.085274 0.000000 0.184869 18.04647 0.00000 7.26193 0.085274 0.000000 -0.184869 9.87890 0.00000 6.65844 -0.001160 0.000000 0.080929 8.94621 0.00000 2.68119 0.001160 0.000000 -0.080929 3.60420 2.79925 6.12415 -0.112056 -0.142888 0.013849 15.22091 2.79925 3.21548 0.112056 -0.142888 -0.013849 25.08871 5.31639 3.11265 0.112056 0.142888 -0.013849 13.47200 5.31639 6.02132 -0.112056 0.142888 0.013849 20.19570 5.87292 1.47026 0.125171 -0.056413 -0.004221 18.36501 5.87292 7.66371 -0.125171 -0.056413 0.004221 8.49721 2.24272 7.76654 -0.125171 0.056413 0.004221 10.32790 2.24272 1.57309 0.125171 0.056413 -0.004221 19.53267 2.18453 6.15910 0.116736 -0.111817 0.081918 19.02804 2.18453 2.97487 -0.116736 -0.111817 -0.081918 9.16024 5.93111 3.07770 -0.116736 0.111817 -0.081918 9.66487 5.93111 6.26193 0.116736 0.111817 0.081918 3.57660 3.01701 3.20451 -0.234801 0.286701 -0.102734 15.24851 3.01701 6.13512 0.234801 0.286701 0.102734 25.11631 5.09863 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0.017541 25.00212 6.06944 6.13029 -0.025769 0.224020 0.017541 13.55858 6.06944 3.00369 0.025769 0.224020 -0.017541 22.46172 3.21315 2.52316 0.185147 -0.044377 0.093237 16.09899 3.21315 6.61082 -0.185147 -0.044377 -0.093237 6.23118 4.90249 6.71364 -0.185147 0.044377 -0.093237 12.59392 4.90249 2.62598 0.185147 0.044377 0.093237 13.09118 0.00000 7.61773 -0.041068 0.000000 0.018590 5.73393 0.00000 1.72190 0.041068 0.000000 -0.018590 12.13002 0.00000 8.90154 -0.012868 0.000000 0.014048 6.69509 0.00000 0.43809 0.012868 0.000000 -0.014048 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1907632890 eV energy without entropy= -689.1907632890 energy(sigma->0) = -689.19076329 d Force =-0.8845309E-02[-0.306E-01, 0.130E-01] d Energy =-0.6043551E-02-0.280E-02 d Force =-0.1697702E+00[ 0.203E-01,-0.360E+00] d Ewald = 0.4835302E+01-0.501E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8685096E-02 (-0.7029962E+00) number of electron 559.9999935 magnetization augmentation part 35.1359879 magnetization free energy = -0.676953043021E+03 energy without entropy= -0.676953043021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1116828E-01 (-0.1507382E-01) number of electron 559.9999935 magnetization augmentation part 35.1216213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 0.9730 free energy = -0.676964211303E+03 energy without entropy= -0.676964211303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1543141E-02 (-0.3963020E-03) number of electron 559.9999935 magnetization augmentation part 35.1135323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 1.0725 1.8817 free energy = -0.676962668162E+03 energy without entropy= -0.676962668162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4362136E-03 (-0.2271606E-03) number of electron 559.9999935 magnetization augmentation part 35.1135323 magnetization free energy = -0.676962231948E+03 energy without entropy= -0.676962231948E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5187 2 -35.5187 3 -35.1816 4 -35.1816 5 -35.0654 6 -35.0654 7 -35.0654 8 -35.0654 9 -39.1430 10 -39.4981 11 -39.0518 12 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9.19500 0.020719 -0.019110 0.063227 25.31110 5.43722 9.09336 0.020719 0.019110 0.063227 13.26040 5.43722 0.04064 -0.020719 0.019110 -0.063227 0.77792 0.00000 2.07990 -0.043715 -0.000000 0.110228 18.05302 0.00000 7.25739 0.043715 -0.000000 -0.110228 9.87780 0.00000 6.66077 0.023334 -0.000000 0.048134 8.95313 0.00000 2.67652 -0.023334 -0.000000 -0.048134 3.60353 2.80205 6.12616 -0.046738 -0.052780 -0.022574 15.22741 2.80205 3.21113 0.046738 -0.052780 0.022574 25.09769 5.31945 3.10949 0.046738 0.052780 0.022574 13.47381 5.31945 6.02452 -0.046738 0.052780 -0.022574 20.19845 5.87191 1.46894 0.088324 -0.008335 0.016677 18.37305 5.87191 7.66506 -0.088324 -0.008335 -0.016677 8.50277 2.24959 7.76671 -0.088324 0.008335 -0.016677 10.32817 2.24959 1.57058 0.088324 0.008335 0.016677 19.53989 2.18651 6.15942 0.044811 -0.021287 0.032844 19.03161 2.18651 2.97459 -0.044811 -0.021287 -0.032844 9.16133 5.93499 3.07623 -0.044811 0.021287 -0.032844 9.66961 5.93499 6.26106 0.044811 0.021287 0.032844 3.57623 3.02042 3.20353 -0.081686 0.179506 -0.030430 15.25471 3.02042 6.13376 0.081686 0.179506 0.030430 25.12499 5.10108 6.03212 0.081686 -0.179506 0.030430 13.44651 5.10108 3.10189 -0.081686 -0.179506 -0.030430 12.14731 0.00000 7.91717 -0.026616 -0.000000 -0.032492 6.68363 0.00000 1.42011 0.026616 -0.000000 0.032492 1.76438 0.00000 2.00534 0.030823 -0.000000 0.014314 17.06656 0.00000 7.33194 -0.030823 -0.000000 -0.014314 0.63812 0.00000 3.05011 -0.024594 -0.000000 -0.161850 18.19282 0.00000 6.28717 0.024594 -0.000000 0.161850 10.80066 0.00000 7.05478 0.000612 -0.000000 -0.015293 8.03028 0.00000 2.28251 -0.000612 -0.000000 0.015293 9.29673 0.00000 7.44157 0.031670 -0.000000 -0.076362 9.53421 0.00000 1.89571 -0.031670 -0.000000 0.076362 4.23163 2.47708 6.84160 0.015184 -0.008759 0.005216 14.59931 2.47708 2.49569 -0.015184 -0.008759 -0.005216 24.46959 5.64442 2.39405 -0.015184 0.008759 -0.005216 14.10191 5.64442 6.73996 0.015184 0.008759 0.005216 3.06296 2.01570 5.86975 0.023384 0.036946 -0.004695 15.76798 2.01570 3.46753 -0.023384 0.036946 0.004695 25.63826 6.10580 3.36589 -0.023384 -0.036946 0.004695 12.93325 6.10580 5.76811 0.023384 -0.036946 -0.004695 21.13441 5.85251 1.14034 -0.060828 0.018257 -0.008877 17.43709 5.85251 7.99367 0.060828 0.018257 0.008877 7.56681 2.26899 8.09531 0.060828 -0.018257 0.008877 11.26413 2.26899 1.24198 -0.060828 -0.018257 -0.008877 20.26980 6.34666 2.32933 0.048406 0.012192 -0.008938 18.30170 6.34666 6.80467 -0.048406 0.012192 0.008938 8.43142 1.77484 6.90631 -0.048406 -0.012192 0.008938 10.39952 1.77484 2.43097 0.048406 -0.012192 -0.008938 20.36490 1.86048 5.74472 -0.040524 0.045354 -0.030862 18.20660 1.86048 3.38929 0.040524 0.045354 0.030862 8.33632 6.26102 3.49093 0.040524 -0.045354 0.030862 10.49462 6.26102 5.84636 -0.040524 -0.045354 -0.030862 19.37486 1.58018 6.91092 0.047351 0.018141 0.021713 19.19664 1.58018 2.22308 -0.047351 0.018141 -0.021713 9.32636 6.54132 2.32473 -0.047351 -0.018141 -0.021713 9.50458 6.54132 7.01256 0.047351 -0.018141 0.021713 3.69143 2.04778 3.10888 0.017256 -0.156898 -0.018123 15.13950 2.04778 6.22840 -0.017256 -0.156898 0.018123 25.00979 6.07372 6.12676 -0.017256 0.156898 0.018123 13.56172 6.07372 3.00724 0.017256 0.156898 -0.018123 22.46907 3.21467 2.52608 0.068007 -0.016228 0.029498 16.10243 3.21467 6.60793 -0.068007 -0.016228 -0.029498 6.23215 4.90683 6.70957 -0.068007 0.016228 -0.029498 12.59879 4.90683 2.62772 0.068007 0.016228 0.029498 13.09183 0.00000 7.61369 0.034306 -0.000000 0.001224 5.73911 0.00000 1.72360 -0.034306 -0.000000 -0.001224 12.13025 0.00000 8.89652 0.000035 -0.000000 0.040891 6.70069 0.00000 0.44076 -0.000035 -0.000000 -0.040891 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1988480263 eV energy without entropy= -689.1988480263 energy(sigma->0) = -689.19884803 d Force = 0.9010623E-02[-0.274E-02, 0.208E-01] d Energy = 0.8084737E-02 0.926E-03 d Force = 0.4584670E-01[ 0.133E+00,-0.411E-01] d Ewald =-0.3332519E+01 0.338E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2077964E-02 (-0.1550866E+00) number of electron 559.9999939 magnetization augmentation part 35.1082089 magnetization free energy = -0.676964746126E+03 energy without entropy= -0.676964746126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2857389E-02 (-0.3847881E-02) number of electron 559.9999939 magnetization augmentation part 35.1143488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 1.0673 free energy = -0.676967603515E+03 energy without entropy= -0.676967603515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4296683E-03 (-0.1100522E-03) number of electron 559.9999939 magnetization augmentation part 35.1143488 magnetization free energy = -0.676967173847E+03 energy without entropy= -0.676967173847E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5114 2 -35.5114 3 -35.1808 4 -35.1808 5 -35.0625 6 -35.0625 7 -35.0625 8 -35.0625 9 -39.1256 10 -39.5075 11 -39.0438 12 -39.0438 13 -39.0096 14 -39.0096 15 -39.0096 16 -39.0096 17 -95.0727 18 -95.0727 19 -95.0727 20 -95.0727 21 -94.8533 22 -94.8534 23 -94.8533 24 -94.8534 25 -93.8743 26 -93.8743 27 -93.5383 28 -93.5383 29 -93.2739 30 -93.2739 31 -93.2739 32 -93.2739 33 -74.4204 34 -74.4204 35 -74.4204 36 -74.4204 37 -74.5285 38 -74.5285 39 -74.5285 40 -74.5285 41 -74.5719 42 -74.5719 43 -74.5719 44 -74.5719 45 -74.7613 46 -74.7613 47 -74.7613 48 -74.7613 49 -74.5830 50 -74.5830 51 -74.5830 52 -74.5830 53 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alpha+bet : -7.7117 Fermi energy: -0.2407768863 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2289 2.00000 2 -28.2289 2.00000 3 -27.9133 2.00000 4 -27.9132 2.00000 5 -27.7915 2.00000 6 -27.7914 2.00000 7 -27.7849 2.00000 8 -27.7848 2.00000 9 -23.5095 2.00000 10 -23.5006 2.00000 11 -23.4443 2.00000 12 -23.4417 2.00000 13 -23.2733 2.00000 14 -23.2656 2.00000 15 -23.2095 2.00000 16 -23.2036 2.00000 17 -20.3698 2.00000 18 -20.3540 2.00000 19 -19.9779 2.00000 20 -19.9767 2.00000 21 -19.9570 2.00000 22 -19.9524 2.00000 23 -19.9224 2.00000 24 -19.9189 2.00000 25 -19.9000 2.00000 26 -19.8804 2.00000 27 -19.8068 2.00000 28 -19.8041 2.00000 29 -19.7740 2.00000 30 -19.7726 2.00000 31 -19.6990 2.00000 32 -19.6956 2.00000 33 -19.6583 2.00000 34 -19.6457 2.00000 35 -19.6343 2.00000 36 -19.6102 2.00000 37 -19.4057 2.00000 38 -19.3843 2.00000 39 -19.3216 2.00000 40 -19.3120 2.00000 41 -19.2680 2.00000 42 -19.2647 2.00000 43 -19.2398 2.00000 44 -19.2362 2.00000 45 -19.2321 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2.00000 96 -9.4080 2.00000 97 -9.3597 2.00000 98 -9.2724 2.00000 99 -9.1825 2.00000 100 -8.9837 2.00000 101 -8.9741 2.00000 102 -8.8208 2.00000 103 -8.2629 2.00000 104 -8.2139 2.00000 105 -7.8876 2.00000 106 -7.8731 2.00000 107 -7.8629 2.00000 108 -7.8235 2.00000 109 -7.7739 2.00000 110 -7.7424 2.00000 111 -7.7298 2.00000 112 -7.6530 2.00000 113 -7.6485 2.00000 114 -7.6183 2.00000 115 -7.6031 2.00000 116 -7.5928 2.00000 117 -7.5680 2.00000 118 -7.5454 2.00000 119 -7.4967 2.00000 120 -7.4914 2.00000 121 -7.3633 2.00000 122 -7.3588 2.00000 123 -7.2800 2.00000 124 -7.1439 2.00000 125 -7.1179 2.00000 126 -7.1128 2.00000 127 -7.1041 2.00000 128 -7.0298 2.00000 129 -6.9182 2.00000 130 -6.8601 2.00000 131 -6.7399 2.00000 132 -6.7372 2.00000 133 -6.7289 2.00000 134 -6.6933 2.00000 135 -6.6556 2.00000 136 -6.6185 2.00000 137 -6.5511 2.00000 138 -6.4952 2.00000 139 -6.4789 2.00000 140 -6.3812 2.00000 141 -6.3775 2.00000 142 -6.3362 2.00000 143 -6.2478 2.00000 144 -6.2389 2.00000 145 -6.1050 2.00000 146 -6.0831 2.00000 147 -5.9014 2.00000 148 -5.8514 2.00000 149 -5.5115 2.00000 150 -5.4451 2.00000 151 -5.4009 2.00000 152 -5.3742 2.00000 153 -5.3678 2.00000 154 -5.2856 2.00000 155 -5.0901 2.00000 156 -5.0184 2.00000 157 -4.9844 2.00000 158 -4.8234 2.00000 159 -4.7838 2.00000 160 -4.7512 2.00000 161 -4.6807 2.00000 162 -4.5721 2.00000 163 -4.5659 2.00000 164 -4.5269 2.00000 165 -4.4225 2.00000 166 -4.4203 2.00000 167 -4.2473 2.00000 168 -4.2263 2.00000 169 -3.9096 2.00000 170 -3.8038 2.00000 171 -3.7688 2.00000 172 -3.7438 2.00000 173 -3.6539 2.00000 174 -3.6174 2.00000 175 -3.6110 2.00000 176 -3.6045 2.00000 177 -3.5989 2.00000 178 -3.5874 2.00000 179 -3.5165 2.00000 180 -3.5113 2.00000 181 -3.4889 2.00000 182 -3.4333 2.00000 183 -3.3880 2.00000 184 -3.3506 2.00000 185 -3.3500 2.00000 186 -3.3480 2.00000 187 -3.3030 2.00000 188 -3.2410 2.00000 189 -3.2333 2.00000 190 -3.2018 2.00000 191 -3.1480 2.00000 192 -3.1254 2.00000 193 -3.1117 2.00000 194 -3.0976 2.00000 195 -3.0672 2.00000 196 -2.9944 2.00000 197 -2.9760 2.00000 198 -2.9650 2.00000 199 -2.9427 2.00000 200 -2.8947 2.00000 201 -2.8886 2.00000 202 -2.7887 2.00000 203 -2.7517 2.00000 204 -2.7392 2.00000 205 -2.7260 2.00000 206 -2.7012 2.00000 207 -2.6748 2.00000 208 -2.6379 2.00000 209 -2.5534 2.00000 210 -2.5128 2.00000 211 -2.4731 2.00000 212 -2.4213 2.00000 213 -2.4195 2.00000 214 -2.3793 2.00000 215 -2.3312 2.00000 216 -2.2924 2.00000 217 -2.2551 2.00000 218 -2.2228 2.00000 219 -2.1899 2.00000 220 -2.0969 2.00000 221 -2.0714 2.00000 222 -2.0656 2.00000 223 -1.9986 2.00000 224 -1.9577 2.00000 225 -1.9228 2.00000 226 -1.9189 2.00000 227 -1.9028 2.00000 228 -1.8804 2.00000 229 -1.8458 2.00000 230 -1.7201 2.00000 231 -1.7135 2.00000 232 -1.7077 2.00000 233 -1.6829 2.00000 234 -1.6394 2.00000 235 -1.6279 2.00000 236 -1.5840 2.00000 237 -1.4659 2.00000 238 -1.4599 2.00000 239 -1.4387 2.00000 240 -1.4317 2.00000 241 -1.4011 2.00000 242 -1.3888 2.00000 243 -1.3411 2.00000 244 -1.3224 2.00000 245 -1.2801 2.00000 246 -1.2616 2.00000 247 -1.2614 2.00000 248 -1.2161 2.00000 249 -1.2147 2.00000 250 -1.1827 2.00000 251 -1.1806 2.00000 252 -1.1216 2.00000 253 -1.1051 2.00000 254 -1.1045 2.00000 255 -1.0842 2.00000 256 -1.0786 2.00000 257 -1.0647 2.00000 258 -1.0646 2.00000 259 -1.0360 2.00000 260 -1.0263 2.00000 261 -1.0171 2.00000 262 -0.9969 2.00000 263 -0.9802 2.00000 264 -0.9572 2.00000 265 -0.9339 2.00000 266 -0.9305 2.00000 267 -0.9180 2.00000 268 -0.9153 2.00000 269 -0.8863 2.00000 270 -0.8688 2.00000 271 -0.8472 2.00000 272 -0.8305 2.00000 273 -0.8285 2.00000 274 -0.8110 2.00000 275 -0.7250 2.00000 276 -0.6958 2.00000 277 -0.6835 2.00000 278 -0.6776 2.00000 279 -0.5569 2.00000 280 -0.5414 2.00000 281 4.4222 0.00000 282 5.5209 0.00000 283 5.6940 0.00000 284 6.1121 0.00000 285 6.2691 0.00000 286 6.3279 0.00000 287 6.3284 0.00000 288 6.4983 0.00000 289 6.5475 0.00000 290 6.6092 0.00000 291 6.8397 0.00000 292 6.9050 0.00000 293 6.9346 0.00000 294 7.0017 0.00000 295 7.1078 0.00000 296 7.1172 0.00000 297 7.1770 0.00000 298 7.2392 0.00000 299 7.3135 0.00000 300 7.4357 0.00000 301 7.5069 0.00000 302 7.5089 0.00000 303 7.5477 0.00000 304 7.5859 0.00000 305 7.6079 0.00000 306 7.6429 0.00000 307 7.6776 0.00000 308 7.6780 0.00000 309 7.7599 0.00000 310 7.8227 0.00000 311 7.8257 0.00000 312 7.8490 0.00000 313 7.8721 0.00000 314 7.9069 0.00000 315 7.9893 0.00000 316 7.9919 0.00000 317 8.0160 0.00000 318 8.0435 0.00000 319 8.0517 0.00000 320 8.0563 0.00000 321 8.0741 0.00000 322 8.0803 0.00000 323 8.1476 0.00000 324 8.1774 0.00000 325 8.2574 0.00000 326 8.2883 0.00000 327 8.3016 0.00000 328 8.3290 0.00000 329 8.3480 0.00000 330 8.4249 0.00000 331 8.5005 0.00000 332 8.5108 0.00000 333 8.5379 0.00000 334 8.5456 0.00000 335 8.5993 0.00000 336 8.6208 0.00000 337 8.6297 0.00000 338 8.6306 0.00000 339 8.6384 0.00000 340 8.6473 0.00000 341 8.7113 0.00000 342 8.7361 0.00000 343 8.7449 0.00000 344 8.8654 0.00000 345 8.8770 0.00000 346 8.8999 0.00000 347 8.9006 0.00000 348 8.9089 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0.016455 0.000681 18.29141 6.34419 6.80127 -0.049292 0.016455 -0.000681 8.42181 1.77462 6.90415 -0.049292 -0.016455 -0.000681 10.40664 1.77462 2.43242 0.049292 -0.016455 0.000681 20.36181 1.86165 5.73995 -0.040966 0.047753 -0.031961 18.20583 1.86165 3.39085 0.040966 0.047753 0.031961 8.33623 6.25716 3.49373 0.040966 -0.047753 0.031961 10.49222 6.25716 5.84283 -0.040966 -0.047753 -0.031961 19.37944 1.57950 6.91185 0.048481 0.032762 0.010600 19.18820 1.57950 2.21896 -0.048481 0.032762 -0.010600 9.31861 6.53931 2.32184 -0.048481 -0.032762 -0.010600 9.50984 6.53931 7.01472 0.048481 -0.032762 0.010600 3.69124 2.04547 3.10727 0.005557 -0.045560 -0.004080 15.13721 2.04547 6.22929 -0.005557 -0.045560 0.004080 25.00680 6.07334 6.12641 -0.005557 0.045560 0.004080 13.56084 6.07334 3.00439 0.005557 0.045560 -0.004080 22.46725 3.21379 2.52335 0.052590 -0.008243 0.021832 16.10039 3.21379 6.60745 -0.052590 -0.008243 -0.021832 6.23080 4.90502 6.71033 -0.052590 0.008243 -0.021832 12.59765 4.90502 2.62623 0.052590 0.008243 0.021832 13.09186 0.00000 7.61421 -0.021447 0.000000 0.013949 5.73659 0.00000 1.72235 0.021447 0.000000 -0.013949 12.12998 0.00000 8.89789 -0.006465 0.000000 -0.000200 6.69847 0.00000 0.43867 0.006465 0.000000 0.000200 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2090796930 eV energy without entropy= -689.2090796930 energy(sigma->0) = -689.20907969 d Force = 0.1041287E-01[ 0.644E-02, 0.144E-01] d Energy = 0.1023167E-01 0.181E-03 d Force =-0.6992389E+00[-0.697E+00,-0.701E+00] d Ewald = 0.9415860E+00-0.164E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010232 1 .order -0.010868 -0.014563 -0.007173 (g-gl).g = 0.548E-01 g.g = 0.638E-01 gl.gl = 0.584E-01 g(Force) = 0.629E-01 g(Stress)= 0.867E-03 ortho = 0.604E-02 gamma = 0.93966 trial = 0.20975 opt step = 0.41334 (harmonic = 0.41334) maximal distance =0.01607056 next E = -689.213197 (d E = -0.01435) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4453986E-02 (-0.1441437E+00) number of electron 559.9999942 magnetization augmentation part 35.1097730 magnetization free energy = -0.676963149529E+03 energy without entropy= -0.676963149529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2455768E-02 (-0.3447436E-02) number of electron 559.9999942 magnetization augmentation part 35.1151541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 1.1213 free energy = -0.676965605297E+03 energy without entropy= -0.676965605297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3605552E-03 (-0.1044695E-03) number of electron 559.9999942 magnetization augmentation part 35.1151541 magnetization free energy = -0.676965244742E+03 energy without entropy= -0.676965244742E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5043 2 -35.5043 3 -35.1842 4 -35.1842 5 -35.0626 6 -35.0626 7 -35.0626 8 -35.0626 9 -39.0990 10 -39.5187 11 -39.0327 12 -39.0327 13 -39.0127 14 -39.0127 15 -39.0127 16 -39.0127 17 -95.0759 18 -95.0759 19 -95.0759 20 -95.0759 21 -94.8500 22 -94.8500 23 -94.8500 24 -94.8500 25 -93.8859 26 -93.8859 27 -93.5383 28 -93.5383 29 -93.2691 30 -93.2691 31 -93.2691 32 -93.2691 33 -74.4059 34 -74.4059 35 -74.4059 36 -74.4059 37 -74.5432 38 -74.5432 39 -74.5432 40 -74.5432 41 -74.5908 42 -74.5908 43 -74.5908 44 -74.5908 45 -74.7407 46 -74.7407 47 -74.7407 48 -74.7407 49 -74.5925 50 -74.5925 51 -74.5925 52 -74.5925 53 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0.00000 349 8.9161 0.00000 350 9.0028 0.00000 351 9.0234 0.00000 352 9.0316 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2217 2.00000 2 -28.2217 2.00000 3 -27.9166 2.00000 4 -27.9166 2.00000 5 -27.7913 2.00000 6 -27.7913 2.00000 7 -27.7847 2.00000 8 -27.7847 2.00000 9 -23.5014 2.00000 10 -23.4943 2.00000 11 -23.4375 2.00000 12 -23.4332 2.00000 13 -23.2875 2.00000 14 -23.2789 2.00000 15 -23.2229 2.00000 16 -23.2180 2.00000 17 -20.3746 2.00000 18 -20.3588 2.00000 19 -19.9820 2.00000 20 -19.9632 2.00000 21 -19.9613 2.00000 22 -19.9386 2.00000 23 -19.9144 2.00000 24 -19.9123 2.00000 25 -19.9046 2.00000 26 -19.8849 2.00000 27 -19.7986 2.00000 28 -19.7986 2.00000 29 -19.7638 2.00000 30 -19.7636 2.00000 31 -19.6889 2.00000 32 -19.6881 2.00000 33 -19.6499 2.00000 34 -19.6358 2.00000 35 -19.6302 2.00000 36 -19.6054 2.00000 37 -19.3953 2.00000 38 -19.3751 2.00000 39 -19.3127 2.00000 40 -19.3114 2.00000 41 -19.2712 2.00000 42 -19.2663 2.00000 43 -19.2490 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2.62478 0.038271 0.000155 0.014361 13.09189 0.00000 7.61472 -0.076881 0.000000 0.027976 5.73415 0.00000 1.72114 0.076881 0.000000 -0.027976 12.12972 0.00000 8.89922 -0.012342 0.000000 -0.040912 6.69631 0.00000 0.43663 0.012342 0.000000 0.040912 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2122766324 eV energy without entropy= -689.2122766324 energy(sigma->0) = -689.21227663 d Force = 0.2852436E-02[-0.543E-03, 0.625E-02] d Energy = 0.3196939E-02-0.345E-03 d Force =-0.6745576E+00[-0.673E+00,-0.677E+00] d Ewald = 0.9250229E+00-0.160E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3111916E-02 (-0.1287034E+00) number of electron 559.9999950 magnetization augmentation part 35.1139234 magnetization free energy = -0.676968717213E+03 energy without entropy= -0.676968717213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1765276E-02 (-0.2934716E-02) number of electron 559.9999950 magnetization augmentation part 35.1191523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0378 1.0378 free energy = -0.676970482489E+03 energy without entropy= -0.676970482489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3734341E-03 (-0.1057082E-03) number of electron 559.9999950 magnetization augmentation part 35.1191523 magnetization free energy = -0.676970109055E+03 energy without entropy= -0.676970109055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.003470 2.90759 0.00000 8.79126 0.011818 0.000000 -0.004657 15.91734 0.00000 0.54205 -0.011818 0.000000 0.004657 22.80863 4.98391 7.80243 0.006170 0.000216 0.001903 15.75544 4.98391 1.31785 -0.006170 0.000216 -0.001903 5.88587 3.12854 1.42437 -0.006170 -0.000216 -0.001903 12.93906 3.12854 7.90894 0.006170 -0.000216 0.001903 9.41247 0.00000 4.66665 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47768 4.05622 4.71991 0.000000 0.000000 -0.000000 14.34725 4.05622 4.61340 0.000000 0.000000 -0.000000 19.51621 4.04207 2.16704 0.010426 0.015910 0.003012 19.04786 4.04207 6.95325 -0.010426 0.015910 -0.003012 9.17829 4.07037 7.05976 -0.010426 -0.015910 -0.003012 9.64664 4.07037 2.27355 0.010426 -0.015910 0.003012 21.17829 5.35506 4.70600 0.045413 0.080131 -0.025230 17.38578 5.35506 4.41428 -0.045413 0.080131 0.025230 7.51621 2.75739 4.52080 -0.045413 -0.080131 0.025230 11.30872 2.75739 4.81251 0.045413 -0.080131 -0.025230 16.90716 2.73183 9.21442 -0.002539 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0.021752 0.024784 19.17428 1.57856 2.20898 -0.050351 0.021752 -0.024784 9.30471 6.53389 2.31549 -0.050351 -0.021752 -0.024784 9.52022 6.53389 7.01781 0.050351 -0.021752 0.024784 3.69085 2.04164 3.10416 -0.011395 0.089974 0.011974 15.13408 2.04164 6.22915 0.011395 0.089974 -0.011974 25.00365 6.07081 6.12264 0.011395 -0.089974 -0.011974 13.56042 6.07081 2.99764 -0.011395 -0.089974 0.011974 22.46680 3.21161 2.51562 -0.007995 0.011362 -0.010581 16.09727 3.21161 6.60466 0.007995 0.011362 0.010581 6.22770 4.90084 6.71118 0.007995 -0.011362 0.010581 12.59723 4.90084 2.62213 -0.007995 -0.011362 -0.010581 13.09153 0.00000 7.61424 -0.055047 0.000000 0.025217 5.73340 0.00000 1.71907 0.055047 0.000000 -0.025217 12.12960 0.00000 8.89886 -0.010584 0.000000 -0.047692 6.69533 0.00000 0.43445 0.010584 0.000000 0.047692 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2221813593 eV energy without entropy= -689.2221813593 energy(sigma->0) = -689.22218136 d Force = 0.8605779E-02[ 0.722E-02, 0.999E-02] d Energy = 0.9904727E-02-0.130E-02 d Force =-0.2408555E+00[-0.227E+00,-0.255E+00] d Ewald = 0.1322465E+01-0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009905 1 .order -0.010406 -0.011878 -0.008934 (g-gl).g = 0.454E-01 g.g = 0.457E-01 gl.gl = 0.638E-01 g(Force) = 0.418E-01 g(Stress)= 0.395E-02 ortho = 0.238E-02 gamma = 0.71169 trial = 0.25047 opt step = 1.00187 (harmonic = 1.01040) maximal distance =0.03018801 next E = -689.236236 (d E = -0.02396) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1797960E-01 (-0.1163098E+01) number of electron 559.9999971 magnetization augmentation part 35.1102912 magnetization free energy = -0.676952502885E+03 energy without entropy= -0.676952502885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1622223E-01 (-0.2659904E-01) number of electron 559.9999971 magnetization augmentation part 35.1281628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0389 1.0389 free energy = -0.676968725118E+03 energy without entropy= -0.676968725118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3378326E-02 (-0.1098270E-02) number of electron 559.9999971 magnetization augmentation part 35.1296329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 1.0564 1.6968 free energy = -0.676965346792E+03 energy without entropy= -0.676965346792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.9420045E-03 (-0.4364201E-03) number of electron 559.9999971 magnetization augmentation part 35.1296329 magnetization free energy = -0.676964404787E+03 energy without entropy= -0.676964404787E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4937 2 -35.4937 3 -35.1722 4 -35.1722 5 -35.0519 6 -35.0519 7 -35.0519 8 -35.0519 9 -39.0921 10 -39.5551 11 -39.0272 12 -39.0272 13 -39.0104 14 -39.0104 15 -39.0104 16 -39.0104 17 -95.0892 18 -95.0892 19 -95.0892 20 -95.0892 21 -94.8530 22 -94.8530 23 -94.8530 24 -94.8530 25 -93.8929 26 -93.8929 27 -93.5208 28 -93.5208 29 -93.2485 30 -93.2485 31 -93.2485 32 -93.2485 33 -74.3964 34 -74.3964 35 -74.3964 36 -74.3964 37 -74.5612 38 -74.5612 39 -74.5612 40 -74.5612 41 -74.5988 42 -74.5988 43 -74.5988 44 -74.5988 45 -74.7488 46 -74.7488 47 -74.7488 48 -74.7488 49 -74.6303 50 -74.6303 51 -74.6303 52 -74.6303 53 -74.5144 54 -74.5144 55 -74.5144 56 -74.5144 57 -74.6460 58 -74.6460 59 -74.6460 60 -74.6460 61 -74.1237 62 -74.1237 63 -74.1237 64 -74.1237 65 -75.6000 66 -75.6000 67 -74.9165 68 -74.9165 69 -75.1749 70 -75.1749 71 -75.1749 72 -75.1749 73 -74.8149 74 -74.8149 75 -74.8149 76 -74.8149 77 -75.2719 78 -75.2719 79 -75.2719 80 -75.2719 81 -75.0985 82 -75.0985 83 -75.0985 84 -75.0985 85 -75.0438 86 -75.0438 87 -38.9387 88 -38.9387 89 -39.4520 90 -39.4520 91 -38.0281 92 -38.0281 93 -39.0288 94 -39.0288 95 -38.2770 96 -38.2771 97 -38.2770 98 -38.2771 99 -38.8247 100 -38.8247 101 -38.8247 102 -38.8247 103 -38.2147 104 -38.2149 105 -38.2147 106 -38.2149 107 -38.5002 108 -38.5001 109 -38.5002 110 -38.5001 111 -38.9395 112 -38.9397 113 -38.9395 114 -38.9397 115 -38.9891 116 -38.9891 117 -38.9891 118 -38.9891 119 -38.5948 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0.131E+02 0.468E-12 -.884E+02 -.358E+00 0.000E+00 0.811E+01 0.244E-02 -.286E-06 0.831E-04 ----------------------------------------------------------------------------------------------- -.276E-09 -.384E-10 0.134E-09 0.142E-12 -.149E-12 0.853E-13 0.125E-13 -.711E-14 -.888E-14 0.268E-10 0.470E-11 0.458E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32373 0.00000 3.88262 0.013928 -0.000000 -0.012940 5.49787 0.00000 5.44305 -0.013928 -0.000000 0.012940 2.89925 0.00000 8.79347 0.018154 -0.000000 -0.005947 15.92236 0.00000 0.53221 -0.018154 -0.000000 0.005947 22.81115 4.97711 7.78871 0.002284 -0.005697 0.013774 15.75344 4.97711 1.30933 -0.002284 -0.005697 -0.013774 5.88195 3.12408 1.42315 -0.002284 0.005697 -0.013774 12.93966 3.12408 7.90253 0.002284 0.005697 0.013774 9.41080 0.00000 4.66284 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.47506 4.05059 4.71974 -0.000000 -0.000000 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16.09383 3.20762 6.59768 0.151898 0.046691 0.088600 6.22234 4.89356 6.71150 0.151898 -0.046691 0.088600 12.59926 4.89356 2.61418 -0.151898 -0.046691 -0.088600 13.09044 0.00000 7.61281 0.014316 -0.000000 0.014018 5.73117 0.00000 1.71286 -0.014316 -0.000000 -0.014018 12.12921 0.00000 8.89779 -0.004503 -0.000000 -0.071206 6.69240 0.00000 0.42788 0.004503 -0.000000 0.071206 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2315996942 eV energy without entropy= -689.2315996942 energy(sigma->0) = -689.23159969 d Force = 0.7057940E-02[-0.756E-02, 0.217E-01] d Energy = 0.9418335E-02-0.236E-02 d Force =-0.5456634E+00[-0.416E+00,-0.676E+00] d Ewald = 0.4190162E+01-0.474E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.2219169E-02 (-0.5681836E-01) number of electron 559.9999967 magnetization augmentation part 35.1299956 magnetization free energy = -0.676967565961E+03 energy without entropy= -0.676967565961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8574795E-03 (-0.1306298E-02) number of electron 559.9999967 magnetization augmentation part 35.1258410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 0.9307 free energy = -0.676968423441E+03 energy without entropy= -0.676968423441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1805436E-03 (-0.3893496E-04) number of electron 559.9999967 magnetization augmentation part 35.1258410 magnetization free energy = -0.676968242897E+03 energy without entropy= -0.676968242897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4945 2 -35.4945 3 -35.1731 4 -35.1731 5 -35.0525 6 -35.0525 7 -35.0525 8 -35.0525 9 -39.0921 10 -39.5543 11 -39.0278 12 -39.0278 13 -39.0153 14 -39.0153 15 -39.0153 16 -39.0153 17 -95.0895 18 -95.0895 19 -95.0895 20 -95.0895 21 -94.8542 22 -94.8543 23 -94.8542 24 -94.8543 25 -93.8893 26 -93.8893 27 -93.5237 28 -93.5237 29 -93.2493 30 -93.2493 31 -93.2493 32 -93.2493 33 -74.4061 34 -74.4061 35 -74.4061 36 -74.4061 37 -74.5657 38 -74.5657 39 -74.5657 40 -74.5657 41 -74.6060 42 -74.6060 43 -74.6060 44 -74.6060 45 -74.7428 46 -74.7428 47 -74.7428 48 -74.7428 49 -74.6211 50 -74.6211 51 -74.6211 52 -74.6211 53 -74.5161 54 -74.5161 55 -74.5161 56 -74.5161 57 -74.6483 58 -74.6483 59 -74.6483 60 -74.6483 61 -74.1332 62 -74.1332 63 -74.1332 64 -74.1332 65 -75.6063 66 -75.6063 67 -74.9215 68 -74.9215 69 -75.1755 70 -75.1755 71 -75.1755 72 -75.1755 73 -74.8122 74 -74.8122 75 -74.8122 76 -74.8122 77 -75.2718 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4.40521 -0.097293 0.127531 -0.001134 7.51535 2.75828 4.51742 -0.097293 -0.127531 -0.001134 11.30699 2.75828 4.80994 0.097293 -0.127531 0.001134 16.90754 2.73225 9.20941 -0.284300 0.187912 0.029674 21.65694 2.73225 -0.10646 0.284300 0.187912 -0.029674 11.78587 5.37142 0.00574 0.284300 -0.187912 -0.029674 7.03647 5.37142 9.32162 -0.284300 -0.187912 0.029674 3.89385 0.00000 2.51238 0.001201 0.000000 0.004312 14.92848 0.00000 6.81498 -0.001201 0.000000 -0.004312 2.14877 0.00000 5.67648 -0.019881 0.000000 0.009895 16.67357 0.00000 3.65088 0.019881 0.000000 -0.009895 23.21230 6.30742 1.04254 0.018587 -0.003479 -0.009686 15.35218 6.30742 8.06041 -0.018587 -0.003479 0.009686 5.48111 1.79625 8.17261 -0.018587 0.003479 0.009686 13.34123 1.79625 1.15474 0.018587 0.003479 -0.009686 20.28067 3.81519 8.54059 -0.044091 0.029674 -0.037925 18.28380 3.81519 0.56235 0.044091 0.029674 0.037925 8.41274 4.28848 0.67456 0.044091 -0.029674 0.037925 10.40960 4.28848 8.65280 -0.044091 -0.029674 -0.037925 20.78398 4.25896 3.78452 -0.017559 -0.013225 0.005955 17.78050 4.25896 5.31843 0.017559 -0.013225 -0.005955 7.90943 3.84471 5.43063 0.017559 0.013225 -0.005955 10.91291 3.84471 3.89672 -0.017559 0.013225 0.005955 20.60165 5.12901 6.04378 0.010698 -0.008155 -0.070433 17.96282 5.12901 3.05917 -0.010698 -0.008155 0.070433 8.09175 2.97466 3.17137 -0.010698 0.008155 0.070433 10.73059 2.97466 6.15599 0.010698 0.008155 -0.070433 20.72854 6.67087 4.14042 0.025927 -0.095872 0.031684 17.83593 6.67087 4.96252 -0.025927 -0.095872 -0.031684 7.96486 1.43280 5.07473 -0.025927 0.095872 -0.031684 10.85748 1.43280 4.25263 0.025927 0.095872 0.031684 20.22430 1.41499 8.93898 -0.115740 -0.172744 -0.064826 18.34018 1.41499 0.16397 0.115740 -0.172744 0.064826 8.46911 6.68867 0.27617 0.115740 0.172744 0.064826 10.35323 6.68867 9.05118 -0.115740 0.172744 -0.064826 21.12575 2.98578 1.26643 -0.049140 -0.005765 0.063356 17.43872 2.98578 7.83652 0.049140 -0.005765 -0.063356 7.56766 5.11788 7.94872 0.049140 0.005765 -0.063356 11.25468 5.11788 1.37863 -0.049140 0.005765 0.063356 22.66834 5.42155 4.80661 -0.132382 -0.006287 0.002429 15.89613 5.42155 4.29633 0.132382 -0.006287 -0.002429 6.02507 2.68212 4.40854 0.132382 0.006287 -0.002429 12.79727 2.68212 4.91882 -0.132382 0.006287 0.002429 3.38789 2.68044 0.13466 -0.110274 -0.002727 0.007120 15.43445 2.68044 9.19269 0.110274 -0.002727 -0.007120 25.30552 5.42323 9.08049 0.110274 0.002727 -0.007120 13.25895 5.42323 0.02246 -0.110274 0.002727 0.007120 0.77731 0.00000 2.07562 0.011223 0.000000 -0.118051 18.04503 0.00000 7.25174 -0.011223 0.000000 0.118051 9.88330 0.00000 6.64954 -0.033186 0.000000 -0.066291 8.93904 0.00000 2.67782 0.033186 0.000000 0.066291 3.59856 2.78931 6.11955 0.068044 0.122779 0.063513 15.22378 2.78931 3.20781 -0.068044 0.122779 -0.063513 25.09484 5.31436 3.09560 -0.068044 -0.122779 -0.063513 13.46963 5.31436 6.00734 0.068044 -0.122779 0.063513 20.20864 5.86789 1.45704 -0.048891 -0.031862 0.068409 18.35583 5.86789 7.64591 0.048891 -0.031862 -0.068409 8.48476 2.23577 7.75811 0.048891 0.031862 -0.068409 10.33758 2.23577 1.56924 -0.048891 0.031862 0.068409 19.53580 2.17765 6.14737 -0.009743 0.073521 -0.009290 19.02867 2.17765 2.95558 0.009743 0.073521 0.009290 9.15761 5.92602 3.06778 0.009743 -0.073521 0.009290 9.66473 5.92602 6.25957 -0.009743 -0.073521 -0.009290 3.57101 3.01740 3.19936 0.148404 -0.181301 0.044372 15.25133 3.01740 6.12800 -0.148404 -0.181301 -0.044372 25.12240 5.08627 6.01579 -0.148404 0.181301 -0.044372 13.44208 5.08627 3.08715 0.148404 0.181301 0.044372 12.14541 0.00000 7.91615 0.025500 0.000000 0.064886 6.67693 0.00000 1.41120 -0.025500 0.000000 -0.064886 1.76490 0.00000 2.00549 -0.006989 0.000000 0.039342 17.05744 0.00000 7.32187 0.006989 0.000000 -0.039342 0.62767 0.00000 3.04021 -0.041066 0.000000 0.003182 18.19467 0.00000 6.28714 0.041066 0.000000 -0.003182 10.80293 0.00000 7.04280 0.057674 0.000000 0.042991 8.01941 0.00000 2.28455 -0.057674 0.000000 -0.042991 9.29741 0.00000 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18.21048 1.86700 3.39051 -0.027976 0.011751 0.058422 8.33942 6.23667 3.50272 -0.027976 -0.011751 0.058422 10.48292 6.23667 5.82464 0.027976 -0.011751 -0.058422 19.40360 1.57790 6.90792 0.055537 -0.039698 0.090895 19.16088 1.57790 2.19503 -0.055537 -0.039698 -0.090895 9.28981 6.52577 2.30724 -0.055537 0.039698 -0.090895 9.53253 6.52577 7.02012 0.055537 0.039698 0.090895 3.69036 2.03794 3.10055 -0.023834 0.147068 0.015839 15.13198 2.03794 6.22681 0.023834 0.147068 -0.015839 25.00305 6.06573 6.11460 0.023834 -0.147068 -0.015839 13.56142 6.06573 2.98834 -0.023834 -0.147068 0.015839 22.46988 3.20850 2.50372 -0.117994 0.039495 -0.071652 16.09459 3.20850 6.59922 0.117994 0.039495 0.071652 6.22352 4.89517 6.71143 0.117994 -0.039495 0.071652 12.59882 4.89517 2.61593 -0.117994 -0.039495 -0.071652 13.09068 0.00000 7.61313 -0.001916 0.000000 0.017923 5.73166 0.00000 1.71423 0.001916 0.000000 -0.017923 12.12929 0.00000 8.89802 -0.004520 0.000000 -0.066510 6.69305 0.00000 0.42933 0.004520 0.000000 0.066510 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2321048833 eV energy without entropy= -689.2321048833 energy(sigma->0) = -689.23210488 d Force = 0.7146187E-03[-0.239E-03, 0.167E-02] d Energy = 0.5051890E-03 0.209E-03 d Force = 0.9960189E-01[ 0.106E+00, 0.932E-01] d Ewald =-0.9513717E+00 0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4626900E-02 (-0.6898811E-01) number of electron 559.9999970 magnetization augmentation part 35.1225183 magnetization free energy = -0.676973050341E+03 energy without entropy= -0.676973050341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1138535E-02 (-0.1630241E-02) number of electron 559.9999970 magnetization augmentation part 35.1243696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 0.9914 free energy = -0.676974188875E+03 energy without entropy= -0.676974188875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1923702E-03 (-0.4981675E-04) number of electron 559.9999970 magnetization augmentation part 35.1243696 magnetization free energy = -0.676973996505E+03 energy without entropy= -0.676973996505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4942 2 -35.4942 3 -35.1705 4 -35.1705 5 -35.0520 6 -35.0520 7 -35.0520 8 -35.0520 9 -39.0960 10 -39.5456 11 -39.0290 12 -39.0290 13 -39.0124 14 -39.0123 15 -39.0124 16 -39.0123 17 -95.0877 18 -95.0877 19 -95.0877 20 -95.0877 21 -94.8532 22 -94.8532 23 -94.8532 24 -94.8532 25 -93.8885 26 -93.8885 27 -93.5236 28 -93.5236 29 -93.2476 30 -93.2476 31 -93.2476 32 -93.2476 33 -74.4091 34 -74.4091 35 -74.4091 36 -74.4091 37 -74.5594 38 -74.5594 39 -74.5594 40 -74.5594 41 -74.6062 42 -74.6062 43 -74.6062 44 -74.6062 45 -74.7439 46 -74.7439 47 -74.7439 48 -74.7439 49 -74.6053 50 -74.6053 51 -74.6053 52 -74.6053 53 -74.5188 54 -74.5188 55 -74.5188 56 -74.5188 57 -74.6524 58 -74.6524 59 -74.6524 60 -74.6524 61 -74.1411 62 -74.1411 63 -74.1411 64 -74.1411 65 -75.5973 66 -75.5973 67 -74.9190 68 -74.9190 69 -75.1749 70 -75.1749 71 -75.1749 72 -75.1749 73 -74.8101 74 -74.8101 75 -74.8101 76 -74.8101 77 -75.2708 78 -75.2708 79 -75.2708 80 -75.2708 81 -75.0975 82 -75.0974 83 -75.0975 84 -75.0974 85 -75.0432 86 -75.0432 87 -38.9385 88 -38.9385 89 -39.4419 90 -39.4419 91 -38.0224 92 -38.0224 93 -39.0237 94 -39.0237 95 -38.2781 96 -38.2782 97 -38.2781 98 -38.2782 99 -38.8071 100 -38.8071 101 -38.8071 102 -38.8071 103 -38.2079 104 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0.01953 -0.097575 -0.010991 0.019003 0.77738 0.00000 2.07416 0.005067 -0.000000 -0.089678 18.04507 0.00000 7.25148 -0.005067 -0.000000 0.089678 9.88455 0.00000 6.64753 -0.019537 -0.000000 -0.065428 8.93790 0.00000 2.67811 0.019537 -0.000000 0.065428 3.59820 2.78800 6.11914 0.045084 0.106411 0.048061 15.22424 2.78800 3.20651 -0.045084 0.106411 -0.048061 25.09621 5.31327 3.09260 -0.045084 -0.106411 -0.048061 13.47018 5.31327 6.00524 0.045084 -0.106411 0.048061 20.21137 5.86699 1.45523 -0.039049 -0.027715 0.061408 18.35502 5.86699 7.64261 0.039049 -0.027715 -0.061408 8.48305 2.23429 7.75651 0.039049 0.027715 -0.061408 10.33940 2.23429 1.56913 -0.039049 0.027715 0.061408 19.53680 2.17664 6.14548 -0.013826 0.072826 -0.008089 19.02959 2.17664 2.95236 0.013826 0.072826 0.008089 9.15762 5.92463 3.06627 0.013826 -0.072826 0.008089 9.66483 5.92463 6.25938 -0.013826 -0.072826 -0.008089 3.57107 3.01592 3.19881 0.125113 -0.133199 0.040475 15.25138 3.01592 6.12684 -0.125113 -0.133199 -0.040475 25.12335 5.08536 6.01294 -0.125113 0.133199 -0.040475 13.44304 5.08536 3.08490 0.125113 0.133199 0.040475 12.14637 0.00000 7.91616 0.002688 -0.000000 0.044705 6.67608 0.00000 1.40948 -0.002688 -0.000000 -0.044705 1.76493 0.00000 2.00578 -0.001945 -0.000000 0.037206 17.05751 0.00000 7.31987 0.001945 -0.000000 -0.037206 0.62593 0.00000 3.03913 -0.036975 -0.000000 -0.026546 18.19652 0.00000 6.28651 0.036975 -0.000000 0.026546 10.80416 0.00000 7.04129 0.046958 -0.000000 0.041737 8.01829 0.00000 2.28436 -0.046958 -0.000000 -0.041737 9.29796 0.00000 7.42219 0.006361 -0.000000 -0.005554 9.52448 0.00000 1.90345 -0.006361 -0.000000 0.005554 4.22081 2.46810 6.84265 0.006381 -0.013772 -0.010964 14.60163 2.46810 2.48300 -0.006381 -0.013772 0.010964 24.47360 5.63318 2.36909 -0.006381 0.013772 0.010964 14.09279 5.63318 6.72875 0.006381 0.013772 -0.010964 3.05550 2.00669 5.86744 -0.063260 -0.108343 -0.046346 15.76694 2.00669 3.45820 0.063260 -0.108343 0.046346 25.63891 6.09458 3.34430 0.063260 0.108343 0.046346 12.92748 6.09458 5.75354 -0.063260 0.108343 -0.046346 21.13274 5.83588 1.09778 0.042043 0.020226 -0.032894 17.43365 5.83588 8.00006 -0.042043 0.020226 0.032894 7.56167 2.26540 8.11396 -0.042043 -0.020226 0.032894 11.26077 2.26540 1.21168 0.042043 -0.020226 -0.032894 20.31705 6.33002 2.32007 0.045368 0.003178 -0.025578 18.24934 6.33002 6.77777 -0.045368 0.003178 0.025578 8.37737 1.77125 6.89167 -0.045368 -0.003178 0.025578 10.44508 1.77125 2.43397 0.045368 -0.003178 -0.025578 20.35403 1.86803 5.70736 0.027369 0.010225 -0.055243 18.21236 1.86803 3.39048 -0.027369 0.010225 0.055243 8.34039 6.23325 3.50438 -0.027369 -0.010225 0.055243 10.48206 6.23325 5.82127 0.027369 -0.010225 -0.055243 19.40900 1.57758 6.90740 0.060631 -0.037645 0.089801 19.15740 1.57758 2.19044 -0.060631 -0.037645 -0.089801 9.28542 6.52370 2.30434 -0.060631 0.037645 -0.089801 9.53702 6.52370 7.02131 0.060631 0.037645 0.089801 3.69028 2.03755 3.09954 -0.020340 0.107165 0.012677 15.13217 2.03755 6.22610 0.020340 0.107165 -0.012677 25.00414 6.06373 6.11220 0.020340 -0.107165 -0.012677 13.56225 6.06373 2.98564 -0.020340 -0.107165 0.012677 22.47132 3.20785 2.49986 -0.101524 0.033415 -0.060965 16.09507 3.20785 6.59798 0.101524 0.033415 0.060965 6.22310 4.89343 6.71188 0.101524 -0.033415 0.060965 12.59934 4.89343 2.61377 -0.101524 -0.033415 -0.060965 13.09104 0.00000 7.61295 0.017433 -0.000000 0.014337 5.73140 0.00000 1.71270 -0.017433 -0.000000 -0.014337 12.12977 0.00000 8.89754 -0.003630 -0.000000 -0.045052 6.69267 0.00000 0.42810 0.003630 -0.000000 0.045052 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2398446044 eV energy without entropy= -689.2398446044 energy(sigma->0) = -689.23984460 d Force = 0.7843004E-02[ 0.707E-02, 0.862E-02] d Energy = 0.7739721E-02 0.103E-03 d Force =-0.1724404E+00[-0.164E+00,-0.181E+00] d Ewald = 0.4219565E+00-0.594E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007740 1 .order -0.007791 -0.008400 -0.007182 (g-gl).g = 0.864E-01 g.g = 0.890E-01 gl.gl = 0.457E-01 g(Force) = 0.880E-01 g(Stress)= 0.101E-02 ortho =-0.314E-03 gamma = 1.88853 trial = 0.09502 opt step = 0.38010 (harmonic = 0.65506) maximal distance =0.02251032 next E = -689.261059 (d E = -0.02895) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2120953E-03 (-0.6088646E+00) number of electron 559.9999981 magnetization augmentation part 35.1173440 magnetization free energy = -0.676973976780E+03 energy without entropy= -0.676973976780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8766677E-02 (-0.1374622E-01) number of electron 559.9999981 magnetization augmentation part 35.1233251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0369 1.0369 free energy = -0.676982743458E+03 energy without entropy= -0.676982743458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1662160E-02 (-0.5464365E-03) number of electron 559.9999981 magnetization augmentation part 35.1234298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 1.0899 1.6503 free energy = -0.676981081298E+03 energy without entropy= -0.676981081298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.4791022E-03 (-0.2161782E-03) number of electron 559.9999981 magnetization augmentation part 35.1234298 magnetization free energy = -0.676980602195E+03 energy without entropy= -0.676980602195E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5011 2 -35.5011 3 -35.1643 4 -35.1643 5 -35.0587 6 -35.0588 7 -35.0587 8 -35.0588 9 -39.1150 10 -39.5046 11 -39.0380 12 -39.0380 13 -38.9997 14 -38.9997 15 -38.9997 16 -38.9997 17 -95.0882 18 -95.0882 19 -95.0882 20 -95.0882 21 -94.8580 22 -94.8580 23 -94.8580 24 -94.8580 25 -93.8820 26 -93.8820 27 -93.5199 28 -93.5199 29 -93.2483 30 -93.2483 31 -93.2483 32 -93.2483 33 -74.4104 34 -74.4104 35 -74.4104 36 -74.4104 37 -74.5406 38 -74.5406 39 -74.5406 40 -74.5406 41 -74.5981 42 -74.5981 43 -74.5981 44 -74.5981 45 -74.7625 46 -74.7625 47 -74.7625 48 -74.7625 49 -74.5730 50 -74.5730 51 -74.5730 52 -74.5730 53 -74.5174 54 -74.5174 55 -74.5174 56 -74.5174 57 -74.6661 58 -74.6661 59 -74.6661 60 -74.6661 61 -74.1665 62 -74.1665 63 -74.1665 64 -74.1665 65 -75.5623 66 -75.5623 67 -74.9152 68 -74.9152 69 -75.1716 70 -75.1716 71 -75.1716 72 -75.1716 73 -74.8132 74 -74.8132 75 -74.8132 76 -74.8132 77 -75.2631 78 -75.2631 79 -75.2631 80 -75.2631 81 -75.1016 82 -75.1016 83 -75.1016 84 -75.1016 85 -75.0507 86 -75.0507 87 -38.9157 88 -38.9157 89 -39.3947 90 -39.3947 91 -38.0177 92 -38.0177 93 -39.0144 94 -39.0144 95 -38.2846 96 -38.2848 97 -38.2846 98 -38.2848 99 -38.7802 100 -38.7802 101 -38.7802 102 -38.7802 103 -38.2010 104 -38.2011 105 -38.2010 106 -38.2011 107 -38.4969 108 -38.4968 109 -38.4969 110 -38.4968 111 -38.9333 112 -38.9335 113 -38.9333 114 -38.9335 115 -38.9642 116 -38.9643 117 -38.9642 118 -38.9643 119 -38.6480 120 -38.6480 121 -38.6480 122 -38.6480 123 -38.4202 124 -38.4204 125 -38.4202 126 -38.4204 127 -38.5696 128 -38.5696 129 -38.7340 130 -38.7340 E-fermi : -0.2300 XC(G=0): -8.5380 alpha+bet : -7.7195 Fermi energy: -0.2300430910 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2181 2.00000 2 -28.2181 2.00000 3 -27.8969 2.00000 4 -27.8968 2.00000 5 -27.7873 2.00000 6 -27.7873 2.00000 7 -27.7806 2.00000 8 -27.7806 2.00000 9 -23.5116 2.00000 10 -23.5029 2.00000 11 -23.4464 2.00000 12 -23.4439 2.00000 13 -23.2649 2.00000 14 -23.2575 2.00000 15 -23.1993 2.00000 16 -23.1936 2.00000 17 -20.3271 2.00000 18 -20.3101 2.00000 19 -20.0104 2.00000 20 -19.9844 2.00000 21 -19.9515 2.00000 22 -19.9325 2.00000 23 -19.9212 2.00000 24 -19.9182 2.00000 25 -19.9170 2.00000 26 -19.8975 2.00000 27 -19.8008 2.00000 28 -19.7971 2.00000 29 -19.7823 2.00000 30 -19.7811 2.00000 31 -19.7009 2.00000 32 -19.6981 2.00000 33 -19.6524 2.00000 34 -19.6375 2.00000 35 -19.6254 2.00000 36 -19.5956 2.00000 37 -19.3948 2.00000 38 -19.3706 2.00000 39 -19.3251 2.00000 40 -19.3230 2.00000 41 -19.2732 2.00000 42 -19.2723 2.00000 43 -19.2493 2.00000 44 -19.2475 2.00000 45 -19.2407 2.00000 46 -19.2344 2.00000 47 -19.1936 2.00000 48 -19.1891 2.00000 49 -19.1670 2.00000 50 -19.1356 2.00000 51 -19.1257 2.00000 52 -19.0784 2.00000 53 -19.0660 2.00000 54 -19.0649 2.00000 55 -19.0470 2.00000 56 -19.0150 2.00000 57 -19.0120 2.00000 58 -19.0107 2.00000 59 -18.9585 2.00000 60 -18.9377 2.00000 61 -18.8962 2.00000 62 -18.8761 2.00000 63 -13.5373 2.00000 64 -13.5360 2.00000 65 -13.0674 2.00000 66 -13.0667 2.00000 67 -12.9870 2.00000 68 -12.9849 2.00000 69 -12.8622 2.00000 70 -12.8596 2.00000 71 -11.7312 2.00000 72 -11.7311 2.00000 73 -11.7153 2.00000 74 -11.7135 2.00000 75 -11.6912 2.00000 76 -11.6911 2.00000 77 -11.4308 2.00000 78 -11.4291 2.00000 79 -11.4022 2.00000 80 -11.3972 2.00000 81 -11.3891 2.00000 82 -11.3886 2.00000 83 -11.3681 2.00000 84 -11.3625 2.00000 85 -11.3295 2.00000 86 -11.3252 2.00000 87 -11.2990 2.00000 88 -11.2960 2.00000 89 -11.2766 2.00000 90 -11.2761 2.00000 91 -11.2753 2.00000 92 -11.2726 2.00000 93 -11.2607 2.00000 94 -11.2595 2.00000 95 -9.5927 2.00000 96 -9.4274 2.00000 97 -9.3714 2.00000 98 -9.2721 2.00000 99 -9.2005 2.00000 100 -8.9896 2.00000 101 -8.9837 2.00000 102 -8.8280 2.00000 103 -8.2541 2.00000 104 -8.2029 2.00000 105 -7.9025 2.00000 106 -7.8715 2.00000 107 -7.8595 2.00000 108 -7.8468 2.00000 109 -7.7882 2.00000 110 -7.7638 2.00000 111 -7.7447 2.00000 112 -7.6714 2.00000 113 -7.6583 2.00000 114 -7.6393 2.00000 115 -7.6075 2.00000 116 -7.6010 2.00000 117 -7.5854 2.00000 118 -7.5634 2.00000 119 -7.5169 2.00000 120 -7.5056 2.00000 121 -7.3549 2.00000 122 -7.3513 2.00000 123 -7.2761 2.00000 124 -7.1533 2.00000 125 -7.1392 2.00000 126 -7.1136 2.00000 127 -7.1113 2.00000 128 -7.0279 2.00000 129 -6.9209 2.00000 130 -6.8587 2.00000 131 -6.7451 2.00000 132 -6.7444 2.00000 133 -6.7222 2.00000 134 -6.7080 2.00000 135 -6.6711 2.00000 136 -6.6167 2.00000 137 -6.5556 2.00000 138 -6.5053 2.00000 139 -6.4724 2.00000 140 -6.3915 2.00000 141 -6.3858 2.00000 142 -6.3502 2.00000 143 -6.2549 2.00000 144 -6.2453 2.00000 145 -6.1088 2.00000 146 -6.0891 2.00000 147 -5.9030 2.00000 148 -5.8547 2.00000 149 -5.4984 2.00000 150 -5.4432 2.00000 151 -5.3574 2.00000 152 -5.3465 2.00000 153 -5.3226 2.00000 154 -5.2441 2.00000 155 -5.0815 2.00000 156 -5.0050 2.00000 157 -4.9756 2.00000 158 -4.8143 2.00000 159 -4.7882 2.00000 160 -4.7422 2.00000 161 -4.6690 2.00000 162 -4.5595 2.00000 163 -4.5550 2.00000 164 -4.5313 2.00000 165 -4.4165 2.00000 166 -4.4133 2.00000 167 -4.2382 2.00000 168 -4.2176 2.00000 169 -3.8980 2.00000 170 -3.8030 2.00000 171 -3.7763 2.00000 172 -3.7369 2.00000 173 -3.6644 2.00000 174 -3.6244 2.00000 175 -3.6187 2.00000 176 -3.6129 2.00000 177 -3.6014 2.00000 178 -3.5940 2.00000 179 -3.5225 2.00000 180 -3.5129 2.00000 181 -3.4828 2.00000 182 -3.4384 2.00000 183 -3.3943 2.00000 184 -3.3535 2.00000 185 -3.3487 2.00000 186 -3.3443 2.00000 187 -3.3034 2.00000 188 -3.2527 2.00000 189 -3.2345 2.00000 190 -3.2031 2.00000 191 -3.1449 2.00000 192 -3.1290 2.00000 193 -3.1007 2.00000 194 -3.0930 2.00000 195 -3.0594 2.00000 196 -2.9817 2.00000 197 -2.9697 2.00000 198 -2.9580 2.00000 199 -2.9406 2.00000 200 -2.8895 2.00000 201 -2.8883 2.00000 202 -2.7815 2.00000 203 -2.7371 2.00000 204 -2.7343 2.00000 205 -2.7222 2.00000 206 -2.6986 2.00000 207 -2.6683 2.00000 208 -2.6386 2.00000 209 -2.5443 2.00000 210 -2.5129 2.00000 211 -2.4614 2.00000 212 -2.4147 2.00000 213 -2.4129 2.00000 214 -2.3765 2.00000 215 -2.3287 2.00000 216 -2.2897 2.00000 217 -2.2475 2.00000 218 -2.2329 2.00000 219 -2.1715 2.00000 220 -2.0839 2.00000 221 -2.0566 2.00000 222 -2.0550 2.00000 223 -2.0242 2.00000 224 -1.9229 2.00000 225 -1.9222 2.00000 226 -1.9198 2.00000 227 -1.9023 2.00000 228 -1.8762 2.00000 229 -1.8504 2.00000 230 -1.7184 2.00000 231 -1.7106 2.00000 232 -1.7000 2.00000 233 -1.6853 2.00000 234 -1.6431 2.00000 235 -1.6316 2.00000 236 -1.5800 2.00000 237 -1.4437 2.00000 238 -1.4314 2.00000 239 -1.4231 2.00000 240 -1.4165 2.00000 241 -1.3780 2.00000 242 -1.3768 2.00000 243 -1.3244 2.00000 244 -1.3080 2.00000 245 -1.2716 2.00000 246 -1.2541 2.00000 247 -1.2509 2.00000 248 -1.2272 2.00000 249 -1.2079 2.00000 250 -1.1825 2.00000 251 -1.1678 2.00000 252 -1.1123 2.00000 253 -1.1114 2.00000 254 -1.0840 2.00000 255 -1.0800 2.00000 256 -1.0728 2.00000 257 -1.0630 2.00000 258 -1.0477 2.00000 259 -1.0247 2.00000 260 -1.0247 2.00000 261 -1.0107 2.00000 262 -0.9837 2.00000 263 -0.9815 2.00000 264 -0.9520 2.00000 265 -0.9446 2.00000 266 -0.9358 2.00000 267 -0.9163 2.00000 268 -0.9098 2.00000 269 -0.8888 2.00000 270 -0.8713 2.00000 271 -0.8449 2.00000 272 -0.8354 2.00000 273 -0.8223 2.00000 274 -0.8122 2.00000 275 -0.7156 2.00000 276 -0.6870 2.00000 277 -0.6859 2.00000 278 -0.6787 2.00000 279 -0.5310 2.00000 280 -0.5147 2.00000 281 4.4368 0.00000 282 5.5455 0.00000 283 5.7228 0.00000 284 6.1280 0.00000 285 6.2503 0.00000 286 6.3500 0.00000 287 6.3558 0.00000 288 6.5047 0.00000 289 6.5668 0.00000 290 6.6232 0.00000 291 6.8443 0.00000 292 6.9135 0.00000 293 6.9559 0.00000 294 7.0149 0.00000 295 7.1254 0.00000 296 7.1315 0.00000 297 7.1744 0.00000 298 7.2498 0.00000 299 7.3128 0.00000 300 7.4377 0.00000 301 7.5047 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0.017794 6.69155 0.00000 0.42441 0.000021 0.000000 -0.017794 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2524159299 eV energy without entropy= -689.2524159299 energy(sigma->0) = -689.25241593 d Force = 0.1336690E-01[ 0.553E-02, 0.212E-01] d Energy = 0.1257133E-01 0.796E-03 d Force =-0.4133218E+00[-0.336E+00,-0.491E+00] d Ewald = 0.1393890E+01-0.181E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1550348E-02 (-0.3043458E-01) number of electron 559.9999983 magnetization augmentation part 35.1211027 magnetization free energy = -0.676979530949E+03 energy without entropy= -0.676979530949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4514017E-03 (-0.7394903E-03) number of electron 559.9999983 magnetization augmentation part 35.1211027 magnetization free energy = -0.676979982351E+03 energy without entropy= -0.676979982351E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5027 2 -35.5027 3 -35.1626 4 -35.1626 5 -35.0606 6 -35.0606 7 -35.0606 8 -35.0606 9 -39.1179 10 -39.4945 11 -39.0399 12 -39.0399 13 -38.9979 14 -38.9979 15 -38.9979 16 -38.9979 17 -95.0890 18 -95.0890 19 -95.0890 20 -95.0890 21 -94.8534 22 -94.8534 23 -94.8534 24 -94.8534 25 -93.8810 26 -93.8810 27 -93.5182 28 -93.5182 29 -93.2484 30 -93.2484 31 -93.2484 32 -93.2484 33 -74.4238 34 -74.4238 35 -74.4238 36 -74.4238 37 -74.5419 38 -74.5419 39 -74.5419 40 -74.5419 41 -74.6015 42 -74.6015 43 -74.6015 44 -74.6015 45 -74.7592 46 -74.7592 47 -74.7592 48 -74.7592 49 -74.5509 50 -74.5509 51 -74.5509 52 -74.5509 53 -74.5188 54 -74.5188 55 -74.5188 56 -74.5188 57 -74.6703 58 -74.6703 59 -74.6703 60 -74.6703 61 -74.1717 62 -74.1717 63 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0.00000 303 7.5468 0.00000 304 7.5975 0.00000 305 7.6151 0.00000 306 7.6408 0.00000 307 7.6763 0.00000 308 7.6932 0.00000 309 7.7300 0.00000 310 7.8164 0.00000 311 7.8168 0.00000 312 7.8376 0.00000 313 7.8652 0.00000 314 7.8988 0.00000 315 7.9666 0.00000 316 7.9991 0.00000 317 8.0072 0.00000 318 8.0165 0.00000 319 8.0598 0.00000 320 8.0655 0.00000 321 8.0656 0.00000 322 8.0967 0.00000 323 8.1595 0.00000 324 8.1695 0.00000 325 8.2884 0.00000 326 8.2922 0.00000 327 8.3252 0.00000 328 8.3483 0.00000 329 8.3688 0.00000 330 8.4191 0.00000 331 8.4988 0.00000 332 8.5111 0.00000 333 8.5240 0.00000 334 8.5575 0.00000 335 8.5720 0.00000 336 8.6008 0.00000 337 8.6171 0.00000 338 8.6300 0.00000 339 8.6350 0.00000 340 8.6716 0.00000 341 8.7295 0.00000 342 8.7386 0.00000 343 8.7527 0.00000 344 8.8319 0.00000 345 8.8596 0.00000 346 8.8788 0.00000 347 8.8903 0.00000 348 8.9048 0.00000 349 8.9527 0.00000 350 8.9673 0.00000 351 9.0169 0.00000 352 9.0350 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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-.315E-10 -.317E-10 0.689E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32748 0.00000 3.87868 0.020248 -0.000000 -0.017126 5.49535 0.00000 5.44069 -0.020248 -0.000000 0.017126 2.89298 0.00000 8.79550 0.001556 -0.000000 -0.006166 15.92985 0.00000 0.52387 -0.001556 -0.000000 0.006166 22.81843 4.97177 7.77728 -0.004412 -0.002807 0.009311 15.75501 4.97177 1.30182 0.004412 -0.002807 -0.009311 5.87971 3.12071 1.42196 0.004412 0.002807 -0.009311 12.94312 3.12071 7.89741 -0.004412 0.002807 0.009311 9.41142 0.00000 4.65968 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.47376 4.04624 4.71975 -0.000000 -0.000000 -0.000000 14.34907 4.04624 4.59962 0.000000 -0.000000 -0.000000 19.52695 4.03443 2.14492 0.012187 0.031289 0.017153 19.04648 4.03443 6.93418 -0.012187 0.031289 -0.017153 9.17118 4.05806 7.05432 -0.012187 -0.031289 -0.017153 9.65165 4.05806 2.26505 0.012187 -0.031289 0.017153 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12.13153 0.00000 8.89578 0.001008 -0.000000 0.031171 6.69130 0.00000 0.42359 -0.001008 -0.000000 -0.031171 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2531288607 eV energy without entropy= -689.2531288607 energy(sigma->0) = -689.25312886 d Force = 0.1007734E-02[ 0.780E-03, 0.124E-02] d Energy = 0.7129308E-03 0.295E-03 d Force =-0.7121256E-01[-0.674E-01,-0.751E-01] d Ewald = 0.3372249E+00-0.408E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5724441E-02 (-0.4578525E-01) number of electron 559.9999982 magnetization augmentation part 35.1196522 magnetization free energy = -0.676985255390E+03 energy without entropy= -0.676985255390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7870029E-03 (-0.1053241E-02) number of electron 559.9999982 magnetization augmentation part 35.1191813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1421 1.1421 free energy = -0.676986042393E+03 energy without entropy= -0.676986042393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1337148E-03 (-0.2934014E-04) number of electron 559.9999982 magnetization augmentation part 35.1191813 magnetization free energy = -0.676985908678E+03 energy without entropy= -0.676985908678E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5044 2 -35.5044 3 -35.1635 4 -35.1635 5 -35.0636 6 -35.0636 7 -35.0636 8 -35.0636 9 -39.1140 10 -39.4853 11 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to vdW energy: 2920818 Edisp (eV): -12.27380 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.44276 1131.44276 1131.44276 Ewald -5155.00501 -8079.96381 -7382.88214 -0.00000 0.00000 396.20515 Hartree 5991.89675 4032.15040 4329.82851 -0.00007 -0.00003 336.74981 E(xc) -2508.25999 -2513.42743 -2510.61835 0.00033 0.00003 0.83500 Local -9084.53117 -4405.50930 -5243.37434 0.00322 -0.00001 -742.61825 n-local -684.13798 -692.97326 -687.07643 0.00368 -0.00385 -2.67022 augment 156.59963 169.29851 158.11823 0.00144 0.00002 1.59633 Kinetic 10166.68822 10374.14817 10217.23997 0.06884 0.00058 10.04883 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.48192 -14.41318 -13.95526 -0.00000 0.00000 0.42175 ------------------------------------------------------------------------------------- Total 1.21131 0.75287 -1.27705 0.00000 0.00000 0.56840 in kB 1.27167 0.79039 -1.34068 0.00000 0.00000 0.59672 external pressure = 0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1526.13 direct lattice vectors reciprocal lattice vectors 19.753606517 0.000000000 -0.242223134 0.050684051 -0.061797268 0.004924426 9.876803258 8.090972616 -0.121111567 0.000000000 0.123594535 0.000000000 -0.928853994 0.000000000 9.560115743 0.001284174 0.000000000 0.104726013 length of vectors 19.755091558 12.768310323 9.605133146 0.080075123 0.123594535 0.104733887 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.130E+03 -.102E-04 0.608E+02 0.130E+03 0.587E-11 -.611E+02 0.815E+00 0.136E-19 0.302E+00 0.787E-02 0.993E-06 -.172E-01 0.130E+03 0.102E-04 -.608E+02 -.130E+03 -.275E-11 0.611E+02 -.815E+00 -.136E-19 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0.049029 3.69028 2.03552 3.09492 -0.006151 -0.049382 0.000897 15.13447 2.03552 6.22297 0.006151 -0.049382 -0.000897 25.01127 6.05546 6.10186 0.006151 0.049382 -0.000897 13.56709 6.05546 2.97381 -0.006151 0.049382 0.000897 22.47929 3.20517 2.48307 -0.003486 0.002802 -0.001977 16.09907 3.20517 6.59260 0.003486 0.002802 0.001977 6.22227 4.88581 6.71371 0.003486 -0.002802 0.001977 12.60248 4.88581 2.60418 -0.003486 -0.002802 -0.001977 13.09468 0.00000 7.61198 0.057628 0.000000 0.008388 5.73007 0.00000 1.70592 -0.057628 0.000000 -0.008388 12.13320 0.00000 8.89532 -0.001181 0.000000 0.032639 6.69156 0.00000 0.42258 0.001181 0.000000 -0.032639 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2597123699 eV energy without entropy= -689.2597123699 energy(sigma->0) = -689.25971237 d Force = 0.6853682E-02[ 0.598E-02, 0.772E-02] d Energy = 0.6583509E-02 0.270E-03 d Force =-0.1854857E+01[-0.185E+01,-0.186E+01] d Ewald =-0.1497481E+01-0.357E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006584 1 .order -0.006744 -0.007626 -0.005861 (g-gl).g = 0.400E-01 g.g = 0.431E-01 gl.gl = 0.890E-01 g(Force) = 0.414E-01 g(Stress)= 0.176E-02 ortho = 0.701E-02 gamma = 0.44899 trial = 0.16477 opt step = 0.65906 (harmonic = 0.71197) maximal distance =0.01863835 next E = -689.269606 (d E = -0.01648) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2179701E-03 (-0.4111248E+00) number of electron 559.9999978 magnetization augmentation part 35.1125722 magnetization free energy = -0.676985824423E+03 energy without entropy= -0.676985824423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7696372E-02 (-0.9640249E-02) number of electron 559.9999978 magnetization augmentation part 35.1113044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 1.1168 free energy = -0.676993520796E+03 energy without entropy= -0.676993520796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.9955086E-03 (-0.2740525E-03) number of electron 559.9999978 magnetization augmentation part 35.1113044 magnetization free energy = -0.676992525287E+03 energy without entropy= -0.676992525287E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5035 2 -35.5035 3 -35.1694 4 -35.1694 5 -35.0671 6 -35.0671 7 -35.0671 8 -35.0671 9 -39.0889 10 -39.4781 11 -39.0321 12 -39.0321 13 -38.9990 14 -38.9990 15 -38.9990 16 -38.9990 17 -95.0813 18 -95.0813 19 -95.0813 20 -95.0813 21 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6.22131 0.004631 -0.040158 -0.006456 25.02067 6.05275 6.09727 0.004631 0.040158 -0.006456 13.57246 6.05275 2.96811 -0.004631 0.040158 0.006456 22.48737 3.20433 2.47518 0.108278 -0.023833 0.056737 16.10576 3.20433 6.59019 -0.108278 -0.023833 -0.056737 6.22445 4.88210 6.71424 -0.108278 0.023833 -0.056737 12.60607 4.88210 2.59922 0.108278 0.023833 0.056737 13.10162 0.00000 7.61100 -0.040922 -0.000000 0.030304 5.72890 0.00000 1.70246 0.040922 -0.000000 -0.030304 12.13819 0.00000 8.89393 -0.009321 -0.000000 0.036413 6.69232 0.00000 0.41954 0.009321 -0.000000 -0.036413 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2682943384 eV energy without entropy= -689.2682943384 energy(sigma->0) = -689.26829434 d Force = 0.8637976E-02[-0.676E-03, 0.180E-01] d Energy = 0.8581969E-02 0.560E-04 d Force =-0.5548538E+01[-0.553E+01,-0.556E+01] d Ewald =-0.4465745E+01-0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.2905521E-02 (-0.3536733E-01) number of electron 559.9999978 magnetization augmentation part 35.1134904 magnetization free energy = -0.676996426317E+03 energy without entropy= -0.676996426317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4724019E-03 (-0.6843550E-03) number of electron 559.9999978 magnetization augmentation part 35.1134904 magnetization free energy = -0.676996898719E+03 energy without entropy= -0.676996898719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5023 2 -35.5023 3 -35.1741 4 -35.1741 5 -35.0685 6 -35.0685 7 -35.0685 8 -35.0685 9 -39.0734 10 -39.4773 11 -39.0277 12 -39.0277 13 -39.0006 14 -39.0006 15 -39.0006 16 -39.0006 17 -95.0759 18 -95.0759 19 -95.0759 20 -95.0759 21 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-0.008578 25.02383 6.05207 6.09585 0.006785 0.020493 -0.008578 13.57422 6.05207 2.96648 -0.006785 0.020493 0.008578 22.49051 3.20397 2.47313 0.106145 -0.022806 0.054444 16.10755 3.20397 6.58920 -0.106145 -0.022806 -0.054444 6.22477 4.88110 6.71407 -0.106145 0.022806 -0.054444 12.60774 4.88110 2.59800 0.106145 0.022806 0.054444 13.10367 0.00000 7.61072 -0.052491 0.000000 0.031994 5.72884 0.00000 1.70136 0.052491 0.000000 -0.031994 12.13979 0.00000 8.89354 -0.010510 0.000000 0.022092 6.69272 0.00000 0.41854 0.010510 0.000000 -0.022092 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2736296758 eV energy without entropy= -689.2736296758 energy(sigma->0) = -689.27362968 d Force = 0.5303050E-02[ 0.516E-02, 0.544E-02] d Energy = 0.5335337E-02-0.323E-04 d Force =-0.2004713E+01[-0.200E+01,-0.201E+01] d Ewald =-0.1615907E+01-0.389E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005335 1 .order -0.005443 -0.005627 -0.005259 (g-gl).g = 0.763E-01 g.g = 0.728E-01 gl.gl = 0.431E-01 g(Force) = 0.725E-01 g(Stress)= 0.358E-03 ortho =-0.224E-03 gamma = 1.76974 trial = 0.07770 opt step = 0.31079 (harmonic = 1.18758) maximal distance =0.01633588 next E = -689.311295 (d E = -0.04300) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6817661E-02 (-0.3257158E+00) number of electron 559.9999977 magnetization augmentation part 35.1130409 magnetization free energy = -0.677003243978E+03 energy without entropy= -0.677003243978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5057373E-02 (-0.6550636E-02) number of electron 559.9999977 magnetization augmentation part 35.1118787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0587 1.0587 free energy = -0.677008301351E+03 energy without entropy= -0.677008301351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.7710633E-03 (-0.1400915E-03) number of electron 559.9999977 magnetization augmentation part 35.1118787 magnetization free energy = -0.677007530288E+03 energy without entropy= -0.677007530288E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5060 2 -35.5060 3 -35.1775 4 -35.1775 5 -35.0663 6 -35.0663 7 -35.0663 8 -35.0663 9 -39.0632 10 -39.4800 11 -39.0268 12 -39.0268 13 -39.0034 14 -39.0034 15 -39.0034 16 -39.0034 17 -95.0752 18 -95.0752 19 -95.0752 20 -95.0752 21 -94.8619 22 -94.8619 23 -94.8619 24 -94.8619 25 -93.9020 26 -93.9020 27 -93.5264 28 -93.5264 29 -93.2512 30 -93.2512 31 -93.2512 32 -93.2512 33 -74.4176 34 -74.4176 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117 -38.9027 118 -38.9026 119 -38.6241 120 -38.6241 121 -38.6241 122 -38.6241 123 -38.3665 124 -38.3667 125 -38.3665 126 -38.3667 127 -38.5211 128 -38.5211 129 -38.7174 130 -38.7174 E-fermi : -0.2330 XC(G=0): -8.5382 alpha+bet : -7.7196 Fermi energy: -0.2329759775 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2227 2.00000 2 -28.2227 2.00000 3 -27.9098 2.00000 4 -27.9097 2.00000 5 -27.7950 2.00000 6 -27.7950 2.00000 7 -27.7883 2.00000 8 -27.7882 2.00000 9 -23.5429 2.00000 10 -23.5346 2.00000 11 -23.4785 2.00000 12 -23.4761 2.00000 13 -23.2627 2.00000 14 -23.2553 2.00000 15 -23.1976 2.00000 16 -23.1919 2.00000 17 -20.3011 2.00000 18 -20.2835 2.00000 19 -19.9759 2.00000 20 -19.9502 2.00000 21 -19.9188 2.00000 22 -19.9029 2.00000 23 -19.8928 2.00000 24 -19.8800 2.00000 25 -19.8780 2.00000 26 -19.8696 2.00000 27 -19.7613 2.00000 28 -19.7589 2.00000 29 -19.7381 2.00000 30 -19.7379 2.00000 31 -19.6621 2.00000 32 -19.6589 2.00000 33 -19.6511 2.00000 34 -19.6319 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-0.018426 0.044125 16.11291 3.20288 6.58621 -0.094262 -0.018426 -0.044125 6.22574 4.87808 6.71358 -0.094262 0.018426 -0.044125 12.61275 4.87808 2.59434 0.094262 0.018426 0.044125 13.10980 0.00000 7.60988 -0.085049 0.000000 0.035364 5.72868 0.00000 1.69804 0.085049 0.000000 -0.035364 12.14459 0.00000 8.89238 -0.013834 0.000000 -0.027757 6.69389 0.00000 0.41554 0.013834 0.000000 0.027757 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2871276994 eV energy without entropy= -689.2871276994 energy(sigma->0) = -689.28712770 d Force = 0.1343485E-01[ 0.114E-01, 0.155E-01] d Energy = 0.1349802E-01-0.632E-04 d Force =-0.5945226E+01[-0.589E+01,-0.600E+01] d Ewald =-0.4775617E+01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1061420E-01 (-0.1294152E+01) number of electron 559.9999982 magnetization augmentation part 35.1133568 magnetization free energy = -0.676997687156E+03 energy without entropy= -0.676997687156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2065749E-01 (-0.2635589E-01) number of electron 559.9999982 magnetization augmentation part 35.1109440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 1.0259 free energy = -0.677018344644E+03 energy without entropy= -0.677018344644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2504621E-02 (-0.6024786E-03) number of electron 559.9999982 magnetization augmentation part 35.1134568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 1.0006 1.9487 free energy = -0.677015840023E+03 energy without entropy= -0.677015840023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5004218E-03 (-0.5293189E-03) number of electron 559.9999982 magnetization augmentation part 35.1134568 magnetization free energy = -0.677015339601E+03 energy without entropy= -0.677015339601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5196 2 -35.5196 3 -35.1837 4 -35.1837 5 -35.0561 6 -35.0561 7 -35.0561 8 -35.0561 9 -39.0459 10 -39.4886 11 -39.0254 12 -39.0254 13 -39.0119 14 -39.0119 15 -39.0119 16 -39.0119 17 -95.0714 18 -95.0714 19 -95.0714 20 -95.0714 21 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0.00000 5.67549 -0.025308 0.000000 -0.003718 16.69913 0.00000 3.62412 0.025308 0.000000 0.003718 23.28341 6.27474 0.99302 0.004427 0.012269 -0.011487 15.35898 6.27474 8.04188 -0.004427 0.012269 0.011487 5.46301 1.79802 8.17424 -0.004427 -0.012269 0.011487 13.38744 1.79802 1.12537 0.004427 -0.012269 -0.011487 20.31235 3.82486 8.50132 -0.001571 -0.043981 -0.019906 18.33004 3.82486 0.53358 0.001571 -0.043981 0.019906 8.43407 4.24790 0.66593 0.001571 0.043981 0.019906 10.41638 4.24790 8.63368 -0.001571 0.043981 -0.019906 20.83299 4.22621 3.75569 -0.062332 -0.148388 -0.199377 17.80939 4.22621 5.27921 0.062332 -0.148388 0.199377 7.91342 3.84655 5.41156 0.062332 0.148388 0.199377 10.93702 3.84655 3.88805 -0.062332 0.148388 -0.199377 20.63993 5.10375 5.99710 -0.106745 -0.019799 0.248685 18.00246 5.10375 3.03780 0.106745 -0.019799 -0.248685 8.10649 2.96901 3.17016 0.106745 0.019799 -0.248685 10.74396 2.96901 6.12945 -0.106745 0.019799 0.248685 20.77023 6.63683 4.09566 0.033227 -0.003927 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-0.129193 0.033887 -0.050354 0.77984 0.00000 2.05130 0.036197 0.000000 -0.162716 18.07060 0.00000 7.24831 -0.036197 0.000000 0.162716 9.91847 0.00000 6.61500 0.041081 0.000000 0.081375 8.93198 0.00000 2.68461 -0.041081 0.000000 -0.081375 3.59400 2.77374 6.10717 0.027427 -0.122562 0.094589 15.25644 2.77374 3.19244 -0.027427 -0.122562 -0.094589 25.15241 5.29902 3.06009 -0.027427 0.122562 -0.094589 13.48997 5.29902 5.97481 0.027427 0.122562 0.094589 20.27637 5.85496 1.43825 0.008686 0.022650 -0.011797 18.36601 5.85496 7.59665 -0.008686 0.022650 0.011797 8.47005 2.21780 7.72900 -0.008686 -0.022650 0.011797 10.38040 2.21780 1.57061 0.008686 -0.022650 -0.011797 19.57635 2.16727 6.12290 0.089668 -0.134430 0.076749 19.06603 2.16727 2.91199 -0.089668 -0.134430 -0.076749 9.17006 5.90549 3.04435 -0.089668 0.134430 -0.076749 9.68038 5.90549 6.25526 0.089668 0.134430 0.076749 3.57661 3.00657 3.18881 -0.050838 -0.146421 -0.056933 15.27384 3.00657 6.11080 0.050838 -0.146421 0.056933 25.16980 5.06619 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25.05228 6.04595 6.08304 0.031288 -0.170377 -0.026473 13.59011 6.04595 2.95186 -0.031288 -0.170377 0.026473 22.51874 3.20070 2.45466 0.071986 -0.009484 0.023888 16.12364 3.20070 6.58024 -0.071986 -0.009484 -0.023888 6.22768 4.87206 6.71259 -0.071986 0.009484 -0.023888 12.62277 4.87206 2.58702 0.071986 0.009484 0.023888 13.12208 0.00000 7.60821 -0.152696 0.000000 0.043351 5.72837 0.00000 1.69140 0.152696 0.000000 -0.043351 12.15420 0.00000 8.89006 -0.019019 0.000000 -0.126392 6.69625 0.00000 0.40955 0.019019 0.000000 0.126392 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3005756422 eV energy without entropy= -689.3005756422 energy(sigma->0) = -689.30057564 d Force = 0.1092081E-01[-0.910E-03, 0.228E-01] d Energy = 0.1344794E-01-0.253E-02 d Force =-0.1157374E+02[-0.114E+02,-0.118E+02] d Ewald =-0.9223429E+01-0.235E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8624564E-02 (-0.1979318E+00) number of electron 559.9999987 magnetization augmentation part 35.1187157 magnetization free energy = -0.677024464587E+03 energy without entropy= -0.677024464587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3600858E-02 (-0.4590679E-02) number of electron 559.9999987 magnetization augmentation part 35.1182032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0383 1.0383 free energy = -0.677028065445E+03 energy without entropy= -0.677028065445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5171590E-03 (-0.1026295E-03) number of electron 559.9999987 magnetization augmentation part 35.1182032 magnetization free energy = -0.677027548286E+03 energy without entropy= -0.677027548286E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5264 2 -35.5264 3 -35.1836 4 -35.1836 5 -35.0544 6 -35.0544 7 -35.0544 8 -35.0544 9 -39.0536 10 -39.4762 11 -39.0308 12 -39.0308 13 -39.0106 14 -39.0106 15 -39.0106 16 -39.0106 17 -95.0788 18 -95.0788 19 -95.0788 20 -95.0788 21 -94.8577 22 -94.8577 23 -94.8577 24 -94.8577 25 -93.9092 26 -93.9092 27 -93.5169 28 -93.5169 29 -93.2460 30 -93.2460 31 -93.2460 32 -93.2460 33 -74.4226 34 -74.4226 35 -74.4226 36 -74.4226 37 -74.5575 38 -74.5575 39 -74.5575 40 -74.5575 41 -74.5854 42 -74.5854 43 -74.5854 44 -74.5854 45 -74.7644 46 -74.7645 47 -74.7644 48 -74.7645 49 -74.6159 50 -74.6159 51 -74.6159 52 -74.6159 53 -74.4838 54 -74.4838 55 -74.4838 56 -74.4838 57 -74.6665 58 -74.6665 59 -74.6665 60 -74.6665 61 -74.1591 62 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0.178E-14 -.202E-10 0.192E-10 0.459E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.35929 0.00000 3.86521 0.011857 0.000000 -0.017294 5.49467 0.00000 5.43152 -0.011857 -0.000000 0.017294 2.88194 0.00000 8.79036 0.002218 0.000000 -0.001988 15.97202 0.00000 0.50637 -0.002218 -0.000000 0.001988 22.87069 4.95739 7.74432 -0.015264 -0.010835 0.004921 15.78094 4.95739 1.28365 0.015264 -0.010835 -0.004921 5.88211 3.11230 1.41803 0.015264 0.010835 -0.004921 12.97186 3.11230 7.87870 -0.015264 0.010835 0.004921 9.42698 0.00000 4.64837 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47757 4.03484 4.71556 -0.000000 0.000000 0.000000 14.37640 4.03484 4.58118 -0.000000 0.000000 0.000000 19.57604 4.03155 2.12276 0.007675 -0.000812 0.007851 19.07559 4.03155 6.90521 -0.007675 -0.000812 -0.007851 9.17676 4.03814 7.03959 -0.007675 0.000812 -0.007851 9.67721 4.03814 2.25714 0.007675 0.000812 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20.28425 5.85362 1.43611 0.016945 0.045249 0.022425 18.36738 5.85362 7.59186 -0.016945 0.045249 -0.022425 8.46855 2.21607 7.72625 -0.016945 -0.045249 -0.022425 10.38542 2.21607 1.57049 0.016945 -0.045249 0.022425 19.58188 2.16524 6.12118 0.053461 -0.075364 0.054116 19.06975 2.16524 2.90679 -0.053461 -0.075364 -0.054116 9.17092 5.90444 3.04117 -0.053461 0.075364 -0.054116 9.68305 5.90444 6.25556 0.053461 0.075364 0.054116 3.57658 3.00516 3.18714 -0.011944 -0.103085 -0.029575 15.27739 3.00516 6.10960 0.011944 -0.103085 0.029575 25.17622 5.06453 5.97522 0.011944 0.103085 0.029575 13.47541 5.06453 3.05276 -0.011944 0.103085 -0.029575 12.17534 0.00000 7.90577 0.129409 -0.000000 0.076486 6.67862 0.00000 1.39097 -0.129409 0.000000 -0.076486 1.76846 0.00000 2.01266 0.028828 0.000000 -0.009719 17.08550 0.00000 7.28407 -0.028828 0.000000 0.009719 0.59702 0.00000 3.00514 -0.080911 -0.000000 -0.002734 18.25695 0.00000 6.29159 0.080911 0.000000 0.002734 10.83803 0.00000 7.01864 -0.015635 0.000000 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0.003331 -0.021464 20.38302 1.88724 5.63050 -0.085804 0.047106 0.034761 18.26861 1.88724 3.39747 0.085804 0.047106 -0.034761 8.36978 6.18245 3.53185 0.085804 -0.047106 -0.034761 10.48419 6.18245 5.76488 -0.085804 -0.047106 0.034761 19.53311 1.57559 6.90539 0.129520 0.097997 -0.051142 19.11853 1.57559 2.12258 -0.129520 0.097997 0.051142 9.21969 6.49410 2.25696 -0.129520 -0.097997 0.051142 9.63427 6.49410 7.03978 0.129520 -0.097997 -0.051142 3.69439 2.02645 3.08278 -0.029825 0.131107 0.020205 15.15957 2.02645 6.21396 0.029825 0.131107 -0.020205 25.05841 6.04324 6.07958 0.029825 -0.131107 -0.020205 13.59323 6.04324 2.94840 -0.029825 -0.131107 0.020205 22.52525 3.19980 2.45003 0.034867 -0.002638 0.002526 16.12638 3.19980 6.57794 -0.034867 -0.002638 -0.002526 6.22754 4.86988 6.71232 -0.034867 0.002638 -0.002526 12.62642 4.86988 2.58441 0.034867 0.002638 0.002526 13.12490 0.00000 7.60804 -0.100150 0.000000 0.029741 5.72907 0.00000 1.68869 0.100150 -0.000000 -0.029741 12.15696 0.00000 8.88862 -0.015290 0.000000 -0.102916 6.69701 0.00000 0.40812 0.015290 0.000000 0.102916 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3151905298 eV energy without entropy= -689.3151905298 energy(sigma->0) = -689.31519053 d Force = 0.1361584E-01[ 0.117E-01, 0.155E-01] d Energy = 0.1461489E-01-0.999E-03 d Force =-0.1879844E+01[-0.186E+01,-0.190E+01] d Ewald =-0.1198814E+01-0.681E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014615 1 .order -0.014163 -0.015745 -0.012581 (g-gl).g = 0.872E-01 g.g = 0.114E+00 gl.gl = 0.728E-01 g(Force) = 0.113E+00 g(Stress)= 0.753E-03 ortho =-0.127E-02 gamma = 1.19759 trial = 0.14012 opt step = 0.56050 (harmonic = 0.69733) maximal distance =0.03869983 next E = -689.339752 (d E = -0.03918) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2113548E-01 (-0.1751675E+01) number of electron 559.9999996 magnetization augmentation part 35.1314863 magnetization free energy = -0.677006929967E+03 energy without entropy= -0.677006929967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2947251E-01 (-0.3832535E-01) number of electron 559.9999997 magnetization augmentation part 35.1323262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 1.0566 free energy = -0.677036402482E+03 energy without entropy= -0.677036402482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4315569E-02 (-0.9299875E-03) number of electron 559.9999996 magnetization augmentation part 35.1293453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 1.0412 2.0267 free energy = -0.677032086913E+03 energy without entropy= -0.677032086913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1172581E-02 (-0.6963567E-03) number of electron 559.9999996 magnetization augmentation part 35.1297279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.2975 1.0497 1.0497 free energy = -0.677030914332E+03 energy without entropy= -0.677030914332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1006974E-03 (-0.1366127E-03) number of electron 559.9999996 magnetization augmentation part 35.1297279 magnetization free energy = -0.677030813635E+03 energy without entropy= -0.677030813635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5635 2 -35.5635 3 -35.1722 4 -35.1722 5 -35.0558 6 -35.0558 7 -35.0558 8 -35.0558 9 -39.1115 10 -39.3887 11 -39.0712 12 -39.0712 13 -39.0015 14 -39.0015 15 -39.0015 16 -39.0015 17 -95.1162 18 -95.1162 19 -95.1162 20 -95.1162 21 -94.8329 22 -94.8329 23 -94.8329 24 -94.8329 25 -93.8914 26 -93.8914 27 -93.4855 28 -93.4855 29 -93.2439 30 -93.2439 31 -93.2439 32 -93.2439 33 -74.4144 34 -74.4144 35 -74.4144 36 -74.4144 37 -74.5362 38 -74.5362 39 -74.5362 40 -74.5362 41 -74.5671 42 -74.5671 43 -74.5671 44 -74.5671 45 -74.8645 46 -74.8645 47 -74.8645 48 -74.8645 49 -74.5638 50 -74.5638 51 -74.5638 52 -74.5638 53 -74.4615 54 -74.4615 55 -74.4615 56 -74.4615 57 -74.7241 58 -74.7241 59 -74.7241 60 -74.7241 61 -74.1524 62 -74.1524 63 -74.1524 64 -74.1524 65 -75.4296 66 -75.4296 67 -74.8997 68 -74.8997 69 -75.1441 70 -75.1441 71 -75.1441 72 -75.1441 73 -74.8540 74 -74.8541 75 -74.8540 76 -74.8541 77 -75.2606 78 -75.2606 79 -75.2606 80 -75.2606 81 -75.0922 82 -75.0922 83 -75.0922 84 -75.0922 85 -75.0443 86 -75.0443 87 -38.8394 88 -38.8394 89 -39.2644 90 -39.2644 91 -38.0392 92 -38.0392 93 -39.0052 94 -39.0052 95 -38.2528 96 -38.2529 97 -38.2528 98 -38.2529 99 -38.7429 100 -38.7429 101 -38.7429 102 -38.7429 103 -38.2836 104 -38.2836 105 -38.2836 106 -38.2836 107 -38.4870 108 -38.4871 109 -38.4870 110 -38.4871 111 -38.9447 112 -38.9446 113 -38.9447 114 -38.9446 115 -38.9353 116 -38.9352 117 -38.9353 118 -38.9352 119 -38.6293 120 -38.6293 121 -38.6293 122 -38.6293 123 -38.4207 124 -38.4209 125 -38.4207 126 -38.4209 127 -38.5747 128 -38.5747 129 -38.7117 130 -38.7117 E-fermi : -0.2570 XC(G=0): -8.5370 alpha+bet : -7.7194 Fermi energy: -0.2570424247 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2792 2.00000 2 -28.2792 2.00000 3 -27.9041 2.00000 4 -27.9041 2.00000 5 -27.7846 2.00000 6 -27.7845 2.00000 7 -27.7777 2.00000 8 -27.7776 2.00000 9 -23.5523 2.00000 10 -23.5430 2.00000 11 -23.4893 2.00000 12 -23.4863 2.00000 13 -23.2546 2.00000 14 -23.2475 2.00000 15 -23.1898 2.00000 16 -23.1844 2.00000 17 -20.2272 2.00000 18 -20.2056 2.00000 19 -20.0007 2.00000 20 -19.9738 2.00000 21 -19.9507 2.00000 22 -19.9242 2.00000 23 -19.9014 2.00000 24 -19.9003 2.00000 25 -19.8907 2.00000 26 -19.8707 2.00000 27 -19.7835 2.00000 28 -19.7809 2.00000 29 -19.7608 2.00000 30 -19.7606 2.00000 31 -19.6844 2.00000 32 -19.6816 2.00000 33 -19.6814 2.00000 34 -19.6692 2.00000 35 -19.6629 2.00000 36 -19.6484 2.00000 37 -19.4224 2.00000 38 -19.3914 2.00000 39 -19.3605 2.00000 40 -19.3567 2.00000 41 -19.3090 2.00000 42 -19.3034 2.00000 43 -19.2924 2.00000 44 -19.2790 2.00000 45 -19.2523 2.00000 46 -19.2291 2.00000 47 -19.2253 2.00000 48 -19.2175 2.00000 49 -19.1987 2.00000 50 -19.1882 2.00000 51 -19.1143 2.00000 52 -19.0622 2.00000 53 -19.0487 2.00000 54 -19.0483 2.00000 55 -19.0241 2.00000 56 -18.9918 2.00000 57 -18.9892 2.00000 58 -18.9892 2.00000 59 -18.9576 2.00000 60 -18.9398 2.00000 61 -18.8959 2.00000 62 -18.8744 2.00000 63 -13.5515 2.00000 64 -13.5502 2.00000 65 -13.0454 2.00000 66 -13.0440 2.00000 67 -12.9805 2.00000 68 -12.9788 2.00000 69 -12.8580 2.00000 70 -12.8549 2.00000 71 -11.7887 2.00000 72 -11.7886 2.00000 73 -11.7756 2.00000 74 -11.7740 2.00000 75 -11.7498 2.00000 76 -11.7497 2.00000 77 -11.4363 2.00000 78 -11.4345 2.00000 79 -11.4062 2.00000 80 -11.4019 2.00000 81 -11.3940 2.00000 82 -11.3930 2.00000 83 -11.3669 2.00000 84 -11.3605 2.00000 85 -11.3272 2.00000 86 -11.3225 2.00000 87 -11.2965 2.00000 88 -11.2931 2.00000 89 -11.2737 2.00000 90 -11.2726 2.00000 91 -11.2713 2.00000 92 -11.2703 2.00000 93 -11.2568 2.00000 94 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-6.2289 2.00000 145 -6.0852 2.00000 146 -6.0692 2.00000 147 -5.8808 2.00000 148 -5.8343 2.00000 149 -5.4863 2.00000 150 -5.4295 2.00000 151 -5.3409 2.00000 152 -5.3408 2.00000 153 -5.2512 2.00000 154 -5.1723 2.00000 155 -5.0654 2.00000 156 -4.9819 2.00000 157 -4.9592 2.00000 158 -4.8036 2.00000 159 -4.7703 2.00000 160 -4.7100 2.00000 161 -4.6472 2.00000 162 -4.5813 2.00000 163 -4.5351 2.00000 164 -4.5315 2.00000 165 -4.4808 2.00000 166 -4.4458 2.00000 167 -4.2974 2.00000 168 -4.2824 2.00000 169 -3.9250 2.00000 170 -3.8366 2.00000 171 -3.7948 2.00000 172 -3.7645 2.00000 173 -3.6833 2.00000 174 -3.6439 2.00000 175 -3.6384 2.00000 176 -3.6151 2.00000 177 -3.6080 2.00000 178 -3.5931 2.00000 179 -3.5415 2.00000 180 -3.5160 2.00000 181 -3.4577 2.00000 182 -3.4314 2.00000 183 -3.3941 2.00000 184 -3.3778 2.00000 185 -3.3536 2.00000 186 -3.3226 2.00000 187 -3.3217 2.00000 188 -3.2864 2.00000 189 -3.2443 2.00000 190 -3.2227 2.00000 191 -3.1496 2.00000 192 -3.1365 2.00000 193 -3.1056 2.00000 194 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-0.018792 0.064087 12.63737 4.86336 2.57659 -0.084885 -0.018792 -0.064087 13.13334 0.00000 7.60755 0.067010 -0.000000 -0.013805 5.73118 0.00000 1.68056 -0.067010 -0.000000 0.013805 12.16524 0.00000 8.88427 -0.004231 -0.000000 -0.035487 6.69928 0.00000 0.40383 0.004231 -0.000000 0.035487 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3256064748 eV energy without entropy= -689.3256064748 energy(sigma->0) = -689.32560647 d Force = 0.9626616E-02[-0.159E-01, 0.351E-01] d Energy = 0.1041594E-01-0.789E-03 d Force =-0.5408677E+01[-0.522E+01,-0.560E+01] d Ewald =-0.3335780E+01-0.207E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2126333E-02 (-0.1206473E+00) number of electron 559.9999995 magnetization augmentation part 35.1267648 magnetization free energy = -0.677033040665E+03 energy without entropy= -0.677033040665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1965266E-02 (-0.2635160E-02) number of electron 559.9999995 magnetization augmentation part 35.1271238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 1.0618 free energy = -0.677035005931E+03 energy without entropy= -0.677035005931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.3079800E-03 (-0.5958377E-04) number of electron 559.9999995 magnetization augmentation part 35.1271238 magnetization free energy = -0.677034697951E+03 energy without entropy= -0.677034697951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2920768 Edisp (eV): -12.29293 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.41207 1131.41207 1131.41207 Ewald -5167.68590 -8116.24586 -7310.13186 0.00000 -0.00000 428.37267 Hartree 5999.68537 4015.90889 4361.39642 -0.00002 0.00001 346.88832 E(xc) -2508.65386 -2513.58591 -2510.55221 0.00034 0.00004 0.95235 Local -9084.90063 -4357.00686 -5338.75380 0.00315 -0.00004 -778.49059 n-local -684.35146 -693.15931 -686.68918 0.00403 -0.00390 -2.37570 augment 156.94733 169.56074 157.67092 0.00074 0.00013 1.14477 Kinetic 10172.65911 10378.01137 10210.08673 0.06809 0.00032 3.01058 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.62477 -14.65143 -13.91365 -0.00000 0.00000 0.44325 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-0.002226 19.56385 1.57761 6.90343 0.142072 0.003126 0.074407 19.10827 1.57761 2.10921 -0.142072 0.003126 -0.074407 9.20309 6.48528 2.24807 -0.142072 -0.003126 -0.074407 9.65867 6.48528 7.04229 0.142072 -0.003126 0.074407 3.69495 2.02565 3.07959 -0.026724 0.032831 0.004969 15.16681 2.02565 6.21078 0.026724 0.032831 -0.004969 25.07199 6.03724 6.07191 0.026724 -0.032831 -0.004969 13.60013 6.03724 2.94073 -0.026724 -0.032831 0.004969 22.53969 3.19782 2.43977 -0.054537 0.012814 -0.048757 16.13243 3.19782 6.57287 0.054537 0.012814 0.048757 6.22725 4.86507 6.71173 0.054537 -0.012814 0.048757 12.63450 4.86507 2.57863 -0.054537 -0.012814 -0.048757 13.13113 0.00000 7.60768 0.024561 -0.000000 -0.002515 5.73063 0.00000 1.68269 -0.024561 -0.000000 0.002515 12.16307 0.00000 8.88541 -0.006159 -0.000000 -0.053347 6.69869 0.00000 0.40495 0.006159 -0.000000 0.053347 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3276290295 eV energy without entropy= -689.3276290295 energy(sigma->0) = -689.32762903 d Force = 0.2657033E-02[ 0.115E-02, 0.416E-02] d Energy = 0.2022555E-02 0.634E-03 d Force = 0.1368227E+01[ 0.138E+01, 0.135E+01] d Ewald = 0.8278604E+00 0.540E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8004521E-02 (-0.3269420E+00) number of electron 559.9999999 magnetization augmentation part 35.1318945 magnetization free energy = -0.677043010452E+03 energy without entropy= -0.677043010452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5394416E-02 (-0.7017176E-02) number of electron 559.9999999 magnetization augmentation part 35.1276045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 1.0459 free energy = -0.677048404869E+03 energy without entropy= -0.677048404869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.7640809E-03 (-0.1666955E-03) number of electron 559.9999999 magnetization augmentation part 35.1276045 magnetization free energy = -0.677047640788E+03 energy without entropy= -0.677047640788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5630 2 -35.5630 3 -35.1727 4 -35.1727 5 -35.0582 6 -35.0582 7 -35.0582 8 -35.0582 9 -39.1009 10 -39.3902 11 -39.0691 12 -39.0691 13 -39.0079 14 -39.0079 15 -39.0079 16 -39.0079 17 -95.1173 18 -95.1173 19 -95.1173 20 -95.1173 21 -94.8372 22 -94.8372 23 -94.8372 24 -94.8372 25 -93.8936 26 -93.8936 27 -93.4893 28 -93.4893 29 -93.2413 30 -93.2413 31 -93.2413 32 -93.2413 33 -74.4071 34 -74.4071 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-.138E+02 0.265E-05 0.805E+02 0.142E+02 0.129E-12 -.888E+02 -.417E+00 0.000E+00 0.816E+01 0.691E-02 -.172E-06 -.266E-03 ----------------------------------------------------------------------------------------------- -.131E-09 -.552E-10 -.223E-09 0.465E-12 0.434E-12 -.995E-13 -.391E-13 0.888E-15 0.178E-14 -.793E-12 0.256E-10 0.921E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37468 0.00000 3.85814 0.024062 0.000000 -0.021121 5.49390 0.00000 5.42863 -0.024062 -0.000000 0.021121 2.87648 0.00000 8.78939 -0.013158 0.000000 0.001574 15.99210 0.00000 0.49737 0.013158 0.000000 -0.001574 22.89471 4.95021 7.72927 -0.016186 -0.013583 0.009195 15.79420 4.95021 1.27420 0.016186 -0.013583 -0.009195 5.88403 3.10869 1.41585 0.016186 0.013583 -0.009195 12.98455 3.10869 7.87092 -0.016186 0.013583 0.009195 9.43429 0.00000 4.64338 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47921 4.02945 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15.36598 6.26060 8.03458 0.007546 0.017741 0.010895 5.45582 1.79829 8.17622 0.007546 -0.017741 0.010895 13.41277 1.79829 1.11054 -0.007546 -0.017741 -0.010895 20.33397 3.82989 8.48404 -0.019950 -0.017033 -0.038288 18.35494 3.82989 0.51943 0.019950 -0.017033 0.038288 8.44478 4.22900 0.66108 0.019950 0.017033 0.038288 10.42380 4.22900 8.62568 -0.019950 0.017033 -0.038288 20.86035 4.20713 3.73829 0.044769 0.141782 0.002183 17.82856 4.20713 5.26518 -0.044769 0.141782 -0.002183 7.91840 3.85177 5.40683 -0.044769 -0.141782 -0.002183 10.95018 3.85177 3.87993 0.044769 -0.141782 0.002183 20.66198 5.09193 5.98115 0.014355 0.080105 -0.002581 18.02693 5.09193 3.02232 -0.014355 0.080105 0.002581 8.11677 2.96697 3.16396 -0.014355 -0.080105 0.002581 10.75181 2.96697 6.12280 0.014355 -0.080105 -0.002581 20.79398 6.62610 4.07360 0.074369 -0.007930 -0.033327 17.89492 6.62610 4.92987 -0.074369 -0.007930 0.033327 7.98476 1.43279 5.07152 -0.074369 0.007930 0.033327 10.88382 1.43279 4.21524 0.074369 0.007930 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2.25139 8.14989 -0.021654 0.017470 0.017216 11.29101 2.25139 1.13687 0.021654 0.017470 -0.017216 20.50685 6.29745 2.28957 -0.037454 -0.008891 -0.038376 18.18206 6.29745 6.71390 0.037454 -0.008891 0.038376 8.27190 1.76145 6.85555 0.037454 0.008891 0.038376 10.59669 1.76145 2.43122 -0.037454 0.008891 -0.038376 20.39365 1.89599 5.60467 0.021989 0.005467 -0.022186 18.29526 1.89599 3.39880 -0.021989 0.005467 0.022186 8.38510 6.16291 3.54045 -0.021989 -0.005467 0.022186 10.48349 6.16291 5.74631 0.021989 -0.005467 -0.022186 19.58615 1.57891 6.90314 0.145655 -0.010534 0.098222 19.10276 1.57891 2.10033 -0.145655 -0.010534 -0.098222 9.19260 6.47999 2.24197 -0.145655 0.010534 -0.098222 9.67599 6.47999 7.04479 0.145655 0.010534 0.098222 3.69543 2.02552 3.07780 -0.016943 -0.035884 -0.001108 15.17315 2.02552 6.20897 0.016943 -0.035884 0.001108 25.08331 6.03337 6.06732 0.016943 0.035884 0.001108 13.60560 6.03337 2.93615 -0.016943 0.035884 -0.001108 22.55047 3.19680 2.43304 -0.042197 0.009587 -0.041782 16.13844 3.19680 6.57044 0.042197 0.009587 0.041782 6.22828 4.86210 6.71208 0.042197 -0.009587 0.041782 12.64031 4.86210 2.57468 -0.042197 -0.009587 -0.041782 13.13661 0.00000 7.60767 0.073612 0.000000 -0.014655 5.73198 0.00000 1.67909 -0.073612 -0.000000 0.014655 12.16806 0.00000 8.88323 -0.003627 0.000000 0.023169 6.70052 0.00000 0.40353 0.003627 0.000000 -0.023169 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3412870305 eV energy without entropy= -689.3412870305 energy(sigma->0) = -689.34128703 d Force = 0.1216427E-01[ 0.959E-02, 0.147E-01] d Energy = 0.1365800E-01-0.149E-02 d Force = 0.5242715E-01[ 0.103E+00, 0.169E-02] d Ewald =-0.3709656E-01 0.895E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013658 1 .order -0.013660 -0.015485 -0.011835 (g-gl).g = 0.107E+00 g.g = 0.837E-01 gl.gl = 0.114E+00 g(Force) = 0.827E-01 g(Stress)= 0.948E-03 ortho =-0.755E-02 gamma = 0.93602 trial = 0.20219 opt step = 0.80876 (harmonic = 0.85774) maximal distance =0.05781205 next E = -689.360475 (d E = -0.03285) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2937596E-01 (-0.2887105E+01) number of electron 560.0000007 magnetization augmentation part 35.1388860 magnetization free energy = -0.677019028911E+03 energy without entropy= -0.677019028911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4520258E-01 (-0.5989356E-01) number of electron 560.0000007 magnetization augmentation part 35.1285449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 1.0727 free energy = -0.677064231493E+03 energy without entropy= -0.677064231493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6106579E-02 (-0.1587609E-02) number of electron 560.0000007 magnetization augmentation part 35.1181758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 1.0157 2.0557 free energy = -0.677058124915E+03 energy without entropy= -0.677058124915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1177254E-02 (-0.9827722E-03) number of electron 560.0000007 magnetization augmentation part 35.1194437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 2.3220 1.0217 1.0217 free energy = -0.677056947660E+03 energy without entropy= -0.677056947660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7435060E-04 (-0.1343104E-03) number of electron 560.0000007 magnetization augmentation part 35.1194437 magnetization free energy = -0.677056873310E+03 energy without entropy= -0.677056873310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5577 2 -35.5577 3 -35.1711 4 -35.1711 5 -35.0636 6 -35.0636 7 -35.0636 8 -35.0636 9 -39.0564 10 -39.3422 11 -39.0854 12 -39.0854 13 -39.0336 14 -39.0336 15 -39.0336 16 -39.0336 17 -95.1529 18 -95.1529 19 -95.1529 20 -95.1529 21 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0.024091 25.11729 6.02178 6.05354 -0.014449 0.271801 0.024091 13.62199 6.02178 2.92243 0.014449 0.271801 -0.024091 22.58283 3.19372 2.41283 -0.001707 0.000991 -0.024609 16.15645 3.19372 6.56314 0.001707 0.000991 0.024609 6.23134 4.85319 6.71314 0.001707 -0.000991 0.024609 12.65772 4.85319 2.56282 -0.001707 -0.000991 -0.024609 13.15304 0.00000 7.60767 0.225426 0.000000 -0.050625 5.73602 0.00000 1.66830 -0.225426 0.000000 0.050625 12.18304 0.00000 8.87669 0.005991 0.000000 0.262933 6.70602 0.00000 0.39927 -0.005991 0.000000 -0.262933 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3526198705 eV energy without entropy= -689.3526198705 energy(sigma->0) = -689.35261987 d Force = 0.6788228E-02[-0.152E-01, 0.288E-01] d Energy = 0.1133284E-01-0.454E-02 d Force = 0.7443874E+00[ 0.121E+01, 0.280E+00] d Ewald = 0.5492825E+00 0.195E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2027208E-03 (-0.1519521E+00) number of electron 560.0000005 magnetization augmentation part 35.1189989 magnetization free energy = -0.677056744939E+03 energy without entropy= -0.677056744939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2235588E-02 (-0.3131429E-02) number of electron 560.0000005 magnetization augmentation part 35.1226640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 1.0945 free energy = -0.677058980527E+03 energy without entropy= -0.677058980527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3595038E-03 (-0.7916396E-04) number of electron 560.0000005 magnetization augmentation part 35.1226640 magnetization free energy = -0.677058621023E+03 energy without entropy= -0.677058621023E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5568 2 -35.5568 3 -35.1691 4 -35.1691 5 -35.0625 6 -35.0625 7 -35.0625 8 -35.0625 9 -39.0617 10 -39.3438 11 -39.0843 12 -39.0843 13 -39.0330 14 -39.0330 15 -39.0330 16 -39.0330 17 -95.1480 18 -95.1480 19 -95.1480 20 -95.1480 21 -94.8395 22 -94.8395 23 -94.8395 24 -94.8395 25 -93.8749 26 -93.8749 27 -93.4781 28 -93.4781 29 -93.2249 30 -93.2249 31 -93.2249 32 -93.2249 33 -74.3979 34 -74.3979 35 -74.3979 36 -74.3979 37 -74.6150 38 -74.6150 39 -74.6150 40 -74.6150 41 -74.6406 42 -74.6406 43 -74.6406 44 -74.6406 45 -74.8258 46 -74.8258 47 -74.8258 48 -74.8258 49 -74.5564 50 -74.5564 51 -74.5564 52 -74.5564 53 -74.4847 54 -74.4847 55 -74.4847 56 -74.4847 57 -74.7109 58 -74.7109 59 -74.7109 60 -74.7109 61 -74.1764 62 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-.533E-14 0.270E-10 0.151E-10 -.890E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39065 0.00000 3.85175 0.013543 0.000000 -0.022643 5.49372 0.00000 5.42668 -0.013543 0.000000 0.022643 2.87195 0.00000 8.78906 -0.014141 0.000000 0.007075 16.01242 0.00000 0.48938 0.014141 0.000000 -0.007075 22.91913 4.94385 7.71651 -0.018454 -0.012010 0.012577 15.80861 4.94385 1.26576 0.018454 -0.012010 -0.012577 5.88692 3.10581 1.41384 0.018454 0.012010 -0.012577 12.99745 3.10581 7.86460 -0.018454 0.012010 0.012577 9.44218 0.00000 4.63922 0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48134 4.02483 4.71326 0.000000 0.000000 0.000000 14.40303 4.02483 4.56518 0.000000 0.000000 0.000000 19.62377 4.02824 2.10223 -0.006711 -0.057088 -0.058202 19.10397 4.02824 6.88004 0.006711 -0.057088 0.058202 9.18228 4.02142 7.02812 0.006711 0.057088 0.058202 9.70209 4.02142 2.25031 -0.006711 0.057088 -0.058202 21.26902 5.29870 4.63158 0.065975 0.009468 0.014434 17.45872 5.29870 4.35070 -0.065975 0.009468 -0.014434 7.53703 2.75096 4.49878 -0.065975 -0.009468 -0.014434 11.34734 2.75096 4.77966 0.065975 -0.009468 0.014434 16.96518 2.74127 9.18391 0.180482 -0.054398 0.113557 21.76256 2.74127 -0.20163 -0.180482 -0.054398 -0.113557 11.84087 5.30838 -0.05355 -0.180482 0.054398 -0.113557 7.04350 5.30838 9.33199 0.180482 0.054398 0.113557 3.89984 0.00000 2.48052 0.017453 0.000000 0.027108 14.98453 0.00000 6.79792 -0.017453 0.000000 -0.027108 2.15145 0.00000 5.67472 -0.008865 0.000000 -0.014463 16.73292 0.00000 3.60371 0.008865 0.000000 0.014463 23.35412 6.25140 0.95217 -0.019141 0.018509 -0.015510 15.37362 6.25140 8.03011 0.019141 0.018509 0.015510 5.45194 1.79826 8.17819 0.019141 -0.018509 0.015510 13.43243 1.79826 1.10025 -0.019141 -0.018509 -0.015510 20.35196 3.83358 8.47156 -0.008036 -0.052420 0.016032 18.37578 3.83358 0.51071 0.008036 -0.052420 -0.016032 8.45409 4.21608 0.65879 0.008036 0.052420 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0.207941 6.70476 0.00000 0.40025 -0.004921 0.000000 -0.207941 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3538962705 eV energy without entropy= -689.3538962705 energy(sigma->0) = -689.35389627 d Force = 0.2303231E-02[ 0.112E-02, 0.349E-02] d Energy = 0.1276400E-02 0.103E-02 d Force =-0.2649245E+00[-0.240E+00,-0.289E+00] d Ewald =-0.2222222E+00-0.427E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1243590E-01 (-0.2226264E+00) number of electron 560.0000005 magnetization augmentation part 35.1224717 magnetization free energy = -0.677071416428E+03 energy without entropy= -0.677071416428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3438828E-02 (-0.4498716E-02) number of electron 560.0000005 magnetization augmentation part 35.1167414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0447 1.0447 free energy = -0.677074855257E+03 energy without entropy= -0.677074855257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5099709E-03 (-0.1219659E-03) number of electron 560.0000005 magnetization augmentation part 35.1167414 magnetization free energy = -0.677074345286E+03 energy without entropy= -0.677074345286E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5606 2 -35.5606 3 -35.1729 4 -35.1729 5 -35.0646 6 -35.0647 7 -35.0646 8 -35.0647 9 -39.0620 10 -39.3531 11 -39.0840 12 -39.0840 13 -39.0344 14 -39.0344 15 -39.0344 16 -39.0344 17 -95.1483 18 -95.1484 19 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13.31213 5.36581 -0.03398 0.125789 0.046880 -0.051191 0.78496 0.00000 2.02166 0.091597 -0.000000 -0.014337 18.10562 0.00000 7.25429 -0.091597 -0.000000 0.014337 9.96173 0.00000 6.58945 -0.013268 -0.000000 0.009009 8.92885 0.00000 2.68650 0.013268 -0.000000 -0.009009 3.59260 2.75507 6.10249 -0.083677 0.103158 -0.181407 15.29797 2.75507 3.17345 0.083677 0.103158 0.181407 25.22412 5.29084 3.02296 0.083677 -0.103158 0.181407 13.51875 5.29084 5.95200 -0.083677 -0.103158 -0.181407 20.35700 5.84699 1.42099 0.042035 0.011357 -0.124398 18.38588 5.84699 7.55398 -0.042035 0.011357 0.124398 8.45973 2.19892 7.70447 -0.042035 -0.011357 0.124398 10.43085 2.19892 1.57148 0.042035 -0.011357 -0.124398 19.63293 2.15299 6.10719 -0.113739 0.105882 -0.004040 19.10994 2.15299 2.86777 0.113739 0.105882 0.004040 9.18379 5.89292 3.01826 0.113739 -0.105882 0.004040 9.70678 5.89292 6.25768 -0.113739 -0.105882 -0.004040 3.58164 2.99541 3.17723 -0.000865 0.223983 0.056868 15.30894 2.99541 6.09872 0.000865 0.223983 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-0.000167 0.023972 -0.007781 12.97598 6.07483 5.69229 0.000167 0.023972 0.007781 21.23147 5.79840 0.96225 -0.030172 -0.009970 0.030292 17.51140 5.79840 8.01271 0.030172 -0.009970 -0.030292 7.58525 2.24750 8.16320 0.030172 0.009970 -0.030292 11.30532 2.24750 1.11274 -0.030172 0.009970 0.030292 20.57307 6.28715 2.27795 -0.025903 0.038737 0.037732 18.16980 6.28715 6.69701 0.025903 0.038737 -0.037732 8.24365 1.75876 6.84750 0.025903 -0.038737 -0.037732 10.64693 1.75876 2.42844 -0.025903 -0.038737 0.037732 20.41140 1.90677 5.57384 0.064416 -0.007799 -0.049599 18.33148 1.90677 3.40113 -0.064416 -0.007799 0.049599 8.40533 6.13914 3.55162 -0.064416 0.007799 0.049599 10.48525 6.13914 5.72433 0.064416 0.007799 -0.049599 19.65824 1.58279 6.90342 0.160692 0.008015 0.099541 19.08464 1.58279 2.07154 -0.160692 0.008015 -0.099541 9.15849 6.46312 2.22203 -0.160692 -0.008015 -0.099541 9.73209 6.46312 7.05391 0.160692 -0.008015 0.099541 3.69706 2.02388 3.07221 0.006766 -0.178818 -0.012358 15.19352 2.02388 6.20373 -0.006766 -0.178818 0.012358 25.11966 6.02203 6.05324 -0.006766 0.178818 0.012358 13.62321 6.02203 2.92172 0.006766 0.178818 -0.012358 22.58505 3.19343 2.41166 0.000335 0.005243 -0.022798 16.15782 3.19343 6.56331 -0.000335 0.005243 0.022798 6.23167 4.85247 6.71380 -0.000335 -0.005243 0.022798 12.65890 4.85247 2.56215 0.000335 -0.005243 -0.022798 13.15521 0.00000 7.60796 0.166522 -0.000000 -0.038561 5.73536 0.00000 1.66799 -0.166522 -0.000000 0.038561 12.18416 0.00000 8.87797 0.003027 -0.000000 0.187277 6.70642 0.00000 0.39797 -0.003027 -0.000000 -0.187277 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3690424009 eV energy without entropy= -689.3690424009 energy(sigma->0) = -689.36904240 d Force = 0.1361863E-01[ 0.125E-01, 0.148E-01] d Energy = 0.1514613E-01-0.153E-02 d Force =-0.5252047E+00[-0.474E+00,-0.577E+00] d Ewald =-0.8283385E+00 0.303E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015146 1 .order -0.015042 -0.015702 -0.014382 (g-gl).g = 0.136E+00 g.g = 0.152E+00 gl.gl = 0.837E-01 g(Force) = 0.150E+00 g(Stress)= 0.136E-02 ortho =-0.349E-02 gamma = 1.62634 trial = 0.10755 opt step = 0.43021 (harmonic = 1.27876) maximal distance =0.05342281 next E = -689.447244 (d E = -0.09335) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9153804E-02 (-0.1965748E+01) number of electron 559.9999985 magnetization augmentation part 35.1108452 magnetization free energy = -0.677084009061E+03 energy without entropy= -0.677084009061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2843151E-01 (-0.3859021E-01) number of electron 559.9999985 magnetization augmentation part 35.0956996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 1.0913 free energy = -0.677112440567E+03 energy without entropy= -0.677112440567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4214933E-02 (-0.1192133E-02) number of electron 559.9999985 magnetization augmentation part 35.0911936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 1.0134 1.8760 free energy = -0.677108225635E+03 energy without entropy= -0.677108225635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7989464E-03 (-0.5867578E-03) number of electron 559.9999985 magnetization augmentation part 35.0911936 magnetization free energy = -0.677107426688E+03 energy without entropy= -0.677107426688E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5613 2 -35.5613 3 -35.1808 4 -35.1808 5 -35.0620 6 -35.0620 7 -35.0620 8 -35.0620 9 -39.0404 10 -39.3810 11 -39.0812 12 -39.0812 13 -39.0488 14 -39.0488 15 -39.0488 16 -39.0488 17 -95.1497 18 -95.1498 19 -95.1497 20 -95.1498 21 -94.8613 22 -94.8613 23 -94.8613 24 -94.8613 25 -93.8959 26 -93.8959 27 -93.4829 28 -93.4829 29 -93.2141 30 -93.2141 31 -93.2141 32 -93.2141 33 -74.4031 34 -74.4031 35 -74.4031 36 -74.4031 37 -74.6427 38 -74.6427 39 -74.6427 40 -74.6427 41 -74.6678 42 -74.6678 43 -74.6678 44 -74.6678 45 -74.7964 46 -74.7964 47 -74.7964 48 -74.7964 49 -74.6207 50 -74.6207 51 -74.6207 52 -74.6207 53 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alpha+bet : -7.7088 Fermi energy: -0.1501004165 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2769 2.00000 2 -28.2769 2.00000 3 -27.9125 2.00000 4 -27.9125 2.00000 5 -27.7910 2.00000 6 -27.7910 2.00000 7 -27.7840 2.00000 8 -27.7839 2.00000 9 -23.5321 2.00000 10 -23.5235 2.00000 11 -23.4693 2.00000 12 -23.4666 2.00000 13 -23.2501 2.00000 14 -23.2430 2.00000 15 -23.1856 2.00000 16 -23.1802 2.00000 17 -20.1759 2.00000 18 -20.1524 2.00000 19 -19.9948 2.00000 20 -19.9704 2.00000 21 -19.9208 2.00000 22 -19.9007 2.00000 23 -19.8988 2.00000 24 -19.8987 2.00000 25 -19.8739 2.00000 26 -19.8566 2.00000 27 -19.7873 2.00000 28 -19.7860 2.00000 29 -19.7621 2.00000 30 -19.7614 2.00000 31 -19.6935 2.00000 32 -19.6893 2.00000 33 -19.6854 2.00000 34 -19.6701 2.00000 35 -19.6661 2.00000 36 -19.6451 2.00000 37 -19.4138 2.00000 38 -19.3645 2.00000 39 -19.3583 2.00000 40 -19.3550 2.00000 41 -19.3447 2.00000 42 -19.3377 2.00000 43 -19.3245 2.00000 44 -19.3077 2.00000 45 -19.3038 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1156094E+00 (-0.7843456E+01) number of electron 559.9999938 magnetization augmentation part 35.0764234 magnetization free energy = -0.676992616261E+03 energy without entropy= -0.676992616261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1202936E+00 (-0.1582806E+00) number of electron 559.9999938 magnetization augmentation part 35.0501809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 1.0554 free energy = -0.677112909811E+03 energy without entropy= -0.677112909811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1737345E-01 (-0.4838496E-02) number of electron 559.9999938 magnetization augmentation part 35.0370229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4128 1.0154 1.8102 free energy = -0.677095536359E+03 energy without entropy= -0.677095536359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3419836E-02 (-0.2312271E-02) number of electron 559.9999938 magnetization augmentation part 35.0392670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 2.2663 1.0232 1.0232 free energy = -0.677092116523E+03 energy without entropy= -0.677092116523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1173562E-03 (-0.3495610E-03) number of electron 559.9999938 magnetization augmentation part 35.0392670 magnetization free energy = -0.677091999167E+03 energy without entropy= -0.677091999167E+03 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0.00000 0.37749 0.002590 0.000000 -0.009158 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3803142891 eV energy without entropy= -689.3803142891 energy(sigma->0) = -689.38031429 d Force =-0.2080915E-01[-0.717E-01, 0.301E-01] d Energy =-0.1999394E-01-0.815E-03 d Force = 0.6481564E+00[ 0.237E+01,-0.108E+01] d Ewald =-0.8455296E+00 0.149E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2738877E-01 (-0.4214797E+01) number of electron 559.9999973 magnetization augmentation part 35.0637559 magnetization free energy = -0.677064727750E+03 energy without entropy= -0.677064727750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6219247E-01 (-0.8462692E-01) number of electron 559.9999973 magnetization augmentation part 35.0917822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 1.0832 free energy = -0.677126920219E+03 energy without entropy= -0.677126920219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9699402E-02 (-0.2651187E-02) number of electron 559.9999973 magnetization augmentation part 35.0876698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 1.0139 1.7978 free energy = -0.677117220816E+03 energy without entropy= -0.677117220816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1867140E-02 (-0.1246527E-02) number of electron 559.9999973 magnetization augmentation part 35.0856781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 2.1818 1.0252 1.0252 free energy = -0.677115353676E+03 energy without entropy= -0.677115353676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.8659335E-04 (-0.1676470E-03) number of electron 559.9999973 magnetization augmentation part 35.0856781 magnetization free energy = -0.677115267083E+03 energy without entropy= -0.677115267083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5582 2 -35.5582 3 -35.1942 4 -35.1942 5 -35.0603 6 -35.0603 7 -35.0603 8 -35.0603 9 -39.0129 10 -39.4078 11 -39.0733 12 -39.0733 13 -39.0641 14 -39.0641 15 -39.0641 16 -39.0641 17 -95.1515 18 -95.1515 19 -95.1515 20 -95.1515 21 -94.8776 22 -94.8776 23 -94.8776 24 -94.8776 25 -93.9001 26 -93.9001 27 -93.4877 28 -93.4877 29 -93.2074 30 -93.2074 31 -93.2074 32 -93.2074 33 -74.4305 34 -74.4305 35 -74.4305 36 -74.4305 37 -74.6598 38 -74.6598 39 -74.6598 40 -74.6598 41 -74.6844 42 -74.6844 43 -74.6844 44 -74.6844 45 -74.7746 46 -74.7747 47 -74.7746 48 -74.7747 49 -74.6524 50 -74.6524 51 -74.6524 52 -74.6524 53 -74.5128 54 -74.5128 55 -74.5128 56 -74.5128 57 -74.6906 58 -74.6906 59 -74.6906 60 -74.6906 61 -74.1641 62 -74.1641 63 -74.1641 64 -74.1641 65 -75.3495 66 -75.3495 67 -74.8172 68 -74.8172 69 -75.1368 70 -75.1368 71 -75.1368 72 -75.1368 73 -74.8535 74 -74.8535 75 -74.8535 76 -74.8535 77 -75.2947 78 -75.2947 79 -75.2947 80 -75.2947 81 -75.0953 82 -75.0953 83 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2914453 Edisp (eV): -12.29180 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1129.48601 1129.48601 1129.48601 Ewald -5224.03011 -8193.72142 -7173.30335 0.00000 0.00000 436.57725 Hartree 5984.46209 3987.60968 4403.01980 0.00006 -0.00001 343.10689 E(xc) -2508.10106 -2512.87275 -2509.32101 0.00035 0.00004 1.00555 Local -9020.21702 -4260.88099 -5495.45834 0.00310 -0.00003 -777.22292 n-local -684.13780 -693.36361 -683.82387 0.00403 -0.00310 -2.65530 augment 157.03097 169.94905 156.24381 -0.00100 -0.00035 0.72655 Kinetic 10176.15727 10385.84405 10185.48157 0.06818 -0.00002 -1.05997 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.78623 -14.87063 -13.80433 -0.00000 0.00000 0.43839 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19.75271 1.58687 6.90776 0.129982 0.229060 -0.171561 19.05986 1.58687 2.03354 -0.129982 0.229060 0.171561 9.11315 6.44177 2.19512 -0.129982 -0.229060 0.171561 9.80600 6.44177 7.06934 0.129982 -0.229060 -0.171561 3.69944 2.01773 3.06554 0.006508 -0.006748 0.016425 15.21972 2.01773 6.19892 -0.006508 -0.006748 -0.016425 25.16642 6.01091 6.03734 -0.006508 0.006748 -0.016425 13.64614 6.01091 2.90396 0.006508 0.006748 0.016425 22.62943 3.18886 2.38493 0.061105 0.019585 0.009582 16.18314 3.18886 6.55638 -0.061105 0.019585 -0.009582 6.23643 4.83977 6.71796 -0.061105 -0.019585 -0.009582 12.68272 4.83977 2.54651 0.061105 -0.019585 0.009582 13.18256 0.00000 7.60928 0.045731 -0.000000 -0.017979 5.73659 0.00000 1.65518 -0.045731 -0.000000 0.017979 12.20509 0.00000 8.87696 0.000583 -0.000000 0.093682 6.71407 0.00000 0.38750 -0.000583 -0.000000 -0.093682 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4070680762 eV energy without entropy= -689.4070680762 energy(sigma->0) = -689.40706808 d Force = 0.2129066E-01[-0.102E-01, 0.528E-01] d Energy = 0.2675379E-01-0.546E-02 d Force =-0.9079599E+00[ 0.272E-02,-0.182E+01] d Ewald = 0.2120720E+00-0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1163988E-01 (-0.9192913E+00) number of electron 559.9999959 magnetization augmentation part 35.0804690 magnetization free energy = -0.677126993559E+03 energy without entropy= -0.677126993559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1506405E-01 (-0.1909950E-01) number of electron 559.9999959 magnetization augmentation part 35.0845158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 1.1048 free energy = -0.677142057610E+03 energy without entropy= -0.677142057610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2297866E-02 (-0.5099421E-03) number of electron 559.9999959 magnetization augmentation part 35.0891802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 1.0600 1.9156 free energy = -0.677139759744E+03 energy without entropy= -0.677139759744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.4586126E-03 (-0.2621498E-03) number of electron 559.9999959 magnetization augmentation part 35.0891802 magnetization free energy = -0.677139301132E+03 energy without entropy= -0.677139301132E+03 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0.161E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43432 0.00000 3.83528 0.000063 -0.000000 -0.021863 5.49249 0.00000 5.42481 -0.000063 -0.000000 0.021863 2.85905 0.00000 8.79201 -0.009578 -0.000000 0.008802 16.06776 0.00000 0.46808 0.009578 -0.000000 -0.008802 22.98424 4.92310 7.68610 -0.010138 -0.013504 0.004498 15.84779 4.92310 1.24330 0.010138 -0.013504 -0.004498 5.89518 3.09686 1.40865 0.010138 0.013504 -0.004498 13.03163 3.09686 7.85145 -0.010138 0.013504 0.004498 9.46341 0.00000 4.63005 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.48710 4.00998 4.71272 0.000000 -0.000000 -0.000000 14.43971 4.00998 4.54737 0.000000 -0.000000 -0.000000 19.68819 4.01890 2.07465 0.001363 -0.011338 -0.060400 19.14384 4.01890 6.85474 -0.001363 -0.011338 0.060400 9.19123 4.00106 7.02009 -0.001363 0.011338 0.060400 9.73558 4.00106 2.24000 0.001363 0.011338 -0.060400 21.32670 5.27126 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10.44704 4.18074 8.60819 -0.045711 0.003889 0.058217 20.94744 4.16971 3.69794 -0.026012 0.032655 0.064797 17.88459 4.16971 5.23146 0.026012 0.032655 -0.064797 7.93198 3.85024 5.39681 0.026012 -0.032655 -0.064797 10.99483 3.85024 3.86329 -0.026012 -0.032655 0.064797 20.73296 5.06719 5.94242 0.018032 0.024385 -0.063658 18.09906 5.06719 2.98698 -0.018032 0.024385 0.063658 8.14645 2.95276 3.15233 -0.018032 -0.024385 0.063658 10.78036 2.95276 6.10776 0.018032 -0.024385 -0.063658 20.87711 6.58853 4.01887 0.037495 -0.115819 0.075288 17.95491 6.58853 4.91052 -0.037495 -0.115819 -0.075288 8.00230 1.43142 5.07587 -0.037495 0.115819 -0.075288 10.92451 1.43142 4.18422 0.037495 0.115819 0.075288 20.31839 1.43412 8.80445 -0.041554 -0.037039 -0.012366 18.51364 1.43412 0.12495 0.041554 -0.037039 0.012366 8.56103 6.58584 0.29030 0.041554 0.037039 0.012366 10.36578 6.58584 8.96979 -0.041554 0.037039 -0.012366 21.28980 2.98374 1.12860 -0.009658 -0.051374 -0.115730 17.54223 2.98374 7.80080 0.009658 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-0.003958 -0.000000 -0.014888 6.71558 0.00000 0.38276 0.003958 -0.000000 0.014888 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4369181923 eV energy without entropy= -689.4369181923 energy(sigma->0) = -689.43691819 d Force = 0.2880227E-01[ 0.184E-01, 0.392E-01] d Energy = 0.2985012E-01-0.105E-02 d Force =-0.9675166E+01[-0.954E+01,-0.981E+01] d Ewald =-0.6294235E+01-0.338E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029850 1 .order -0.028767 -0.039276 -0.018258 (g-gl).g = 0.146E+00 g.g = 0.177E+00 gl.gl = 0.152E+00 g(Force) = 0.169E+00 g(Stress)= 0.804E-02 ortho = 0.139E-01 gamma = 0.96575 trial = 0.20658 opt step = 0.38604 (harmonic = 0.38604) maximal distance =0.04871716 next E = -689.443766 (d E = -0.03670) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5414179E-02 (-0.6929420E+00) number of electron 559.9999942 magnetization augmentation part 35.0834300 magnetization free energy = -0.677134345565E+03 energy without entropy= -0.677134345565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1175235E-01 (-0.1458786E-01) number of electron 559.9999942 magnetization augmentation part 35.0870839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 1.1201 free energy = -0.677146097912E+03 energy without entropy= -0.677146097912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1610467E-02 (-0.3919476E-03) number of electron 559.9999942 magnetization augmentation part 35.0917364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 1.0490 1.9537 free energy = -0.677144487445E+03 energy without entropy= -0.677144487445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2775177E-03 (-0.1945832E-03) number of electron 559.9999942 magnetization augmentation part 35.0917364 magnetization free energy = -0.677144209927E+03 energy without entropy= -0.677144209927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5874 2 -35.5874 3 -35.1881 4 -35.1881 5 -35.0641 6 -35.0641 7 -35.0641 8 -35.0641 9 -39.0803 10 -39.3446 11 -39.0864 12 -39.0864 13 -39.0493 14 -39.0493 15 -39.0493 16 -39.0493 17 -95.1344 18 -95.1344 19 -95.1344 20 -95.1344 21 -94.8699 22 -94.8699 23 -94.8699 24 -94.8699 25 -93.9154 26 -93.9154 27 -93.4645 28 -93.4645 29 -93.2190 30 -93.2190 31 -93.2190 32 -93.2190 33 -74.4337 34 -74.4337 35 -74.4337 36 -74.4337 37 -74.5992 38 -74.5992 39 -74.5992 40 -74.5992 41 -74.6355 42 -74.6355 43 -74.6355 44 -74.6355 45 -74.8307 46 -74.8307 47 -74.8307 48 -74.8307 49 -74.6184 50 -74.6184 51 -74.6184 52 -74.6184 53 -74.5059 54 -74.5059 55 -74.5059 56 -74.5059 57 -74.7209 58 -74.7209 59 -74.7209 60 -74.7209 61 -74.1756 62 -74.1756 63 -74.1756 64 -74.1756 65 -75.2837 66 -75.2837 67 -74.8234 68 -74.8234 69 -75.1236 70 -75.1237 71 -75.1236 72 -75.1237 73 -74.8679 74 -74.8679 75 -74.8679 76 -74.8679 77 -75.2716 78 -75.2716 79 -75.2716 80 -75.2716 81 -75.0937 82 -75.0936 83 -75.0937 84 -75.0936 85 -75.0211 86 -75.0211 87 -38.7517 88 -38.7517 89 -39.1644 90 -39.1644 91 -37.9774 92 -37.9774 93 -38.9048 94 -38.9048 95 -38.2171 96 -38.2172 97 -38.2171 98 -38.2172 99 -38.6553 100 -38.6553 101 -38.6553 102 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15.23336 2.01216 6.19564 0.000911 0.133952 -0.038892 25.19110 6.00025 6.02702 0.000911 -0.133952 -0.038892 13.65784 6.00025 2.89204 -0.000911 -0.133952 0.038892 22.65423 3.18451 2.36738 0.006169 0.049004 -0.005357 16.19471 3.18451 6.55167 -0.006169 0.049004 0.005357 6.23697 4.82791 6.72030 -0.006169 -0.049004 0.005357 12.69649 4.82791 2.53600 0.006169 -0.049004 -0.005357 13.19912 0.00000 7.61003 -0.072263 -0.000000 -0.006004 5.73433 0.00000 1.64626 0.072263 -0.000000 0.006004 12.21657 0.00000 8.87765 -0.007193 -0.000000 -0.108513 6.71689 0.00000 0.37864 0.007193 -0.000000 0.108513 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4467058735 eV energy without entropy= -689.4467058735 energy(sigma->0) = -689.44670587 d Force = 0.8895130E-02[ 0.179E-02, 0.160E-01] d Energy = 0.9787681E-02-0.893E-03 d Force =-0.8186493E+01[-0.808E+01,-0.829E+01] d Ewald =-0.5223821E+01-0.296E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1818509E-02 (-0.2997018E+00) number of electron 559.9999940 magnetization augmentation part 35.0904265 magnetization free energy = -0.677146305954E+03 energy without entropy= -0.677146305954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4525757E-02 (-0.6307013E-02) number of electron 559.9999940 magnetization augmentation part 35.1068219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 1.1733 free energy = -0.677150831711E+03 energy without entropy= -0.677150831711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.7277697E-03 (-0.2046970E-03) number of electron 559.9999940 magnetization augmentation part 35.1068219 magnetization free energy = -0.677150103941E+03 energy without entropy= -0.677150103941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5842 2 -35.5842 3 -35.1804 4 -35.1804 5 -35.0597 6 -35.0597 7 -35.0597 8 -35.0597 9 -39.0792 10 -39.3165 11 -39.0814 12 -39.0814 13 -39.0502 14 -39.0502 15 -39.0502 16 -39.0502 17 -95.1279 18 -95.1279 19 -95.1279 20 -95.1279 21 -94.8624 22 -94.8624 23 -94.8624 24 -94.8624 25 -93.9074 26 -93.9074 27 -93.4534 28 -93.4534 29 -93.2145 30 -93.2145 31 -93.2145 32 -93.2145 33 -74.4330 34 -74.4330 35 -74.4330 36 -74.4330 37 -74.6013 38 -74.6013 39 -74.6013 40 -74.6013 41 -74.6365 42 -74.6365 43 -74.6365 44 -74.6365 45 -74.8214 46 -74.8214 47 -74.8214 48 -74.8214 49 -74.5923 50 -74.5923 51 -74.5923 52 -74.5923 53 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alpha+bet : -7.7139 Fermi energy: -0.1406578310 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2991 2.00000 2 -28.2991 2.00000 3 -27.9120 2.00000 4 -27.9119 2.00000 5 -27.7885 2.00000 6 -27.7884 2.00000 7 -27.7813 2.00000 8 -27.7812 2.00000 9 -23.5854 2.00000 10 -23.5767 2.00000 11 -23.5255 2.00000 12 -23.5225 2.00000 13 -23.2670 2.00000 14 -23.2605 2.00000 15 -23.2030 2.00000 16 -23.1980 2.00000 17 -20.1186 2.00000 18 -20.0933 2.00000 19 -19.9866 2.00000 20 -19.9637 2.00000 21 -19.9018 2.00000 22 -19.8828 2.00000 23 -19.8728 2.00000 24 -19.8673 2.00000 25 -19.8359 2.00000 26 -19.8201 2.00000 27 -19.7769 2.00000 28 -19.7764 2.00000 29 -19.7292 2.00000 30 -19.7273 2.00000 31 -19.6905 2.00000 32 -19.6826 2.00000 33 -19.6673 2.00000 34 -19.6580 2.00000 35 -19.6553 2.00000 36 -19.6505 2.00000 37 -19.4186 2.00000 38 -19.3863 2.00000 39 -19.3502 2.00000 40 -19.3461 2.00000 41 -19.3359 2.00000 42 -19.3286 2.00000 43 -19.3143 2.00000 44 -19.3112 2.00000 45 -19.2917 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0.044766 18.44722 3.83969 0.48055 0.034416 0.066126 -0.044766 8.48709 4.16710 0.64970 0.034416 -0.066126 -0.044766 10.45037 4.16710 8.60423 -0.034416 -0.066126 0.044766 20.96313 4.15968 3.69251 -0.035574 -0.010149 0.026134 17.89458 4.15968 5.22311 0.035574 -0.010149 -0.026134 7.93446 3.84711 5.39226 0.035574 0.010149 -0.026134 11.00300 3.84711 3.86166 -0.035574 0.010149 0.026134 20.74602 5.05963 5.93320 0.003231 0.020494 -0.008146 18.11169 5.05963 2.98243 -0.003231 0.020494 0.008146 8.15156 2.94716 3.15158 -0.003231 -0.020494 0.008146 10.78590 2.94716 6.10235 0.003231 -0.020494 -0.008146 20.89381 6.57258 4.00990 -0.051243 0.135896 -0.004560 17.96390 6.57258 4.90573 0.051243 0.135896 0.004560 8.00378 1.43421 5.07488 0.051243 -0.135896 0.004560 10.93368 1.43421 4.17905 -0.051243 -0.135896 -0.004560 20.32773 1.43688 8.78895 -0.012609 -0.001698 0.008795 18.52998 1.43688 0.12668 0.012609 -0.001698 -0.008795 8.56985 6.56991 0.29583 0.012609 0.001698 -0.008795 10.36761 6.56991 8.95810 -0.012609 0.001698 0.008795 21.30392 2.98062 1.11607 -0.006382 -0.023638 -0.039654 17.55379 2.98062 7.79956 0.006382 -0.023638 0.039654 7.59366 5.02617 7.96871 0.006382 0.023638 0.039654 11.34380 5.02617 1.28521 -0.006382 0.023638 -0.039654 22.82563 5.34883 4.71647 0.137578 -0.004711 0.016496 16.03208 5.34883 4.19916 -0.137578 -0.004711 -0.016496 6.07196 2.65796 4.36831 -0.137578 0.004711 -0.016496 12.86550 2.65796 4.88562 0.137578 0.004711 0.016496 3.38731 2.67372 0.10107 0.056416 -0.002032 0.010129 15.55016 2.67372 9.15285 -0.056416 -0.002032 -0.010129 25.51028 5.33307 8.98371 -0.056416 0.002032 -0.010129 13.34743 5.33307 -0.06808 0.056416 0.002032 0.010129 0.79632 0.00000 1.98555 -0.026141 -0.000000 -0.038759 18.14115 0.00000 7.26838 0.026141 -0.000000 0.038759 10.01136 0.00000 6.56414 -0.010662 -0.000000 0.016146 8.92611 0.00000 2.68978 0.010662 -0.000000 -0.016146 3.59056 2.73701 6.08834 0.104952 -0.041388 0.038345 15.34690 2.73701 3.16559 -0.104952 -0.041388 -0.038345 25.30703 5.26978 2.99644 -0.104952 0.041388 -0.038345 13.55068 5.26978 5.91919 0.104952 0.041388 0.038345 20.45241 5.83560 1.39993 -0.060504 0.029519 -0.029280 18.40530 5.83560 7.51570 0.060504 0.029519 0.029280 8.44517 2.17120 7.68485 0.060504 -0.029519 0.029280 10.49229 2.17120 1.56908 -0.060504 -0.029519 -0.029280 19.69577 2.13657 6.09689 0.018772 -0.004459 -0.003151 19.16194 2.13657 2.81874 -0.018772 -0.004459 0.003151 9.20181 5.87022 2.98789 -0.018772 0.004459 0.003151 9.73565 5.87022 6.26604 0.018772 0.004459 -0.003151 3.58949 2.98932 3.16834 -0.005859 -0.038544 -0.012778 15.34797 2.98932 6.08558 0.005859 -0.038544 0.012778 25.30810 5.01747 5.91643 0.005859 0.038544 0.012778 13.54961 5.01747 2.99920 -0.005859 0.038544 -0.012778 12.25114 0.00000 7.89412 0.043225 -0.000000 0.040202 6.68632 0.00000 1.35980 -0.043225 -0.000000 -0.040202 1.78142 0.00000 2.02534 0.036649 -0.000000 0.003491 17.15604 0.00000 7.22859 -0.036649 -0.000000 -0.003491 0.51906 0.00000 2.92051 -0.036271 -0.000000 -0.110043 18.41840 0.00000 6.33342 0.036271 -0.000000 0.110043 10.91599 0.00000 6.98967 -0.011757 -0.000000 -0.001620 8.02147 0.00000 2.26425 0.011757 -0.000000 0.001620 9.38947 0.00000 7.30878 -0.021995 -0.000000 0.071387 9.54799 0.00000 1.94515 0.021995 -0.000000 -0.071387 4.20722 2.41456 6.81909 -0.043562 0.044594 -0.027071 14.73024 2.41456 2.43483 0.043562 0.044594 0.027071 24.69037 5.59223 2.26568 0.043562 -0.044594 0.027071 14.16734 5.59223 6.64995 -0.043562 -0.044594 -0.027071 3.05147 1.94834 5.83067 -0.022092 -0.004816 -0.008740 15.88599 1.94834 3.42325 0.022092 -0.004816 0.008740 25.84612 6.05846 3.25410 0.022092 0.004816 0.008740 13.01159 6.05846 5.66153 -0.022092 0.004816 -0.008740 21.29324 5.77044 0.89040 0.044957 0.000277 0.032121 17.56447 5.77044 8.02523 -0.044957 0.000277 -0.032121 7.60435 2.23635 8.19438 -0.044957 -0.000277 -0.032121 11.33311 2.23635 1.05955 0.044957 -0.000277 0.032121 20.72311 6.25766 2.25520 -0.081168 -0.020906 -0.092130 18.13460 6.25766 6.66043 0.081168 -0.020906 0.092130 8.17448 1.74913 6.82958 0.081168 0.020906 0.092130 10.76299 1.74913 2.42435 -0.081168 0.020906 -0.092130 20.44537 1.93273 5.50357 -0.030064 0.032201 0.017961 18.41234 1.93273 3.41205 0.030064 0.032201 -0.017961 8.45222 6.07406 3.58120 0.030064 -0.032201 -0.017961 10.48524 6.07406 5.67272 -0.030064 -0.032201 0.017961 19.83767 1.59756 6.90854 0.140510 0.091015 0.020842 19.02004 1.59756 2.00709 -0.140510 0.091015 -0.020842 9.05992 6.40923 2.17624 -0.140510 -0.091015 -0.020842 9.87754 6.40923 7.07769 0.140510 -0.091015 0.020842 3.70045 2.01190 3.05936 0.007348 0.038318 0.027491 15.23702 2.01190 6.19457 -0.007348 0.038318 -0.027491 25.19714 5.99489 6.02542 -0.007348 -0.038318 -0.027491 13.66057 5.99489 2.89021 0.007348 -0.038318 0.027491 22.66002 3.18343 2.36488 0.011763 0.044271 -0.000050 16.19769 3.18343 6.55075 -0.011763 0.044271 0.000050 6.23756 4.82336 6.71990 -0.011763 -0.044271 0.000050 12.69990 4.82336 2.53403 0.011763 -0.044271 -0.000050 13.20307 0.00000 7.60977 -0.057533 -0.000000 -0.011305 5.73439 0.00000 1.64416 0.057533 -0.000000 0.011305 12.22011 0.00000 8.87566 -0.008552 -0.000000 -0.047497 6.71736 0.00000 0.37827 0.008552 -0.000000 0.047497 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4632940046 eV energy without entropy= -689.4632940046 energy(sigma->0) = -689.46329400 d Force = 0.1532408E-01[ 0.105E-01, 0.201E-01] d Energy = 0.1658813E-01-0.126E-02 d Force =-0.8586234E+01[-0.855E+01,-0.862E+01] d Ewald =-0.3083232E+01-0.550E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016588 1 .order -0.016272 -0.021343 -0.011202 (g-gl).g = 0.786E-01 g.g = 0.855E-01 gl.gl = 0.177E+00 g(Force) = 0.787E-01 g(Stress)= 0.688E-02 ortho = 0.558E-02 gamma = 0.44476 trial = 0.24247 opt step = 0.51031 (harmonic = 0.51031) maximal distance =0.03155732 next E = -689.469165 (d E = -0.02246) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1067517E-01 (-0.3612629E+00) number of electron 559.9999945 magnetization augmentation part 35.1110931 magnetization free energy = -0.677140156542E+03 energy without entropy= -0.677140156542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5052074E-02 (-0.7282251E-02) number of electron 559.9999945 magnetization augmentation part 35.1280391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 1.2167 free energy = -0.677145208616E+03 energy without entropy= -0.677145208616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.8912698E-03 (-0.2624100E-03) number of electron 559.9999945 magnetization augmentation part 35.1280391 magnetization free energy = -0.677144317346E+03 energy without entropy= -0.677144317346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5796 2 -35.5796 3 -35.1733 4 -35.1733 5 -35.0580 6 -35.0580 7 -35.0580 8 -35.0580 9 -39.0764 10 -39.2802 11 -39.0756 12 -39.0756 13 -39.0566 14 -39.0566 15 -39.0566 16 -39.0566 17 -95.1207 18 -95.1207 19 -95.1207 20 -95.1207 21 -94.8574 22 -94.8573 23 -94.8574 24 -94.8573 25 -93.8985 26 -93.8985 27 -93.4404 28 -93.4404 29 -93.2110 30 -93.2110 31 -93.2110 32 -93.2110 33 -74.4273 34 -74.4273 35 -74.4273 36 -74.4273 37 -74.6048 38 -74.6048 39 -74.6048 40 -74.6048 41 -74.6362 42 -74.6362 43 -74.6362 44 -74.6362 45 -74.8156 46 -74.8156 47 -74.8156 48 -74.8156 49 -74.5674 50 -74.5674 51 -74.5674 52 -74.5674 53 -74.5254 54 -74.5254 55 -74.5254 56 -74.5254 57 -74.7019 58 -74.7019 59 -74.7019 60 -74.7019 61 -74.1898 62 -74.1898 63 -74.1898 64 -74.1898 65 -75.2379 66 -75.2379 67 -74.8145 68 -74.8145 69 -75.1222 70 -75.1222 71 -75.1222 72 -75.1222 73 -74.8738 74 -74.8738 75 -74.8738 76 -74.8738 77 -75.2707 78 -75.2707 79 -75.2707 80 -75.2707 81 -75.1015 82 -75.1015 83 -75.1015 84 -75.1015 85 -75.0208 86 -75.0208 87 -38.7024 88 -38.7024 89 -39.1255 90 -39.1255 91 -37.9706 92 -37.9706 93 -38.8952 94 -38.8952 95 -38.2300 96 -38.2301 97 -38.2300 98 -38.2301 99 -38.6482 100 -38.6482 101 -38.6482 102 -38.6482 103 -38.3493 104 -38.3492 105 -38.3493 106 -38.3492 107 -38.4710 108 -38.4709 109 -38.4710 110 -38.4709 111 -39.0081 112 -39.0080 113 -39.0081 114 -39.0080 115 -38.8625 116 -38.8625 117 -38.8625 118 -38.8625 119 -38.6477 120 -38.6476 121 -38.6477 122 -38.6476 123 -38.4188 124 -38.4189 125 -38.4188 126 -38.4189 127 -38.5328 128 -38.5328 129 -38.6895 130 -38.6895 E-fermi : -0.1270 XC(G=0): -8.5359 alpha+bet : -7.7191 Fermi energy: -0.1270069512 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2946 2.00000 2 -28.2946 2.00000 3 -27.9050 2.00000 4 -27.9049 2.00000 5 -27.7868 2.00000 6 -27.7867 2.00000 7 -27.7796 2.00000 8 -27.7795 2.00000 9 -23.6012 2.00000 10 -23.5925 2.00000 11 -23.5414 2.00000 12 -23.5384 2.00000 13 -23.2736 2.00000 14 -23.2674 2.00000 15 -23.2100 2.00000 16 -23.2051 2.00000 17 -20.1272 2.00000 18 -20.1014 2.00000 19 -20.0194 2.00000 20 -19.9959 2.00000 21 -19.9080 2.00000 22 -19.8921 2.00000 23 -19.8772 2.00000 24 -19.8696 2.00000 25 -19.8347 2.00000 26 -19.8189 2.00000 27 -19.7906 2.00000 28 -19.7901 2.00000 29 -19.7316 2.00000 30 -19.7293 2.00000 31 -19.7026 2.00000 32 -19.6927 2.00000 33 -19.6767 2.00000 34 -19.6667 2.00000 35 -19.6650 2.00000 36 -19.6579 2.00000 37 -19.4259 2.00000 38 -19.3923 2.00000 39 -19.3568 2.00000 40 -19.3521 2.00000 41 -19.3424 2.00000 42 -19.3342 2.00000 43 -19.3255 2.00000 44 -19.3247 2.00000 45 -19.3073 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2.00000 146 -6.0867 2.00000 147 -5.8977 2.00000 148 -5.8555 2.00000 149 -5.4932 2.00000 150 -5.4574 2.00000 151 -5.2973 2.00000 152 -5.2564 2.00000 153 -5.0879 2.00000 154 -5.0838 2.00000 155 -5.0443 2.00000 156 -4.9925 2.00000 157 -4.9698 2.00000 158 -4.8214 2.00000 159 -4.7614 2.00000 160 -4.6974 2.00000 161 -4.6639 2.00000 162 -4.5766 2.00000 163 -4.5471 2.00000 164 -4.5260 2.00000 165 -4.4835 2.00000 166 -4.4605 2.00000 167 -4.2895 2.00000 168 -4.2807 2.00000 169 -3.9167 2.00000 170 -3.8572 2.00000 171 -3.8232 2.00000 172 -3.7564 2.00000 173 -3.7347 2.00000 174 -3.7036 2.00000 175 -3.6641 2.00000 176 -3.6320 2.00000 177 -3.6078 2.00000 178 -3.6077 2.00000 179 -3.5504 2.00000 180 -3.5103 2.00000 181 -3.4353 2.00000 182 -3.4337 2.00000 183 -3.4214 2.00000 184 -3.3977 2.00000 185 -3.3421 2.00000 186 -3.3358 2.00000 187 -3.3152 2.00000 188 -3.3019 2.00000 189 -3.2671 2.00000 190 -3.2517 2.00000 191 -3.1789 2.00000 192 -3.1302 2.00000 193 -3.1140 2.00000 194 -3.0940 2.00000 195 -3.0614 2.00000 196 -2.9832 2.00000 197 -2.9818 2.00000 198 -2.9667 2.00000 199 -2.9530 2.00000 200 -2.9184 2.00000 201 -2.9015 2.00000 202 -2.8276 2.00000 203 -2.7542 2.00000 204 -2.7440 2.00000 205 -2.7418 2.00000 206 -2.7085 2.00000 207 -2.6828 2.00000 208 -2.6731 2.00000 209 -2.5507 2.00000 210 -2.5196 2.00000 211 -2.4563 2.00000 212 -2.4215 2.00000 213 -2.4156 2.00000 214 -2.3941 2.00000 215 -2.3359 2.00000 216 -2.2760 2.00000 217 -2.2595 2.00000 218 -2.2274 2.00000 219 -2.1516 2.00000 220 -2.1401 2.00000 221 -2.0738 2.00000 222 -2.0730 2.00000 223 -2.0615 2.00000 224 -1.9275 2.00000 225 -1.9219 2.00000 226 -1.9171 2.00000 227 -1.9079 2.00000 228 -1.8708 2.00000 229 -1.7119 2.00000 230 -1.7116 2.00000 231 -1.7005 2.00000 232 -1.6836 2.00000 233 -1.6386 2.00000 234 -1.6348 2.00000 235 -1.5548 2.00000 236 -1.5383 2.00000 237 -1.4274 2.00000 238 -1.4175 2.00000 239 -1.3712 2.00000 240 -1.3569 2.00000 241 -1.3382 2.00000 242 -1.3312 2.00000 243 -1.3143 2.00000 244 -1.3141 2.00000 245 -1.2982 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6.82819 0.068095 -0.011139 0.034790 10.77444 1.74815 2.42311 -0.068095 -0.011139 -0.034790 20.44565 1.93631 5.49795 0.082803 -0.001761 -0.068873 18.42175 1.93631 3.41389 -0.082803 -0.001761 0.068873 8.45899 6.06427 3.58362 -0.082803 0.001761 0.068873 10.48289 6.06427 5.66768 0.082803 0.001761 -0.068873 19.85903 1.60196 6.90811 0.169841 -0.025155 0.179779 19.00836 1.60196 2.00374 -0.169841 -0.025155 -0.179779 9.04561 6.39862 2.17347 -0.169841 0.025155 -0.179779 9.89628 6.39862 7.07784 0.169841 0.025155 0.179779 3.70083 2.01161 3.05793 0.017266 -0.072214 0.014503 15.24105 2.01161 6.19338 -0.017266 -0.072214 -0.014503 25.20381 5.98897 6.02365 -0.017266 0.072214 -0.014503 13.66359 5.98897 2.88820 0.017266 0.072214 0.014503 22.66642 3.18224 2.36212 0.019703 0.038257 0.006439 16.20098 3.18224 6.54973 -0.019703 0.038257 -0.006439 6.23822 4.81834 6.71946 -0.019703 -0.038257 -0.006439 12.70367 4.81834 2.53185 0.019703 -0.038257 0.006439 13.20743 0.00000 7.60948 -0.040853 0.000000 -0.016895 5.73445 0.00000 1.64183 0.040853 0.000000 0.016895 12.22401 0.00000 8.87346 -0.010028 0.000000 0.022092 6.71787 0.00000 0.37785 0.010028 0.000000 -0.022092 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4691994597 eV energy without entropy= -689.4691994597 energy(sigma->0) = -689.46919946 d Force = 0.5884768E-02[ 0.167E-03, 0.116E-01] d Energy = 0.5905455E-02-0.207E-04 d Force =-0.9396573E+01[-0.935E+01,-0.944E+01] d Ewald =-0.3309399E+01-0.609E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3919490E-02 (-0.3674124E+00) number of electron 559.9999956 magnetization augmentation part 35.1177651 magnetization free energy = -0.677149128106E+03 energy without entropy= -0.677149128106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5177565E-02 (-0.7440521E-02) number of electron 559.9999956 magnetization augmentation part 35.1278896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 1.0768 free energy = -0.677154305671E+03 energy without entropy= -0.677154305671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.7693488E-03 (-0.2109138E-03) number of electron 559.9999956 magnetization augmentation part 35.1278896 magnetization free energy = -0.677153536322E+03 energy without entropy= -0.677153536322E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5749 2 -35.5749 3 -35.1730 4 -35.1730 5 -35.0574 6 -35.0574 7 -35.0574 8 -35.0574 9 -39.0613 10 -39.2697 11 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0.151868 3.70227 2.01040 3.05751 0.014646 -0.096695 0.008022 15.24777 2.01040 6.19437 -0.014646 -0.096695 -0.008022 25.21471 5.98415 6.02483 -0.014646 0.096695 -0.008022 13.66922 5.98415 2.88798 0.014646 0.096695 0.008022 22.67690 3.18173 2.36166 0.006449 0.033660 -0.002629 16.20704 3.18173 6.55115 -0.006449 0.033660 0.002629 6.24009 4.81281 6.72068 -0.006449 -0.033660 0.002629 12.70995 4.81281 2.53119 0.006449 -0.033660 -0.002629 13.21398 0.00000 7.61146 0.004893 0.000000 -0.027769 5.73606 0.00000 1.64041 -0.004893 0.000000 0.027769 12.23049 0.00000 8.87414 -0.007296 0.000000 0.055937 6.71956 0.00000 0.37773 0.007296 0.000000 -0.055937 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4867414111 eV energy without entropy= -689.4867414111 energy(sigma->0) = -689.48674141 d Force = 0.1785275E-01[ 0.148E-01, 0.209E-01] d Energy = 0.1754195E-01 0.311E-03 d Force = 0.4174769E+01[ 0.426E+01, 0.409E+01] d Ewald = 0.8065798E+01-0.389E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017542 1 .order -0.017979 -0.021050 -0.014907 (g-gl).g = 0.816E-01 g.g = 0.722E-01 gl.gl = 0.855E-01 g(Force) = 0.699E-01 g(Stress)= 0.226E-02 ortho =-0.114E-02 gamma = 0.95340 trial = 0.29604 opt step = 1.01434 (harmonic = 1.01434) maximal distance =0.06811447 next E = -689.505263 (d E = -0.03606) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3369447E-01 (-0.2162808E+01) number of electron 559.9999970 magnetization augmentation part 35.0870566 magnetization free energy = -0.677120611196E+03 energy without entropy= -0.677120611196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3093697E-01 (-0.4490924E-01) number of electron 559.9999970 magnetization augmentation part 35.1174035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 1.0566 free energy = -0.677151548163E+03 energy without entropy= -0.677151548163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4727396E-02 (-0.1283653E-02) number of electron 559.9999970 magnetization augmentation part 35.1190499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 1.0350 1.9289 free energy = -0.677146820766E+03 energy without entropy= -0.677146820766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9562967E-03 (-0.7293306E-03) number of electron 559.9999970 magnetization augmentation part 35.1190499 magnetization free energy = -0.677145864470E+03 energy without entropy= -0.677145864470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5546 2 -35.5546 3 -35.1801 4 -35.1801 5 -35.0505 6 -35.0505 7 -35.0505 8 -35.0505 9 -39.0018 10 -39.2841 11 -39.0497 12 -39.0497 13 -39.0714 14 -39.0714 15 -39.0714 16 -39.0714 17 -95.1297 18 -95.1297 19 -95.1297 20 -95.1297 21 -94.8808 22 -94.8808 23 -94.8808 24 -94.8808 25 -93.8829 26 -93.8829 27 -93.4308 28 -93.4308 29 -93.1829 30 -93.1829 31 -93.1829 32 -93.1829 33 -74.4127 34 -74.4127 35 -74.4127 36 -74.4127 37 -74.6423 38 -74.6423 39 -74.6423 40 -74.6423 41 -74.6511 42 -74.6511 43 -74.6511 44 -74.6511 45 -74.7615 46 -74.7615 47 -74.7615 48 -74.7615 49 -74.6711 50 -74.6711 51 -74.6711 52 -74.6711 53 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-0.024961 0.023197 12.72521 4.79942 2.52959 -0.022817 -0.024961 -0.023197 13.22988 0.00000 7.61628 0.113682 -0.000000 -0.054058 5.73995 0.00000 1.63697 -0.113682 -0.000000 0.054058 12.24620 0.00000 8.87580 -0.002012 -0.000000 0.137070 6.72364 0.00000 0.37745 0.002012 -0.000000 -0.137070 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4984286004 eV energy without entropy= -689.4984286004 energy(sigma->0) = -689.49842860 d Force = 0.1180548E-01[-0.124E-01, 0.360E-01] d Energy = 0.1168719E-01 0.118E-03 d Force = 0.1080233E+02[ 0.113E+02, 0.103E+02] d Ewald = 0.2027423E+02-0.947E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.3927474E-02 (-0.2172728E+00) number of electron 559.9999963 magnetization augmentation part 35.1278712 magnetization free energy = -0.677150748241E+03 energy without entropy= -0.677150748241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2997809E-02 (-0.4348775E-02) number of electron 559.9999963 magnetization augmentation part 35.1187777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 1.0396 free energy = -0.677153746050E+03 energy without entropy= -0.677153746050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5418472E-03 (-0.1103915E-03) number of electron 559.9999963 magnetization augmentation part 35.1187777 magnetization free energy = -0.677153204203E+03 energy without entropy= -0.677153204203E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4997623346 eV energy without entropy= -689.4997623346 energy(sigma->0) = -689.49976233 d Force = 0.6808446E-03[-0.257E-02, 0.393E-02] d Energy = 0.1333734E-02-0.653E-03 d Force =-0.3536832E+01[-0.349E+01,-0.358E+01] d Ewald =-0.6537026E+01 0.300E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7228566E-02 (-0.2912449E+00) number of electron 559.9999970 magnetization augmentation part 35.1004555 magnetization free energy = -0.677160974616E+03 energy without entropy= -0.677160974616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5121403E-02 (-0.6310526E-02) number of electron 559.9999970 magnetization augmentation part 35.1052773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 1.0046 free energy = -0.677166096019E+03 energy without entropy= -0.677166096019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.6022340E-03 (-0.1373169E-03) number of electron 559.9999970 magnetization augmentation part 35.1052773 magnetization free energy = -0.677165493785E+03 energy without entropy= -0.677165493785E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5564 2 -35.5564 3 -35.1814 4 -35.1814 5 -35.0528 6 -35.0528 7 -35.0528 8 -35.0528 9 -39.0153 10 -39.2747 11 -39.0532 12 -39.0532 13 -39.0696 14 -39.0696 15 -39.0696 16 -39.0696 17 -95.1244 18 -95.1244 19 -95.1244 20 -95.1244 21 -94.8790 22 -94.8790 23 -94.8790 24 -94.8790 25 -93.8864 26 -93.8864 27 -93.4272 28 -93.4272 29 -93.1878 30 -93.1878 31 -93.1878 32 -93.1878 33 -74.4366 34 -74.4366 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-.172E-05 0.802E+02 0.157E+02 0.110E-11 -.884E+02 -.513E+00 0.169E-20 0.817E+01 0.117E-02 0.105E-06 0.150E-03 ----------------------------------------------------------------------------------------------- -.177E-09 0.250E-10 0.421E-10 0.378E-12 0.151E-12 -.469E-12 0.355E-14 -.115E-13 -.195E-13 0.222E-10 -.255E-10 0.304E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47378 0.00000 3.82906 -0.006374 0.000000 -0.017119 5.49432 0.00000 5.42676 0.006374 0.000000 0.017119 2.85375 0.00000 8.78894 0.004334 0.000000 0.013115 16.11436 0.00000 0.46688 -0.004334 0.000000 -0.013115 23.04120 4.89457 7.67749 -0.013679 0.001837 -0.005001 15.87887 4.89457 1.24101 0.013679 0.001837 0.005001 5.90289 3.08605 1.40967 0.013679 -0.001837 0.005001 13.06521 3.08605 7.84615 -0.013679 -0.001837 -0.005001 9.48405 0.00000 4.62791 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.49606 3.99031 4.71224 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8.20950 -0.003865 -0.003456 -0.031588 11.35017 2.22879 1.04632 0.003865 -0.003456 0.031588 20.79331 6.23648 2.25417 -0.107000 0.031813 -0.014551 18.12676 6.23648 6.66434 0.107000 0.031813 0.014551 8.15078 1.74414 6.83300 0.107000 -0.031813 0.014551 10.81733 1.74414 2.42282 -0.107000 -0.031813 -0.014551 20.46099 1.95004 5.48432 0.041227 0.020546 -0.063505 18.45908 1.95004 3.43418 -0.041227 0.020546 0.063505 8.48310 6.03057 3.60284 -0.041227 -0.020546 0.063505 10.48500 6.03057 5.65298 0.041227 -0.020546 -0.063505 19.95665 1.61774 6.92852 0.066035 0.076464 -0.003808 18.96342 1.61774 1.98998 -0.066035 0.076464 0.003808 8.98744 6.36287 2.15864 -0.066035 -0.076464 0.003808 9.98066 6.36287 7.09718 0.066035 -0.076464 -0.003808 3.70556 2.00653 3.05716 -0.002359 -0.054955 0.004450 15.26254 2.00653 6.19866 0.002359 -0.054955 -0.004450 25.23852 5.97409 6.03000 0.002359 0.054955 -0.004450 13.68154 5.97409 2.88851 -0.002359 0.054955 0.004450 22.69986 3.18114 2.36176 -0.023789 0.027917 -0.019948 16.22021 3.18114 6.55674 0.023789 0.027917 0.019948 6.24422 4.79948 6.72540 0.023789 -0.027917 0.019948 12.72388 4.79948 2.53042 -0.023789 -0.027917 -0.019948 13.22940 0.00000 7.61805 0.070255 0.000000 -0.044948 5.73870 0.00000 1.63777 -0.070255 0.000000 0.044948 12.24526 0.00000 8.87893 -0.002923 0.000000 0.061457 6.72284 0.00000 0.37689 0.002923 0.000000 -0.061457 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5155569724 eV energy without entropy= -689.5155569724 energy(sigma->0) = -689.51555697 d Force = 0.1615443E-01[ 0.116E-01, 0.207E-01] d Energy = 0.1579464E-01 0.360E-03 d Force = 0.7250638E+01[ 0.730E+01, 0.720E+01] d Ewald = 0.8794670E+01-0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015795 1 .order -0.015797 -0.019835 -0.011759 (g-gl).g = 0.107E+00 g.g = 0.115E+00 gl.gl = 0.722E-01 g(Force) = 0.107E+00 g(Stress)= 0.763E-02 ortho = 0.254E-02 gamma = 1.48494 trial = 0.16728 opt step = 0.41085 (harmonic = 0.41085) maximal distance =0.04305501 next E = -689.524121 (d E = -0.02436) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6939082E-02 (-0.6043848E+00) number of electron 559.9999984 magnetization augmentation part 35.0779797 magnetization free energy = -0.677159156937E+03 energy without entropy= -0.677159156937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9839096E-02 (-0.1252816E-01) number of electron 559.9999984 magnetization augmentation part 35.0858872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0505 1.0505 free energy = -0.677168996033E+03 energy without entropy= -0.677168996033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1097008E-02 (-0.3063483E-03) number of electron 559.9999984 magnetization augmentation part 35.0853624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 1.0371 1.9649 free energy = -0.677167899025E+03 energy without entropy= -0.677167899025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.1698125E-03 (-0.1892532E-03) number of electron 559.9999984 magnetization augmentation part 35.0853624 magnetization free energy = -0.677167729212E+03 energy without entropy= -0.677167729212E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5656 2 -35.5656 3 -35.1844 4 -35.1844 5 -35.0592 6 -35.0592 7 -35.0592 8 -35.0592 9 -39.0319 10 -39.2366 11 -39.0515 12 -39.0515 13 -39.0590 14 -39.0590 15 -39.0590 16 -39.0590 17 -95.1372 18 -95.1372 19 -95.1372 20 -95.1372 21 -94.8828 22 -94.8828 23 -94.8828 24 -94.8828 25 -93.8939 26 -93.8939 27 -93.4158 28 -93.4158 29 -93.1939 30 -93.1939 31 -93.1939 32 -93.1939 33 -74.4330 34 -74.4330 35 -74.4330 36 -74.4330 37 -74.5996 38 -74.5996 39 -74.5996 40 -74.5996 41 -74.6185 42 -74.6185 43 -74.6185 44 -74.6185 45 -74.8093 46 -74.8093 47 -74.8093 48 -74.8093 49 -74.6483 50 -74.6483 51 -74.6483 52 -74.6483 53 -74.4952 54 -74.4952 55 -74.4952 56 -74.4952 57 -74.7326 58 -74.7326 59 -74.7326 60 -74.7326 61 -74.2158 62 -74.2158 63 -74.2158 64 -74.2158 65 -75.1488 66 -75.1488 67 -74.7577 68 -74.7577 69 -75.1143 70 -75.1143 71 -75.1143 72 -75.1143 73 -74.8766 74 -74.8766 75 -74.8766 76 -74.8766 77 -75.2455 78 -75.2455 79 -75.2455 80 -75.2455 81 -75.0895 82 -75.0895 83 -75.0895 84 -75.0895 85 -74.9898 86 -74.9898 87 -38.6475 88 -38.6475 89 -39.0300 90 -39.0300 91 -37.9374 92 -37.9374 93 -38.8235 94 -38.8235 95 -38.2680 96 -38.2680 97 -38.2680 98 -38.2680 99 -38.6148 100 -38.6148 101 -38.6148 102 -38.6148 103 -38.3633 104 -38.3632 105 -38.3633 106 -38.3632 107 -38.4308 108 -38.4308 109 -38.4308 110 -38.4308 111 -38.9428 112 -38.9426 113 -38.9428 114 -38.9426 115 -38.6829 116 -38.6828 117 -38.6829 118 -38.6828 119 -38.5882 120 -38.5881 121 -38.5882 122 -38.5881 123 -38.4408 124 -38.4409 125 -38.4408 126 -38.4409 127 -38.5448 128 -38.5448 129 -38.6479 130 -38.6479 E-fermi : -0.1366 XC(G=0): -8.5433 alpha+bet : -7.7270 Fermi energy: -0.1365970222 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2810 2.00000 2 -28.2810 2.00000 3 -27.9166 2.00000 4 -27.9166 2.00000 5 -27.7883 2.00000 6 -27.7882 2.00000 7 -27.7810 2.00000 8 -27.7809 2.00000 9 -23.5349 2.00000 10 -23.5257 2.00000 11 -23.4759 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0.000 0.001 0.002 -0.000 0.000 -0.001 0.000 -0.003 -0.005 0.000 0.003 0.007 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2922430 Edisp (eV): -12.35489 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.51423 1132.51423 1132.51423 Ewald -5243.12264 -8262.45614 -7111.16761 -0.00000 0.00000 448.06460 Hartree 5968.85217 3973.69424 4417.11235 0.00002 -0.00000 323.20926 E(xc) -2508.53018 -2513.37613 -2509.25092 0.00036 0.00004 1.13602 Local -8986.32337 -4197.58591 -5561.49666 0.00310 -0.00006 -755.47036 n-local -683.70250 -694.05285 -683.23865 0.00353 -0.00275 -2.19950 augment 156.82552 170.95829 155.28500 -0.00092 -0.00019 -0.19353 Kinetic 10175.40501 10404.34605 10173.17080 0.06756 -0.00025 -14.47978 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.01403 -15.03308 -13.71523 -0.00000 0.00000 0.44860 ------------------------------------------------------------------------------------- Total -2.09578 -0.99128 -0.78669 0.00000 0.00000 0.51531 in kB -2.20229 -1.04166 -0.82667 0.00000 0.00000 0.54150 external pressure = -1.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1524.69 direct lattice vectors reciprocal lattice vectors 19.958063183 0.000000000 -0.335730971 0.050191585 -0.062696705 0.005143451 9.979031592 7.974900806 -0.167865485 0.000000000 0.125393409 0.000000000 -0.983356040 0.000000000 9.595930533 0.001756043 0.000000000 0.104390795 length of vectors 19.960886787 12.775300121 9.646184318 0.080476873 0.125393409 0.104405564 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.23952 4.32093 0.158467 -0.073194 -0.003313 7.56551 2.73538 4.48879 0.158467 0.073194 -0.003313 11.40919 2.73538 4.77141 -0.158467 0.073194 0.003313 17.05354 2.74275 9.19044 0.072744 0.105847 -0.125743 21.87923 2.74275 -0.26597 -0.072744 0.105847 0.125743 11.90020 5.23215 -0.09811 -0.072744 -0.105847 0.125743 7.07451 5.23215 9.35831 0.072744 -0.105847 -0.125743 3.92221 0.00000 2.46857 -0.001073 -0.000000 0.040596 15.05249 0.00000 6.79163 0.001073 -0.000000 -0.040596 2.15955 0.00000 5.67106 0.006036 -0.000000 0.001851 16.81516 0.00000 3.58914 -0.006036 -0.000000 -0.001851 23.51725 6.18638 0.89580 0.003082 0.001410 0.013525 15.41552 6.18638 8.02866 -0.003082 0.001410 -0.013525 5.43649 1.78852 8.19653 -0.003082 -0.001410 -0.013525 13.53822 1.78852 1.06367 0.003082 -0.001410 0.013525 20.44445 3.84928 8.44464 0.075472 -0.041274 0.013224 18.48832 3.84928 0.47983 -0.075472 -0.041274 -0.013224 8.50929 4.12562 0.64769 -0.075472 0.041274 -0.013224 10.46542 4.12562 8.61251 0.075472 0.041274 0.013224 21.00134 4.12960 3.70214 0.069796 0.130851 0.077435 17.93143 4.12960 5.22233 -0.069796 0.130851 -0.077435 7.95240 3.84530 5.39019 -0.069796 -0.130851 -0.077435 11.02231 3.84530 3.87001 0.069796 -0.130851 0.077435 20.78448 5.04233 5.93725 0.082353 0.015951 -0.046745 18.14829 5.04233 2.98722 -0.082353 0.015951 0.046745 8.16926 2.93257 3.15509 -0.082353 -0.015951 0.046745 10.80545 2.93257 6.10511 0.082353 -0.015951 -0.046745 20.93506 6.54984 4.01020 0.095048 -0.046992 0.014374 17.99771 6.54984 4.91427 -0.095048 -0.046992 -0.014374 8.01868 1.42506 5.08213 -0.095048 0.046992 -0.014374 10.95603 1.42506 4.17807 0.095048 0.046992 0.014374 20.36016 1.44164 8.77357 0.054223 -0.030515 -0.067711 18.57261 1.44164 0.15090 -0.054223 -0.030515 0.067711 8.59358 6.53326 0.31876 -0.054223 0.030515 0.067711 10.38113 6.53326 8.94144 0.054223 0.030515 -0.067711 21.33991 2.97016 1.10632 0.048731 -0.048181 -0.015797 17.59286 2.97016 7.81815 -0.048731 -0.048181 0.015797 7.61383 5.00474 7.98602 -0.048731 0.048181 0.015797 11.36088 5.00474 1.27418 0.048731 0.048181 -0.015797 22.87490 5.32505 4.72609 -0.097501 0.009029 -0.031029 16.05787 5.32505 4.19837 0.097501 0.009029 0.031029 6.07884 2.64985 4.36624 0.097501 -0.009029 0.031029 12.89587 2.64985 4.89396 -0.097501 -0.009029 -0.031029 3.39039 2.66665 0.09526 -0.048829 -0.001921 -0.052333 15.58432 2.66665 9.16494 0.048829 -0.001921 0.052333 25.56335 5.30825 8.99708 0.048829 0.001921 0.052333 13.36942 5.30825 -0.07261 -0.048829 0.001921 -0.052333 0.80798 0.00000 1.94981 -0.008757 -0.000000 0.026383 18.16672 0.00000 7.31039 0.008757 -0.000000 -0.026383 10.04792 0.00000 6.56269 -0.057728 -0.000000 0.014400 8.92679 0.00000 2.69750 0.057728 -0.000000 -0.014400 3.60681 2.71633 6.07935 -0.030213 0.014214 -0.061333 15.36790 2.71633 3.18085 0.030213 0.014214 0.061333 25.34693 5.25857 3.01299 0.030213 -0.014214 0.061333 13.58584 5.25857 5.91148 -0.030213 -0.014214 -0.061333 20.50421 5.82683 1.40330 -0.000071 0.006476 0.018117 18.42856 5.82683 7.52117 0.000071 0.006476 -0.018117 8.44952 2.14807 7.68904 0.000071 -0.006476 -0.018117 10.52518 2.14807 1.57116 -0.000071 -0.006476 0.018117 19.74099 2.12238 6.11791 0.204087 -0.107590 0.110106 19.19178 2.12238 2.80656 -0.204087 -0.107590 -0.110106 9.21275 5.85252 2.97442 -0.204087 0.107590 -0.110106 9.76196 5.85252 6.28578 0.204087 0.107590 0.110106 3.59604 2.98251 3.16413 0.073095 -0.064248 0.024751 15.37866 2.98251 6.09607 -0.073095 -0.064248 -0.024751 25.35770 4.99239 5.92821 -0.073095 0.064248 -0.024751 13.57508 4.99239 2.99626 0.073095 0.064248 0.024751 12.28659 0.00000 7.90361 -0.103270 -0.000000 0.036769 6.68812 0.00000 1.35658 0.103270 -0.000000 -0.036769 1.79038 0.00000 2.03206 -0.008284 -0.000000 0.000466 17.18433 0.00000 7.22814 0.008284 -0.000000 -0.000466 0.48172 0.00000 2.86829 -0.026623 -0.000000 -0.122074 18.49298 0.00000 6.39191 0.026623 -0.000000 0.122074 10.95081 0.00000 6.99038 -0.032110 -0.000000 0.008256 8.02389 0.00000 2.26982 0.032110 -0.000000 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-0.081750 0.055824 0.032732 18.46831 1.95512 3.44394 0.081750 0.055824 -0.032732 8.48928 6.01978 3.61181 0.081750 -0.055824 -0.032732 10.48543 6.01978 5.64839 -0.081750 -0.055824 0.032732 19.98889 1.62382 6.93860 0.000211 0.146005 -0.121571 18.94388 1.62382 1.98587 -0.000211 0.146005 0.121571 8.96485 6.35108 2.15374 -0.000211 -0.146005 0.121571 10.00986 6.35108 7.10646 0.000211 -0.146005 -0.121571 3.70686 2.00381 3.05768 -0.021826 0.066329 0.015356 15.26785 2.00381 6.20252 0.021826 0.066329 -0.015356 25.24688 5.97109 6.03466 0.021826 -0.066329 -0.015356 13.68589 5.97109 2.88981 -0.021826 -0.066329 0.015356 22.70800 3.18150 2.36302 -0.042019 0.027894 -0.024514 16.22477 3.18150 6.56145 0.042019 0.027894 0.024514 6.24573 4.79340 6.72931 0.042019 -0.027894 0.024514 12.72897 4.79340 2.53089 -0.042019 -0.027894 -0.024514 13.23603 0.00000 7.62284 0.059382 -0.000000 -0.044722 5.73867 0.00000 1.63736 -0.059382 -0.000000 0.044722 12.25115 0.00000 8.88426 -0.002016 -0.000000 -0.013742 6.72356 0.00000 0.37593 0.002016 -0.000000 0.013742 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5226190829 eV energy without entropy= -689.5226190829 energy(sigma->0) = -689.52261908 d Force = 0.6393111E-02[-0.407E-02, 0.169E-01] d Energy = 0.7062111E-02-0.669E-03 d Force = 0.1074545E+02[ 0.109E+02, 0.106E+02] d Ewald = 0.1300465E+02-0.226E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.6062336E-03 (-0.2307090E-01) number of electron 559.9999982 magnetization augmentation part 35.0890838 magnetization free energy = -0.677168505258E+03 energy without entropy= -0.677168505258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.3504050E-03 (-0.4625815E-03) number of electron 559.9999982 magnetization augmentation part 35.0890838 magnetization free energy = -0.677168855663E+03 energy without entropy= -0.677168855663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5674 2 -35.5674 3 -35.1856 4 -35.1856 5 -35.0615 6 -35.0615 7 -35.0615 8 -35.0615 9 -39.0335 10 -39.2349 11 -39.0531 12 -39.0531 13 -39.0600 14 -39.0600 15 -39.0600 16 -39.0600 17 -95.1379 18 -95.1379 19 -95.1379 20 -95.1379 21 -94.8817 22 -94.8817 23 -94.8817 24 -94.8817 25 -93.8927 26 -93.8927 27 -93.4146 28 -93.4146 29 -93.1947 30 -93.1947 31 -93.1947 32 -93.1947 33 -74.4393 34 -74.4393 35 -74.4393 36 -74.4393 37 -74.6057 38 -74.6057 39 -74.6057 40 -74.6057 41 -74.6221 42 -74.6221 43 -74.6221 44 -74.6221 45 -74.8069 46 -74.8069 47 -74.8069 48 -74.8069 49 -74.6481 50 -74.6481 51 -74.6481 52 -74.6481 53 -74.4920 54 -74.4920 55 -74.4920 56 -74.4920 57 -74.7331 58 -74.7331 59 -74.7331 60 -74.7331 61 -74.2120 62 -74.2120 63 -74.2120 64 -74.2120 65 -75.1520 66 -75.1520 67 -74.7592 68 -74.7592 69 -75.1156 70 -75.1156 71 -75.1156 72 -75.1156 73 -74.8763 74 -74.8763 75 -74.8763 76 -74.8763 77 -75.2469 78 -75.2468 79 -75.2469 80 -75.2468 81 -75.0915 82 -75.0915 83 -75.0915 84 -75.0915 85 -74.9921 86 -74.9921 87 -38.6416 88 -38.6416 89 -39.0362 90 -39.0362 91 -37.9383 92 -37.9383 93 -38.8244 94 -38.8244 95 -38.2728 96 -38.2728 97 -38.2728 98 -38.2728 99 -38.6108 100 -38.6109 101 -38.6108 102 -38.6109 103 -38.3606 104 -38.3605 105 -38.3606 106 -38.3605 107 -38.4374 108 -38.4375 109 -38.4374 110 -38.4375 111 -38.9520 112 -38.9519 113 -38.9520 114 -38.9519 115 -38.6927 116 -38.6926 117 -38.6927 118 -38.6926 119 -38.5959 120 -38.5958 121 -38.5959 122 -38.5958 123 -38.4417 124 -38.4418 125 -38.4417 126 -38.4418 127 -38.5466 128 -38.5466 129 -38.6544 130 -38.6544 E-fermi : -0.1372 XC(G=0): -8.5430 alpha+bet : -7.7268 Fermi energy: -0.1372041525 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -19.0906 2.00000 53 -19.0771 2.00000 54 -19.0678 2.00000 55 -19.0482 2.00000 56 -19.0299 2.00000 57 -19.0184 2.00000 58 -19.0149 2.00000 59 -18.9942 2.00000 60 -18.9865 2.00000 61 -18.9428 2.00000 62 -18.9236 2.00000 63 -13.5597 2.00000 64 -13.5583 2.00000 65 -12.9921 2.00000 66 -12.9896 2.00000 67 -12.9324 2.00000 68 -12.9313 2.00000 69 -12.8074 2.00000 70 -12.8031 2.00000 71 -11.7865 2.00000 72 -11.7864 2.00000 73 -11.7809 2.00000 74 -11.7794 2.00000 75 -11.7538 2.00000 76 -11.7535 2.00000 77 -11.4497 2.00000 78 -11.4476 2.00000 79 -11.4173 2.00000 80 -11.4138 2.00000 81 -11.4071 2.00000 82 -11.4060 2.00000 83 -11.3724 2.00000 84 -11.3650 2.00000 85 -11.3339 2.00000 86 -11.3290 2.00000 87 -11.3053 2.00000 88 -11.3014 2.00000 89 -11.2767 2.00000 90 -11.2733 2.00000 91 -11.2730 2.00000 92 -11.2716 2.00000 93 -11.2605 2.00000 94 -11.2593 2.00000 95 -9.6120 2.00000 96 -9.4473 2.00000 97 -9.4179 2.00000 98 -9.2924 2.00000 99 -9.2461 2.00000 100 -9.0345 2.00000 101 -9.0268 2.00000 102 -8.8694 2.00000 103 -8.0444 2.00000 104 -7.9338 2.00000 105 -7.8158 2.00000 106 -7.8022 2.00000 107 -7.7857 2.00000 108 -7.7788 2.00000 109 -7.7491 2.00000 110 -7.7361 2.00000 111 -7.6861 2.00000 112 -7.6597 2.00000 113 -7.6257 2.00000 114 -7.6036 2.00000 115 -7.5600 2.00000 116 -7.5380 2.00000 117 -7.5347 2.00000 118 -7.4759 2.00000 119 -7.4658 2.00000 120 -7.4365 2.00000 121 -7.4354 2.00000 122 -7.3596 2.00000 123 -7.3317 2.00000 124 -7.2452 2.00000 125 -7.1671 2.00000 126 -7.1221 2.00000 127 -7.0791 2.00000 128 -7.0381 2.00000 129 -6.9352 2.00000 130 -6.8911 2.00000 131 -6.7865 2.00000 132 -6.7656 2.00000 133 -6.7402 2.00000 134 -6.7388 2.00000 135 -6.6835 2.00000 136 -6.6275 2.00000 137 -6.5662 2.00000 138 -6.5388 2.00000 139 -6.5114 2.00000 140 -6.4024 2.00000 141 -6.3999 2.00000 142 -6.3724 2.00000 143 -6.2457 2.00000 144 -6.2346 2.00000 145 -6.1137 2.00000 146 -6.1055 2.00000 147 -5.9177 2.00000 148 -5.8762 2.00000 149 -5.4783 2.00000 150 -5.4538 2.00000 151 -5.2463 2.00000 152 -5.1982 2.00000 153 -5.0765 2.00000 154 -5.0335 2.00000 155 -5.0105 2.00000 156 -4.9712 2.00000 157 -4.9606 2.00000 158 -4.8036 2.00000 159 -4.7323 2.00000 160 -4.6840 2.00000 161 -4.6530 2.00000 162 -4.5693 2.00000 163 -4.5360 2.00000 164 -4.5102 2.00000 165 -4.4845 2.00000 166 -4.4487 2.00000 167 -4.2919 2.00000 168 -4.2865 2.00000 169 -3.8979 2.00000 170 -3.8430 2.00000 171 -3.8154 2.00000 172 -3.7521 2.00000 173 -3.7401 2.00000 174 -3.7101 2.00000 175 -3.6503 2.00000 176 -3.6244 2.00000 177 -3.5977 2.00000 178 -3.5947 2.00000 179 -3.5435 2.00000 180 -3.4895 2.00000 181 -3.4540 2.00000 182 -3.4397 2.00000 183 -3.4115 2.00000 184 -3.3832 2.00000 185 -3.3245 2.00000 186 -3.3222 2.00000 187 -3.2989 2.00000 188 -3.2733 2.00000 189 -3.2688 2.00000 190 -3.2530 2.00000 191 -3.1608 2.00000 192 -3.1239 2.00000 193 -3.1009 2.00000 194 -3.0847 2.00000 195 -3.0491 2.00000 196 -3.0014 2.00000 197 -2.9672 2.00000 198 -2.9553 2.00000 199 -2.9485 2.00000 200 -2.9183 2.00000 201 -2.8928 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-0.001687 -0.000000 -0.000436 6.72342 0.00000 0.37612 0.001687 -0.000000 0.000436 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5228284989 eV energy without entropy= -689.5228284989 energy(sigma->0) = -689.52282850 d Force = 0.2048217E-03[-0.384E-03, 0.794E-03] d Energy = 0.2094160E-03-0.459E-05 d Force =-0.2115771E+01[-0.211E+01,-0.212E+01] d Ewald =-0.2556543E+01 0.441E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4472210E-02 (-0.1137678E+00) number of electron 559.9999988 magnetization augmentation part 35.0836016 magnetization free energy = -0.677172977468E+03 energy without entropy= -0.677172977468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2014735E-02 (-0.2591114E-02) number of electron 559.9999988 magnetization augmentation part 35.0895773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1457 1.1457 free energy = -0.677174992203E+03 energy without entropy= -0.677174992203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2569185E-03 (-0.6465918E-04) number of electron 559.9999988 magnetization augmentation part 35.0895773 magnetization free energy = -0.677174735284E+03 energy without entropy= -0.677174735284E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5644 2 -35.5644 3 -35.1802 4 -35.1802 5 -35.0585 6 -35.0585 7 -35.0585 8 -35.0585 9 -39.0364 10 -39.2191 11 -39.0468 12 -39.0468 13 -39.0633 14 -39.0633 15 -39.0633 16 -39.0633 17 -95.1301 18 -95.1301 19 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0.00000 328 8.3183 0.00000 329 8.3954 0.00000 330 8.4135 0.00000 331 8.4471 0.00000 332 8.4777 0.00000 333 8.5024 0.00000 334 8.5026 0.00000 335 8.5037 0.00000 336 8.5394 0.00000 337 8.6004 0.00000 338 8.6070 0.00000 339 8.6690 0.00000 340 8.6806 0.00000 341 8.7164 0.00000 342 8.7513 0.00000 343 8.7527 0.00000 344 8.7897 0.00000 345 8.8328 0.00000 346 8.8554 0.00000 347 8.8624 0.00000 348 8.8981 0.00000 349 8.9217 0.00000 350 8.9915 0.00000 351 9.0168 0.00000 352 9.0753 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2800 2.00000 2 -28.2799 2.00000 3 -27.9126 2.00000 4 -27.9126 2.00000 5 -27.7877 2.00000 6 -27.7877 2.00000 7 -27.7804 2.00000 8 -27.7804 2.00000 9 -23.5436 2.00000 10 -23.5360 2.00000 11 -23.4862 2.00000 12 -23.4813 2.00000 13 -23.2838 2.00000 14 -23.2767 2.00000 15 -23.2185 2.00000 16 -23.2145 2.00000 17 -20.0442 2.00000 18 -20.0180 2.00000 19 -19.9494 2.00000 20 -19.9318 2.00000 21 -19.8833 2.00000 22 -19.8795 2.00000 23 -19.8458 2.00000 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15.26674 2.00378 6.20338 0.019417 0.050176 -0.014773 25.24472 5.97010 6.03599 0.019417 -0.050176 -0.014773 13.68438 5.97010 2.89056 -0.019417 -0.050176 0.014773 22.70550 3.18179 2.36372 0.000215 0.018338 -0.000630 16.22360 3.18179 6.56282 -0.000215 0.018338 0.000630 6.24563 4.79209 6.73021 -0.000215 -0.018338 0.000630 12.72753 4.79209 2.53111 0.000215 -0.018338 -0.000630 13.23592 0.00000 7.62342 0.000999 -0.000000 -0.030879 5.73724 0.00000 1.63790 -0.000999 -0.000000 0.030879 12.25049 0.00000 8.88530 -0.004675 -0.000000 -0.011815 6.72267 0.00000 0.37602 0.004675 -0.000000 0.011815 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5322927330 eV energy without entropy= -689.5322927330 energy(sigma->0) = -689.53229273 d Force = 0.9470453E-02[ 0.720E-02, 0.117E-01] d Energy = 0.9464234E-02 0.622E-05 d Force =-0.1815121E+01[-0.181E+01,-0.183E+01] d Ewald = 0.1230052E+00-0.194E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009464 1 .order -0.009740 -0.011927 -0.007553 (g-gl).g = 0.476E-01 g.g = 0.552E-01 gl.gl = 0.115E+00 g(Force) = 0.535E-01 g(Stress)= 0.170E-02 ortho = 0.609E-02 gamma = 0.41435 trial = 0.20649 opt step = 0.56308 (harmonic = 0.56308) maximal distance =0.02486684 next E = -689.539090 (d E = -0.01626) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4894690E-02 (-0.3349737E+00) number of electron 559.9999999 magnetization augmentation part 35.0843650 magnetization free energy = -0.677170097513E+03 energy without entropy= -0.677170097513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5407171E-02 (-0.7242849E-02) number of electron 559.9999999 magnetization augmentation part 35.0940656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 1.1687 free energy = -0.677175504684E+03 energy without entropy= -0.677175504684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7789599E-03 (-0.2223202E-03) number of electron 559.9999999 magnetization augmentation part 35.0940656 magnetization free energy = -0.677174725724E+03 energy without entropy= -0.677174725724E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5596 2 -35.5596 3 -35.1704 4 -35.1704 5 -35.0555 6 -35.0555 7 -35.0555 8 -35.0555 9 -39.0458 10 -39.1793 11 -39.0326 12 -39.0326 13 -39.0723 14 -39.0723 15 -39.0723 16 -39.0723 17 -95.1251 18 -95.1251 19 -95.1251 20 -95.1251 21 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-0.017646 25.24380 5.96738 6.03987 0.020241 -0.064416 -0.017646 13.68324 5.96738 2.89228 -0.020241 -0.064416 0.017646 22.70391 3.18242 2.36536 0.069084 0.000365 0.040316 16.22313 3.18242 6.56678 -0.069084 0.000365 -0.040316 6.24596 4.78778 6.73307 -0.069084 -0.000365 -0.040316 12.72674 4.78778 2.53165 0.069084 -0.000365 0.040316 13.23796 0.00000 7.62604 -0.102498 0.000000 -0.007419 5.73474 0.00000 1.63869 0.102498 0.000000 0.007419 12.25133 0.00000 8.88889 -0.009871 0.000000 -0.033811 6.72138 0.00000 0.37584 0.009871 0.000000 0.033811 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5383699443 eV energy without entropy= -689.5383699443 energy(sigma->0) = -689.53836994 d Force = 0.5740041E-02[-0.945E-03, 0.124E-01] d Energy = 0.6077211E-02-0.337E-03 d Force =-0.3087663E+01[-0.306E+01,-0.312E+01] d Ewald = 0.2636574E+00-0.335E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2460788E-02 (-0.1767050E+00) number of electron 560.0000003 magnetization augmentation part 35.0931807 magnetization free energy = -0.677177965472E+03 energy without entropy= -0.677177965472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2566990E-02 (-0.3630876E-02) number of electron 560.0000003 magnetization augmentation part 35.1003089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 1.1408 free energy = -0.677180532462E+03 energy without entropy= -0.677180532462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2910983E-03 (-0.1193845E-03) number of electron 560.0000003 magnetization augmentation part 35.1003089 magnetization free energy = -0.677180241364E+03 energy without entropy= -0.677180241364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5532 2 -35.5532 3 -35.1661 4 -35.1661 5 -35.0530 6 -35.0530 7 -35.0530 8 -35.0530 9 -39.0452 10 -39.1682 11 -39.0239 12 -39.0239 13 -39.0786 14 -39.0786 15 -39.0786 16 -39.0786 17 -95.1215 18 -95.1215 19 -95.1215 20 -95.1215 21 -94.8758 22 -94.8758 23 -94.8758 24 -94.8758 25 -93.8851 26 -93.8851 27 -93.3846 28 -93.3846 29 -93.2022 30 -93.2022 31 -93.2022 32 -93.2022 33 -74.4544 34 -74.4544 35 -74.4544 36 -74.4544 37 -74.6156 38 -74.6156 39 -74.6156 40 -74.6156 41 -74.6227 42 -74.6227 43 -74.6227 44 -74.6227 45 -74.8067 46 -74.8067 47 -74.8067 48 -74.8067 49 -74.6114 50 -74.6114 51 -74.6114 52 -74.6114 53 -74.5320 54 -74.5320 55 -74.5320 56 -74.5320 57 -74.6925 58 -74.6924 59 -74.6925 60 -74.6924 61 -74.1954 62 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0.711E-14 0.598E-12 0.308E-10 -.617E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47822 0.00000 3.83319 0.005322 0.000000 -0.011590 5.49238 0.00000 5.43494 -0.005322 0.000000 0.011590 2.85237 0.00000 8.79543 -0.004537 0.000000 0.013250 16.11823 0.00000 0.47270 0.004537 0.000000 -0.013250 23.04403 4.88449 7.68834 -0.006494 0.007021 -0.013679 15.87797 4.88449 1.24857 0.006494 0.007021 0.013679 5.90227 3.08264 1.41418 0.006494 -0.007021 0.013679 13.06833 3.08264 7.85395 -0.006494 -0.007021 -0.013679 9.48530 0.00000 4.63406 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49745 3.98357 4.71687 0.000000 0.000000 -0.000000 14.47315 3.98357 4.55126 0.000000 0.000000 -0.000000 19.74491 3.99866 2.06869 -0.004518 0.000489 0.012557 19.17709 3.99866 6.86823 0.004518 0.000489 -0.012557 9.20139 3.96847 7.03383 0.004518 -0.000489 -0.012557 9.76921 3.96847 2.23430 -0.004518 -0.000489 0.012557 21.37933 5.23368 4.61067 0.030016 -0.011474 0.039033 17.54267 5.23368 4.32624 -0.030016 -0.011474 -0.039033 7.56697 2.73345 4.49185 -0.030016 0.011474 -0.039033 11.40363 2.73345 4.77628 0.030016 0.011474 0.039033 17.05271 2.74485 9.19760 0.002340 -0.127243 0.067517 21.86929 2.74485 -0.26069 -0.002340 -0.127243 -0.067517 11.89359 5.22228 -0.09508 -0.002340 0.127243 -0.067517 7.07701 5.22228 9.36321 0.002340 0.127243 0.067517 3.92257 0.00000 2.47285 0.010492 0.000000 0.032902 15.04803 0.00000 6.79527 -0.010492 0.000000 -0.032902 2.16139 0.00000 5.67245 0.013796 0.000000 0.007114 16.80921 0.00000 3.59568 -0.013796 0.000000 -0.007114 23.51340 6.18020 0.90150 0.004593 -0.007467 0.016085 15.40860 6.18020 8.03541 -0.004593 -0.007467 -0.016085 5.43290 1.78694 8.20102 -0.004593 0.007467 -0.016085 13.53770 1.78694 1.06711 0.004593 0.007467 0.016085 20.44133 3.85200 8.45456 -0.007044 0.042980 -0.014007 18.48068 3.85200 0.48235 0.007044 0.042980 0.014007 8.50498 4.11514 0.64796 0.007044 -0.042980 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-0.031959 6.71999 0.00000 0.37613 0.008176 0.000000 0.031959 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5488898370 eV energy without entropy= -689.5488898370 energy(sigma->0) = -689.54888984 d Force = 0.9995693E-02[ 0.778E-02, 0.122E-01] d Energy = 0.1051989E-01-0.524E-03 d Force =-0.2903324E+01[-0.288E+01,-0.292E+01] d Ewald =-0.4480541E+00-0.246E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010520 1 .order -0.010589 -0.012914 -0.008265 (g-gl).g = 0.549E-01 g.g = 0.531E-01 gl.gl = 0.552E-01 g(Force) = 0.519E-01 g(Stress)= 0.123E-02 ortho =-0.103E-02 gamma = 0.99470 trial = 0.24774 opt step = 0.68813 (harmonic = 0.68813) maximal distance =0.03204609 next E = -689.556305 (d E = -0.01794) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1028023E-01 (-0.5592583E+00) number of electron 560.0000014 magnetization augmentation part 35.0948896 magnetization free energy = -0.677170252233E+03 energy without entropy= -0.677170252233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8338623E-02 (-0.1162610E-01) number of electron 560.0000014 magnetization augmentation part 35.1086768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 1.1364 free energy = -0.677178590857E+03 energy without entropy= -0.677178590857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9899281E-03 (-0.3852322E-03) number of electron 560.0000014 magnetization augmentation part 35.1086768 magnetization free energy = -0.677177600929E+03 energy without entropy= -0.677177600929E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5385 2 -35.5385 3 -35.1634 4 -35.1634 5 -35.0441 6 -35.0441 7 -35.0441 8 -35.0441 9 -39.0312 10 -39.1807 11 -39.0130 12 -39.0130 13 -39.0817 14 -39.0817 15 -39.0817 16 -39.0817 17 -95.1097 18 -95.1097 19 -95.1097 20 -95.1097 21 -94.8777 22 -94.8776 23 -94.8777 24 -94.8776 25 -93.8780 26 -93.8780 27 -93.3786 28 -93.3786 29 -93.1958 30 -93.1958 31 -93.1958 32 -93.1958 33 -74.4471 34 -74.4471 35 -74.4471 36 -74.4471 37 -74.6258 38 -74.6258 39 -74.6258 40 -74.6258 41 -74.6316 42 -74.6316 43 -74.6316 44 -74.6316 45 -74.7794 46 -74.7794 47 -74.7794 48 -74.7794 49 -74.6519 50 -74.6519 51 -74.6519 52 -74.6519 53 -74.5323 54 -74.5323 55 -74.5323 56 -74.5323 57 -74.6689 58 -74.6688 59 -74.6689 60 -74.6688 61 -74.1797 62 -74.1797 63 -74.1797 64 -74.1797 65 -75.1165 66 -75.1165 67 -74.7538 68 -74.7538 69 -75.0811 70 -75.0811 71 -75.0811 72 -75.0811 73 -74.9049 74 -74.9049 75 -74.9049 76 -74.9049 77 -75.2336 78 -75.2336 79 -75.2336 80 -75.2336 81 -75.0832 82 -75.0832 83 -75.0832 84 -75.0832 85 -74.9704 86 -74.9704 87 -38.6281 88 -38.6281 89 -39.0088 90 -39.0088 91 -37.9253 92 -37.9253 93 -38.7974 94 -38.7974 95 -38.1992 96 -38.1992 97 -38.1992 98 -38.1992 99 -38.5639 100 -38.5640 101 -38.5639 102 -38.5640 103 -38.3719 104 -38.3718 105 -38.3719 106 -38.3718 107 -38.4951 108 -38.4951 109 -38.4951 110 -38.4951 111 -39.0117 112 -39.0117 113 -39.0117 114 -39.0117 115 -38.7154 116 -38.7153 117 -38.7154 118 -38.7153 119 -38.6118 120 -38.6117 121 -38.6118 122 -38.6117 123 -38.4325 124 -38.4325 125 -38.4325 126 -38.4325 127 -38.4760 128 -38.4760 129 -38.6285 130 -38.6285 E-fermi : -0.2198 XC(G=0): -8.5483 alpha+bet : -7.7384 Fermi energy: -0.2198238820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2545 2.00000 2 -28.2545 2.00000 3 -27.8964 2.00000 4 -27.8963 2.00000 5 -27.7735 2.00000 6 -27.7735 2.00000 7 -27.7663 2.00000 8 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----------------------------------------------------------------------------------- 13.47656 0.00000 3.83511 -0.000528 -0.000000 -0.007126 5.49031 0.00000 5.43906 0.000528 -0.000000 0.007126 2.85114 0.00000 8.79940 0.010635 -0.000000 0.013804 16.11573 0.00000 0.47477 -0.010635 -0.000000 -0.013804 23.03910 4.88065 7.69340 -0.002041 0.010275 -0.010047 15.87394 4.88065 1.25199 0.002041 0.010275 0.010047 5.90085 3.08103 1.41638 0.002041 -0.010275 0.010047 13.06601 3.08103 7.85779 -0.002041 -0.010275 -0.010047 9.48343 0.00000 4.63709 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49689 3.98084 4.71928 0.000000 -0.000000 0.000000 14.46998 3.98084 4.55489 0.000000 -0.000000 0.000000 19.74141 3.99687 2.07107 -0.010342 -0.003108 0.011561 19.17163 3.99687 6.87431 0.010342 -0.003108 -0.011561 9.19855 3.96482 7.03870 0.010342 0.003108 -0.011561 9.76832 3.96482 2.23547 -0.010342 0.003108 0.011561 21.37270 5.22861 4.61629 0.104191 0.128506 -0.003139 17.54034 5.22861 4.32909 -0.104191 0.128506 0.003139 7.56725 2.73307 4.49349 -0.104191 -0.128506 0.003139 11.39961 2.73307 4.78069 0.104191 -0.128506 -0.003139 17.05173 2.74280 9.20494 -0.095060 0.051245 -0.003258 21.86131 2.74280 -0.25956 0.095060 0.051245 0.003258 11.88822 5.21889 -0.09517 0.095060 -0.051245 0.003258 7.07864 5.21889 9.36934 -0.095060 -0.051245 -0.003258 3.92268 0.00000 2.47617 0.003974 -0.000000 0.025731 15.04419 0.00000 6.79800 -0.003974 -0.000000 -0.025731 2.16244 0.00000 5.67422 0.015142 -0.000000 0.010737 16.80443 0.00000 3.59995 -0.015142 -0.000000 -0.010737 23.50982 6.17577 0.90503 -0.003541 -0.008643 0.007870 15.40322 6.17577 8.04036 0.003541 -0.008643 -0.007870 5.43013 1.78591 8.20475 0.003541 0.008643 -0.007870 13.53674 1.78591 1.06942 -0.003541 0.008643 0.007870 20.43808 3.85422 8.46134 -0.039679 0.000828 0.006333 18.47497 3.85422 0.48405 0.039679 0.000828 -0.006333 8.50188 4.10746 0.64844 0.039679 -0.000828 -0.006333 10.46499 4.10746 8.62573 -0.039679 -0.000828 0.006333 20.99194 4.12232 3.71716 -0.105481 -0.094960 -0.107109 17.92110 4.12232 5.22823 0.105481 -0.094960 0.107109 7.94801 3.83936 5.39262 0.105481 0.094960 0.107109 11.01885 3.83936 3.88155 -0.105481 0.094960 -0.107109 20.77744 5.03557 5.94978 -0.098379 -0.030028 0.099726 18.13561 5.03557 2.99561 0.098379 -0.030028 -0.099726 8.16252 2.92611 3.16000 0.098379 0.030028 -0.099726 10.80435 2.92611 6.11417 -0.098379 0.030028 0.099726 20.93098 6.53920 4.01975 -0.068570 0.020607 -0.003168 17.98206 6.53920 4.92563 0.068570 0.020607 0.003168 8.00897 1.42248 5.09003 0.068570 -0.020607 0.003168 10.95789 1.42248 4.18415 -0.068570 -0.020607 -0.003168 20.35349 1.44423 8.77290 -0.044023 -0.022516 -0.000910 18.55955 1.44423 0.17248 0.044023 -0.022516 0.000910 8.58646 6.51746 0.33688 0.044023 0.022516 0.000910 10.38040 6.51746 8.93730 -0.044023 0.022516 -0.000910 21.32706 2.96255 1.11362 -0.025289 -0.033329 0.010556 17.58598 2.96255 7.83176 0.025289 -0.033329 -0.010556 7.61289 4.99913 7.99616 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0.37665 0.005121 -0.000000 0.029816 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5549848824 eV energy without entropy= -689.5549848824 energy(sigma->0) = -689.55498488 d Force = 0.5489821E-02[-0.286E-02, 0.138E-01] d Energy = 0.6095045E-02-0.605E-03 d Force =-0.5063338E+01[-0.500E+01,-0.513E+01] d Ewald =-0.6903412E+00-0.437E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2772244E-02 (-0.2574755E+00) number of electron 560.0000019 magnetization augmentation part 35.1043041 magnetization free energy = -0.677181363101E+03 energy without entropy= -0.677181363101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4203518E-02 (-0.5323793E-02) number of electron 560.0000019 magnetization augmentation part 35.1049118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1242 1.1242 free energy = -0.677185566619E+03 energy without entropy= -0.677185566619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5160750E-03 (-0.1346208E-03) number of electron 560.0000019 magnetization augmentation part 35.1049118 magnetization free energy = -0.677185050544E+03 energy without entropy= -0.677185050544E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5341 2 -35.5341 3 -35.1696 4 -35.1696 5 -35.0446 6 -35.0446 7 -35.0446 8 -35.0446 9 -39.0292 10 -39.1912 11 -39.0121 12 -39.0121 13 -39.0799 14 -39.0799 15 -39.0799 16 -39.0799 17 -95.1113 18 -95.1113 19 -95.1113 20 -95.1113 21 -94.8845 22 -94.8845 23 -94.8845 24 -94.8845 25 -93.8778 26 -93.8778 27 -93.3783 28 -93.3783 29 -93.1910 30 -93.1910 31 -93.1910 32 -93.1910 33 -74.4444 34 -74.4444 35 -74.4444 36 -74.4444 37 -74.6126 38 -74.6126 39 -74.6126 40 -74.6126 41 -74.6289 42 -74.6289 43 -74.6289 44 -74.6289 45 -74.7854 46 -74.7854 47 -74.7854 48 -74.7854 49 -74.6682 50 -74.6682 51 -74.6682 52 -74.6682 53 -74.5267 54 -74.5267 55 -74.5267 56 -74.5267 57 -74.6804 58 -74.6804 59 -74.6804 60 -74.6804 61 -74.1856 62 -74.1856 63 -74.1856 64 -74.1856 65 -75.1152 66 -75.1152 67 -74.7512 68 -74.7512 69 -75.0788 70 -75.0788 71 -75.0788 72 -75.0788 73 -74.9026 74 -74.9026 75 -74.9026 76 -74.9026 77 -75.2319 78 -75.2319 79 -75.2319 80 -75.2319 81 -75.0835 82 -75.0835 83 -75.0835 84 -75.0835 85 -74.9689 86 -74.9689 87 -38.6193 88 -38.6193 89 -38.9883 90 -38.9883 91 -37.9205 92 -37.9205 93 -38.8062 94 -38.8062 95 -38.2200 96 -38.2200 97 -38.2200 98 -38.2200 99 -38.5585 100 -38.5586 101 -38.5585 102 -38.5586 103 -38.3759 104 -38.3758 105 -38.3759 106 -38.3758 107 -38.4773 108 -38.4774 109 -38.4773 110 -38.4774 111 -38.9857 112 -38.9856 113 -38.9857 114 -38.9856 115 -38.6870 116 -38.6868 117 -38.6870 118 -38.6868 119 -38.6040 120 -38.6039 121 -38.6040 122 -38.6039 123 -38.4471 124 -38.4471 125 -38.4471 126 -38.4471 127 -38.4962 128 -38.4962 129 -38.6317 130 -38.6317 E-fermi : -0.1009 XC(G=0): -8.5487 alpha+bet : -7.7384 Fermi energy: -0.1009450029 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2500 2.00000 2 -28.2500 2.00000 3 -27.9023 2.00000 4 -27.9023 2.00000 5 -27.7738 2.00000 6 -27.7738 2.00000 7 -27.7667 2.00000 8 -27.7666 2.00000 9 -23.5651 2.00000 10 -23.5560 2.00000 11 -23.5064 2.00000 12 -23.5031 2.00000 13 -23.2958 2.00000 14 -23.2895 2.00000 15 -23.2307 2.00000 16 -23.2258 2.00000 17 -20.0354 2.00000 18 -20.0118 2.00000 19 -19.9547 2.00000 20 -19.9398 2.00000 21 -19.8786 2.00000 22 -19.8634 2.00000 23 -19.8348 2.00000 24 -19.8275 2.00000 25 -19.7723 2.00000 26 -19.7682 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2.16368 0.00000 5.67683 0.012870 0.000000 0.013388 16.80261 0.00000 3.60400 -0.012870 0.000000 -0.013388 23.50933 6.17325 0.90851 -0.007364 -0.008298 0.001614 15.40131 6.17325 8.04580 0.007364 -0.008298 -0.001614 5.42914 1.78548 8.20906 0.007364 0.008298 -0.001614 13.53715 1.78548 1.07177 -0.007364 0.008298 0.001614 20.43741 3.85592 8.46842 -0.037474 -0.024101 0.032069 18.47324 3.85592 0.48589 0.037474 -0.024101 -0.032069 8.50106 4.10281 0.64915 0.037474 0.024101 -0.032069 10.46523 4.10281 8.63168 -0.037474 0.024101 0.032069 20.98952 4.11967 3.72112 -0.080328 -0.034172 -0.042890 17.92112 4.11967 5.23318 0.080328 -0.034172 0.042890 7.94895 3.83906 5.39645 0.080328 0.034172 0.042890 11.01734 3.83906 3.88438 -0.080328 0.034172 -0.042890 20.77578 5.03375 5.95651 -0.067641 -0.012754 0.036963 18.13486 5.03375 2.99780 0.067641 -0.012754 -0.036963 8.16268 2.92498 3.16106 0.067641 0.012754 -0.036963 10.80361 2.92498 6.11977 -0.067641 0.012754 0.036963 20.93036 6.53736 4.02373 -0.067698 0.018398 0.007701 17.98029 6.53736 4.93058 0.067698 0.018398 -0.007701 8.00811 1.42137 5.09384 0.067698 -0.018398 -0.007701 10.95818 1.42137 4.18699 -0.067698 -0.018398 0.007701 20.35314 1.44544 8.77597 -0.061523 -0.050726 -0.005823 18.55750 1.44544 0.17834 0.061523 -0.050726 0.005823 8.58532 6.51329 0.34160 0.061523 0.050726 0.005823 10.38097 6.51329 8.93923 -0.061523 0.050726 -0.005823 21.32460 2.96045 1.11730 0.002786 -0.050819 -0.072873 17.58604 2.96045 7.83700 -0.002786 -0.050819 0.072873 7.61387 4.99828 8.00026 -0.002786 0.050819 0.072873 11.35242 4.99828 1.28056 0.002786 0.050819 -0.072873 22.85480 5.31268 4.74181 0.109542 -0.020722 0.009505 16.05584 5.31268 4.21250 -0.109542 -0.020722 -0.009505 6.08367 2.64605 4.37576 -0.109542 0.020722 -0.009505 12.88262 2.64605 4.90507 0.109542 0.020722 0.009505 3.38254 2.66431 0.08787 0.054498 0.003111 0.015281 15.58375 2.66431 9.19296 -0.054498 0.003111 -0.015281 25.55592 5.29441 9.02969 -0.054498 -0.003111 -0.015281 13.35472 5.29441 -0.07539 0.054498 -0.003111 0.015281 0.81394 0.00000 1.92771 0.023655 0.000000 -0.041326 18.15235 0.00000 7.35312 -0.023655 0.000000 0.041326 10.04539 0.00000 6.57498 -0.043567 0.000000 0.083764 8.92090 0.00000 2.70585 0.043567 0.000000 -0.083764 3.61381 2.70510 6.08007 -0.043098 -0.054574 -0.004870 15.35248 2.70510 3.20076 0.043098 -0.054574 0.004870 25.32466 5.25363 3.03750 0.043098 0.054574 0.004870 13.58599 5.25363 5.91681 -0.043098 0.054574 -0.004870 20.49535 5.81967 1.40867 0.002289 -0.051928 -0.076607 18.41529 5.81967 7.54563 -0.002289 -0.051928 0.076607 8.44311 2.13906 7.70889 -0.002289 0.051928 0.076607 10.52317 2.13906 1.57194 0.002289 0.051928 -0.076607 19.74709 2.11618 6.15003 -0.010996 0.098994 0.044092 19.16356 2.11618 2.80427 0.010996 0.098994 -0.044092 9.19138 5.84255 2.96753 0.010996 -0.098994 -0.044092 9.77491 5.84255 6.31329 -0.010996 -0.098994 0.044092 3.59732 2.97952 3.16648 0.035501 0.054051 0.021452 15.36897 2.97952 6.11435 -0.035501 0.054051 -0.021452 25.34114 4.97921 5.95109 -0.035501 -0.054051 -0.021452 13.56950 4.97921 3.00321 0.035501 -0.054051 0.021452 12.28271 0.00000 7.92233 -0.019917 0.000000 0.006877 6.68358 0.00000 1.35850 0.019917 0.000000 -0.006877 1.79321 0.00000 2.03839 -0.017167 0.000000 -0.005333 17.17308 0.00000 7.24243 0.017167 0.000000 0.005333 0.45586 0.00000 2.83222 -0.048304 0.000000 -0.042034 18.51043 0.00000 6.44861 0.048304 0.000000 0.042034 10.94892 0.00000 7.00322 -0.039073 0.000000 -0.023544 8.01737 0.00000 2.27761 0.039073 0.000000 0.023544 9.42194 0.00000 7.32030 0.010978 0.000000 0.011562 9.54435 0.00000 1.96053 -0.010978 0.000000 -0.011562 4.20950 2.39399 6.82967 0.002516 -0.007675 -0.008939 14.75679 2.39399 2.45116 -0.002516 -0.007675 0.008939 24.72897 5.56474 2.28790 -0.002516 0.007675 0.008939 14.18167 5.56474 6.66641 0.002516 0.007675 -0.008939 3.05881 1.92217 5.82736 0.045222 0.029195 0.031895 15.90748 1.92217 3.45346 -0.045222 0.029195 -0.031895 25.87966 6.03656 3.29020 -0.045222 -0.029195 -0.031895 13.03098 6.03656 5.66410 0.045222 -0.029195 0.031895 21.32304 5.73663 0.87986 0.009586 0.011710 0.027248 17.58760 5.73663 8.07444 -0.009586 0.011710 -0.027248 7.61542 2.22210 8.23770 -0.009586 -0.011710 -0.027248 11.35087 2.22210 1.04313 0.009586 -0.011710 0.027248 20.80036 6.22253 2.25966 -0.099047 0.045223 -0.009179 18.11028 6.22253 6.69464 0.099047 0.045223 0.009179 8.13810 1.73620 6.85791 0.099047 -0.045223 0.009179 10.82819 1.73620 2.42292 -0.099047 -0.045223 -0.009179 20.44045 1.97193 5.48051 0.061390 -0.000351 -0.039268 18.47020 1.97193 3.47379 -0.061390 -0.000351 0.039268 8.49802 5.98680 3.63705 -0.061390 0.000351 0.039268 10.46827 5.98680 5.64377 0.061390 0.000351 -0.039268 20.04452 1.64784 6.96820 0.034935 -0.003025 -0.007008 18.86612 1.64784 1.98610 -0.034935 -0.003025 0.007008 8.89395 6.31089 2.14936 -0.034935 0.003025 0.007008 10.07234 6.31089 7.13146 0.034935 0.003025 -0.007008 3.70306 2.00229 3.06336 -0.015662 -0.031222 0.002651 15.26323 2.00229 6.21747 0.015662 -0.031222 -0.002651 25.23541 5.95644 6.05421 0.015662 0.031222 -0.002651 13.67524 5.95644 2.90009 -0.015662 0.031222 0.002651 22.69686 3.18351 2.37395 -0.010397 0.008514 -0.006397 16.21378 3.18351 6.58036 0.010397 0.008514 0.006397 6.24160 4.77522 6.74362 0.010397 -0.008514 0.006397 12.72469 4.77522 2.53721 -0.010397 -0.008514 -0.006397 13.23395 0.00000 7.63832 -0.031798 0.000000 -0.016159 5.73234 0.00000 1.64251 0.031798 0.000000 0.016159 12.24977 0.00000 8.90313 0.000158 0.000000 -0.018282 6.71652 0.00000 0.37770 -0.000158 0.000000 0.018282 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5642401455 eV energy without entropy= -689.5642401455 energy(sigma->0) = -689.56424015 d Force = 0.8995321E-02[ 0.622E-02, 0.118E-01] d Energy = 0.9255263E-02-0.260E-03 d Force = 0.4249826E+01[ 0.426E+01, 0.424E+01] d Ewald = 0.4576409E+01-0.327E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009255 1 .order -0.009482 -0.012615 -0.006348 (g-gl).g = 0.585E-01 g.g = 0.555E-01 gl.gl = 0.531E-01 g(Force) = 0.530E-01 g(Stress)= 0.252E-02 ortho =-0.579E-02 gamma = 1.09980 trial = 0.25673 opt step = 0.51677 (harmonic = 0.51677) maximal distance =0.02806598 next E = -689.567681 (d E = -0.01270) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4066179E-02 (-0.2628699E+00) number of electron 560.0000023 magnetization augmentation part 35.0934795 magnetization free energy = -0.677181500440E+03 energy without entropy= -0.677181500440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4409451E-02 (-0.5447133E-02) number of electron 560.0000023 magnetization augmentation part 35.0954674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 1.1128 free energy = -0.677185909890E+03 energy without entropy= -0.677185909890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5251153E-03 (-0.1185602E-03) number of electron 560.0000023 magnetization augmentation part 35.0954674 magnetization free energy = -0.677185384775E+03 energy without entropy= -0.677185384775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5324 2 -35.5324 3 -35.1721 4 -35.1721 5 -35.0441 6 -35.0441 7 -35.0441 8 -35.0441 9 -39.0355 10 -39.1928 11 -39.0164 12 -39.0164 13 -39.0716 14 -39.0716 15 -39.0716 16 -39.0716 17 -95.1152 18 -95.1152 19 -95.1152 20 -95.1152 21 -94.8858 22 -94.8858 23 -94.8858 24 -94.8858 25 -93.8783 26 -93.8783 27 -93.3774 28 -93.3774 29 -93.1859 30 -93.1859 31 -93.1859 32 -93.1859 33 -74.4382 34 -74.4382 35 -74.4382 36 -74.4382 37 -74.6009 38 -74.6009 39 -74.6009 40 -74.6009 41 -74.6275 42 -74.6275 43 -74.6275 44 -74.6275 45 -74.7933 46 -74.7933 47 -74.7933 48 -74.7933 49 -74.6819 50 -74.6819 51 -74.6819 52 -74.6819 53 -74.5187 54 -74.5187 55 -74.5187 56 -74.5187 57 -74.6938 58 -74.6938 59 -74.6938 60 -74.6938 61 -74.1895 62 -74.1895 63 -74.1895 64 -74.1895 65 -75.1099 66 -75.1099 67 -74.7549 68 -74.7549 69 -75.0818 70 -75.0818 71 -75.0818 72 -75.0818 73 -74.9007 74 -74.9007 75 -74.9007 76 -74.9007 77 -75.2237 78 -75.2237 79 -75.2237 80 -75.2237 81 -75.0855 82 -75.0855 83 -75.0855 84 -75.0855 85 -74.9721 86 -74.9721 87 -38.6071 88 -38.6071 89 -38.9638 90 -38.9638 91 -37.9199 92 -37.9199 93 -38.8139 94 -38.8139 95 -38.2424 96 -38.2424 97 -38.2424 98 -38.2424 99 -38.5547 100 -38.5548 101 -38.5547 102 -38.5548 103 -38.3760 104 -38.3760 105 -38.3760 106 -38.3760 107 -38.4628 108 -38.4628 109 -38.4628 110 -38.4628 111 -38.9582 112 -38.9582 113 -38.9582 114 -38.9582 115 -38.6549 116 -38.6549 117 -38.6549 118 -38.6549 119 -38.6000 120 -38.5999 121 -38.6000 122 -38.5999 123 -38.4609 124 -38.4609 125 -38.4609 126 -38.4609 127 -38.5177 128 -38.5177 129 -38.6363 130 -38.6363 E-fermi : -0.1032 XC(G=0): -8.5492 alpha+bet : -7.7383 Fermi energy: -0.1032110748 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2485 2.00000 2 -28.2485 2.00000 3 -27.9050 2.00000 4 -27.9050 2.00000 5 -27.7734 2.00000 6 -27.7733 2.00000 7 -27.7663 2.00000 8 -27.7662 2.00000 9 -23.5566 2.00000 10 -23.5474 2.00000 11 -23.4981 2.00000 12 -23.4947 2.00000 13 -23.2907 2.00000 14 -23.2843 2.00000 15 -23.2256 2.00000 16 -23.2207 2.00000 17 -20.0127 2.00000 18 -19.9898 2.00000 19 -19.9304 2.00000 20 -19.9190 2.00000 21 -19.8836 2.00000 22 -19.8665 2.00000 23 -19.8367 2.00000 24 -19.8274 2.00000 25 -19.7757 2.00000 26 -19.7715 2.00000 27 -19.7325 2.00000 28 -19.7203 2.00000 29 -19.6985 2.00000 30 -19.6937 2.00000 31 -19.6920 2.00000 32 -19.6753 2.00000 33 -19.6715 2.00000 34 -19.6645 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3.18397 6.58572 0.053707 0.018701 0.028552 6.24058 4.77176 6.74783 0.053707 -0.018701 0.028552 12.72512 4.77176 2.53973 -0.053707 -0.018701 -0.028552 13.23290 0.00000 7.64346 0.030490 0.000000 -0.027405 5.73281 0.00000 1.64411 -0.030490 0.000000 0.027405 12.25020 0.00000 8.90881 0.005245 0.000000 -0.006764 6.71551 0.00000 0.37876 -0.005245 0.000000 0.006764 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5663415532 eV energy without entropy= -689.5663415532 energy(sigma->0) = -689.56634155 d Force = 0.2868816E-02[-0.563E-03, 0.630E-02] d Energy = 0.2101408E-02 0.767E-03 d Force = 0.4330984E+01[ 0.434E+01, 0.432E+01] d Ewald = 0.4664392E+01-0.333E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2960923E-02 (-0.2919311E+00) number of electron 560.0000028 magnetization augmentation part 35.0888298 magnetization free energy = -0.677188870813E+03 energy without entropy= -0.677188870813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5186804E-02 (-0.6498693E-02) number of electron 560.0000028 magnetization augmentation part 35.0888237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 1.1587 free energy = -0.677194057617E+03 energy without entropy= -0.677194057617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.6578173E-03 (-0.1678972E-03) number of electron 560.0000028 magnetization augmentation part 35.0888237 magnetization free energy = -0.677193399800E+03 energy without entropy= -0.677193399800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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7.8212 0.00000 313 7.8513 0.00000 314 7.9549 0.00000 315 7.9616 0.00000 316 7.9765 0.00000 317 7.9899 0.00000 318 7.9903 0.00000 319 8.0070 0.00000 320 8.0527 0.00000 321 8.0883 0.00000 322 8.1246 0.00000 323 8.1356 0.00000 324 8.2126 0.00000 325 8.2594 0.00000 326 8.2735 0.00000 327 8.2892 0.00000 328 8.3293 0.00000 329 8.4180 0.00000 330 8.4383 0.00000 331 8.4506 0.00000 332 8.4844 0.00000 333 8.5121 0.00000 334 8.5193 0.00000 335 8.5270 0.00000 336 8.5597 0.00000 337 8.6048 0.00000 338 8.6120 0.00000 339 8.6901 0.00000 340 8.6961 0.00000 341 8.7157 0.00000 342 8.7288 0.00000 343 8.7700 0.00000 344 8.7858 0.00000 345 8.8193 0.00000 346 8.8638 0.00000 347 8.8681 0.00000 348 8.9065 0.00000 349 8.9634 0.00000 350 8.9890 0.00000 351 9.0415 0.00000 352 9.0789 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2484 2.00000 2 -28.2484 2.00000 3 -27.9025 2.00000 4 -27.9025 2.00000 5 -27.7749 2.00000 6 -27.7749 2.00000 7 -27.7678 2.00000 8 -27.7678 2.00000 9 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1.97888 3.49153 0.039215 0.020611 -0.071996 8.50219 5.97432 3.65115 0.039215 -0.020611 -0.071996 10.46735 5.97432 5.64415 -0.039215 -0.020611 0.071996 20.07453 1.65706 6.98642 -0.009797 0.027269 -0.077286 18.83898 1.65706 1.98964 0.009797 0.027269 0.077286 8.86700 6.29613 2.14926 0.009797 -0.027269 0.077286 10.10255 6.29613 7.14604 -0.009797 -0.027269 -0.077286 3.70241 2.00124 3.06742 -0.016851 0.018181 0.009570 15.26714 2.00124 6.22788 0.016851 0.018181 -0.009570 25.23912 5.95195 6.06826 0.016851 -0.018181 -0.009570 13.67439 5.95195 2.90780 -0.016851 -0.018181 0.009570 22.69916 3.18482 2.38350 -0.002131 0.011039 0.003431 16.21435 3.18482 6.59257 0.002131 0.011039 -0.003431 6.24237 4.76838 6.75218 0.002131 -0.011039 -0.003431 12.72718 4.76838 2.54311 -0.002131 -0.011039 0.003431 13.23557 0.00000 7.64870 0.018568 0.000000 -0.022307 5.73398 0.00000 1.64660 -0.018568 0.000000 0.022307 12.25392 0.00000 8.91455 0.003974 0.000000 0.021599 6.71563 0.00000 0.38074 -0.003974 0.000000 -0.021599 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5761323069 eV energy without entropy= -689.5761323069 energy(sigma->0) = -689.57613231 d Force = 0.9831512E-02[ 0.508E-02, 0.146E-01] d Energy = 0.9790754E-02 0.408E-04 d Force = 0.4026768E+01[ 0.403E+01, 0.403E+01] d Ewald = 0.4279053E+01-0.252E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009791 1 .order -0.009950 -0.014803 -0.005096 (g-gl).g = 0.447E-01 g.g = 0.514E-01 gl.gl = 0.555E-01 g(Force) = 0.490E-01 g(Stress)= 0.246E-02 ortho =-0.433E-02 gamma = 0.80494 trial = 0.30874 opt step = 0.47083 (harmonic = 0.47083) maximal distance =0.02061431 next E = -689.577629 (d E = -0.01129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1611781E-02 (-0.7941185E-01) number of electron 560.0000030 magnetization augmentation part 35.0833077 magnetization free energy = -0.677192445837E+03 energy without entropy= -0.677192445837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1258387E-02 (-0.1691756E-02) number of electron 560.0000030 magnetization augmentation part 35.0836495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 1.2502 free energy = -0.677193704224E+03 energy without entropy= -0.677193704224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1989667E-03 (-0.4912058E-04) number of electron 560.0000030 magnetization augmentation part 35.0836495 magnetization free energy = -0.677193505257E+03 energy without entropy= -0.677193505257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5314 2 -35.5314 3 -35.1627 4 -35.1627 5 -35.0471 6 -35.0471 7 -35.0471 8 -35.0471 9 -39.0547 10 -39.1317 11 -39.0114 12 -39.0114 13 -39.0775 14 -39.0775 15 -39.0775 16 -39.0775 17 -95.1323 18 -95.1323 19 -95.1323 20 -95.1323 21 -94.8814 22 -94.8814 23 -94.8814 24 -94.8814 25 -93.8790 26 -93.8790 27 -93.3601 28 -93.3601 29 -93.1898 30 -93.1898 31 -93.1898 32 -93.1898 33 -74.4527 34 -74.4527 35 -74.4527 36 -74.4527 37 -74.6156 38 -74.6156 39 -74.6156 40 -74.6156 41 -74.6347 42 -74.6347 43 -74.6347 44 -74.6347 45 -74.8130 46 -74.8130 47 -74.8130 48 -74.8130 49 -74.6128 50 -74.6128 51 -74.6128 52 -74.6128 53 -74.5460 54 -74.5460 55 -74.5460 56 -74.5460 57 -74.6988 58 -74.6988 59 -74.6988 60 -74.6988 61 -74.1959 62 -74.1959 63 -74.1959 64 -74.1959 65 -75.0846 66 -75.0846 67 -74.7715 68 -74.7715 69 -75.0794 70 -75.0794 71 -75.0794 72 -75.0794 73 -74.9155 74 -74.9155 75 -74.9155 76 -74.9155 77 -75.2084 78 -75.2084 79 -75.2084 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7.8480 0.00000 314 7.9502 0.00000 315 7.9578 0.00000 316 7.9706 0.00000 317 7.9880 0.00000 318 7.9921 0.00000 319 8.0036 0.00000 320 8.0478 0.00000 321 8.0864 0.00000 322 8.1214 0.00000 323 8.1269 0.00000 324 8.2094 0.00000 325 8.2516 0.00000 326 8.2686 0.00000 327 8.2839 0.00000 328 8.3218 0.00000 329 8.4135 0.00000 330 8.4353 0.00000 331 8.4448 0.00000 332 8.4804 0.00000 333 8.5001 0.00000 334 8.5200 0.00000 335 8.5261 0.00000 336 8.5608 0.00000 337 8.6022 0.00000 338 8.6049 0.00000 339 8.6840 0.00000 340 8.6951 0.00000 341 8.7183 0.00000 342 8.7296 0.00000 343 8.7581 0.00000 344 8.7871 0.00000 345 8.8092 0.00000 346 8.8629 0.00000 347 8.8672 0.00000 348 8.9082 0.00000 349 8.9645 0.00000 350 8.9791 0.00000 351 9.0376 0.00000 352 9.0789 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2476 2.00000 2 -28.2476 2.00000 3 -27.8958 2.00000 4 -27.8958 2.00000 5 -27.7765 2.00000 6 -27.7765 2.00000 7 -27.7694 2.00000 8 -27.7694 2.00000 9 -23.5407 2.00000 10 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6.71569 0.00000 0.38179 -0.003405 -0.000000 -0.036723 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5771598277 eV energy without entropy= -689.5771598277 energy(sigma->0) = -689.57715983 d Force = 0.1402085E-02[ 0.136E-03, 0.267E-02] d Energy = 0.1027521E-02 0.375E-03 d Force = 0.2115176E+01[ 0.212E+01, 0.211E+01] d Ewald = 0.2248577E+01-0.133E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1921223E-02 (-0.1854828E+00) number of electron 560.0000035 magnetization augmentation part 35.0862706 magnetization free energy = -0.677195625446E+03 energy without entropy= -0.677195625446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3137854E-02 (-0.4095689E-02) number of electron 560.0000035 magnetization augmentation part 35.0905230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0918 1.0918 free energy = -0.677198763300E+03 energy without entropy= -0.677198763300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3418864E-03 (-0.1170599E-03) number of electron 560.0000035 magnetization augmentation part 35.0905230 magnetization free energy = -0.677198421414E+03 energy without entropy= -0.677198421414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5271 2 -35.5271 3 -35.1594 4 -35.1594 5 -35.0450 6 -35.0450 7 -35.0450 8 -35.0450 9 -39.0495 10 -39.1224 11 -39.0050 12 -39.0050 13 -39.0818 14 -39.0818 15 -39.0818 16 -39.0818 17 -95.1306 18 -95.1306 19 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0.00000 5.68336 0.008417 0.000000 0.020714 16.80463 0.00000 3.62021 -0.008417 -0.000000 -0.020714 23.51715 6.16544 0.92763 -0.013130 -0.013116 -0.003972 15.40518 6.16544 8.06431 0.013130 -0.013116 0.003972 5.43188 1.78475 8.22012 0.013130 0.013116 0.003972 13.54385 1.78475 1.08344 -0.013130 0.013116 -0.003972 20.44509 3.86009 8.49595 -0.020716 0.026316 0.012562 18.47723 3.86009 0.49600 0.020716 0.026316 -0.012562 8.50394 4.09009 0.65181 0.020716 -0.026316 -0.012562 10.47179 4.09009 8.65176 -0.020716 -0.026316 0.012562 20.98967 4.11406 3.74121 -0.025319 0.012185 0.006738 17.93265 4.11406 5.25074 0.025319 0.012185 -0.006738 7.95936 3.83613 5.40655 0.025319 -0.012185 -0.006738 11.01637 3.83613 3.89701 -0.025319 -0.012185 0.006738 20.78043 5.02915 5.97901 -0.001414 0.011913 -0.054275 18.14190 5.02915 3.01294 0.001414 0.011913 0.054275 8.16860 2.92104 3.16875 0.001414 -0.011913 0.054275 10.80713 2.92104 6.13482 -0.001414 -0.011913 -0.054275 20.93522 6.53251 4.04297 -0.015616 -0.047799 0.033166 17.98710 6.53251 4.94897 0.015616 -0.047799 -0.033166 8.01381 1.41768 5.10478 0.015616 0.047799 -0.033166 10.96192 1.41768 4.19878 -0.015616 0.047799 0.033166 20.36139 1.44851 8.78931 0.027721 0.067676 0.044355 18.56093 1.44851 0.20264 -0.027721 0.067676 -0.044355 8.58764 6.50168 0.35845 -0.027721 -0.067676 -0.044355 10.38809 6.50168 8.94511 0.027721 -0.067676 0.044355 21.32716 2.95171 1.13072 0.001621 0.001126 0.020531 17.59517 2.95171 7.86123 -0.001621 0.001126 -0.020531 7.62187 4.99847 8.01704 -0.001621 -0.001126 -0.020531 11.35386 4.99847 1.28652 0.001621 -0.001126 0.020531 22.86369 5.30466 4.76315 -0.073076 -0.010838 -0.010199 16.05864 5.30466 4.22880 0.073076 -0.010838 0.010199 6.08534 2.64553 4.38461 0.073076 0.010838 0.010199 12.89039 2.64553 4.91896 -0.073076 0.010838 -0.010199 3.38482 2.66433 0.08637 0.023802 0.029114 0.019544 15.59091 2.66433 9.21720 -0.023802 0.029114 -0.019544 25.56421 5.28586 9.06139 -0.023802 -0.029114 -0.019544 13.35812 5.28586 -0.06944 0.023802 -0.029114 0.019544 0.81995 0.00000 1.91287 -0.006816 0.000000 -0.054079 18.15578 0.00000 7.39070 0.006816 0.000000 0.054079 10.04981 0.00000 6.59220 -0.058340 0.000000 0.009491 8.92592 0.00000 2.71137 0.058340 0.000000 -0.009491 3.62162 2.69642 6.08418 0.011601 0.036000 0.030933 15.35411 2.69642 3.21939 -0.011601 0.036000 -0.030933 25.32741 5.25376 3.06358 -0.011601 -0.036000 -0.030933 13.59491 5.25376 5.92837 0.011601 -0.036000 0.030933 20.50096 5.81274 1.41794 -0.015170 -0.038861 -0.044442 18.42136 5.81274 7.57401 0.015170 -0.038861 0.044442 8.44807 2.13745 7.72981 0.015170 0.038861 0.044442 10.52766 2.13745 1.57375 -0.015170 0.038861 -0.044442 19.76720 2.12021 6.18092 0.025228 0.069167 0.020719 19.15513 2.12021 2.81103 -0.025228 0.069167 -0.020719 9.18183 5.82998 2.96684 -0.025228 -0.069167 -0.020719 9.79390 5.82998 6.33673 0.025228 -0.069167 0.020719 3.60299 2.98079 3.17042 -0.026600 -0.005364 -0.025261 15.37275 2.98079 6.13315 0.026600 -0.005364 0.025261 25.34604 4.96939 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25.24638 5.94907 6.07820 0.011901 -0.019578 -0.012237 13.67595 5.94907 2.91375 -0.011901 -0.019578 0.012237 22.70415 3.18594 2.39202 0.038354 0.004423 0.025724 16.21817 3.18594 6.59993 -0.038354 0.004423 -0.025724 6.24487 4.76425 6.75573 -0.038354 -0.004423 -0.025724 12.73086 4.76425 2.54783 0.038354 -0.004423 0.025724 13.24018 0.00000 7.65365 -0.037996 0.000000 -0.011028 5.73555 0.00000 1.64991 0.037996 0.000000 0.011028 12.25968 0.00000 8.92062 -0.001904 -0.000000 0.008691 6.71605 0.00000 0.38294 0.001904 0.000000 -0.008691 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5860499001 eV energy without entropy= -689.5860499001 energy(sigma->0) = -689.58604990 d Force = 0.8626876E-02[ 0.475E-02, 0.125E-01] d Energy = 0.8890072E-02-0.263E-03 d Force =-0.5625331E+01[-0.563E+01,-0.562E+01] d Ewald =-0.3781409E+01-0.184E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008890 1 .order -0.008928 -0.012970 -0.004886 (g-gl).g = 0.308E-01 g.g = 0.381E-01 gl.gl = 0.514E-01 g(Force) = 0.361E-01 g(Stress)= 0.194E-02 ortho =-0.102E-03 gamma = 0.59946 trial = 0.34116 opt step = 0.54738 (harmonic = 0.54738) maximal distance =0.01395987 next E = -689.587565 (d E = -0.01041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2283278E-02 (-0.6672322E-01) number of electron 560.0000037 magnetization augmentation part 35.0943096 magnetization free energy = -0.677196480022E+03 energy without entropy= -0.677196480022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1003561E-02 (-0.1381131E-02) number of electron 560.0000037 magnetization augmentation part 35.0962250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 1.1666 free energy = -0.677197483583E+03 energy without entropy= -0.677197483583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1260393E-03 (-0.4775739E-04) number of electron 560.0000037 magnetization augmentation part 35.0962250 magnetization free energy = -0.677197357543E+03 energy without entropy= -0.677197357543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5233 2 -35.5233 3 -35.1615 4 -35.1615 5 -35.0438 6 -35.0438 7 -35.0438 8 -35.0438 9 -39.0393 10 -39.1259 11 -38.9983 12 -38.9983 13 -39.0853 14 -39.0853 15 -39.0853 16 -39.0853 17 -95.1273 18 -95.1273 19 -95.1273 20 -95.1273 21 -94.8751 22 -94.8751 23 -94.8751 24 -94.8751 25 -93.8745 26 -93.8745 27 -93.3554 28 -93.3554 29 -93.1942 30 -93.1942 31 -93.1942 32 -93.1942 33 -74.4450 34 -74.4450 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117 -38.6441 118 -38.6441 119 -38.5898 120 -38.5897 121 -38.5898 122 -38.5897 123 -38.4478 124 -38.4479 125 -38.4478 126 -38.4479 127 -38.4770 128 -38.4770 129 -38.6356 130 -38.6356 E-fermi : -0.1031 XC(G=0): -8.5497 alpha+bet : -7.7396 Fermi energy: -0.1031232766 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2396 2.00000 2 -28.2396 2.00000 3 -27.8946 2.00000 4 -27.8945 2.00000 5 -27.7732 2.00000 6 -27.7732 2.00000 7 -27.7662 2.00000 8 -27.7661 2.00000 9 -23.5469 2.00000 10 -23.5377 2.00000 11 -23.4871 2.00000 12 -23.4837 2.00000 13 -23.2870 2.00000 14 -23.2812 2.00000 15 -23.2223 2.00000 16 -23.2177 2.00000 17 -20.0211 2.00000 18 -20.0002 2.00000 19 -19.9459 2.00000 20 -19.9339 2.00000 21 -19.8789 2.00000 22 -19.8609 2.00000 23 -19.8448 2.00000 24 -19.8398 2.00000 25 -19.7696 2.00000 26 -19.7658 2.00000 27 -19.7468 2.00000 28 -19.7317 2.00000 29 -19.7225 2.00000 30 -19.7039 2.00000 31 -19.6880 2.00000 32 -19.6761 2.00000 33 -19.6751 2.00000 34 -19.6719 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0.150E+02 0.521E-12 -.879E+02 -.451E+00 -.339E-20 0.813E+01 -.135E-02 -.676E-07 -.174E-02 ----------------------------------------------------------------------------------------------- -.151E-09 -.166E-09 0.236E-09 0.435E-12 -.647E-12 -.199E-12 -.205E-13 0.133E-13 0.888E-14 0.173E-10 0.370E-11 -.342E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48590 0.00000 3.84929 -0.004065 0.000000 -0.004177 5.49235 0.00000 5.45682 0.004065 0.000000 0.004177 2.85739 0.00000 8.81627 0.010050 0.000000 0.016821 16.12086 0.00000 0.48984 -0.010050 0.000000 -0.016821 23.04938 4.87304 7.72391 0.001153 0.017282 -0.008280 15.87659 4.87304 1.27360 -0.001153 0.017282 0.008280 5.90273 3.07613 1.42790 -0.001153 -0.017282 0.008280 13.07552 3.07613 7.87821 0.001153 -0.017282 -0.008280 9.48913 0.00000 4.65305 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50220 3.97459 4.73020 -0.000000 0.000000 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-0.046054 0.003111 -0.028594 6.24582 4.76283 6.75650 -0.046054 -0.003111 -0.028594 12.73243 4.76283 2.54961 0.046054 -0.003111 0.028594 13.24212 0.00000 7.65498 -0.069433 0.000000 -0.005698 5.73614 0.00000 1.65112 0.069433 0.000000 0.005698 12.26198 0.00000 8.92247 -0.005582 0.000000 -0.008526 6.71627 0.00000 0.38364 0.005582 0.000000 0.008526 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5873783801 eV energy without entropy= -689.5873783801 energy(sigma->0) = -689.58737838 d Force = 0.1486379E-02[ 0.986E-04, 0.287E-02] d Energy = 0.1328480E-02 0.158E-03 d Force =-0.3409754E+01[-0.341E+01,-0.341E+01] d Ewald =-0.2295031E+01-0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2101075E-02 (-0.2427081E+00) number of electron 560.0000037 magnetization augmentation part 35.1011507 magnetization free energy = -0.677199584658E+03 energy without entropy= -0.677199584658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4059649E-02 (-0.5364775E-02) number of electron 560.0000037 magnetization augmentation part 35.1002311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 1.1138 free energy = -0.677203644307E+03 energy without entropy= -0.677203644307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5749827E-03 (-0.1483473E-03) number of electron 560.0000037 magnetization augmentation part 35.1002311 magnetization free energy = -0.677203069324E+03 energy without entropy= -0.677203069324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5262 2 -35.5262 3 -35.1692 4 -35.1692 5 -35.0434 6 -35.0434 7 -35.0434 8 -35.0434 9 -39.0407 10 -39.1411 11 -39.0019 12 -39.0019 13 -39.0766 14 -39.0766 15 -39.0766 16 -39.0766 17 -95.1217 18 -95.1217 19 -95.1217 20 -95.1217 21 -94.8722 22 -94.8722 23 -94.8722 24 -94.8722 25 -93.8743 26 -93.8743 27 -93.3648 28 -93.3648 29 -93.1946 30 -93.1946 31 -93.1946 32 -93.1946 33 -74.4292 34 -74.4292 35 -74.4292 36 -74.4292 37 -74.6106 38 -74.6106 39 -74.6106 40 -74.6106 41 -74.6140 42 -74.6140 43 -74.6140 44 -74.6140 45 -74.7900 46 -74.7900 47 -74.7900 48 -74.7900 49 -74.6472 50 -74.6472 51 -74.6472 52 -74.6472 53 -74.5005 54 -74.5005 55 -74.5005 56 -74.5005 57 -74.7085 58 -74.7085 59 -74.7085 60 -74.7085 61 -74.2018 62 -74.2018 63 -74.2018 64 -74.2018 65 -75.0986 66 -75.0986 67 -74.7707 68 -74.7707 69 -75.0720 70 -75.0720 71 -75.0720 72 -75.0720 73 -74.9234 74 -74.9234 75 -74.9234 76 -74.9234 77 -75.2288 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0.006324 -0.008455 11.35582 4.99978 1.28916 0.026411 0.006324 0.008455 22.86762 5.30244 4.77135 -0.016224 0.000977 -0.022964 16.06334 5.30244 4.23496 0.016224 0.000977 0.022964 6.08877 2.64632 4.38693 0.016224 -0.000977 0.022964 12.89306 2.64632 4.92332 -0.016224 -0.000977 -0.022964 3.38730 2.66586 0.08736 0.004559 0.011448 -0.015528 15.59454 2.66586 9.22289 -0.004559 0.011448 0.015528 25.56910 5.28290 9.07092 -0.004559 -0.011448 0.015528 13.36186 5.28290 -0.06461 0.004559 -0.011448 -0.015528 0.82232 0.00000 1.90660 -0.060095 0.000000 -0.041453 18.15951 0.00000 7.40365 0.060095 0.000000 0.041453 10.05150 0.00000 6.59731 -0.057729 0.000000 0.027470 8.93033 0.00000 2.71294 0.057729 0.000000 -0.027470 3.62510 2.69563 6.08438 -0.028434 -0.045062 0.028753 15.35673 2.69563 3.22587 0.028434 -0.045062 -0.028753 25.33129 5.25312 3.07390 0.028434 0.045062 -0.028753 13.59967 5.25312 5.93241 -0.028434 0.045062 0.028753 20.50431 5.81019 1.42234 -0.016258 -0.034087 -0.053114 18.42665 5.81019 7.58397 0.016258 -0.034087 0.053114 8.45209 2.13857 7.73594 0.016258 0.034087 0.053114 10.52974 2.13857 1.57431 -0.016258 0.034087 -0.053114 19.77887 2.12433 6.19205 -0.021593 0.087237 -0.005736 19.15209 2.12433 2.81426 0.021593 0.087237 0.005736 9.17753 5.82443 2.96623 0.021593 -0.087237 0.005736 9.80430 5.82443 6.34402 -0.021593 -0.087237 -0.005736 3.60511 2.98144 3.17039 0.020300 0.003025 0.010626 15.37672 2.98144 6.13986 -0.020300 0.003025 -0.010626 25.35129 4.96731 5.98789 -0.020300 -0.003025 -0.010626 13.57967 4.96731 3.01842 0.020300 -0.003025 0.010626 12.29258 0.00000 7.94382 0.015913 0.000000 0.024162 6.68925 0.00000 1.36643 -0.015913 0.000000 -0.024162 1.79640 0.00000 2.04388 0.029307 0.000000 0.011881 17.18543 0.00000 7.26637 -0.029307 0.000000 -0.011881 0.43051 0.00000 2.79572 -0.028967 0.000000 0.008673 18.55132 0.00000 6.51453 0.028967 0.000000 -0.008673 10.95715 0.00000 7.01836 -0.013094 0.000000 0.000352 8.02468 0.00000 2.29189 0.013094 0.000000 -0.000352 9.43527 0.00000 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18.48550 1.98782 3.51122 -0.075913 0.002363 0.037474 8.51094 5.96093 3.66319 -0.075913 -0.002363 0.037474 10.47089 5.96093 5.64705 0.075913 -0.002363 -0.037474 20.11469 1.66855 7.00295 0.006715 -0.034358 0.008460 18.81627 1.66855 2.00336 -0.006715 -0.034358 -0.008460 8.84171 6.28020 2.15533 -0.006715 0.034358 -0.008460 10.14012 6.28020 7.15492 0.006715 0.034358 0.008460 3.70273 2.00189 3.07147 -0.009950 -0.001256 0.008670 15.27910 2.00189 6.23877 0.009950 -0.001256 -0.008670 25.25367 5.94686 6.08680 0.009950 0.001256 -0.008670 13.67729 5.94686 2.91950 -0.009950 0.001256 0.008670 22.71006 3.18750 2.40097 -0.016694 0.016116 -0.006824 16.22090 3.18750 6.60534 0.016694 0.016116 0.006824 6.24633 4.76125 6.75731 0.016694 -0.016116 0.006824 12.73550 4.76125 2.55294 -0.016694 -0.016116 -0.006824 13.24361 0.00000 7.65711 -0.050564 0.000000 -0.014738 5.73822 0.00000 1.65314 0.050564 0.000000 0.014738 12.26523 0.00000 8.92537 -0.009805 0.000000 -0.043109 6.71660 0.00000 0.38488 0.009805 0.000000 0.043109 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5942655011 eV energy without entropy= -689.5942655011 energy(sigma->0) = -689.59426550 d Force = 0.7171597E-02[ 0.234E-02, 0.120E-01] d Energy = 0.6887121E-02 0.284E-03 d Force =-0.6991324E+01[-0.700E+01,-0.699E+01] d Ewald =-0.6534721E+01-0.457E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006887 1 .order -0.007139 -0.011933 -0.002345 (g-gl).g = 0.319E-01 g.g = 0.314E-01 gl.gl = 0.381E-01 g(Force) = 0.310E-01 g(Stress)= 0.404E-03 ortho =-0.227E-03 gamma = 0.83666 trial = 0.38240 opt step = 0.47593 (harmonic = 0.47593) maximal distance =0.01031079 next E = -689.594804 (d E = -0.00743) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.1030380E-02 (-0.1374358E-01) number of electron 560.0000037 magnetization augmentation part 35.1022969 magnetization free energy = -0.677202613927E+03 energy without entropy= -0.677202613927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.1246677E-03 (-0.2586964E-03) number of electron 560.0000037 magnetization augmentation part 35.1022969 magnetization free energy = -0.677202738595E+03 energy without entropy= -0.677202738595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5293 2 -35.5293 3 -35.1743 4 -35.1743 5 -35.0428 6 -35.0428 7 -35.0428 8 -35.0428 9 -39.0426 10 -39.1507 11 -39.0048 12 -39.0048 13 -39.0690 14 -39.0690 15 -39.0690 16 -39.0690 17 -95.1185 18 -95.1185 19 -95.1185 20 -95.1185 21 -94.8698 22 -94.8698 23 -94.8698 24 -94.8698 25 -93.8767 26 -93.8767 27 -93.3703 28 -93.3703 29 -93.1944 30 -93.1944 31 -93.1944 32 -93.1944 33 -74.4217 34 -74.4217 35 -74.4217 36 -74.4217 37 -74.6018 38 -74.6018 39 -74.6018 40 -74.6018 41 -74.6096 42 -74.6096 43 -74.6096 44 -74.6096 45 -74.7908 46 -74.7908 47 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0.022556 20.79507 6.22279 2.27332 -0.070829 0.032411 -0.003473 18.13711 6.22279 6.73514 0.070829 0.032411 0.003473 8.16237 1.72586 6.88654 0.070829 -0.032411 0.003473 10.82033 1.72586 2.42472 -0.070829 -0.032411 -0.003473 20.44619 1.98848 5.49571 0.067076 0.007208 -0.028725 18.48599 1.98848 3.51275 -0.067076 0.007208 0.028725 8.51125 5.96017 3.66415 -0.067076 -0.007208 0.028725 10.47145 5.96017 5.64711 0.067076 -0.007208 -0.028725 20.11748 1.66934 7.00398 0.007283 -0.036192 0.013684 18.81470 1.66934 2.00448 -0.007283 -0.036192 -0.013684 8.83996 6.27931 2.15588 -0.007283 0.036192 -0.013684 10.14274 6.27931 7.15538 0.007283 0.036192 0.013684 3.70271 2.00205 3.07179 -0.010197 -0.003992 0.007624 15.27999 2.00205 6.23947 0.010197 -0.003992 -0.007624 25.25473 5.94660 6.08807 0.010197 0.003992 -0.007624 13.67745 5.94660 2.92039 -0.010197 0.003992 0.007624 22.71098 3.18778 2.40236 -0.034273 0.020333 -0.016683 16.22119 3.18778 6.60610 0.034273 0.020333 0.016683 6.24646 4.76087 6.75750 0.034273 -0.020333 0.016683 12.73625 4.76087 2.55376 -0.034273 -0.020333 -0.016683 13.24397 0.00000 7.65762 -0.045849 -0.000000 -0.016911 5.73873 0.00000 1.65364 0.045849 -0.000000 0.016911 12.26603 0.00000 8.92608 -0.011015 -0.000000 -0.051352 6.71668 0.00000 0.38518 0.011015 -0.000000 0.051352 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5942162955 eV energy without entropy= -689.5942162955 energy(sigma->0) = -689.59421630 d Force = 0.1921587E-03[-0.188E-03, 0.572E-03] d Energy =-0.4920557E-04 0.241E-03 d Force =-0.1711731E+01[-0.171E+01,-0.171E+01] d Ewald =-0.1599657E+01-0.112E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6628557E-02 (-0.1863753E+00) number of electron 560.0000029 magnetization augmentation part 35.1075614 magnetization free energy = -0.677209242484E+03 energy without entropy= -0.677209242484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3129437E-02 (-0.4031769E-02) number of electron 560.0000029 magnetization augmentation part 35.0981852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 1.1022 free energy = -0.677212371921E+03 energy without entropy= -0.677212371921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4033057E-03 (-0.8926686E-04) number of electron 560.0000029 magnetization augmentation part 35.0981852 magnetization free energy = -0.677211968615E+03 energy without entropy= -0.677211968615E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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317 7.9985 0.00000 318 8.0055 0.00000 319 8.0207 0.00000 320 8.0583 0.00000 321 8.1015 0.00000 322 8.1173 0.00000 323 8.1352 0.00000 324 8.2229 0.00000 325 8.2462 0.00000 326 8.2760 0.00000 327 8.2857 0.00000 328 8.3501 0.00000 329 8.4166 0.00000 330 8.4455 0.00000 331 8.4598 0.00000 332 8.4738 0.00000 333 8.5127 0.00000 334 8.5221 0.00000 335 8.5282 0.00000 336 8.5544 0.00000 337 8.6185 0.00000 338 8.6251 0.00000 339 8.6960 0.00000 340 8.7004 0.00000 341 8.7484 0.00000 342 8.7732 0.00000 343 8.7905 0.00000 344 8.7970 0.00000 345 8.8253 0.00000 346 8.8615 0.00000 347 8.8735 0.00000 348 8.9101 0.00000 349 8.9488 0.00000 350 9.0205 0.00000 351 9.0448 0.00000 352 9.0837 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2526 2.00000 2 -28.2526 2.00000 3 -27.9121 2.00000 4 -27.9121 2.00000 5 -27.7751 2.00000 6 -27.7751 2.00000 7 -27.7682 2.00000 8 -27.7682 2.00000 9 -23.5556 2.00000 10 -23.5477 2.00000 11 -23.4976 2.00000 12 -23.4925 2.00000 13 -23.2811 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20.12761 1.67169 7.00809 -0.019470 -0.011269 -0.011199 18.81010 1.67169 2.00831 0.019470 -0.011269 0.011199 8.83446 6.27882 2.15760 0.019470 0.011269 0.011199 10.15198 6.27882 7.15738 -0.019470 0.011269 -0.011199 3.70268 2.00305 3.07303 -0.009296 -0.001317 0.007564 15.28376 2.00305 6.24196 0.009296 -0.001317 -0.007564 25.25940 5.94746 6.09267 0.009296 0.001317 -0.007564 13.67831 5.94746 2.92374 -0.009296 0.001317 0.007564 22.71417 3.18998 2.40711 -0.020393 0.017109 -0.008177 16.22354 3.18998 6.60930 0.020393 0.017109 0.008177 6.24790 4.76053 6.75859 0.020393 -0.017109 0.008177 12.73854 4.76053 2.55640 -0.020393 -0.017109 -0.008177 13.24491 0.00000 7.65928 -0.003236 -0.000000 -0.026818 5.74153 0.00000 1.65571 0.003236 -0.000000 0.026818 12.26905 0.00000 8.92766 -0.012204 -0.000000 -0.009771 6.71739 0.00000 0.38733 0.012204 -0.000000 0.009771 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6001990713 eV energy without entropy= -689.6001990713 energy(sigma->0) = -689.60019907 d Force = 0.5664530E-02[ 0.328E-02, 0.805E-02] d Energy = 0.5982776E-02-0.318E-03 d Force =-0.2070355E+01[-0.208E+01,-0.206E+01] d Ewald =-0.4108994E+01 0.204E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005983 1 .order -0.006149 -0.008577 -0.003722 (g-gl).g = 0.240E-01 g.g = 0.229E-01 gl.gl = 0.314E-01 g(Force) = 0.216E-01 g(Stress)= 0.132E-02 ortho =-0.202E-02 gamma = 0.76362 trial = 0.40111 opt step = 0.70856 (harmonic = 0.70856) maximal distance =0.01197101 next E = -689.601792 (d E = -0.00758) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1483451E-02 (-0.1075672E+00) number of electron 560.0000021 magnetization augmentation part 35.1008761 magnetization free energy = -0.677213855372E+03 energy without entropy= -0.677213855372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1684981E-02 (-0.2234776E-02) number of electron 560.0000021 magnetization augmentation part 35.0942212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1390 1.1390 free energy = -0.677215540353E+03 energy without entropy= -0.677215540353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2138436E-03 (-0.5521869E-04) number of electron 560.0000021 magnetization augmentation part 35.0942212 magnetization free energy = -0.677215326509E+03 energy without entropy= -0.677215326509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5413 2 -35.5413 3 -35.1783 4 -35.1783 5 -35.0458 6 -35.0458 7 -35.0458 8 -35.0458 9 -39.0648 10 -39.1297 11 -39.0180 12 -39.0180 13 -39.0649 14 -39.0649 15 -39.0649 16 -39.0649 17 -95.1177 18 -95.1177 19 -95.1177 20 -95.1177 21 -94.8674 22 -94.8674 23 -94.8674 24 -94.8674 25 -93.8814 26 -93.8814 27 -93.3787 28 -93.3787 29 -93.1977 30 -93.1977 31 -93.1977 32 -93.1977 33 -74.4356 34 -74.4356 35 -74.4356 36 -74.4356 37 -74.5973 38 -74.5973 39 -74.5973 40 -74.5973 41 -74.6002 42 -74.6002 43 -74.6002 44 -74.6002 45 -74.8099 46 -74.8099 47 -74.8099 48 -74.8099 49 -74.6182 50 -74.6182 51 -74.6182 52 -74.6182 53 -74.5059 54 -74.5059 55 -74.5059 56 -74.5059 57 -74.7062 58 -74.7062 59 -74.7062 60 -74.7062 61 -74.1963 62 -74.1963 63 -74.1963 64 -74.1963 65 -75.1015 66 -75.1015 67 -74.7874 68 -74.7874 69 -75.0810 70 -75.0810 71 -75.0810 72 -75.0810 73 -74.9209 74 -74.9210 75 -74.9209 76 -74.9210 77 -75.2288 78 -75.2288 79 -75.2288 80 -75.2288 81 -75.1047 82 -75.1047 83 -75.1047 84 -75.1047 85 -74.9848 86 -74.9848 87 -38.5860 88 -38.5860 89 -38.9751 90 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8.0569 0.00000 321 8.1005 0.00000 322 8.1138 0.00000 323 8.1335 0.00000 324 8.2203 0.00000 325 8.2432 0.00000 326 8.2739 0.00000 327 8.2839 0.00000 328 8.3501 0.00000 329 8.4154 0.00000 330 8.4448 0.00000 331 8.4585 0.00000 332 8.4658 0.00000 333 8.5102 0.00000 334 8.5223 0.00000 335 8.5278 0.00000 336 8.5493 0.00000 337 8.6179 0.00000 338 8.6238 0.00000 339 8.6968 0.00000 340 8.6991 0.00000 341 8.7481 0.00000 342 8.7742 0.00000 343 8.7902 0.00000 344 8.7925 0.00000 345 8.8185 0.00000 346 8.8587 0.00000 347 8.8732 0.00000 348 8.9082 0.00000 349 8.9465 0.00000 350 9.0171 0.00000 351 9.0425 0.00000 352 9.0839 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2573 2.00000 2 -28.2573 2.00000 3 -27.9111 2.00000 4 -27.9110 2.00000 5 -27.7752 2.00000 6 -27.7752 2.00000 7 -27.7683 2.00000 8 -27.7683 2.00000 9 -23.5580 2.00000 10 -23.5500 2.00000 11 -23.4997 2.00000 12 -23.4945 2.00000 13 -23.2759 2.00000 14 -23.2693 2.00000 15 -23.2107 2.00000 16 -23.2071 2.00000 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10.15905 6.27844 7.15892 -0.039448 -0.009114 -0.029794 3.70265 2.00381 3.07398 -0.008570 0.001355 0.007322 15.28665 2.00381 6.24386 0.008570 0.001355 -0.007322 25.26298 5.94812 6.09618 0.008570 -0.001355 -0.007322 13.67898 5.94812 2.92631 -0.008570 -0.001355 0.007322 22.71662 3.19166 2.41075 -0.008879 0.014482 -0.001514 16.22534 3.19166 6.61174 0.008879 0.014482 0.001514 6.24901 4.76027 6.75942 0.008879 -0.014482 0.001514 12.74029 4.76027 2.55842 -0.008879 -0.014482 -0.001514 13.24563 0.00000 7.66054 0.030758 -0.000000 -0.035145 5.74367 0.00000 1.65730 -0.030758 -0.000000 0.035145 12.27137 0.00000 8.92887 -0.013334 -0.000000 0.023535 6.71794 0.00000 0.38897 0.013334 -0.000000 -0.023535 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6010557723 eV energy without entropy= -689.6010557723 energy(sigma->0) = -689.60105577 d Force = 0.9592082E-03[-0.592E-03, 0.251E-02] d Energy = 0.8567010E-03 0.103E-03 d Force =-0.1600126E+01[-0.161E+01,-0.159E+01] d Ewald =-0.3162898E+01 0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6707731E-02 (-0.9165168E-01) number of electron 560.0000012 magnetization augmentation part 35.1013972 magnetization free energy = -0.677222248084E+03 energy without entropy= -0.677222248084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1407975E-02 (-0.1972347E-02) number of electron 560.0000012 magnetization augmentation part 35.0941930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 1.1291 free energy = -0.677223656059E+03 energy without entropy= -0.677223656059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1677373E-03 (-0.4626778E-04) number of electron 560.0000012 magnetization augmentation part 35.0941930 magnetization free energy = -0.677223488321E+03 energy without entropy= -0.677223488321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5431 2 -35.5431 3 -35.1781 4 -35.1781 5 -35.0467 6 -35.0467 7 -35.0467 8 -35.0467 9 -39.0675 10 -39.1226 11 -39.0222 12 -39.0222 13 -39.0669 14 -39.0669 15 -39.0669 16 -39.0669 17 -95.1193 18 -95.1193 19 -95.1193 20 -95.1193 21 -94.8671 22 -94.8671 23 -94.8671 24 -94.8671 25 -93.8823 26 -93.8823 27 -93.3783 28 -93.3783 29 -93.2001 30 -93.2001 31 -93.2001 32 -93.2001 33 -74.4378 34 -74.4378 35 -74.4378 36 -74.4378 37 -74.6092 38 -74.6092 39 -74.6092 40 -74.6092 41 -74.6064 42 -74.6064 43 -74.6064 44 -74.6064 45 -74.8027 46 -74.8027 47 -74.8027 48 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----------------------------------------------------------------------------------------------- -.182E-09 -.147E-09 0.280E-09 -.117E-12 0.926E-12 0.128E-12 -.711E-14 -.142E-13 -.107E-13 0.118E-10 0.310E-10 -.582E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.49357 0.00000 3.85651 -0.015659 -0.000000 -0.004125 5.49684 0.00000 5.46369 0.015659 -0.000000 0.004125 2.86596 0.00000 8.82129 0.009621 -0.000000 0.023638 16.12445 0.00000 0.49891 -0.009621 -0.000000 -0.023638 23.06117 4.87879 7.73881 -0.008226 0.014542 -0.007581 15.88167 4.87879 1.28877 0.008226 0.014542 0.007581 5.90545 3.07532 1.43508 0.008226 -0.014542 0.007581 13.08496 3.07532 7.88512 -0.008226 -0.014542 -0.007581 9.49520 0.00000 4.66010 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50710 3.97706 4.73325 -0.000000 -0.000000 0.000000 14.48331 3.97706 4.58695 -0.000000 -0.000000 0.000000 19.75318 3.99448 2.10372 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0.021378 20.78718 6.23266 2.27836 -0.084720 -0.019372 -0.066345 18.15566 6.23266 6.74922 0.084720 -0.019372 0.066345 8.17944 1.72145 6.89553 0.084720 0.019372 0.066345 10.81096 1.72145 2.42467 -0.084720 0.019372 -0.066345 20.45527 1.99612 5.50108 -0.020368 0.041245 0.046376 18.48757 1.99612 3.52651 0.020368 0.041245 -0.046376 8.51135 5.95799 3.67282 0.020368 -0.041245 -0.046376 10.47906 5.95799 5.64738 -0.020368 -0.041245 0.046376 20.14051 1.67539 7.01359 -0.048860 0.021584 -0.044665 18.80233 1.67539 2.01399 0.048860 0.021584 0.044665 8.82611 6.27872 2.16030 0.048860 -0.021584 0.044665 10.16430 6.27872 7.15990 -0.048860 -0.021584 -0.044665 3.70224 2.00474 3.07487 -0.007917 0.007144 0.007852 15.28817 2.00474 6.24534 0.007917 0.007144 -0.007852 25.26438 5.94937 6.09903 0.007917 -0.007144 -0.007852 13.67846 5.94937 2.92856 -0.007917 -0.007144 0.007852 22.71705 3.19368 2.41380 0.008065 0.009703 0.006821 16.22579 3.19368 6.61378 -0.008065 0.009703 -0.006821 6.24957 4.76043 6.76009 -0.008065 -0.009703 -0.006821 12.74084 4.76043 2.56011 0.008065 -0.009703 0.006821 13.24552 0.00000 7.66120 0.031491 -0.000000 -0.034794 5.74489 0.00000 1.65900 -0.031491 -0.000000 0.034794 12.27235 0.00000 8.93002 -0.014368 -0.000000 0.032580 6.71806 0.00000 0.39018 0.014368 -0.000000 -0.032580 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6063974428 eV energy without entropy= -689.6063974428 energy(sigma->0) = -689.60639744 d Force = 0.5130298E-02[ 0.420E-02, 0.606E-02] d Energy = 0.5341670E-02-0.211E-03 d Force =-0.5622879E+00[-0.565E+00,-0.560E+00] d Ewald =-0.2493921E+01 0.193E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005342 1 .order -0.005487 -0.006463 -0.004510 (g-gl).g = 0.336E-01 g.g = 0.360E-01 gl.gl = 0.229E-01 g(Force) = 0.346E-01 g(Stress)= 0.135E-02 ortho =-0.139E-02 gamma = 1.46622 trial = 0.19038 opt step = 0.63006 (harmonic = 0.63006) maximal distance =0.01440843 next E = -689.611751 (d E = -0.01070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4451887E-02 (-0.4929287E+00) number of electron 559.9999992 magnetization augmentation part 35.1112325 magnetization free energy = -0.677228107946E+03 energy without entropy= -0.677228107946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7761057E-02 (-0.1069133E-01) number of electron 559.9999992 magnetization augmentation part 35.0942546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 1.1101 free energy = -0.677235869003E+03 energy without entropy= -0.677235869003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.9203294E-03 (-0.2696502E-03) number of electron 559.9999992 magnetization augmentation part 35.0942546 magnetization free energy = -0.677234948674E+03 energy without entropy= -0.677234948674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5436 2 -35.5436 3 -35.1825 4 -35.1825 5 -35.0517 6 -35.0517 7 -35.0517 8 -35.0517 9 -39.0621 10 -39.1206 11 -39.0288 12 -39.0288 13 -39.0755 14 -39.0755 15 -39.0755 16 -39.0755 17 -95.1228 18 -95.1228 19 -95.1228 20 -95.1228 21 -94.8727 22 -94.8727 23 -94.8727 24 -94.8727 25 -93.8826 26 -93.8826 27 -93.3774 28 -93.3774 29 -93.2066 30 -93.2066 31 -93.2066 32 -93.2066 33 -74.4485 34 -74.4485 35 -74.4485 36 -74.4485 37 -74.6367 38 -74.6367 39 -74.6367 40 -74.6367 41 -74.6178 42 -74.6178 43 -74.6178 44 -74.6178 45 -74.7841 46 -74.7841 47 -74.7841 48 -74.7841 49 -74.5989 50 -74.5989 51 -74.5989 52 -74.5989 53 -74.5264 54 -74.5264 55 -74.5264 56 -74.5264 57 -74.6846 58 -74.6846 59 -74.6846 60 -74.6846 61 -74.2006 62 -74.2006 63 -74.2006 64 -74.2006 65 -75.1175 66 -75.1175 67 -74.8035 68 -74.8035 69 -75.0863 70 -75.0863 71 -75.0863 72 -75.0863 73 -74.9285 74 -74.9285 75 -74.9285 76 -74.9285 77 -75.2323 78 -75.2323 79 -75.2323 80 -75.2323 81 -75.1161 82 -75.1161 83 -75.1161 84 -75.1161 85 -74.9878 86 -74.9878 87 -38.6178 88 -38.6178 89 -39.0292 90 -39.0292 91 -37.9848 92 -37.9848 93 -38.8670 94 -38.8670 95 -38.2491 96 -38.2491 97 -38.2491 98 -38.2491 99 -38.5907 100 -38.5908 101 -38.5907 102 -38.5908 103 -38.3722 104 -38.3723 105 -38.3722 106 -38.3723 107 -38.5293 108 -38.5292 109 -38.5293 110 -38.5292 111 -39.0225 112 -39.0224 113 -39.0225 114 -39.0224 115 -38.6069 116 -38.6068 117 -38.6069 118 -38.6068 119 -38.6027 120 -38.6027 121 -38.6027 122 -38.6027 123 -38.4684 124 -38.4684 125 -38.4684 126 -38.4684 127 -38.5330 128 -38.5330 129 -38.6765 130 -38.6765 E-fermi : -0.1170 XC(G=0): -8.5438 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0.110E-09 -.142E-13 0.316E-12 -.142E-13 0.555E-16 0.444E-14 0.320E-13 0.196E-10 -.204E-10 0.334E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.49472 0.00000 3.85913 -0.025238 0.000000 -0.001761 5.49824 0.00000 5.46651 0.025238 0.000000 0.001761 2.86944 0.00000 8.82379 0.007743 0.000000 0.025877 16.12352 0.00000 0.50185 -0.007743 0.000000 -0.025877 23.06289 4.88342 7.74439 -0.008671 0.014605 -0.010007 15.88200 4.88342 1.29495 0.008671 0.014605 0.010007 5.90603 3.07573 1.43810 0.008671 -0.014605 0.010007 13.08693 3.07573 7.88754 -0.008671 -0.014605 -0.010007 9.49648 0.00000 4.66282 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50850 3.97957 4.73440 -0.000000 0.000000 -0.000000 14.48446 3.97957 4.59125 -0.000000 0.000000 -0.000000 19.75290 3.99696 2.10765 0.001288 0.016041 -0.022744 19.19199 3.99696 6.93169 -0.001288 0.016041 0.022744 9.21602 3.96219 7.07484 -0.001288 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0.00000 1.66293 -0.032332 0.000000 0.033424 12.27463 0.00000 8.93267 -0.016308 0.000000 0.052681 6.71833 0.00000 0.39297 0.016308 0.000000 -0.052681 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6113091015 eV energy without entropy= -689.6113091015 energy(sigma->0) = -689.61130910 d Force = 0.4278283E-02[-0.115E-02, 0.970E-02] d Energy = 0.4911659E-02-0.633E-03 d Force =-0.1321151E+01[-0.133E+01,-0.131E+01] d Ewald =-0.5782783E+01 0.446E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7563098E-02 (-0.1862866E+00) number of electron 559.9999984 magnetization augmentation part 35.1014477 magnetization free energy = -0.677243432101E+03 energy without entropy= -0.677243432101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2641667E-02 (-0.3908753E-02) number of electron 559.9999984 magnetization augmentation part 35.0935428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 1.1412 free energy = -0.677246073768E+03 energy without entropy= -0.677246073768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4786612E-03 (-0.1125890E-03) number of electron 559.9999984 magnetization augmentation part 35.0935428 magnetization free energy = -0.677245595107E+03 energy without entropy= -0.677245595107E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5410 2 -35.5410 3 -35.1852 4 -35.1852 5 -35.0502 6 -35.0502 7 -35.0502 8 -35.0502 9 -39.0610 10 -39.1373 11 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-0.005322 0.000000 0.006635 15.05966 0.00000 6.82109 0.005322 0.000000 -0.006635 2.18430 0.00000 5.69278 -0.004908 0.000000 0.030531 16.80726 0.00000 3.63590 0.004908 0.000000 -0.030531 23.52194 6.17050 0.96029 -0.019414 0.006338 -0.001313 15.41848 6.17050 8.08526 0.019414 0.006338 0.001313 5.44405 1.79197 8.22682 0.019414 -0.006338 0.001313 13.54751 1.79197 1.10186 -0.019414 -0.006338 -0.001313 20.45967 3.87563 8.53164 0.015880 -0.037425 0.007513 18.48074 3.87563 0.51391 -0.015880 -0.037425 -0.007513 8.50632 4.08684 0.65547 -0.015880 0.037425 -0.007513 10.48525 4.08684 8.67321 0.015880 0.037425 0.007513 20.98820 4.12265 3.76907 -0.012366 0.002577 -0.030390 17.95222 4.12265 5.27648 0.012366 0.002577 0.030390 7.97779 3.83982 5.41805 0.012366 -0.002577 0.030390 11.01377 3.83982 3.91063 -0.012366 -0.002577 -0.030390 20.78673 5.04087 6.00473 -0.023039 -0.002835 0.016701 18.15369 5.04087 3.04082 0.023039 -0.002835 -0.016701 8.17926 2.92160 3.18238 0.023039 0.002835 -0.016701 10.81230 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25.57538 5.28465 9.10030 -0.007566 -0.006229 0.011340 13.36503 5.28465 -0.05475 0.007566 -0.006229 -0.011340 0.82322 0.00000 1.89136 -0.049751 0.000000 -0.019274 18.16834 0.00000 7.43732 0.049751 0.000000 0.019274 10.04758 0.00000 6.61474 -0.079149 0.000000 0.017930 8.94398 0.00000 2.71394 0.079149 0.000000 -0.017930 3.62858 2.69466 6.08846 0.016688 0.048963 0.000190 15.36298 2.69466 3.24023 -0.016688 0.048963 -0.000190 25.33741 5.26781 3.09866 -0.016688 -0.048963 -0.000190 13.60301 5.26781 5.94689 0.016688 -0.048963 0.000190 20.50362 5.81406 1.43171 -0.005063 -0.011434 -0.057163 18.43680 5.81406 7.61384 0.005063 -0.011434 0.057163 8.46237 2.14841 7.75540 0.005063 0.011434 0.057163 10.52919 2.14841 1.57328 -0.005063 0.011434 -0.057163 19.80677 2.14793 6.21785 0.007180 -0.035811 0.043206 19.13365 2.14793 2.82770 -0.007180 -0.035811 -0.043206 9.15922 5.81454 2.96926 -0.007180 0.035811 -0.043206 9.83234 5.81454 6.35942 0.007180 0.035811 0.043206 3.61196 2.99003 3.17189 -0.017320 -0.014589 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-0.007135 0.021522 0.008298 15.29141 2.00845 6.25050 0.007135 0.021522 -0.008298 25.26584 5.95402 6.10894 0.007135 -0.021522 -0.008298 13.67457 5.95402 2.93661 -0.007135 -0.021522 0.008298 22.71593 3.20111 2.42478 0.020022 0.001995 0.010033 16.22448 3.20111 6.62077 -0.020022 0.001995 -0.010033 6.25006 4.76136 6.76234 -0.020022 -0.001995 -0.010033 12.74151 4.76136 2.56634 0.020022 -0.001995 0.010033 13.24350 0.00000 7.66323 0.005964 0.000000 -0.027556 5.74807 0.00000 1.66545 -0.005964 0.000000 0.027556 12.27384 0.00000 8.93486 -0.018943 0.000000 0.006382 6.71772 0.00000 0.39382 0.018943 0.000000 -0.006382 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6183911136 eV energy without entropy= -689.6183911136 energy(sigma->0) = -689.61839111 d Force = 0.6799591E-02[ 0.469E-02, 0.891E-02] d Energy = 0.7082012E-02-0.282E-03 d Force =-0.1204854E+01[-0.121E+01,-0.120E+01] d Ewald =-0.3752735E+01 0.255E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007082 1 .order -0.007202 -0.009416 -0.004987 (g-gl).g = 0.365E-01 g.g = 0.412E-01 gl.gl = 0.360E-01 g(Force) = 0.400E-01 g(Stress)= 0.124E-02 ortho =-0.171E-02 gamma = 1.01540 trial = 0.23840 opt step = 0.50685 (harmonic = 0.50685) maximal distance =0.01242134 next E = -689.621319 (d E = -0.01001) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2525900E-02 (-0.2359399E+00) number of electron 559.9999977 magnetization augmentation part 35.1041728 magnetization free energy = -0.677248599669E+03 energy without entropy= -0.677248599669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3506664E-02 (-0.4972357E-02) number of electron 559.9999977 magnetization augmentation part 35.0952213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 free energy = -0.677252106333E+03 energy without entropy= -0.677252106333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5990365E-03 (-0.1285783E-03) number of electron 559.9999977 magnetization augmentation part 35.0952213 magnetization free energy = -0.677251507296E+03 energy without entropy= -0.677251507296E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5440 2 -35.5440 3 -35.1937 4 -35.1937 5 -35.0501 6 -35.0501 7 -35.0501 8 -35.0501 9 -39.0653 10 -39.1681 11 -39.0416 12 -39.0416 13 -39.0640 14 -39.0640 15 -39.0640 16 -39.0640 17 -95.1218 18 -95.1218 19 -95.1218 20 -95.1218 21 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0.008401 0.022772 -0.006888 25.26384 5.95601 6.11270 0.008401 -0.022772 -0.006888 13.67154 5.95601 2.93984 -0.008401 -0.022772 0.006888 22.71354 3.20422 2.42920 -0.013603 0.007099 -0.009713 16.22184 3.20422 6.62334 0.013603 0.007099 0.009713 6.24915 4.76199 6.76312 0.013603 -0.007099 0.009713 12.74084 4.76199 2.56899 -0.013603 -0.007099 -0.009713 13.24152 0.00000 7.66382 -0.023346 -0.000000 -0.020356 5.74846 0.00000 1.66829 0.023346 -0.000000 0.020356 12.27295 0.00000 8.93734 -0.021681 -0.000000 -0.045560 6.71703 0.00000 0.39477 0.021681 -0.000000 0.045560 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6202676265 eV energy without entropy= -689.6202676265 energy(sigma->0) = -689.62026763 d Force = 0.2059907E-02[-0.117E-02, 0.529E-02] d Energy = 0.1876513E-02 0.183E-03 d Force =-0.1379451E+01[-0.139E+01,-0.137E+01] d Ewald =-0.4247012E+01 0.287E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3092952E-02 (-0.1315531E+00) number of electron 559.9999972 magnetization augmentation part 35.0963953 magnetization free energy = -0.677255199284E+03 energy without entropy= -0.677255199284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2012838E-02 (-0.2735813E-02) number of electron 559.9999972 magnetization augmentation part 35.0922599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0936 1.0936 free energy = -0.677257212122E+03 energy without entropy= -0.677257212122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2985295E-03 (-0.6419981E-04) number of electron 559.9999972 magnetization augmentation part 35.0922599 magnetization free energy = -0.677256913592E+03 energy without entropy= -0.677256913592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5464 2 -35.5464 3 -35.1956 4 -35.1956 5 -35.0468 6 -35.0468 7 -35.0468 8 -35.0468 9 -39.0753 10 -39.1814 11 -39.0439 12 -39.0439 13 -39.0586 14 -39.0586 15 -39.0586 16 -39.0586 17 -95.1201 18 -95.1201 19 -95.1201 20 -95.1201 21 -94.8701 22 -94.8701 23 -94.8701 24 -94.8701 25 -93.8868 26 -93.8868 27 -93.3920 28 -93.3920 29 -93.2100 30 -93.2100 31 -93.2100 32 -93.2100 33 -74.4296 34 -74.4296 35 -74.4296 36 -74.4296 37 -74.6083 38 -74.6083 39 -74.6083 40 -74.6083 41 -74.6099 42 -74.6098 43 -74.6099 44 -74.6098 45 -74.7955 46 -74.7955 47 -74.7955 48 -74.7955 49 -74.6452 50 -74.6452 51 -74.6452 52 -74.6452 53 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alpha+bet : -7.7241 Fermi energy: -0.1224523155 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2621 2.00000 2 -28.2621 2.00000 3 -27.9280 2.00000 4 -27.9279 2.00000 5 -27.7761 2.00000 6 -27.7760 2.00000 7 -27.7695 2.00000 8 -27.7694 2.00000 9 -23.5358 2.00000 10 -23.5265 2.00000 11 -23.4743 2.00000 12 -23.4708 2.00000 13 -23.2738 2.00000 14 -23.2681 2.00000 15 -23.2107 2.00000 16 -23.2063 2.00000 17 -20.0497 2.00000 18 -20.0279 2.00000 19 -19.9737 2.00000 20 -19.9616 2.00000 21 -19.9044 2.00000 22 -19.8873 2.00000 23 -19.8719 2.00000 24 -19.8629 2.00000 25 -19.8126 2.00000 26 -19.8039 2.00000 27 -19.8028 2.00000 28 -19.7956 2.00000 29 -19.7113 2.00000 30 -19.6988 2.00000 31 -19.6962 2.00000 32 -19.6840 2.00000 33 -19.6820 2.00000 34 -19.6775 2.00000 35 -19.6431 2.00000 36 -19.6372 2.00000 37 -19.3981 2.00000 38 -19.3531 2.00000 39 -19.3372 2.00000 40 -19.3328 2.00000 41 -19.3112 2.00000 42 -19.3014 2.00000 43 -19.2961 2.00000 44 -19.2926 2.00000 45 -19.2696 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7.1274 0.00000 297 7.1606 0.00000 298 7.2588 0.00000 299 7.3416 0.00000 300 7.4195 0.00000 301 7.4790 0.00000 302 7.5040 0.00000 303 7.5831 0.00000 304 7.5889 0.00000 305 7.5894 0.00000 306 7.6291 0.00000 307 7.6304 0.00000 308 7.7186 0.00000 309 7.7381 0.00000 310 7.7873 0.00000 311 7.8186 0.00000 312 7.8332 0.00000 313 7.8622 0.00000 314 7.9387 0.00000 315 7.9620 0.00000 316 7.9677 0.00000 317 7.9765 0.00000 318 7.9871 0.00000 319 7.9987 0.00000 320 8.0553 0.00000 321 8.0888 0.00000 322 8.1025 0.00000 323 8.1355 0.00000 324 8.2125 0.00000 325 8.2414 0.00000 326 8.2555 0.00000 327 8.2777 0.00000 328 8.3243 0.00000 329 8.3973 0.00000 330 8.4328 0.00000 331 8.4429 0.00000 332 8.4614 0.00000 333 8.4985 0.00000 334 8.5143 0.00000 335 8.5249 0.00000 336 8.5334 0.00000 337 8.6037 0.00000 338 8.6052 0.00000 339 8.6914 0.00000 340 8.6944 0.00000 341 8.7312 0.00000 342 8.7333 0.00000 343 8.7778 0.00000 344 8.7906 0.00000 345 8.8037 0.00000 346 8.8534 0.00000 347 8.8691 0.00000 348 8.8903 0.00000 349 8.9430 0.00000 350 8.9971 0.00000 351 9.0387 0.00000 352 9.0639 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2621 2.00000 2 -28.2621 2.00000 3 -27.9280 2.00000 4 -27.9279 2.00000 5 -27.7761 2.00000 6 -27.7761 2.00000 7 -27.7695 2.00000 8 -27.7695 2.00000 9 -23.5351 2.00000 10 -23.5273 2.00000 11 -23.4751 2.00000 12 -23.4700 2.00000 13 -23.2742 2.00000 14 -23.2677 2.00000 15 -23.2102 2.00000 16 -23.2067 2.00000 17 -20.0496 2.00000 18 -20.0274 2.00000 19 -19.9740 2.00000 20 -19.9628 2.00000 21 -19.8978 2.00000 22 -19.8926 2.00000 23 -19.8737 2.00000 24 -19.8593 2.00000 25 -19.8151 2.00000 26 -19.8067 2.00000 27 -19.8004 2.00000 28 -19.7967 2.00000 29 -19.7092 2.00000 30 -19.6984 2.00000 31 -19.6939 2.00000 32 -19.6884 2.00000 33 -19.6829 2.00000 34 -19.6756 2.00000 35 -19.6403 2.00000 36 -19.6395 2.00000 37 -19.3961 2.00000 38 -19.3548 2.00000 39 -19.3394 2.00000 40 -19.3328 2.00000 41 -19.3118 2.00000 42 -19.3024 2.00000 43 -19.2947 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0.832E-10 0.433E-12 -.742E-12 -.853E-12 -.106E-13 -.355E-14 -.178E-14 -.193E-10 -.185E-10 -.432E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48952 0.00000 3.86353 -0.030052 -0.000000 -0.000389 5.49948 0.00000 5.47135 0.030052 -0.000000 0.000389 2.87447 0.00000 8.82934 0.020036 -0.000000 0.025172 16.11453 0.00000 0.50555 -0.020036 -0.000000 -0.025172 23.05534 4.89252 7.75346 -0.013120 0.006268 -0.000686 15.87621 4.89252 1.30550 0.013120 0.006268 0.000686 5.90493 3.07637 1.44347 0.013120 -0.006268 0.000686 13.08407 3.07637 7.89142 -0.013120 -0.006268 -0.000686 9.49450 0.00000 4.66744 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.50887 3.98444 4.73643 0.000000 -0.000000 0.000000 14.48014 3.98444 4.59846 0.000000 -0.000000 0.000000 19.74415 4.00259 2.11314 0.008005 0.019263 -0.018040 19.18740 4.00259 6.94582 -0.008005 0.019263 0.018040 9.21613 3.96630 7.08378 -0.008005 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-0.000000 -0.016380 5.74905 0.00000 1.67079 0.028979 -0.000000 0.016380 12.27226 0.00000 8.93847 -0.021903 -0.000000 -0.036182 6.71675 0.00000 0.39642 0.021903 -0.000000 0.036182 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6239431640 eV energy without entropy= -689.6239431640 energy(sigma->0) = -689.62394316 d Force = 0.3785534E-02[ 0.201E-02, 0.556E-02] d Energy = 0.3675537E-02 0.110E-03 d Force =-0.2572482E+01[-0.258E+01,-0.257E+01] d Ewald =-0.3981354E+01 0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003676 1 .order -0.004073 -0.005816 -0.002330 (g-gl).g = 0.270E-01 g.g = 0.222E-01 gl.gl = 0.412E-01 g(Force) = 0.219E-01 g(Stress)= 0.357E-03 ortho =-0.356E-02 gamma = 0.65574 trial = 0.29209 opt step = 0.48735 (harmonic = 0.48735) maximal distance =0.00837064 next E = -689.625119 (d E = -0.00485) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4940220E-03 (-0.5827986E-01) number of electron 559.9999969 magnetization augmentation part 35.0953422 magnetization free energy = -0.677257706144E+03 energy without entropy= -0.677257706144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8548516E-03 (-0.1195267E-02) number of electron 559.9999969 magnetization augmentation part 35.0922275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 1.1138 free energy = -0.677258560995E+03 energy without entropy= -0.677258560995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1337210E-03 (-0.2889564E-04) number of electron 559.9999969 magnetization augmentation part 35.0922275 magnetization free energy = -0.677258427274E+03 energy without entropy= -0.677258427274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5491 2 -35.5491 3 -35.1942 4 -35.1942 5 -35.0437 6 -35.0437 7 -35.0437 8 -35.0437 9 -39.0876 10 -39.1839 11 -39.0441 12 -39.0441 13 -39.0566 14 -39.0566 15 -39.0566 16 -39.0566 17 -95.1199 18 -95.1199 19 -95.1199 20 -95.1199 21 -94.8670 22 -94.8670 23 -94.8670 24 -94.8670 25 -93.8889 26 -93.8889 27 -93.3947 28 -93.3947 29 -93.2100 30 -93.2100 31 -93.2100 32 -93.2100 33 -74.4298 34 -74.4298 35 -74.4298 36 -74.4298 37 -74.6028 38 -74.6028 39 -74.6028 40 -74.6028 41 -74.6097 42 -74.6097 43 -74.6097 44 -74.6097 45 -74.8045 46 -74.8045 47 -74.8045 48 -74.8045 49 -74.6430 50 -74.6430 51 -74.6430 52 -74.6430 53 -74.5134 54 -74.5134 55 -74.5134 56 -74.5134 57 -74.6925 58 -74.6925 59 -74.6925 60 -74.6925 61 -74.1752 62 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0.0000 0.0000 band No. band energies occupation 1 -28.2648 2.00000 2 -28.2648 2.00000 3 -27.9265 2.00000 4 -27.9265 2.00000 5 -27.7729 2.00000 6 -27.7729 2.00000 7 -27.7664 2.00000 8 -27.7664 2.00000 9 -23.5375 2.00000 10 -23.5297 2.00000 11 -23.4773 2.00000 12 -23.4722 2.00000 13 -23.2743 2.00000 14 -23.2679 2.00000 15 -23.2103 2.00000 16 -23.2067 2.00000 17 -20.0464 2.00000 18 -20.0246 2.00000 19 -19.9710 2.00000 20 -19.9608 2.00000 21 -19.8994 2.00000 22 -19.8930 2.00000 23 -19.8774 2.00000 24 -19.8634 2.00000 25 -19.8138 2.00000 26 -19.8090 2.00000 27 -19.8021 2.00000 28 -19.7949 2.00000 29 -19.7083 2.00000 30 -19.6964 2.00000 31 -19.6947 2.00000 32 -19.6832 2.00000 33 -19.6784 2.00000 34 -19.6759 2.00000 35 -19.6366 2.00000 36 -19.6360 2.00000 37 -19.3996 2.00000 38 -19.3550 2.00000 39 -19.3428 2.00000 40 -19.3401 2.00000 41 -19.3130 2.00000 42 -19.3031 2.00000 43 -19.2898 2.00000 44 -19.2881 2.00000 45 -19.2652 2.00000 46 -19.2616 2.00000 47 -19.2126 2.00000 48 -19.2107 2.00000 49 -19.1891 2.00000 50 -19.1596 2.00000 51 -19.1273 2.00000 52 -19.0998 2.00000 53 -19.0928 2.00000 54 -19.0920 2.00000 55 -19.0354 2.00000 56 -19.0297 2.00000 57 -19.0271 2.00000 58 -19.0176 2.00000 59 -18.9664 2.00000 60 -18.9500 2.00000 61 -18.9086 2.00000 62 -18.8900 2.00000 63 -13.5490 2.00000 64 -13.5489 2.00000 65 -12.9874 2.00000 66 -12.9867 2.00000 67 -12.9419 2.00000 68 -12.9415 2.00000 69 -12.8234 2.00000 70 -12.8231 2.00000 71 -11.7683 2.00000 72 -11.7679 2.00000 73 -11.7622 2.00000 74 -11.7616 2.00000 75 -11.7362 2.00000 76 -11.7361 2.00000 77 -11.4589 2.00000 78 -11.4588 2.00000 79 -11.4256 2.00000 80 -11.4251 2.00000 81 -11.4116 2.00000 82 -11.4110 2.00000 83 -11.3479 2.00000 84 -11.3478 2.00000 85 -11.3160 2.00000 86 -11.3160 2.00000 87 -11.2877 2.00000 88 -11.2877 2.00000 89 -11.2614 2.00000 90 -11.2612 2.00000 91 -11.2571 2.00000 92 -11.2570 2.00000 93 -11.2437 2.00000 94 -11.2437 2.00000 95 -9.5759 2.00000 96 -9.4592 2.00000 97 -9.3770 2.00000 98 -9.2638 2.00000 99 -9.1906 2.00000 100 -9.0872 2.00000 101 -8.9779 2.00000 102 -8.8765 2.00000 103 -8.0873 2.00000 104 -7.9684 2.00000 105 -7.9347 2.00000 106 -7.8414 2.00000 107 -7.8127 2.00000 108 -7.8034 2.00000 109 -7.7532 2.00000 110 -7.7519 2.00000 111 -7.6917 2.00000 112 -7.6840 2.00000 113 -7.5986 2.00000 114 -7.5933 2.00000 115 -7.5917 2.00000 116 -7.5753 2.00000 117 -7.5347 2.00000 118 -7.5309 2.00000 119 -7.4654 2.00000 120 -7.4605 2.00000 121 -7.4316 2.00000 122 -7.3972 2.00000 123 -7.2843 2.00000 124 -7.2452 2.00000 125 -7.1704 2.00000 126 -7.1233 2.00000 127 -7.1035 2.00000 128 -7.0939 2.00000 129 -6.8632 2.00000 130 -6.8593 2.00000 131 -6.8156 2.00000 132 -6.7638 2.00000 133 -6.7238 2.00000 134 -6.6897 2.00000 135 -6.6753 2.00000 136 -6.6216 2.00000 137 -6.5786 2.00000 138 -6.5426 2.00000 139 -6.4801 2.00000 140 -6.4007 2.00000 141 -6.3777 2.00000 142 -6.3774 2.00000 143 -6.2357 2.00000 144 -6.2336 2.00000 145 -6.1021 2.00000 146 -6.0885 2.00000 147 -5.8888 2.00000 148 -5.8691 2.00000 149 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154.84359 0.00007 -0.00035 -0.42056 Kinetic 10185.42407 10404.58528 10166.09102 0.06748 -0.00056 -17.78800 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.05314 -15.14435 -13.75422 -0.00000 0.00000 0.44482 ------------------------------------------------------------------------------------- Total -0.53031 -0.01844 -0.95476 0.00000 0.00000 0.48176 in kB -0.55701 -0.01937 -1.00283 0.00000 0.00000 0.50601 external pressure = -0.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1525.38 direct lattice vectors reciprocal lattice vectors 19.940633217 0.000000000 -0.273498833 0.050217108 -0.062729887 0.004976018 9.970316609 7.970682277 -0.136749417 0.000000000 0.125459774 0.000000000 -0.952280575 0.000000000 9.610249751 0.001429133 0.000000000 0.104197181 length of vectors 19.942508737 12.765488226 9.657315288 0.080508120 0.125459774 0.104206982 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0.451E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48834 0.00000 3.86454 -0.028797 -0.000000 -0.000669 5.50001 0.00000 5.47221 0.028797 -0.000000 0.000669 2.87575 0.00000 8.83030 0.019182 -0.000000 0.025602 16.11260 0.00000 0.50645 -0.019182 -0.000000 -0.025602 23.05386 4.89426 7.75542 -0.012683 0.003696 0.001375 15.87513 4.89426 1.30783 0.012683 0.003696 -0.001375 5.90481 3.07642 1.44458 0.012683 -0.003696 -0.001375 13.08354 3.07642 7.89217 -0.012683 -0.003696 0.001375 9.49418 0.00000 4.66838 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50902 3.98534 4.73675 0.000000 -0.000000 -0.000000 14.47933 3.98534 4.60000 0.000000 -0.000000 -0.000000 19.74249 4.00376 2.11442 0.006818 0.017645 -0.013635 19.18650 4.00376 6.94884 -0.006818 0.017645 0.013635 9.21618 3.96692 7.08559 -0.006818 -0.017645 0.013635 9.77217 3.96692 2.25116 0.006818 -0.017645 -0.013635 21.37137 5.23763 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-0.022251 -0.000000 -0.028539 6.71655 0.00000 0.39753 0.022251 -0.000000 0.028539 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6242939010 eV energy without entropy= -689.6242939010 energy(sigma->0) = -689.62429390 d Force = 0.4579038E-03[-0.428E-03, 0.134E-02] d Energy = 0.3507371E-03 0.107E-03 d Force =-0.1722795E+01[-0.172E+01,-0.172E+01] d Ewald =-0.2664456E+01 0.942E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1105248E-02 (-0.1358059E+00) number of electron 559.9999967 magnetization augmentation part 35.0920182 magnetization free energy = -0.677259666243E+03 energy without entropy= -0.677259666243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2526398E-02 (-0.3312248E-02) number of electron 559.9999967 magnetization augmentation part 35.0933619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0974 1.0974 free energy = -0.677262192641E+03 energy without entropy= -0.677262192641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3847176E-03 (-0.7565178E-04) number of electron 559.9999967 magnetization augmentation part 35.0933619 magnetization free energy = -0.677261807923E+03 energy without entropy= -0.677261807923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5474 2 -35.5474 3 -35.1899 4 -35.1899 5 -35.0419 6 -35.0420 7 -35.0419 8 -35.0420 9 -39.0892 10 -39.1709 11 -39.0423 12 -39.0423 13 -39.0581 14 -39.0581 15 -39.0581 16 -39.0581 17 -95.1178 18 -95.1178 19 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2.01411 6.25709 0.001614 -0.019613 -0.003087 25.25876 5.95920 6.12274 0.001614 0.019613 -0.003087 13.66444 5.95920 2.94809 -0.001614 0.019613 0.003087 22.70630 3.21046 2.44099 0.011485 -0.000022 0.005710 16.21690 3.21046 6.62985 -0.011485 -0.000022 -0.005710 6.24865 4.76286 6.76420 -0.011485 0.000022 -0.005710 12.73805 4.76286 2.57533 0.011485 0.000022 0.005710 13.23643 0.00000 7.66423 -0.004558 -0.000000 -0.016691 5.75027 0.00000 1.67530 0.004558 -0.000000 0.016691 12.27049 0.00000 8.93957 -0.018663 -0.000000 0.004004 6.71621 0.00000 0.39996 0.018663 -0.000000 -0.004004 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6288476858 eV energy without entropy= -689.6288476858 energy(sigma->0) = -689.62884769 d Force = 0.4360455E-02[ 0.203E-02, 0.669E-02] d Energy = 0.4553785E-02-0.193E-03 d Force =-0.2415874E+01[-0.243E+01,-0.240E+01] d Ewald =-0.2575504E+01 0.160E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004554 1 .order -0.004911 -0.007202 -0.002619 (g-gl).g = 0.194E-01 g.g = 0.227E-01 gl.gl = 0.222E-01 g(Force) = 0.221E-01 g(Stress)= 0.615E-03 ortho =-0.113E-02 gamma = 0.87181 trial = 0.33114 opt step = 0.52034 (harmonic = 0.52034) maximal distance =0.00881069 next E = -689.629953 (d E = -0.00566) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1398084E-02 (-0.4340313E-01) number of electron 559.9999966 magnetization augmentation part 35.0944748 magnetization free energy = -0.677260794558E+03 energy without entropy= -0.677260794558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7258862E-03 (-0.1023393E-02) number of electron 559.9999966 magnetization augmentation part 35.0948845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 1.1413 free energy = -0.677261520444E+03 energy without entropy= -0.677261520444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1218384E-03 (-0.2654449E-04) number of electron 559.9999966 magnetization augmentation part 35.0948845 magnetization free energy = -0.677261398605E+03 energy without entropy= -0.677261398605E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5450 2 -35.5450 3 -35.1869 4 -35.1869 5 -35.0435 6 -35.0435 7 -35.0435 8 -35.0435 9 -39.0870 10 -39.1561 11 -39.0408 12 -39.0408 13 -39.0606 14 -39.0606 15 -39.0606 16 -39.0606 17 -95.1157 18 -95.1157 19 -95.1157 20 -95.1157 21 -94.8640 22 -94.8640 23 -94.8640 24 -94.8640 25 -93.8897 26 -93.8897 27 -93.3853 28 -93.3853 29 -93.2145 30 -93.2145 31 -93.2145 32 -93.2145 33 -74.4361 34 -74.4361 35 -74.4361 36 -74.4361 37 -74.6185 38 -74.6185 39 -74.6185 40 -74.6185 41 -74.6169 42 -74.6169 43 -74.6169 44 -74.6169 45 -74.7897 46 -74.7897 47 -74.7897 48 -74.7897 49 -74.6054 50 -74.6054 51 -74.6054 52 -74.6054 53 -74.5325 54 -74.5325 55 -74.5325 56 -74.5325 57 -74.6762 58 -74.6762 59 -74.6762 60 -74.6762 61 -74.1825 62 -74.1825 63 -74.1825 64 -74.1825 65 -75.1695 66 -75.1695 67 -74.8413 68 -74.8413 69 -75.0779 70 -75.0780 71 -75.0779 72 -75.0780 73 -74.9257 74 -74.9257 75 -74.9257 76 -74.9257 77 -75.2350 78 -75.2350 79 -75.2350 80 -75.2350 81 -75.1356 82 -75.1356 83 -75.1356 84 -75.1356 85 -75.0080 86 -75.0080 87 -38.6365 88 -38.6365 89 -39.0687 90 -39.0687 91 -37.9994 92 -37.9994 93 -38.9127 94 -38.9127 95 -38.2292 96 -38.2292 97 -38.2292 98 -38.2292 99 -38.5519 100 -38.5520 101 -38.5519 102 -38.5520 103 -38.3576 104 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0.046912 0.000927 0.031322 0.81797 0.00000 1.88274 0.093230 0.000000 0.121217 18.16779 0.00000 7.45838 -0.093230 0.000000 -0.121217 10.03500 0.00000 6.62535 0.026254 0.000000 0.062946 8.95076 0.00000 2.71577 -0.026254 0.000000 -0.062946 3.62940 2.69668 6.08977 0.021489 -0.006585 0.015233 15.35636 2.69668 3.25135 -0.021489 -0.006585 -0.015233 25.32343 5.27814 3.11838 -0.021489 0.006585 -0.015233 13.59647 5.27814 5.95679 0.021489 0.006585 0.015233 20.48648 5.81979 1.43882 -0.000725 0.032977 0.011763 18.43341 5.81979 7.63635 0.000725 0.032977 -0.011763 8.46635 2.15503 7.76933 0.000725 -0.032977 -0.011763 10.51941 2.15503 1.57179 -0.000725 -0.032977 0.011763 19.81305 2.16118 6.23328 0.008061 -0.041237 -0.003143 19.10684 2.16118 2.84189 -0.008061 -0.041237 0.003143 9.13977 5.81364 2.97487 -0.008061 0.041237 0.003143 9.84599 5.81364 6.36625 0.008061 0.041237 -0.003143 3.61404 2.99611 3.17350 -0.023194 0.026971 0.001297 15.37172 2.99611 6.16762 0.023194 0.026971 -0.001297 25.33879 4.97871 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-0.003892 25.25724 5.95997 6.12514 0.000257 0.020011 -0.003892 13.66266 5.95997 2.95002 -0.000257 0.020011 0.003892 22.70425 3.21181 2.44384 0.021292 -0.002439 0.011989 16.21564 3.21181 6.63132 -0.021292 -0.002439 -0.011989 6.24857 4.76301 6.76430 -0.021292 0.002439 -0.011989 12.73719 4.76301 2.57682 0.021292 0.002439 0.011989 13.23502 0.00000 7.66420 0.011772 0.000000 -0.018882 5.75074 0.00000 1.67692 -0.011772 0.000000 0.018882 12.26974 0.00000 8.93976 -0.016961 0.000000 0.023090 6.71601 0.00000 0.40136 0.016961 0.000000 -0.023090 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6291032271 eV energy without entropy= -689.6291032271 energy(sigma->0) = -689.62910323 d Force = 0.3484989E-03[-0.462E-03, 0.116E-02] d Energy = 0.2555413E-03 0.930E-04 d Force =-0.1389469E+01[-0.139E+01,-0.139E+01] d Ewald =-0.1482201E+01 0.927E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7912128E-03 (-0.1507981E+00) number of electron 559.9999963 magnetization augmentation part 35.0921024 magnetization free energy = -0.677260729231E+03 energy without entropy= -0.677260729231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2368534E-02 (-0.3498787E-02) number of electron 559.9999963 magnetization augmentation part 35.0989855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 1.0438 free energy = -0.677263097765E+03 energy without entropy= -0.677263097765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4493281E-03 (-0.7996009E-04) number of electron 559.9999963 magnetization augmentation part 35.0989855 magnetization free energy = -0.677262648437E+03 energy without entropy= -0.677262648437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5409 2 -35.5409 3 -35.1858 4 -35.1858 5 -35.0438 6 -35.0438 7 -35.0438 8 -35.0438 9 -39.0805 10 -39.1543 11 -39.0415 12 -39.0415 13 -39.0546 14 -39.0546 15 -39.0546 16 -39.0546 17 -95.1125 18 -95.1125 19 -95.1125 20 -95.1125 21 -94.8634 22 -94.8634 23 -94.8634 24 -94.8634 25 -93.8869 26 -93.8869 27 -93.3789 28 -93.3789 29 -93.2157 30 -93.2157 31 -93.2157 32 -93.2157 33 -74.4285 34 -74.4285 35 -74.4285 36 -74.4285 37 -74.6146 38 -74.6146 39 -74.6146 40 -74.6146 41 -74.6106 42 -74.6106 43 -74.6106 44 -74.6106 45 -74.7782 46 -74.7782 47 -74.7782 48 -74.7782 49 -74.6112 50 -74.6112 51 -74.6112 52 -74.6112 53 -74.5173 54 -74.5173 55 -74.5173 56 -74.5173 57 -74.6866 58 -74.6866 59 -74.6866 60 -74.6866 61 -74.1977 62 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0.181E-10 -.335E-10 -.272E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47917 0.00000 3.86946 -0.032427 0.000000 0.000550 5.50330 0.00000 5.47450 0.032427 0.000000 -0.000550 2.88245 0.00000 8.83281 0.013834 0.000000 0.022106 16.10002 0.00000 0.51115 -0.013834 0.000000 -0.022106 23.04266 4.90115 7.76435 -0.016990 0.003995 -0.000626 15.86777 4.90115 1.31909 0.016990 0.003995 0.000626 5.90379 3.07642 1.44935 0.016990 -0.003995 0.000626 13.07868 3.07642 7.89462 -0.016990 -0.003995 -0.000626 9.49123 0.00000 4.67198 0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50924 3.98879 4.73711 0.000000 0.000000 0.000000 14.47323 3.98879 4.60685 -0.000000 0.000000 0.000000 19.73142 4.00898 2.12149 -0.006952 -0.011741 0.005521 19.17901 4.00898 6.96195 0.006952 -0.011741 -0.005521 9.21503 3.96859 7.09221 0.006952 0.011741 -0.005521 9.76744 3.96859 2.25175 -0.006952 0.011741 0.005521 21.35859 5.24135 4.68569 0.023956 0.073270 -0.016341 17.55184 5.24135 4.39775 -0.023956 0.073270 0.016341 7.58786 2.73622 4.52801 -0.023956 -0.073270 0.016341 11.39461 2.73622 4.81595 0.023956 -0.073270 -0.016341 17.05906 2.76021 9.27072 0.058886 -0.070833 0.036178 21.85138 2.76021 -0.18728 -0.058886 -0.070833 -0.036178 11.88739 5.21736 -0.05702 -0.058886 0.070833 -0.036178 7.09507 5.21736 9.40098 0.058886 0.070833 0.036178 3.92966 0.00000 2.51841 -0.011940 0.000000 0.004211 15.05281 0.00000 6.82556 0.011940 0.000000 -0.004211 2.19059 0.00000 5.70230 0.002442 0.000000 0.028666 16.79188 0.00000 3.64167 -0.002442 0.000000 -0.028666 23.49510 6.18103 0.98567 -0.022236 0.014214 0.001356 15.41534 6.18103 8.09777 0.022236 0.014214 -0.001356 5.45135 1.79654 8.22803 0.022236 -0.014214 -0.001356 13.53111 1.79654 1.11593 -0.022236 -0.014214 0.001356 20.44968 3.88151 8.55423 -0.017400 0.005407 -0.009477 18.46076 3.88151 0.52922 0.017400 0.005407 0.009477 8.49678 4.09607 0.65948 0.017400 -0.005407 0.009477 10.48569 4.09607 8.68449 -0.017400 -0.005407 -0.009477 20.96433 4.13626 3.78676 -0.037069 -0.047060 -0.044674 17.94611 4.13626 5.29668 0.037069 -0.047060 0.044674 7.98212 3.84131 5.42694 0.037069 0.047060 0.044674 11.00034 3.84131 3.91702 -0.037069 0.047060 -0.044674 20.76655 5.05416 6.02380 -0.010663 0.007023 0.017718 18.14388 5.05416 3.05964 0.010663 0.007023 -0.017718 8.17990 2.92341 3.18990 0.010663 -0.007023 -0.017718 10.80257 2.92341 6.15406 -0.010663 -0.007023 0.017718 20.91915 6.55426 4.09161 -0.011740 0.007633 -0.001381 17.99129 6.55426 4.99183 0.011740 0.007633 0.001381 8.02730 1.42331 5.12209 0.011740 -0.007633 0.001381 10.95516 1.42331 4.22187 -0.011740 -0.007633 -0.001381 20.37892 1.46448 8.82580 0.003056 0.010749 0.045665 18.53152 1.46448 0.25764 -0.003056 0.010749 -0.045665 8.56753 6.51309 0.38790 -0.003056 -0.010749 -0.045665 10.41493 6.51309 8.95607 0.003056 -0.010749 0.045665 21.31536 2.95152 1.18935 0.007170 0.004596 0.015485 17.59508 2.95152 7.89409 -0.007170 0.004596 -0.015485 7.63109 5.02605 8.02435 -0.007170 -0.004596 -0.015485 11.35137 5.02605 1.31961 0.007170 -0.004596 0.015485 22.84443 5.31579 4.80238 0.034308 -0.001049 0.002076 16.06601 5.31579 4.28106 -0.034308 -0.001049 -0.002076 6.10203 2.66178 4.41132 -0.034308 0.001049 -0.002076 12.88044 2.66178 4.93264 0.034308 0.001049 0.002076 3.39083 2.68847 0.08674 0.081340 -0.007664 0.029557 15.59164 2.68847 9.25722 -0.081340 -0.007664 -0.029557 25.55562 5.28910 9.12696 -0.081340 0.007664 -0.029557 13.35481 5.28910 -0.04352 0.081340 0.007664 0.029557 0.81750 0.00000 1.88297 -0.013790 0.000000 0.074302 18.16497 0.00000 7.46099 0.013790 0.000000 -0.074302 10.03194 0.00000 6.62805 -0.034693 0.000000 0.068434 8.95053 0.00000 2.71591 0.034693 0.000000 -0.068434 3.62980 2.69636 6.08976 0.027824 0.044155 0.000136 15.35267 2.69636 3.25420 -0.027824 0.044155 -0.000136 25.31665 5.28122 3.12394 -0.027824 -0.044155 -0.000136 13.59378 5.28122 5.95950 0.027824 -0.044155 0.000136 20.47913 5.82194 1.44210 0.020441 0.011698 -0.040286 18.43131 5.82194 7.64135 -0.020441 0.011698 0.040286 8.46732 2.15564 7.77161 -0.020441 -0.011698 0.040286 10.51514 2.15564 1.57236 0.020441 -0.011698 -0.040286 19.81189 2.16354 6.23566 -0.001623 -0.049732 0.050438 19.09855 2.16354 2.84779 0.001623 -0.049732 -0.050438 9.13457 5.81404 2.97805 0.001623 0.049732 -0.050438 9.84790 5.81404 6.36592 -0.001623 0.049732 0.050438 3.61400 2.99807 3.17400 -0.003594 -0.011825 0.005319 15.36847 2.99807 6.16997 0.003594 -0.011825 -0.005319 25.33245 4.97950 6.03970 0.003594 0.011825 -0.005319 13.57798 4.97950 3.04374 -0.003594 0.011825 0.005319 12.28555 0.00000 7.95982 -0.040603 0.000000 -0.027333 6.69691 0.00000 1.38414 0.040603 0.000000 0.027333 1.78832 0.00000 2.05088 -0.045853 0.000000 0.003363 17.19415 0.00000 7.29308 0.045853 0.000000 -0.003363 0.39149 0.00000 2.75541 -0.002545 0.000000 0.049594 18.59098 0.00000 6.58856 0.002545 0.000000 -0.049594 10.94413 0.00000 7.03410 0.003046 0.000000 0.008366 8.03834 0.00000 2.30987 -0.003046 0.000000 -0.008366 9.43500 0.00000 7.39559 0.008418 0.000000 -0.039843 9.54747 0.00000 1.94838 -0.008418 0.000000 0.039843 4.23179 2.39333 6.83641 0.002565 0.009701 0.012828 14.75068 2.39333 2.50756 -0.002565 0.009701 -0.012828 24.71466 5.58424 2.37730 -0.002565 -0.009701 -0.012828 14.19577 5.58424 6.70614 0.002565 -0.009701 0.012828 3.08564 1.90493 5.84466 -0.019213 -0.017121 -0.000621 15.89682 1.90493 3.49931 0.019213 -0.017121 0.000621 25.86081 6.07264 3.36904 0.019213 0.017121 0.000621 13.04963 6.07264 5.71440 -0.019213 0.017121 -0.000621 21.33902 5.75684 0.96013 -0.023867 0.002648 0.043010 17.57142 5.75684 8.12331 0.023867 0.002648 -0.043010 7.60743 2.22073 8.25358 0.023867 -0.002648 -0.043010 11.37504 2.22073 1.09039 -0.023867 -0.002648 0.043010 20.72032 6.26352 2.29240 -0.024596 -0.015222 0.027194 18.19011 6.26352 6.79104 0.024596 -0.015222 -0.027194 8.22613 1.71406 6.92130 0.024596 0.015222 -0.027194 10.75634 1.71406 2.42266 -0.024596 0.015222 0.027194 20.45541 2.02629 5.51747 0.056876 0.024525 -0.008263 18.45503 2.02629 3.56597 -0.056876 0.024525 0.008263 8.49104 5.95128 3.69623 -0.056876 -0.024525 0.008263 10.49142 5.95128 5.64774 0.056876 -0.024525 -0.008263 20.16323 1.69445 7.03627 -0.040019 0.040043 -0.083217 18.74720 1.69445 2.04717 0.040019 0.040043 0.083217 8.78322 6.28312 2.17743 0.040019 -0.040043 0.083217 10.19925 6.28312 7.16654 -0.040019 -0.040043 -0.083217 3.69422 2.01583 3.08400 -0.001409 0.009596 0.007292 15.28825 2.01583 6.25996 0.001409 0.009596 -0.007292 25.25223 5.96174 6.12970 0.001409 -0.009596 -0.007292 13.65820 5.96174 2.95374 -0.001409 -0.009596 0.007292 22.69882 3.21420 2.44962 -0.001348 0.002424 0.000390 16.21161 3.21420 6.63382 0.001348 0.002424 -0.000390 6.24763 4.76338 6.76409 0.001348 -0.002424 -0.000390 12.73484 4.76338 2.57988 -0.001348 -0.002424 0.000390 13.23161 0.00000 7.66375 0.025685 0.000000 -0.019370 5.75086 0.00000 1.68021 -0.025685 0.000000 0.019370 12.26715 0.00000 8.94036 -0.013869 0.000000 0.005130 6.71532 0.00000 0.40360 0.013869 0.000000 -0.005130 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6339950508 eV energy without entropy= -689.6339950508 energy(sigma->0) = -689.63399505 d Force = 0.4775899E-02[ 0.282E-02, 0.673E-02] d Energy = 0.4891824E-02-0.116E-03 d Force = 0.1871551E+01[ 0.187E+01, 0.187E+01] d Ewald = 0.2533707E+01-0.662E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004892 1 .order -0.005336 -0.007173 -0.003500 (g-gl).g = 0.215E-01 g.g = 0.214E-01 gl.gl = 0.227E-01 g(Force) = 0.211E-01 g(Stress)= 0.281E-03 ortho =-0.145E-02 gamma = 0.94760 trial = 0.35767 opt step = 0.69850 (harmonic = 0.69850) maximal distance =0.01247692 next E = -689.636107 (d E = -0.00700) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4828395E-02 (-0.1353161E+00) number of electron 559.9999961 magnetization augmentation part 35.0950246 magnetization free energy = -0.677258269371E+03 energy without entropy= -0.677258269371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1942240E-02 (-0.3061761E-02) number of electron 559.9999961 magnetization augmentation part 35.1016289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 1.0685 free energy = -0.677260211611E+03 energy without entropy= -0.677260211611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4130756E-03 (-0.7595546E-04) number of electron 559.9999961 magnetization augmentation part 35.1016289 magnetization free energy = -0.677259798535E+03 energy without entropy= -0.677259798535E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5388 2 -35.5388 3 -35.1893 4 -35.1893 5 -35.0466 6 -35.0466 7 -35.0466 8 -35.0466 9 -39.0719 10 -39.1616 11 -39.0449 12 -39.0449 13 -39.0445 14 -39.0445 15 -39.0445 16 -39.0445 17 -95.1090 18 -95.1090 19 -95.1090 20 -95.1090 21 -94.8656 22 -94.8656 23 -94.8656 24 -94.8656 25 -93.8869 26 -93.8869 27 -93.3742 28 -93.3742 29 -93.2173 30 -93.2173 31 -93.2173 32 -93.2173 33 -74.4218 34 -74.4218 35 -74.4218 36 -74.4218 37 -74.6091 38 -74.6091 39 -74.6091 40 -74.6091 41 -74.6040 42 -74.6040 43 -74.6040 44 -74.6040 45 -74.7653 46 -74.7653 47 -74.7653 48 -74.7653 49 -74.6183 50 -74.6183 51 -74.6183 52 -74.6183 53 -74.5046 54 -74.5046 55 -74.5046 56 -74.5046 57 -74.6960 58 -74.6960 59 -74.6960 60 -74.6960 61 -74.2144 62 -74.2144 63 -74.2144 64 -74.2144 65 -75.1801 66 -75.1801 67 -74.8421 68 -74.8421 69 -75.0842 70 -75.0842 71 -75.0842 72 -75.0842 73 -74.9149 74 -74.9149 75 -74.9149 76 -74.9149 77 -75.2193 78 -75.2193 79 -75.2193 80 -75.2193 81 -75.1416 82 -75.1416 83 -75.1416 84 -75.1416 85 -75.0070 86 -75.0070 87 -38.7112 88 -38.7112 89 -39.0899 90 -39.0899 91 -38.0283 92 -38.0283 93 -38.9075 94 -38.9075 95 -38.2526 96 -38.2526 97 -38.2526 98 -38.2526 99 -38.5726 100 -38.5727 101 -38.5726 102 -38.5727 103 -38.3279 104 -38.3281 105 -38.3279 106 -38.3281 107 -38.5448 108 -38.5449 109 -38.5448 110 -38.5449 111 -39.0196 112 -39.0196 113 -39.0196 114 -39.0196 115 -38.5979 116 -38.5979 117 -38.5979 118 -38.5979 119 -38.6223 120 -38.6224 121 -38.6223 122 -38.6224 123 -38.5040 124 -38.5041 125 -38.5040 126 -38.5041 127 -38.5497 128 -38.5497 129 -38.6784 130 -38.6784 E-fermi : -0.2320 XC(G=0): -8.5419 alpha+bet : -7.7273 Fermi energy: -0.2319634804 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2547 2.00000 2 -28.2547 2.00000 3 -27.9218 2.00000 4 -27.9217 2.00000 5 -27.7760 2.00000 6 -27.7759 2.00000 7 -27.7696 2.00000 8 -27.7695 2.00000 9 -23.5451 2.00000 10 -23.5361 2.00000 11 -23.4820 2.00000 12 -23.4788 2.00000 13 -23.2708 2.00000 14 -23.2655 2.00000 15 -23.2089 2.00000 16 -23.2047 2.00000 17 -20.0209 2.00000 18 -19.9980 2.00000 19 -19.9244 2.00000 20 -19.9226 2.00000 21 -19.9152 2.00000 22 -19.8890 2.00000 23 -19.8856 2.00000 24 -19.8765 2.00000 25 -19.8140 2.00000 26 -19.8138 2.00000 27 -19.8087 2.00000 28 -19.7924 2.00000 29 -19.7060 2.00000 30 -19.7041 2.00000 31 -19.7014 2.00000 32 -19.6888 2.00000 33 -19.6813 2.00000 34 -19.6791 2.00000 35 -19.6558 2.00000 36 -19.6495 2.00000 37 -19.4005 2.00000 38 -19.3559 2.00000 39 -19.3458 2.00000 40 -19.3446 2.00000 41 -19.3152 2.00000 42 -19.3112 2.00000 43 -19.3091 2.00000 44 -19.3008 2.00000 45 -19.2797 2.00000 46 -19.2782 2.00000 47 -19.2035 2.00000 48 -19.1931 2.00000 49 -19.1799 2.00000 50 -19.1288 2.00000 51 -19.1055 2.00000 52 -19.0810 2.00000 53 -19.0808 2.00000 54 -19.0768 2.00000 55 -19.0248 2.00000 56 -19.0201 2.00000 57 -19.0191 2.00000 58 -19.0176 2.00000 59 -18.9966 2.00000 60 -18.9671 2.00000 61 -18.9337 2.00000 62 -18.8999 2.00000 63 -13.5461 2.00000 64 -13.5447 2.00000 65 -12.9830 2.00000 66 -12.9769 2.00000 67 -12.9406 2.00000 68 -12.9379 2.00000 69 -12.8340 2.00000 70 -12.8300 2.00000 71 -11.7583 2.00000 72 -11.7583 2.00000 73 -11.7525 2.00000 74 -11.7509 2.00000 75 -11.7272 2.00000 76 -11.7271 2.00000 77 -11.4547 2.00000 78 -11.4527 2.00000 79 -11.4228 2.00000 80 -11.4199 2.00000 81 -11.4087 2.00000 82 -11.4074 2.00000 83 -11.3541 2.00000 84 -11.3462 2.00000 85 -11.3226 2.00000 86 -11.3170 2.00000 87 -11.2926 2.00000 88 -11.2893 2.00000 89 -11.2671 2.00000 90 -11.2635 2.00000 91 -11.2625 2.00000 92 -11.2606 2.00000 93 -11.2479 2.00000 94 -11.2473 2.00000 95 -9.5789 2.00000 96 -9.4138 2.00000 97 -9.3798 2.00000 98 -9.2558 2.00000 99 -9.2109 2.00000 100 -9.0250 2.00000 101 -9.0094 2.00000 102 -8.8604 2.00000 103 -8.0877 2.00000 104 -7.9657 2.00000 105 -7.8634 2.00000 106 -7.8396 2.00000 107 -7.8174 2.00000 108 -7.8038 2.00000 109 -7.7703 2.00000 110 -7.7564 2.00000 111 -7.7043 2.00000 112 -7.6564 2.00000 113 -7.6437 2.00000 114 -7.6416 2.00000 115 -7.5975 2.00000 116 -7.5626 2.00000 117 -7.5550 2.00000 118 -7.5270 2.00000 119 -7.4898 2.00000 120 -7.4780 2.00000 121 -7.4386 2.00000 122 -7.3679 2.00000 123 -7.3156 2.00000 124 -7.2143 2.00000 125 -7.1338 2.00000 126 -7.1231 2.00000 127 -7.0860 2.00000 128 -7.0216 2.00000 129 -6.9106 2.00000 130 -6.8792 2.00000 131 -6.7823 2.00000 132 -6.7629 2.00000 133 -6.7296 2.00000 134 -6.7136 2.00000 135 -6.6826 2.00000 136 -6.6189 2.00000 137 -6.5443 2.00000 138 -6.5146 2.00000 139 -6.4971 2.00000 140 -6.3902 2.00000 141 -6.3864 2.00000 142 -6.3691 2.00000 143 -6.2375 2.00000 144 -6.2302 2.00000 145 -6.0943 2.00000 146 -6.0930 2.00000 147 -5.9020 2.00000 148 -5.8663 2.00000 149 -5.4867 2.00000 150 -5.4521 2.00000 151 -5.3037 2.00000 152 -5.2779 2.00000 153 -5.0897 2.00000 154 -5.0894 2.00000 155 -5.0404 2.00000 156 -4.9775 2.00000 157 -4.9643 2.00000 158 -4.8078 2.00000 159 -4.6799 2.00000 160 -4.6680 2.00000 161 -4.6634 2.00000 162 -4.5892 2.00000 163 -4.5286 2.00000 164 -4.4950 2.00000 165 -4.4872 2.00000 166 -4.4531 2.00000 167 -4.3132 2.00000 168 -4.3004 2.00000 169 -3.9135 2.00000 170 -3.8578 2.00000 171 -3.8247 2.00000 172 -3.7673 2.00000 173 -3.7480 2.00000 174 -3.7237 2.00000 175 -3.6460 2.00000 176 -3.6245 2.00000 177 -3.5951 2.00000 178 -3.5791 2.00000 179 -3.5404 2.00000 180 -3.4800 2.00000 181 -3.4108 2.00000 182 -3.4025 2.00000 183 -3.4025 2.00000 184 -3.3738 2.00000 185 -3.3298 2.00000 186 -3.3174 2.00000 187 -3.2871 2.00000 188 -3.2568 2.00000 189 -3.2551 2.00000 190 -3.2287 2.00000 191 -3.1644 2.00000 192 -3.1286 2.00000 193 -3.1057 2.00000 194 -3.0725 2.00000 195 -3.0531 2.00000 196 -2.9879 2.00000 197 -2.9705 2.00000 198 -2.9570 2.00000 199 -2.9387 2.00000 200 -2.8915 2.00000 201 -2.8770 2.00000 202 -2.7919 2.00000 203 -2.7619 2.00000 204 -2.7470 2.00000 205 -2.7355 2.00000 206 -2.7154 2.00000 207 -2.6854 2.00000 208 -2.6618 2.00000 209 -2.5478 2.00000 210 -2.5348 2.00000 211 -2.4257 2.00000 212 -2.4012 2.00000 213 -2.3830 2.00000 214 -2.3725 2.00000 215 -2.3066 2.00000 216 -2.2652 2.00000 217 -2.2596 2.00000 218 -2.2152 2.00000 219 -2.1878 2.00000 220 -2.1204 2.00000 221 -2.0890 2.00000 222 -2.0795 2.00000 223 -2.0555 2.00000 224 -1.9405 2.00000 225 -1.9386 2.00000 226 -1.9360 2.00000 227 -1.9181 2.00000 228 -1.8872 2.00000 229 -1.7073 2.00000 230 -1.7016 2.00000 231 -1.6768 2.00000 232 -1.6764 2.00000 233 -1.6405 2.00000 234 -1.6345 2.00000 235 -1.5338 2.00000 236 -1.5105 2.00000 237 -1.4323 2.00000 238 -1.4047 2.00000 239 -1.3988 2.00000 240 -1.3348 2.00000 241 -1.3084 2.00000 242 -1.3055 2.00000 243 -1.2973 2.00000 244 -1.2918 2.00000 245 -1.2843 2.00000 246 -1.2268 2.00000 247 -1.2231 2.00000 248 -1.1988 2.00000 249 -1.1977 2.00000 250 -1.1538 2.00000 251 -1.1443 2.00000 252 -1.1267 2.00000 253 -1.1008 2.00000 254 -1.0838 2.00000 255 -1.0769 2.00000 256 -1.0731 2.00000 257 -1.0507 2.00000 258 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.708 0.089 0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.089 -2.119 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.797 -0.000 -0.000 -16.549 -0.000 -0.000 -0.000 -0.001 -0.000 -16.799 0.001 -0.000 -16.551 0.001 -0.001 -0.001 -0.000 0.001 -16.799 -0.000 0.001 -16.550 0.000 0.000 -16.549 -0.000 -0.000 -16.297 -0.000 -0.000 -0.000 -0.001 -0.000 -16.551 0.001 -0.000 -16.299 0.001 -0.001 -0.001 -0.000 0.001 -16.550 -0.000 0.001 -16.299 -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 -0.001 -0.000 0.000 -0.001 -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 -0.005 0.000 -0.008 -0.025 0.000 0.008 0.026 0.000 0.000 0.001 -0.000 0.001 -0.005 0.205 0.000 0.059 0.009 0.000 -0.053 0.003 0.000 0.000 -0.000 -0.001 0.000 0.000 0.000 3.216 0.000 0.000 -1.212 0.000 0.000 0.029 0.004 0.000 0.000 0.000 -0.008 0.059 0.000 3.057 -0.029 0.000 -1.082 0.031 0.000 0.000 0.027 -0.013 -0.004 -0.025 0.009 0.000 -0.029 3.178 0.000 0.031 -1.189 0.000 0.000 -0.016 -0.011 -0.007 0.000 0.000 -1.212 0.000 0.000 1.219 0.000 0.000 -0.022 -0.004 0.000 0.000 0.000 0.008 -0.053 0.000 -1.082 0.031 0.000 1.118 -0.033 0.000 0.000 -0.022 0.014 0.004 0.026 0.003 0.000 0.031 -1.189 0.000 -0.033 1.211 0.000 0.000 0.013 0.009 0.009 0.000 0.000 0.029 0.000 0.000 -0.022 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 0.006 0.000 0.000 0.000 0.001 -0.000 0.000 0.027 -0.016 0.000 -0.022 0.013 0.000 0.000 0.006 0.001 -0.001 -0.000 -0.001 0.000 -0.013 -0.011 0.000 0.014 0.009 0.000 0.000 0.001 0.002 -0.000 0.001 0.000 0.000 -0.004 -0.007 0.000 0.004 0.009 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2922934 Edisp (eV): -12.37481 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.55916 1132.55916 1132.55916 Ewald -5218.38497 -8293.25977 -7074.04060 -0.00000 0.00000 381.56422 Hartree 6006.53500 3946.08492 4438.16125 0.00001 0.00002 263.06116 E(xc) -2508.97730 -2513.61447 -2509.57133 0.00035 0.00005 1.16360 Local -9054.28357 -4138.50955 -5614.62753 0.00305 -0.00008 -625.15136 n-local -684.07770 -694.54777 -683.24793 0.00333 -0.00264 -2.29522 augment 157.38549 171.05019 155.02626 -0.00052 -0.00055 -0.40760 Kinetic 10183.68083 10405.43239 10168.66048 0.06795 -0.00065 -17.54972 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.04910 -15.14871 -13.76863 -0.00000 0.00000 0.43989 ------------------------------------------------------------------------------------- Total 0.38785 0.04638 -0.84887 0.00000 0.00000 0.82496 in kB 0.40758 0.04874 -0.89204 0.00000 0.00000 0.86692 external pressure = -0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1524.63 direct lattice vectors reciprocal lattice vectors 19.922090132 0.000000000 -0.255348722 0.050258785 -0.062655108 0.004934587 9.961045066 7.980195299 -0.127674361 0.000000000 0.125310216 0.000000000 -0.942760866 0.000000000 9.602022372 0.001336543 0.000000000 0.104275954 length of vectors 19.923726514 12.764099520 9.648193182 0.080473338 0.125310216 0.104284519 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.070601 0.019240 -0.021693 18.44717 2.03058 3.57137 -0.070601 0.019240 0.021693 8.48613 5.94961 3.69905 -0.070601 -0.019240 0.021693 10.49320 5.94961 5.64763 0.070601 -0.019240 -0.021693 20.16251 1.69629 7.03928 -0.052063 0.058510 -0.122253 18.73891 1.69629 2.05204 0.052063 0.058510 0.122253 8.77787 6.28391 2.17972 0.052063 -0.058510 0.122253 10.20146 6.28391 7.16695 -0.052063 -0.058510 -0.122253 3.69291 2.01677 3.08496 -0.002822 0.039556 0.010744 15.28642 2.01677 6.26171 0.002822 0.039556 -0.010744 25.24747 5.96342 6.13404 0.002822 -0.039556 -0.010744 13.65395 5.96342 2.95729 -0.002822 -0.039556 0.010744 22.69365 3.21648 2.45512 -0.024471 0.007647 -0.010996 16.20777 3.21648 6.63621 0.024471 0.007647 0.010996 6.24673 4.76372 6.76388 0.024471 -0.007647 0.010996 12.73260 4.76372 2.58279 -0.024471 -0.007647 -0.010996 13.22836 0.00000 7.66333 0.038469 -0.000000 -0.019515 5.75097 0.00000 1.68334 -0.038469 -0.000000 0.019515 12.26468 0.00000 8.94093 -0.011158 -0.000000 -0.012766 6.71465 0.00000 0.40574 0.011158 -0.000000 0.012766 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6346104484 eV energy without entropy= -689.6346104484 energy(sigma->0) = -689.63461045 d Force = 0.8190272E-03[-0.105E-02, 0.269E-02] d Energy = 0.6153976E-03 0.204E-03 d Force = 0.1777545E+01[ 0.177E+01, 0.178E+01] d Ewald = 0.2408777E+01-0.631E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3845754E-03 (-0.7263259E-01) number of electron 559.9999960 magnetization augmentation part 35.0956778 magnetization free energy = -0.677259827036E+03 energy without entropy= -0.677259827035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9959803E-03 (-0.1632469E-02) number of electron 559.9999960 magnetization augmentation part 35.1010304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 1.0354 free energy = -0.677260823016E+03 energy without entropy= -0.677260823016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1992324E-03 (-0.4221640E-04) number of electron 559.9999960 magnetization augmentation part 35.1010304 magnetization free energy = -0.677260623783E+03 energy without entropy= -0.677260623783E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5378 2 -35.5378 3 -35.1911 4 -35.1911 5 -35.0474 6 -35.0474 7 -35.0474 8 -35.0474 9 -39.0700 10 -39.1690 11 -39.0449 12 -39.0449 13 -39.0373 14 -39.0373 15 -39.0373 16 -39.0373 17 -95.1073 18 -95.1073 19 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0.00000 328 8.3373 0.00000 329 8.3942 0.00000 330 8.4293 0.00000 331 8.4554 0.00000 332 8.4698 0.00000 333 8.5004 0.00000 334 8.5290 0.00000 335 8.5326 0.00000 336 8.5376 0.00000 337 8.6036 0.00000 338 8.6060 0.00000 339 8.6962 0.00000 340 8.7050 0.00000 341 8.7466 0.00000 342 8.7557 0.00000 343 8.7827 0.00000 344 8.7831 0.00000 345 8.8019 0.00000 346 8.8563 0.00000 347 8.8798 0.00000 348 8.9011 0.00000 349 8.9450 0.00000 350 9.0240 0.00000 351 9.0409 0.00000 352 9.0713 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2537 2.00000 2 -28.2537 2.00000 3 -27.9237 2.00000 4 -27.9237 2.00000 5 -27.7767 2.00000 6 -27.7767 2.00000 7 -27.7704 2.00000 8 -27.7704 2.00000 9 -23.5396 2.00000 10 -23.5321 2.00000 11 -23.4777 2.00000 12 -23.4729 2.00000 13 -23.2682 2.00000 14 -23.2620 2.00000 15 -23.2052 2.00000 16 -23.2018 2.00000 17 -20.0233 2.00000 18 -19.9997 2.00000 19 -19.9235 2.00000 20 -19.9230 2.00000 21 -19.9096 2.00000 22 -19.9002 2.00000 23 -19.8874 2.00000 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25.24497 5.96433 6.13778 0.002171 -0.037826 -0.010737 13.65141 5.96433 2.96026 -0.002171 -0.037826 0.010737 22.69047 3.21811 2.45971 -0.022455 0.006416 -0.009121 16.20590 3.21811 6.63833 0.022455 0.006416 0.009121 6.24669 4.76392 6.76378 0.022455 -0.006416 0.009121 12.73126 4.76392 2.58516 -0.022455 -0.006416 -0.009121 13.22697 0.00000 7.66313 0.026018 0.000000 -0.014677 5.75098 0.00000 1.68582 -0.026018 0.000000 0.014677 12.26353 0.00000 8.94137 -0.011448 0.000000 -0.019809 6.71442 0.00000 0.40758 0.011448 0.000000 0.019809 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6381936649 eV energy without entropy= -689.6381936649 energy(sigma->0) = -689.63819366 d Force = 0.3650186E-02[ 0.301E-02, 0.429E-02] d Energy = 0.3583217E-02 0.670E-04 d Force = 0.2719492E+01[ 0.272E+01, 0.272E+01] d Ewald = 0.3373283E+01-0.654E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003583 1 .order -0.004077 -0.004765 -0.003389 (g-gl).g = 0.359E-01 g.g = 0.365E-01 gl.gl = 0.214E-01 g(Force) = 0.357E-01 g(Stress)= 0.829E-03 ortho =-0.154E-02 gamma = 1.67764 trial = 0.14045 opt step = 0.48656 (harmonic = 0.48656) maximal distance =0.01488303 next E = -689.642863 (d E = -0.00825) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9090281E-02 (-0.4470878E+00) number of electron 559.9999959 magnetization augmentation part 35.0870591 magnetization free energy = -0.677251732735E+03 energy without entropy= -0.677251732735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6684215E-02 (-0.1029644E-01) number of electron 559.9999958 magnetization augmentation part 35.1009730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0086 1.0086 free energy = -0.677258416950E+03 energy without entropy= -0.677258416950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1205685E-02 (-0.2716943E-03) number of electron 559.9999958 magnetization augmentation part 35.1013733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 1.0412 1.9323 free energy = -0.677257211265E+03 energy without entropy= -0.677257211265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.3738682E-03 (-0.1788871E-03) number of electron 559.9999958 magnetization augmentation part 35.1013733 magnetization free energy = -0.677256837397E+03 energy without entropy= -0.677256837397E+03 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155.11308 -0.00084 -0.00061 -0.45221 Kinetic 10182.46323 10404.07357 10170.74082 0.06808 -0.00075 -18.25967 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.02493 -15.12513 -13.76344 -0.00000 0.00000 0.44284 ------------------------------------------------------------------------------------- Total 0.09638 -0.29949 -0.21174 0.00000 0.00000 0.39474 in kB 0.10133 -0.31490 -0.22263 0.00000 0.00000 0.41505 external pressure = -0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.81 direct lattice vectors reciprocal lattice vectors 19.909385707 0.000000000 -0.239964911 0.050286622 -0.062605274 0.004899674 9.954692854 7.986547568 -0.119982456 0.000000000 0.125210548 0.000000000 -0.934841197 0.000000000 9.594516535 0.001257700 0.000000000 0.104348744 length of vectors 19.910831786 12.763042257 9.639952054 0.080449807 0.125210548 0.104356323 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-.843E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46480 0.00000 3.87748 -0.023472 0.000000 -0.004262 5.50975 0.00000 5.47707 0.023472 0.000000 0.004262 2.89313 0.00000 8.83561 0.021135 0.000000 0.016680 16.08142 0.00000 0.51894 -0.021135 0.000000 -0.016680 23.02625 4.91025 7.77832 -0.022632 0.001084 0.004979 15.85768 4.91025 1.33627 0.022632 0.001084 -0.004979 5.90299 3.07629 1.45625 0.022632 -0.001084 -0.004979 13.07156 3.07629 7.89830 -0.022632 -0.001084 0.004979 9.48727 0.00000 4.67728 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50993 3.99327 4.73727 -0.000000 0.000000 0.000000 14.46462 3.99327 4.61728 -0.000000 0.000000 0.000000 19.71501 4.01522 2.13413 -0.007987 -0.029454 0.026685 19.16892 4.01522 6.98046 0.007987 -0.029454 -0.026685 9.21423 3.97132 7.10044 0.007987 0.029454 -0.026685 9.76031 3.97132 2.25411 -0.007987 0.029454 0.026685 21.34257 5.25004 4.69992 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-0.035522 6.71385 0.00000 0.41211 0.011512 0.000000 0.035522 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6412033237 eV energy without entropy= -689.6412033237 energy(sigma->0) = -689.64120332 d Force = 0.2383498E-02[-0.266E-02, 0.742E-02] d Energy = 0.3009659E-02-0.626E-03 d Force = 0.6684364E+01[ 0.668E+01, 0.669E+01] d Ewald = 0.8308427E+01-0.162E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.9241702E-03 (-0.2131466E-01) number of electron 559.9999958 magnetization augmentation part 35.1023961 magnetization free energy = -0.677258135436E+03 energy without entropy= -0.677258135436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.3332908E-03 (-0.4885125E-03) number of electron 559.9999958 magnetization augmentation part 35.1023961 magnetization free energy = -0.677258468726E+03 energy without entropy= -0.677258468726E+03 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-.930E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46634 0.00000 3.87654 -0.022811 -0.000000 -0.001859 5.50895 0.00000 5.47679 0.022811 -0.000000 0.001859 2.89187 0.00000 8.83532 0.017501 -0.000000 0.014196 16.08342 0.00000 0.51800 -0.017501 -0.000000 -0.014196 23.02795 4.90925 7.77669 -0.020716 0.000299 0.005174 15.85870 4.90925 1.33429 0.020716 0.000299 -0.005174 5.90302 3.07631 1.45546 0.020716 -0.000299 -0.005174 13.07227 3.07631 7.89786 -0.020716 -0.000299 0.005174 9.48764 0.00000 4.67666 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50980 3.99278 4.73725 -0.000000 -0.000000 0.000000 14.46548 3.99278 4.61608 -0.000000 -0.000000 0.000000 19.71674 4.01456 2.13261 -0.007593 -0.026941 0.024000 19.16991 4.01456 6.97836 0.007593 -0.026941 -0.024000 9.21423 3.97100 7.09954 0.007593 0.026941 -0.024000 9.76106 3.97100 2.25379 -0.007593 0.026941 0.024000 21.34428 5.24897 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8.94221 -0.012894 -0.000000 -0.032122 6.71398 0.00000 0.41112 0.012894 -0.000000 0.032122 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6413505823 eV energy without entropy= -689.6413505823 energy(sigma->0) = -689.64135058 d Force = 0.1600734E-03[-0.260E-03, 0.580E-03] d Energy = 0.1472585E-03 0.128E-04 d Force =-0.1462739E+01[-0.146E+01,-0.146E+01] d Ewald =-0.1816638E+01 0.354E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2371097E-02 (-0.3217512E-01) number of electron 559.9999959 magnetization augmentation part 35.0944243 magnetization free energy = -0.677260506532E+03 energy without entropy= -0.677260506532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7146143E-03 (-0.9640289E-03) number of electron 559.9999959 magnetization augmentation part 35.0944243 magnetization free energy = -0.677261221147E+03 energy without entropy= -0.677261221147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5369 2 -35.5369 3 -35.1872 4 -35.1872 5 -35.0406 6 -35.0406 7 -35.0406 8 -35.0406 9 -39.0844 10 -39.1823 11 -39.0373 12 -39.0373 13 -39.0281 14 -39.0281 15 -39.0281 16 -39.0281 17 -95.1106 18 -95.1106 19 -95.1106 20 -95.1106 21 -94.8669 22 -94.8669 23 -94.8669 24 -94.8669 25 -93.8858 26 -93.8858 27 -93.3719 28 -93.3719 29 -93.2139 30 -93.2139 31 -93.2139 32 -93.2139 33 -74.4239 34 -74.4239 35 -74.4239 36 -74.4239 37 -74.5989 38 -74.5989 39 -74.5989 40 -74.5989 41 -74.6005 42 -74.6005 43 -74.6005 44 -74.6005 45 -74.7860 46 -74.7860 47 -74.7860 48 -74.7860 49 -74.6232 50 -74.6232 51 -74.6232 52 -74.6232 53 -74.5121 54 -74.5121 55 -74.5121 56 -74.5121 57 -74.6893 58 -74.6892 59 -74.6893 60 -74.6892 61 -74.1909 62 -74.1909 63 -74.1909 64 -74.1909 65 -75.1837 66 -75.1837 67 -74.8412 68 -74.8412 69 -75.0769 70 -75.0769 71 -75.0769 72 -75.0769 73 -74.8991 74 -74.8991 75 -74.8991 76 -74.8991 77 -75.2183 78 -75.2183 79 -75.2183 80 -75.2183 81 -75.1444 82 -75.1444 83 -75.1444 84 -75.1444 85 -75.0102 86 -75.0102 87 -38.6983 88 -38.6983 89 -39.1014 90 -39.1014 91 -38.0185 92 -38.0185 93 -38.9328 94 -38.9328 95 -38.2452 96 -38.2452 97 -38.2452 98 -38.2452 99 -38.5470 100 -38.5471 101 -38.5470 102 -38.5471 103 -38.3234 104 -38.3235 105 -38.3234 106 -38.3235 107 -38.5226 108 -38.5226 109 -38.5226 110 -38.5226 111 -38.9927 112 -38.9928 113 -38.9927 114 -38.9928 115 -38.6448 116 -38.6448 117 -38.6448 118 -38.6448 119 -38.6441 120 -38.6441 121 -38.6441 122 -38.6441 123 -38.4933 124 -38.4934 125 -38.4933 126 -38.4934 127 -38.5321 128 -38.5321 129 -38.6776 130 -38.6776 E-fermi : -0.2383 XC(G=0): -8.5447 alpha+bet : -7.7313 Fermi energy: -0.2383397820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-.107E-13 -.234E-10 -.314E-10 0.175E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46520 0.00000 3.87760 -0.022215 0.000000 -0.001373 5.51022 0.00000 5.47722 0.022215 0.000000 0.001373 2.89344 0.00000 8.83593 0.014834 0.000000 0.016324 16.08197 0.00000 0.51889 -0.014834 0.000000 -0.016324 23.02710 4.91004 7.77862 -0.020043 -0.000225 0.003515 15.85857 4.91004 1.33630 0.020043 -0.000225 -0.003515 5.90344 3.07616 1.45625 0.020043 0.000225 -0.003515 13.07197 3.07616 7.89857 -0.020043 0.000225 0.003515 9.48771 0.00000 4.67741 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51014 3.99310 4.73738 0.000000 0.000000 -0.000000 14.46527 3.99310 4.61743 -0.000000 0.000000 -0.000000 19.71581 4.01479 2.13448 -0.009581 -0.027246 0.022816 19.16986 4.01479 6.98044 0.009581 -0.027246 -0.022816 9.21473 3.97141 7.10039 0.009581 0.027246 -0.022816 9.76068 3.97141 2.25443 -0.009581 0.027246 0.022816 21.34259 5.24955 4.69971 -0.023365 -0.020748 -0.009457 17.54308 5.24955 4.41521 0.023365 -0.020748 0.009457 7.58795 2.73665 4.53516 0.023365 0.020748 0.009457 11.38746 2.73665 4.81966 -0.023365 0.020748 -0.009457 17.05122 2.76121 9.27879 -0.022588 0.021824 -0.030698 21.83445 2.76121 -0.16387 0.022588 0.021824 0.030698 11.87932 5.22499 -0.04392 0.022588 -0.021824 0.030698 7.09609 5.22499 9.39874 -0.022588 -0.021824 -0.030698 3.92692 0.00000 2.52526 -0.007242 0.000000 0.000795 15.04849 0.00000 6.82956 0.007242 0.000000 -0.000795 2.19594 0.00000 5.70913 0.014907 0.000000 0.021620 16.77947 0.00000 3.64569 -0.014907 0.000000 -0.021620 23.47121 6.18868 1.00878 -0.012558 0.012653 0.004474 15.41446 6.18868 8.10613 0.012558 0.012653 -0.004474 5.45933 1.79752 8.22608 0.012558 -0.012653 -0.004474 13.51608 1.79752 1.12874 -0.012558 -0.012653 0.004474 20.43929 3.88297 8.56998 0.025618 -0.029191 0.001112 18.44638 3.88297 0.54494 -0.025618 -0.029191 -0.001112 8.49125 4.10323 0.66489 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-0.012331 0.000000 -0.022830 6.71426 0.00000 0.41244 0.012331 0.000000 0.022830 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6448675344 eV energy without entropy= -689.6448675344 energy(sigma->0) = -689.64486753 d Force = 0.3597548E-02[ 0.229E-02, 0.491E-02] d Energy = 0.3516952E-02 0.806E-04 d Force = 0.5682549E+00[ 0.564E+00, 0.573E+00] d Ewald = 0.9042196E+00-0.336E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003517 1 .order -0.003611 -0.004821 -0.002401 (g-gl).g = 0.140E-01 g.g = 0.242E-01 gl.gl = 0.365E-01 g(Force) = 0.239E-01 g(Stress)= 0.287E-03 ortho = 0.155E-02 gamma = 0.38351 trial = 0.19456 opt step = 0.38763 (harmonic = 0.38763) maximal distance =0.00484614 next E = -689.646153 (d E = -0.00480) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.4612315E-03 (-0.3094696E-01) number of electron 559.9999959 magnetization augmentation part 35.0924306 magnetization free energy = -0.677260967764E+03 energy without entropy= -0.677260967764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4577066E-03 (-0.8167593E-03) number of electron 559.9999959 magnetization augmentation part 35.0924306 magnetization free energy = -0.677261425470E+03 energy without entropy= -0.677261425470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5346 2 -35.5346 3 -35.1833 4 -35.1833 5 -35.0390 6 -35.0390 7 -35.0390 8 -35.0390 9 -39.0863 10 -39.1696 11 -39.0318 12 -39.0318 13 -39.0323 14 -39.0323 15 -39.0323 16 -39.0323 17 -95.1122 18 -95.1122 19 -95.1122 20 -95.1122 21 -94.8638 22 -94.8638 23 -94.8638 24 -94.8638 25 -93.8843 26 -93.8843 27 -93.3719 28 -93.3719 29 -93.2155 30 -93.2155 31 -93.2155 32 -93.2155 33 -74.4294 34 -74.4294 35 -74.4294 36 -74.4294 37 -74.6078 38 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0.024395 -0.000888 0.025130 18.51150 1.46615 0.27396 -0.024395 -0.000888 -0.025130 8.55692 6.52069 0.39269 -0.024395 0.000888 -0.025130 10.41861 6.52069 8.96361 0.024395 0.000888 0.025130 21.29847 2.95298 1.21619 0.007873 0.007031 0.042222 17.58623 2.95298 7.90265 -0.007873 0.007031 -0.042222 7.63164 5.03385 8.02138 -0.007873 -0.007031 -0.042222 11.34389 5.03385 1.33492 0.007873 -0.007031 0.042222 22.82935 5.32013 4.81718 -0.079190 0.021382 -0.009875 16.05535 5.32013 4.30166 0.079190 0.021382 0.009875 6.10077 2.66671 4.42039 0.079190 -0.021382 0.009875 12.87477 2.66671 4.93591 -0.079190 -0.021382 -0.009875 3.39499 2.69379 0.09076 -0.077849 -0.009465 0.008638 15.58054 2.69379 9.26554 0.077849 -0.009465 -0.008638 25.53512 5.29304 9.14681 0.077849 0.009465 -0.008638 13.34958 5.29304 -0.02797 -0.077849 0.009465 0.008638 0.80975 0.00000 1.88317 0.026813 0.000000 0.085004 18.16578 0.00000 7.47313 -0.026813 0.000000 -0.085004 10.02115 0.00000 6.63932 0.016217 -0.000000 0.016161 8.95438 0.00000 2.71699 -0.016217 0.000000 -0.016161 3.63374 2.69874 6.08846 -0.001012 -0.000694 0.006955 15.34179 2.69874 3.26784 0.001012 -0.000694 -0.006955 25.29638 5.28809 3.14910 0.001012 0.000694 -0.006955 13.58832 5.28809 5.96973 -0.001012 0.000694 0.006955 20.45730 5.82908 1.45453 -0.013931 0.016354 0.034906 18.42740 5.82908 7.66430 0.013931 0.016354 -0.034906 8.47282 2.15776 7.78303 0.013931 -0.016354 -0.034906 10.50272 2.15776 1.57327 -0.013931 -0.016354 0.034906 19.81161 2.17026 6.24924 -0.029994 0.029323 -0.075748 19.07309 2.17026 2.86959 0.029994 0.029323 0.075748 9.11851 5.81657 2.98832 0.029994 -0.029323 0.075748 9.85702 5.81657 6.36798 -0.029994 -0.029323 -0.075748 3.61560 3.00252 3.17634 -0.035290 0.032088 -0.010705 15.35993 3.00252 6.17996 0.035290 0.032088 0.010705 25.31452 4.98432 6.06123 0.035290 -0.032088 0.010705 13.57018 4.98432 3.05761 -0.035290 -0.032088 -0.010705 12.27733 0.00000 7.96158 0.022092 0.000000 -0.024688 6.69820 0.00000 1.39472 -0.022092 -0.000000 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-0.005454 -0.002788 11.37322 2.22212 1.11215 0.018806 -0.005454 0.002788 20.68021 6.27296 2.30928 -0.022160 -0.025676 0.001773 18.20449 6.27296 6.80956 0.022160 -0.025676 -0.001773 8.24990 1.71388 6.92829 0.022160 0.025676 -0.001773 10.72563 1.71388 2.42801 -0.022160 0.025676 0.001773 20.45772 2.04328 5.52990 0.011170 0.025563 0.041774 18.42698 2.04328 3.58894 -0.011170 0.025563 -0.041774 8.47240 5.94356 3.70767 -0.011170 -0.025563 -0.041774 10.50314 5.94356 5.64863 0.011170 -0.025563 0.041774 20.16366 1.70279 7.04601 0.013311 -0.032375 0.001164 18.72104 1.70279 2.07283 -0.013311 -0.032375 -0.001164 8.76645 6.28404 2.19156 -0.013311 0.032375 -0.001164 10.20908 6.28404 7.16474 0.013311 0.032375 0.001164 3.69039 2.02094 3.08833 0.003993 -0.034039 0.003366 15.28514 2.02094 6.26797 -0.003993 -0.034039 -0.003366 25.23973 5.96590 6.14924 -0.003993 0.034039 -0.003366 13.64497 5.96590 2.96960 0.003993 0.034039 0.003366 22.68266 3.22280 2.47364 0.018021 -0.008681 0.012194 16.20205 3.22280 6.64520 -0.018021 -0.008681 -0.012194 6.24746 4.76404 6.76393 -0.018021 0.008681 -0.012194 12.72807 4.76404 2.59237 0.018021 0.008681 0.012194 13.22405 0.00000 7.66288 -0.019795 -0.000000 0.001857 5.75148 0.00000 1.69342 0.019795 0.000000 -0.001857 12.26098 0.00000 8.94255 -0.012686 0.000000 -0.013246 6.71455 0.00000 0.41375 0.012686 -0.000000 0.013246 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6458259263 eV energy without entropy= -689.6458259263 energy(sigma->0) = -689.64582593 d Force = 0.1010710E-02[-0.251E-03, 0.227E-02] d Energy = 0.9583920E-03 0.523E-04 d Force = 0.5551281E+00[ 0.551E+00, 0.560E+00] d Ewald = 0.8888242E+00-0.334E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.4403395E-03 (-0.2442985E-01) number of electron 559.9999960 magnetization augmentation part 35.0903737 magnetization free energy = -0.677261408103E+03 energy without entropy= -0.677261408103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3098349E-03 (-0.6078867E-03) number of electron 559.9999960 magnetization augmentation part 35.0903737 magnetization free energy = -0.677261717938E+03 energy without entropy= -0.677261717938E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5303 2 -35.5303 3 -35.1777 4 -35.1777 5 -35.0361 6 -35.0361 7 -35.0361 8 -35.0361 9 -39.0861 10 -39.1574 11 -39.0270 12 -39.0270 13 -39.0345 14 -39.0345 15 -39.0345 16 -39.0345 17 -95.1130 18 -95.1130 19 -95.1130 20 -95.1130 21 -94.8598 22 -94.8598 23 -94.8598 24 -94.8598 25 -93.8816 26 -93.8816 27 -93.3693 28 -93.3693 29 -93.2151 30 -93.2151 31 -93.2151 32 -93.2151 33 -74.4233 34 -74.4233 35 -74.4233 36 -74.4233 37 -74.6093 38 -74.6093 39 -74.6093 40 -74.6093 41 -74.6043 42 -74.6043 43 -74.6043 44 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2.69927 6.08829 0.007338 -0.011578 0.024192 15.33996 2.69927 3.26943 -0.007338 -0.011578 -0.024192 25.29309 5.28801 3.15185 -0.007338 0.011578 -0.024192 13.58706 5.28801 5.97072 0.007338 0.011578 0.024192 20.45399 5.82964 1.45628 -0.009750 0.008076 0.026399 18.42617 5.82964 7.66629 0.009750 0.008076 -0.026399 8.47303 2.15764 7.78387 0.009750 -0.008076 -0.026399 10.50085 2.15764 1.57385 -0.009750 -0.008076 0.026399 19.80986 2.17099 6.24987 -0.036553 0.016780 -0.027838 19.07029 2.17099 2.87270 0.036553 0.016780 0.027838 9.11715 5.81628 2.99028 0.036553 -0.016780 0.027838 9.85673 5.81628 6.36745 -0.036553 -0.016780 -0.027838 3.61518 3.00280 3.17649 -0.014956 0.027022 0.000174 15.35870 3.00280 6.18123 0.014956 0.027022 -0.000174 25.31184 4.98448 6.06365 0.014956 -0.027022 -0.000174 13.56831 4.98448 3.05892 -0.014956 -0.027022 0.000174 12.27622 0.00000 7.96176 0.005316 -0.000000 -0.021533 6.69766 0.00000 1.39597 -0.005316 -0.000000 0.021533 1.78024 0.00000 2.05469 -0.110140 -0.000000 -0.002940 17.19364 0.00000 7.30303 0.110140 -0.000000 0.002940 0.37912 0.00000 2.75519 0.006628 -0.000000 0.030483 18.59476 0.00000 6.60253 -0.006628 -0.000000 -0.030483 10.93456 0.00000 7.04274 -0.013526 -0.000000 0.000240 8.03932 0.00000 2.31498 0.013526 -0.000000 -0.000240 9.42830 0.00000 7.41154 -0.011071 -0.000000 -0.025352 9.54558 0.00000 1.94618 0.011071 -0.000000 0.025352 4.23853 2.39862 6.83481 -0.019993 0.013240 -0.009701 14.73535 2.39862 2.52291 0.019993 0.013240 0.009701 24.68848 5.58866 2.40534 0.019993 -0.013240 0.009701 14.19167 5.58866 6.71723 -0.019993 -0.013240 -0.009701 3.09099 1.90412 5.84533 0.019992 0.031460 0.017883 15.88289 1.90412 3.51239 -0.019992 0.031460 -0.017883 25.83603 6.08316 3.39482 -0.019992 -0.031460 -0.017883 13.04412 6.08316 5.72775 0.019992 -0.031460 0.017883 21.32559 5.76522 0.99667 0.011177 0.006971 0.006608 17.55456 5.76522 8.12590 -0.011177 0.006971 -0.006608 7.60142 2.22206 8.24347 -0.011177 -0.006971 -0.006608 11.37246 2.22206 1.11425 0.011177 -0.006971 0.006608 20.67542 6.27312 2.31142 -0.019030 -0.021328 0.006864 18.20473 6.27312 6.81115 0.019030 -0.021328 -0.006864 8.25159 1.71415 6.92872 0.019030 0.021328 -0.006864 10.72229 1.71415 2.42900 -0.019030 0.021328 0.006864 20.45681 2.04492 5.53208 0.031445 0.022853 0.011637 18.42335 2.04492 3.59049 -0.031445 0.022853 -0.011637 8.47021 5.94235 3.70806 -0.031445 -0.022853 -0.011637 10.50367 5.94235 5.64966 0.031445 -0.022853 0.011637 20.16248 1.70303 7.04693 0.000091 -0.020372 -0.013622 18.71767 1.70303 2.07564 -0.000091 -0.020372 0.013622 8.76454 6.28425 2.19321 -0.000091 0.020372 0.013622 10.20934 6.28425 7.16451 0.000091 0.020372 -0.013622 3.68996 2.02109 3.08884 0.002466 -0.032131 0.002593 15.28391 2.02109 6.26888 -0.002466 -0.032131 -0.002593 25.23705 5.96618 6.15130 -0.002466 0.032131 -0.002593 13.64310 5.96618 2.97127 0.002466 0.032131 0.002593 22.67992 3.22326 2.47619 0.001529 -0.006106 0.002545 16.20023 3.22326 6.64638 -0.001529 -0.006106 -0.002545 6.24709 4.76401 6.76396 -0.001529 0.006106 -0.002545 12.72679 4.76401 2.59376 0.001529 0.006106 0.002545 13.22255 0.00000 7.66314 -0.005023 -0.000000 -0.002776 5.75133 0.00000 1.69458 0.005023 -0.000000 0.002776 12.25966 0.00000 8.94269 -0.012503 -0.000000 -0.010753 6.71422 0.00000 0.41504 0.012503 -0.000000 0.010753 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6480565567 eV energy without entropy= -689.6480565567 energy(sigma->0) = -689.64805656 d Force = 0.2231005E-02[ 0.174E-02, 0.272E-02] d Energy = 0.2230630E-02 0.375E-06 d Force =-0.1172151E+00[-0.120E+00,-0.114E+00] d Ewald = 0.8433975E+00-0.961E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002231 1 .order -0.002454 -0.002965 -0.001942 (g-gl).g = 0.152E-01 g.g = 0.131E-01 gl.gl = 0.242E-01 g(Force) = 0.125E-01 g(Stress)= 0.597E-03 ortho =-0.577E-03 gamma = 0.62787 trial = 0.23317 opt step = 0.67585 (harmonic = 0.67585) maximal distance =0.00602768 next E = -689.650123 (d E = -0.00430) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2952660E-02 (-0.8852455E-01) number of electron 559.9999963 magnetization augmentation part 35.0882563 magnetization free energy = -0.677258455444E+03 energy without entropy= -0.677258455444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1152098E-02 (-0.2202572E-02) number of electron 559.9999963 magnetization augmentation part 35.0978817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 1.1336 free energy = -0.677259607542E+03 energy without entropy= -0.677259607542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4002682E-03 (-0.7982180E-04) number of electron 559.9999963 magnetization augmentation part 35.0978817 magnetization free energy = -0.677259207274E+03 energy without entropy= -0.677259207274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5258 2 -35.5258 3 -35.1751 4 -35.1751 5 -35.0377 6 -35.0377 7 -35.0377 8 -35.0377 9 -39.0763 10 -39.1439 11 -39.0257 12 -39.0257 13 -39.0322 14 -39.0322 15 -39.0322 16 -39.0322 17 -95.1119 18 -95.1119 19 -95.1119 20 -95.1119 21 -94.8514 22 -94.8514 23 -94.8514 24 -94.8514 25 -93.8816 26 -93.8816 27 -93.3684 28 -93.3684 29 -93.2190 30 -93.2190 31 -93.2190 32 -93.2190 33 -74.4191 34 -74.4191 35 -74.4191 36 -74.4191 37 -74.6139 38 -74.6139 39 -74.6139 40 -74.6139 41 -74.6048 42 -74.6048 43 -74.6048 44 -74.6048 45 -74.7804 46 -74.7804 47 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0.00000 293 6.9802 0.00000 294 7.0221 0.00000 295 7.1420 0.00000 296 7.1511 0.00000 297 7.1635 0.00000 298 7.2747 0.00000 299 7.3627 0.00000 300 7.4532 0.00000 301 7.4925 0.00000 302 7.5222 0.00000 303 7.5988 0.00000 304 7.6001 0.00000 305 7.6106 0.00000 306 7.6388 0.00000 307 7.6423 0.00000 308 7.7369 0.00000 309 7.7506 0.00000 310 7.8012 0.00000 311 7.8382 0.00000 312 7.8444 0.00000 313 7.8835 0.00000 314 7.9502 0.00000 315 7.9721 0.00000 316 7.9776 0.00000 317 7.9951 0.00000 318 8.0062 0.00000 319 8.0336 0.00000 320 8.0669 0.00000 321 8.1050 0.00000 322 8.1060 0.00000 323 8.1567 0.00000 324 8.2288 0.00000 325 8.2693 0.00000 326 8.2778 0.00000 327 8.2903 0.00000 328 8.3337 0.00000 329 8.3968 0.00000 330 8.4361 0.00000 331 8.4625 0.00000 332 8.4853 0.00000 333 8.5152 0.00000 334 8.5361 0.00000 335 8.5366 0.00000 336 8.5536 0.00000 337 8.6109 0.00000 338 8.6205 0.00000 339 8.7059 0.00000 340 8.7205 0.00000 341 8.7566 0.00000 342 8.7680 0.00000 343 8.7937 0.00000 344 8.8020 0.00000 345 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-0.032991 0.000339 -0.016817 13.21969 0.00000 7.66364 0.023309 0.000000 -0.011535 5.75105 0.00000 1.69678 -0.023309 -0.000000 0.011535 12.25713 0.00000 8.94293 -0.012482 0.000000 -0.008288 6.71360 0.00000 0.41749 0.012482 0.000000 0.008288 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6492100083 eV energy without entropy= -689.6492100083 energy(sigma->0) = -689.64921001 d Force = 0.1594577E-02[-0.117E-03, 0.331E-02] d Energy = 0.1153452E-02 0.441E-03 d Force =-0.2405212E+00[-0.252E+00,-0.229E+00] d Ewald = 0.1583592E+01-0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6599660E-04 (-0.1336934E-01) number of electron 559.9999964 magnetization augmentation part 35.0966655 magnetization free energy = -0.677259673539E+03 energy without entropy= -0.677259673539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) :-0.1793313E-03 (-0.3013191E-03) number of electron 559.9999964 magnetization augmentation part 35.0966655 magnetization free energy = -0.677259852870E+03 energy without entropy= -0.677259852870E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5239 2 -35.5239 3 -35.1744 4 -35.1744 5 -35.0396 6 -35.0396 7 -35.0396 8 -35.0396 9 -39.0723 10 -39.1408 11 -39.0268 12 -39.0268 13 -39.0301 14 -39.0301 15 -39.0301 16 -39.0301 17 -95.1112 18 -95.1112 19 -95.1112 20 -95.1112 21 -94.8485 22 -94.8485 23 -94.8485 24 -94.8485 25 -93.8824 26 -93.8824 27 -93.3681 28 -93.3681 29 -93.2197 30 -93.2197 31 -93.2197 32 -93.2197 33 -74.4138 34 -74.4138 35 -74.4138 36 -74.4138 37 -74.6098 38 -74.6098 39 -74.6098 40 -74.6098 41 -74.6037 42 -74.6037 43 -74.6037 44 -74.6037 45 -74.7775 46 -74.7775 47 -74.7775 48 -74.7775 49 -74.5937 50 -74.5937 51 -74.5937 52 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----------------------------------------------------------------------------------------------- -.163E-09 -.115E-09 0.597E-11 -.615E-12 0.600E-13 -.625E-12 -.261E-14 0.169E-13 -.888E-14 0.765E-11 0.162E-10 -.101E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45545 0.00000 3.88234 -0.017501 0.000000 -0.000752 5.51428 0.00000 5.47900 0.017501 0.000000 0.000752 2.89942 0.00000 8.83877 0.009628 0.000000 0.016329 16.07030 0.00000 0.52257 -0.009628 0.000000 -0.016329 23.01536 4.91285 7.78728 -0.017412 0.000512 0.004408 15.85332 4.91285 1.34482 0.017412 0.000512 -0.004408 5.90384 3.07556 1.45944 0.017412 -0.000512 -0.004408 13.06588 3.07556 7.90190 -0.017412 -0.000512 0.004408 9.48486 0.00000 4.68067 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51012 3.99420 4.73798 0.000000 0.000000 -0.000000 14.45960 3.99420 4.62336 0.000000 0.000000 -0.000000 19.70485 4.01433 2.14366 -0.008441 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-0.036738 0.000261 -0.019038 13.21884 0.00000 7.66370 0.027458 0.000000 -0.012685 5.75089 0.00000 1.69764 -0.027458 0.000000 0.012685 12.25621 0.00000 8.94293 -0.012197 0.000000 -0.008033 6.71351 0.00000 0.41841 0.012197 0.000000 0.008033 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6510948679 eV energy without entropy= -689.6510948679 energy(sigma->0) = -689.65109487 d Force = 0.2103346E-02[ 0.191E-02, 0.230E-02] d Energy = 0.1884860E-02 0.218E-03 d Force = 0.9356620E+00[ 0.935E+00, 0.936E+00] d Ewald = 0.1554612E+01-0.619E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001885 1 .order -0.002014 -0.002234 -0.001794 (g-gl).g = 0.215E-01 g.g = 0.230E-01 gl.gl = 0.131E-01 g(Force) = 0.229E-01 g(Stress)= 0.739E-04 ortho =-0.705E-03 gamma = 1.64672 trial = 0.10228 opt step = 0.40913 (harmonic = 0.51871) maximal distance =0.00628206 next E = -689.654875 (d E = -0.00567) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1658421E-02 (-0.1244089E+00) number of electron 559.9999968 magnetization augmentation part 35.0896096 magnetization free energy = -0.677258015118E+03 energy without entropy= -0.677258015118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1874975E-02 (-0.2992329E-02) number of electron 559.9999968 magnetization augmentation part 35.1004301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 1.0795 free energy = -0.677259890093E+03 energy without entropy= -0.677259890093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3729738E-03 (-0.8730837E-04) number of electron 559.9999968 magnetization augmentation part 35.1004301 magnetization free energy = -0.677259517119E+03 energy without entropy= -0.677259517119E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5186 2 -35.5186 3 -35.1714 4 -35.1714 5 -35.0363 6 -35.0363 7 -35.0363 8 -35.0363 9 -39.0681 10 -39.1536 11 -39.0280 12 -39.0280 13 -39.0234 14 -39.0234 15 -39.0234 16 -39.0234 17 -95.1087 18 -95.1087 19 -95.1087 20 -95.1087 21 -94.8472 22 -94.8472 23 -94.8472 24 -94.8472 25 -93.8778 26 -93.8778 27 -93.3677 28 -93.3677 29 -93.2165 30 -93.2165 31 -93.2165 32 -93.2165 33 -74.4123 34 -74.4123 35 -74.4123 36 -74.4123 37 -74.6080 38 -74.6080 39 -74.6080 40 -74.6080 41 -74.5989 42 -74.5989 43 -74.5989 44 -74.5989 45 -74.7757 46 -74.7757 47 -74.7757 48 -74.7757 49 -74.6128 50 -74.6128 51 -74.6128 52 -74.6128 53 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----------------------------------------------------------------------------------------------- -.151E-09 -.528E-10 0.466E-10 0.574E-12 0.431E-13 0.213E-12 -.266E-13 0.355E-14 -.213E-13 -.241E-10 -.322E-10 -.183E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45041 0.00000 3.88432 -0.014928 -0.000000 -0.003092 5.51628 0.00000 5.47977 0.014928 -0.000000 0.003092 2.90211 0.00000 8.84033 0.015252 -0.000000 0.016057 16.06458 0.00000 0.52377 -0.015252 -0.000000 -0.016057 23.00919 4.91405 7.79100 -0.016078 0.001102 0.007162 15.85097 4.91405 1.34844 0.016078 0.001102 -0.007162 5.90423 3.07525 1.46077 0.016078 -0.001102 -0.007162 13.06245 3.07525 7.90333 -0.016078 -0.001102 0.007162 9.48334 0.00000 4.68205 -0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50997 3.99465 4.73821 -0.000000 -0.000000 -0.000000 14.45671 3.99465 4.62588 -0.000000 -0.000000 0.000000 19.69930 4.01364 2.14776 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0.000756 0.023869 12.72059 4.76386 2.59975 -0.041999 0.000756 -0.023869 13.21628 0.00000 7.66387 0.033678 -0.000000 -0.014542 5.75041 0.00000 1.70022 -0.033678 -0.000000 0.014542 12.25344 0.00000 8.94290 -0.012206 -0.000000 -0.009841 6.71325 0.00000 0.42119 0.012206 -0.000000 0.009841 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6544608988 eV energy without entropy= -689.6544608988 energy(sigma->0) = -689.65446090 d Force = 0.4066260E-02[ 0.241E-02, 0.572E-02] d Energy = 0.3366031E-02 0.700E-03 d Force = 0.2795974E+01[ 0.279E+01, 0.280E+01] d Ewald = 0.4655766E+01-0.186E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1832397E-01 (-0.4958213E+00) number of electron 559.9999973 magnetization augmentation part 35.0808769 magnetization free energy = -0.677241566128E+03 energy without entropy= -0.677241566128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7600255E-02 (-0.1193995E-01) number of electron 559.9999973 magnetization augmentation part 35.1029717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 1.0740 free energy = -0.677249166383E+03 energy without entropy= -0.677249166383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1261605E-02 (-0.3988485E-03) number of electron 559.9999973 magnetization augmentation part 35.1072397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 1.0812 1.6960 free energy = -0.677247904778E+03 energy without entropy= -0.677247904778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3495206E-03 (-0.1376762E-03) number of electron 559.9999973 magnetization augmentation part 35.1072397 magnetization free energy = -0.677247555257E+03 energy without entropy= -0.677247555257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5083 2 -35.5083 3 -35.1689 4 -35.1689 5 -35.0311 6 -35.0311 7 -35.0311 8 -35.0311 9 -39.0596 10 -39.1956 11 -39.0323 12 -39.0323 13 -39.0088 14 -39.0088 15 -39.0088 16 -39.0088 17 -95.1057 18 -95.1057 19 -95.1057 20 -95.1057 21 -94.8493 22 -94.8493 23 -94.8493 24 -94.8493 25 -93.8731 26 -93.8731 27 -93.3728 28 -93.3728 29 -93.2092 30 -93.2092 31 -93.2092 32 -93.2092 33 -74.4106 34 -74.4106 35 -74.4106 36 -74.4106 37 -74.5967 38 -74.5967 39 -74.5967 40 -74.5967 41 -74.5930 42 -74.5930 43 -74.5930 44 -74.5930 45 -74.7632 46 -74.7632 47 -74.7632 48 -74.7632 49 -74.6474 50 -74.6474 51 -74.6474 52 -74.6474 53 -74.4823 54 -74.4823 55 -74.4823 56 -74.4823 57 -74.7044 58 -74.7044 59 -74.7044 60 -74.7044 61 -74.1633 62 -74.1633 63 -74.1633 64 -74.1633 65 -75.1883 66 -75.1883 67 -74.8066 68 -74.8066 69 -75.0900 70 -75.0900 71 -75.0900 72 -75.0900 73 -74.8428 74 -74.8428 75 -74.8428 76 -74.8428 77 -75.2423 78 -75.2423 79 -75.2423 80 -75.2423 81 -75.1302 82 -75.1302 83 -75.1302 84 -75.1302 85 -75.0158 86 -75.0158 87 -38.7547 88 -38.7547 89 -39.1088 90 -39.1088 91 -37.9818 92 -37.9818 93 -38.8970 94 -38.8970 95 -38.2543 96 -38.2543 97 -38.2543 98 -38.2543 99 -38.5664 100 -38.5664 101 -38.5664 102 -38.5664 103 -38.2462 104 -38.2463 105 -38.2462 106 -38.2463 107 -38.4961 108 -38.4960 109 -38.4961 110 -38.4960 111 -38.9988 112 -38.9988 113 -38.9988 114 -38.9988 115 -38.6562 116 -38.6562 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16.18692 3.22740 6.65708 0.053028 -0.001145 0.033215 6.24566 4.76369 6.76483 0.053028 0.001145 0.033215 12.71494 4.76369 2.60478 -0.053028 0.001145 -0.033215 13.21116 0.00000 7.66423 0.049007 0.000000 -0.017275 5.74944 0.00000 1.70538 -0.049007 0.000000 0.017275 12.24789 0.00000 8.94285 -0.011178 0.000000 -0.011826 6.71271 0.00000 0.42675 0.011178 0.000000 0.011826 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6498288923 eV energy without entropy= -689.6498288923 energy(sigma->0) = -689.64982889 d Force =-0.2903197E-02[-0.106E-01, 0.483E-02] d Energy =-0.4632007E-02 0.173E-02 d Force = 0.5543276E+01[ 0.551E+01, 0.557E+01] d Ewald = 0.9275447E+01-0.373E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6217880E-02 (-0.2850756E+00) number of electron 559.9999970 magnetization augmentation part 35.1207403 magnetization free energy = -0.677254122658E+03 energy without entropy= -0.677254122658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4738949E-02 (-0.7015450E-02) number of electron 559.9999970 magnetization augmentation part 35.1032008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0314 1.0314 free energy = -0.677258861607E+03 energy without entropy= -0.677258861607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.7519723E-03 (-0.2031254E-03) number of electron 559.9999970 magnetization augmentation part 35.1032008 magnetization free energy = -0.677258109634E+03 energy without entropy= -0.677258109634E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5165 2 -35.5165 3 -35.1758 4 -35.1758 5 -35.0387 6 -35.0387 7 -35.0387 8 -35.0387 9 -39.0634 10 -39.1890 11 -39.0346 12 -39.0346 13 -39.0162 14 -39.0162 15 -39.0162 16 -39.0162 17 -95.1094 18 -95.1094 19 -95.1094 20 -95.1094 21 -94.8547 22 -94.8547 23 -94.8547 24 -94.8547 25 -93.8827 26 -93.8827 27 -93.3776 28 -93.3776 29 -93.2122 30 -93.2122 31 -93.2122 32 -93.2122 33 -74.4143 34 -74.4143 35 -74.4143 36 -74.4143 37 -74.6033 38 -74.6033 39 -74.6033 40 -74.6033 41 -74.5987 42 -74.5987 43 -74.5987 44 -74.5987 45 -74.7683 46 -74.7683 47 -74.7683 48 -74.7683 49 -74.6257 50 -74.6257 51 -74.6257 52 -74.6257 53 -74.4973 54 -74.4973 55 -74.4973 56 -74.4973 57 -74.6963 58 -74.6963 59 -74.6963 60 -74.6963 61 -74.1806 62 -74.1806 63 -74.1806 64 -74.1806 65 -75.1863 66 -75.1863 67 -74.8104 68 -74.8104 69 -75.0876 70 -75.0876 71 -75.0876 72 -75.0876 73 -74.8552 74 -74.8552 75 -74.8552 76 -74.8552 77 -75.2361 78 -75.2361 79 -75.2361 80 -75.2361 81 -75.1378 82 -75.1378 83 -75.1378 84 -75.1378 85 -75.0185 86 -75.0185 87 -38.7094 88 -38.7094 89 -39.0768 90 -39.0768 91 -37.9779 92 -37.9779 93 -38.8802 94 -38.8802 95 -38.2448 96 -38.2448 97 -38.2448 98 -38.2448 99 -38.5622 100 -38.5622 101 -38.5622 102 -38.5622 103 -38.2596 104 -38.2597 105 -38.2596 106 -38.2597 107 -38.4985 108 -38.4985 109 -38.4985 110 -38.4985 111 -39.0086 112 -39.0086 113 -39.0086 114 -39.0086 115 -38.6571 116 -38.6571 117 -38.6571 118 -38.6571 119 -38.6344 120 -38.6344 121 -38.6344 122 -38.6344 123 -38.5018 124 -38.5019 125 -38.5018 126 -38.5019 127 -38.5509 128 -38.5509 129 -38.6916 130 -38.6916 E-fermi : -0.2240 XC(G=0): -8.5500 alpha+bet : -7.7403 Fermi energy: -0.2239788892 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2328 2.00000 2 -28.2328 2.00000 3 -27.9085 2.00000 4 -27.9085 2.00000 5 -27.7677 2.00000 6 -27.7677 2.00000 7 -27.7617 2.00000 8 -27.7616 2.00000 9 -23.5422 2.00000 10 -23.5330 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0.000 0.001 0.003 -0.000 0.000 0.000 0.000 -0.005 -0.006 0.000 0.004 0.007 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2928076 Edisp (eV): -12.39676 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.45675 1134.45675 1134.45675 Ewald -5219.09341 -8279.69784 -7109.47150 0.00000 -0.00000 376.10769 Hartree 6000.37845 3951.78652 4422.82680 0.00003 -0.00000 256.95984 E(xc) -2508.97713 -2513.78583 -2509.77527 0.00035 0.00004 1.11873 Local -9047.08543 -4158.66377 -5569.12863 0.00304 -0.00005 -614.05692 n-local -684.18912 -694.04595 -683.26795 0.00371 -0.00279 -2.07654 augment 157.34182 170.84502 155.18556 -0.00108 -0.00062 -0.48625 Kinetic 10184.32751 10403.55638 10173.21778 0.06810 -0.00051 -18.62523 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98902 -15.05565 -13.77398 -0.00000 0.00000 0.42575 ------------------------------------------------------------------------------------- Total 3.17041 -0.60438 0.26956 0.00000 0.00000 -0.63292 in kB 3.33725 -0.63618 0.28375 0.00000 0.00000 -0.66623 external pressure = 0.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.08 direct lattice vectors reciprocal lattice vectors 19.890775439 0.000000000 -0.222406614 0.050328887 -0.062580212 0.004858620 9.945387719 7.989745976 -0.111203307 0.000000000 0.125160425 0.000000000 -0.925586904 0.000000000 9.587857255 0.001167464 0.000000000 0.104411295 length of vectors 19.892018808 12.757709192 9.632430527 0.080454248 0.125160425 0.104417821 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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4.43089 0.101480 0.037599 0.030007 7.58670 2.73663 4.54210 0.101480 -0.037599 0.030007 11.37849 2.73663 4.82335 -0.101480 -0.037599 -0.030007 17.04131 2.75929 9.28558 0.018705 0.088791 -0.058210 21.81465 2.75929 -0.14254 -0.018705 0.088791 0.058210 11.86926 5.23045 -0.03133 -0.018705 -0.088791 0.058210 7.09592 5.23045 9.39678 0.018705 -0.088791 -0.058210 3.92251 0.00000 2.53097 -0.009937 0.000000 0.008727 15.04268 0.00000 6.83448 0.009937 0.000000 -0.008727 2.20241 0.00000 5.71801 0.017428 0.000000 0.026981 16.76278 0.00000 3.64744 -0.017428 0.000000 -0.026981 23.44437 6.19405 1.02944 0.003734 0.005018 0.007175 15.41160 6.19405 8.11360 -0.003734 0.005018 -0.007175 5.46621 1.79570 8.22481 -0.003734 -0.005018 -0.007175 13.49898 1.79570 1.14064 0.003734 -0.005018 0.007175 20.42909 3.88008 8.58308 -0.005095 -0.043666 -0.004463 18.42688 3.88008 0.55996 0.005095 -0.043666 0.004463 8.48149 4.10966 0.67116 0.005095 0.043666 0.004463 10.48370 4.10966 8.69429 -0.005095 0.043666 -0.004463 20.92360 4.14663 3.81409 0.015194 0.049656 0.054845 17.93236 4.14663 5.32896 -0.015194 0.049656 -0.054845 7.98698 3.84312 5.44016 -0.015194 -0.049656 -0.054845 10.97821 3.84312 3.92529 0.015194 -0.049656 0.054845 20.73660 5.06991 6.05359 -0.021032 -0.012438 -0.003853 18.11937 5.06991 3.08945 0.021032 -0.012438 0.003853 8.17398 2.91984 3.20066 0.021032 0.012438 0.003853 10.79121 2.91984 6.16480 -0.021032 0.012438 -0.003853 20.88597 6.56797 4.12039 -0.000884 -0.047533 0.005415 17.96999 6.56797 5.02265 0.000884 -0.047533 -0.005415 8.02460 1.42177 5.13385 0.000884 0.047533 -0.005415 10.94059 1.42177 4.23160 -0.000884 0.047533 0.005415 20.36563 1.46449 8.86066 -0.041397 -0.090902 -0.020616 18.49033 1.46449 0.28238 0.041397 -0.090902 0.020616 8.54495 6.52525 0.39359 0.041397 0.090902 0.020616 10.42024 6.52525 8.97186 -0.041397 0.090902 -0.020616 21.28328 2.95316 1.23625 -0.025645 -0.002578 0.003172 17.57269 2.95316 7.90679 0.025645 -0.002578 -0.003172 7.62730 5.03659 8.01800 0.025645 0.002578 -0.003172 11.33789 5.03659 1.34746 -0.025645 0.002578 0.003172 22.80729 5.32387 4.82738 0.153690 -0.009466 -0.006843 16.04867 5.32387 4.31567 -0.153690 -0.009466 0.006843 6.10328 2.66588 4.42687 -0.153690 0.009466 0.006843 12.86190 2.66588 4.93858 0.153690 0.009466 -0.006843 3.39112 2.69399 0.09466 0.118956 -0.022266 -0.001486 15.57407 2.69399 9.27079 -0.118956 -0.022266 0.001486 25.51946 5.29576 9.15959 -0.118956 0.022266 0.001486 13.33650 5.29576 -0.01655 0.118956 0.022266 -0.001486 0.80258 0.00000 1.89229 -0.085044 0.000000 -0.005900 18.16260 0.00000 7.47316 0.085044 0.000000 0.005900 10.01338 0.00000 6.64803 0.024878 0.000000 -0.015919 8.95181 0.00000 2.71742 -0.024878 0.000000 0.015919 3.63566 2.70150 6.08879 0.008520 0.004977 0.036758 15.32953 2.70150 3.27666 -0.008520 0.004977 -0.036758 25.27492 5.28825 3.16546 -0.008520 -0.004977 -0.036758 13.58104 5.28825 5.97759 0.008520 -0.004977 0.036758 20.43605 5.83269 1.46593 0.011360 -0.039735 -0.015379 18.41991 5.83269 7.67712 -0.011360 -0.039735 0.015379 8.47452 2.15705 7.78832 -0.011360 0.039735 0.015379 10.49067 2.15705 1.57713 0.011360 0.039735 -0.015379 19.79968 2.17506 6.25461 0.040727 -0.054010 0.052931 19.05629 2.17506 2.88843 -0.040727 -0.054010 -0.052931 9.11090 5.81469 2.99963 -0.040727 0.054010 -0.052931 9.85429 5.81469 6.36582 0.040727 0.054010 0.052931 3.61353 3.00472 3.17792 0.051676 -0.049448 0.032712 15.35166 3.00472 6.18753 -0.051676 -0.049448 -0.032712 25.29705 4.98503 6.07632 -0.051676 0.049448 -0.032712 13.55891 4.98503 3.06672 0.051676 0.049448 0.032712 12.26963 0.00000 7.96199 -0.024790 0.000000 0.001834 6.69556 0.00000 1.40346 0.024790 0.000000 -0.001834 1.77171 0.00000 2.05785 0.024767 0.000000 0.043203 17.19348 0.00000 7.30760 -0.024767 0.000000 -0.043203 0.37361 0.00000 2.76287 -0.003280 0.000000 0.072939 18.59158 0.00000 6.60258 0.003280 0.000000 -0.072939 10.92900 0.00000 7.04863 -0.031956 0.000000 0.009921 8.03619 0.00000 2.31682 0.031956 0.000000 -0.009921 9.42036 0.00000 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18.40142 2.05504 3.60010 -0.019388 0.037452 0.022832 8.45603 5.93471 3.71130 -0.019388 -0.037452 0.022832 10.50916 5.93471 5.65415 0.019388 -0.037452 -0.022832 20.15599 1.70451 7.05036 -0.050543 0.018031 -0.063430 18.69997 1.70451 2.09269 0.050543 0.018031 0.063430 8.75458 6.28523 2.20389 0.050543 -0.018031 0.063430 10.21060 6.28523 7.16156 -0.050543 -0.018031 -0.063430 3.68758 2.02133 3.09179 -0.007853 0.031476 0.003120 15.27761 2.02133 6.27366 0.007853 0.031476 -0.003120 25.22300 5.96842 6.16245 0.007853 -0.031476 -0.003120 13.63297 5.96842 2.98059 -0.007853 -0.031476 0.003120 22.66459 3.22593 2.48978 -0.045535 0.000484 -0.026068 16.19138 3.22593 6.65326 0.045535 0.000484 0.026068 6.24599 4.76382 6.76446 0.045535 -0.000484 0.026068 12.71920 4.76382 2.60099 -0.045535 -0.000484 -0.026068 13.21502 0.00000 7.66396 0.037576 0.000000 -0.015125 5.75017 0.00000 1.70149 -0.037576 0.000000 0.015125 12.25207 0.00000 8.94289 -0.013151 0.000000 -0.010567 6.71311 0.00000 0.42256 0.013151 0.000000 0.010567 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6548672492 eV energy without entropy= -689.6548672492 energy(sigma->0) = -689.65486725 d Force = 0.3609649E-02[-0.796E-03, 0.802E-02] d Energy = 0.5038357E-02-0.143E-02 d Force =-0.4181384E+01[-0.420E+01,-0.416E+01] d Ewald =-0.6993078E+01 0.281E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1206291E-02 (-0.3752284E-01) number of electron 559.9999971 magnetization augmentation part 35.0965869 magnetization free energy = -0.677260067897E+03 energy without entropy= -0.677260067897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8936877E-03 (-0.1050382E-02) number of electron 559.9999971 magnetization augmentation part 35.0982522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 1.0013 free energy = -0.677260961585E+03 energy without entropy= -0.677260961585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.9900225E-04 (-0.1828324E-04) number of electron 559.9999971 magnetization augmentation part 35.0982522 magnetization free energy = -0.677260862583E+03 energy without entropy= -0.677260862583E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5133 2 -35.5133 3 -35.1700 4 -35.1700 5 -35.0343 6 -35.0343 7 -35.0343 8 -35.0343 9 -39.0683 10 -39.1771 11 -39.0293 12 -39.0293 13 -39.0197 14 -39.0197 15 -39.0197 16 -39.0197 17 -95.1087 18 -95.1087 19 -95.1087 20 -95.1087 21 -94.8507 22 -94.8507 23 -94.8507 24 -94.8507 25 -93.8767 26 -93.8767 27 -93.3722 28 -93.3722 29 -93.2114 30 -93.2114 31 -93.2114 32 -93.2114 33 -74.4179 34 -74.4179 35 -74.4179 36 -74.4179 37 -74.6089 38 -74.6089 39 -74.6089 40 -74.6089 41 -74.5977 42 -74.5977 43 -74.5977 44 -74.5977 45 -74.7803 46 -74.7803 47 -74.7803 48 -74.7803 49 -74.6228 50 -74.6228 51 -74.6228 52 -74.6228 53 -74.4995 54 -74.4995 55 -74.4995 56 -74.4995 57 -74.6845 58 -74.6845 59 -74.6845 60 -74.6845 61 -74.1697 62 -74.1697 63 -74.1697 64 -74.1697 65 -75.1817 66 -75.1817 67 -74.8149 68 -74.8149 69 -75.0858 70 -75.0858 71 -75.0858 72 -75.0858 73 -74.8588 74 -74.8588 75 -74.8588 76 -74.8588 77 -75.2410 78 -75.2410 79 -75.2410 80 -75.2410 81 -75.1351 82 -75.1351 83 -75.1351 84 -75.1351 85 -75.0188 86 -75.0188 87 -38.7082 88 -38.7082 89 -39.0940 90 -39.0940 91 -37.9847 92 -37.9847 93 -38.8949 94 -38.8949 95 -38.2484 96 -38.2485 97 -38.2484 98 -38.2485 99 -38.5580 100 -38.5580 101 -38.5580 102 -38.5580 103 -38.2662 104 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4.98528 6.07759 -0.017755 0.031361 -0.013624 13.55984 4.98528 3.06802 0.017755 0.031361 0.013624 12.27002 0.00000 7.96167 -0.000029 0.000000 -0.007817 6.69653 0.00000 1.40468 0.000029 0.000000 0.007817 1.77011 0.00000 2.05869 0.036987 0.000000 0.048158 17.19644 0.00000 7.30766 -0.036987 0.000000 -0.048158 0.37257 0.00000 2.76482 -0.001123 0.000000 0.073794 18.59398 0.00000 6.60153 0.001123 0.000000 -0.073794 10.92927 0.00000 7.04948 -0.017130 0.000000 0.019460 8.03728 0.00000 2.31687 0.017130 0.000000 -0.019460 9.42027 0.00000 7.41877 0.005487 0.000000 -0.010517 9.54628 0.00000 1.94758 -0.005487 0.000000 0.010517 4.24025 2.40150 6.83530 0.006155 0.011272 0.012833 14.72630 2.40150 2.53105 -0.006155 0.011272 -0.012833 24.67198 5.58844 2.42068 -0.006155 -0.011272 -0.012833 14.18594 5.58844 6.72493 0.006155 -0.011272 0.012833 3.09529 1.90610 5.84831 -0.002801 0.002634 0.001725 15.87126 1.90610 3.51804 0.002801 0.002634 -0.001725 25.81694 6.08385 3.40767 0.002801 -0.002634 -0.001725 13.04098 6.08385 5.73794 -0.002801 -0.002634 0.001725 21.31525 5.76886 1.01829 -0.033387 0.015415 0.028131 17.54267 5.76886 8.12732 0.033387 0.015415 -0.028131 7.59699 2.22109 8.23769 0.033387 -0.015415 -0.028131 11.36956 2.22109 1.12866 -0.033387 -0.015415 0.028131 20.64679 6.27356 2.32550 -0.003708 -0.000475 0.019400 18.21113 6.27356 6.82011 0.003708 -0.000475 -0.019400 8.26544 1.71638 6.93048 0.003708 0.000475 -0.019400 10.70111 1.71638 2.43587 -0.003708 0.000475 0.019400 20.45784 2.05719 5.54406 -0.008066 0.040082 0.000460 18.40008 2.05719 3.60156 0.008066 0.040082 -0.000460 8.45439 5.93275 3.71193 0.008066 -0.040082 -0.000460 10.51216 5.93275 5.65443 -0.008066 -0.040082 0.000460 20.15765 1.70488 7.04980 -0.038097 -0.004079 -0.024949 18.70027 1.70488 2.09581 0.038097 -0.004079 0.024949 8.75458 6.28507 2.20618 0.038097 0.004079 0.024949 10.21196 6.28507 7.16017 -0.038097 0.004079 -0.024949 3.68761 2.02146 3.09229 -0.005586 0.020370 0.002116 15.27894 2.02146 6.27406 0.005586 0.020370 -0.002116 25.22462 5.96849 6.16369 0.005586 -0.020370 -0.002116 13.63329 5.96849 2.98192 -0.005586 -0.020370 0.002116 22.66520 3.22633 2.49133 -0.012659 -0.009004 -0.009020 16.19272 3.22633 6.65428 0.012659 -0.009004 0.009020 6.24703 4.76362 6.76465 0.012659 0.009004 0.009020 12.71951 4.76362 2.60170 -0.012659 0.009004 -0.009020 13.21596 0.00000 7.66361 0.017810 0.000000 -0.008828 5.75058 0.00000 1.70275 -0.017810 0.000000 0.008828 12.25235 0.00000 8.94251 -0.011751 0.000000 -0.007690 6.71420 0.00000 0.42384 0.011751 0.000000 0.007690 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6576433726 eV energy without entropy= -689.6576433726 energy(sigma->0) = -689.65764337 d Force = 0.3080220E-02[ 0.226E-02, 0.390E-02] d Energy = 0.2776123E-02 0.304E-03 d Force = 0.2951562E+01[ 0.295E+01, 0.295E+01] d Ewald = 0.3155662E+01-0.204E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002776 1 .order -0.003093 -0.003856 -0.002329 (g-gl).g = 0.250E-01 g.g = 0.292E-01 gl.gl = 0.230E-01 g(Force) = 0.250E-01 g(Stress)= 0.419E-02 ortho =-0.241E-02 gamma = 1.08489 trial = 0.14501 opt step = 0.36627 (harmonic = 0.36627) maximal distance =0.00617460 next E = -689.659737 (d E = -0.00487) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1067779E-03 (-0.8333670E-01) number of electron 559.9999971 magnetization augmentation part 35.0915693 magnetization free energy = -0.677260854807E+03 energy without entropy= -0.677260854807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1669530E-02 (-0.2086535E-02) number of electron 559.9999971 magnetization augmentation part 35.0945045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0506 1.0506 free energy = -0.677262524337E+03 energy without entropy= -0.677262524337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1828781E-03 (-0.4323383E-04) number of electron 559.9999971 magnetization augmentation part 35.0945045 magnetization free energy = -0.677262341459E+03 energy without entropy= -0.677262341459E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5097 2 -35.5097 3 -35.1637 4 -35.1637 5 -35.0309 6 -35.0309 7 -35.0309 8 -35.0309 9 -39.0816 10 -39.1741 11 -39.0219 12 -39.0219 13 -39.0246 14 -39.0246 15 -39.0246 16 -39.0246 17 -95.1128 18 -95.1128 19 -95.1128 20 -95.1128 21 -94.8531 22 -94.8531 23 -94.8531 24 -94.8531 25 -93.8710 26 -93.8710 27 -93.3696 28 -93.3696 29 -93.2086 30 -93.2086 31 -93.2086 32 -93.2086 33 -74.4272 34 -74.4272 35 -74.4272 36 -74.4272 37 -74.6178 38 -74.6178 39 -74.6178 40 -74.6178 41 -74.6008 42 -74.6008 43 -74.6008 44 -74.6008 45 -74.7978 46 -74.7978 47 -74.7978 48 -74.7978 49 -74.6212 50 -74.6212 51 -74.6212 52 -74.6212 53 -74.5079 54 -74.5079 55 -74.5079 56 -74.5079 57 -74.6704 58 -74.6703 59 -74.6704 60 -74.6703 61 -74.1572 62 -74.1572 63 -74.1572 64 -74.1572 65 -75.1794 66 -75.1794 67 -74.8193 68 -74.8193 69 -75.0855 70 -75.0855 71 -75.0855 72 -75.0855 73 -74.8598 74 -74.8598 75 -74.8598 76 -74.8598 77 -75.2483 78 -75.2483 79 -75.2483 80 -75.2483 81 -75.1295 82 -75.1295 83 -75.1295 84 -75.1295 85 -75.0182 86 -75.0182 87 -38.7118 88 -38.7118 89 -39.0980 90 -39.0980 91 -37.9935 92 -37.9935 93 -38.9006 94 -38.9006 95 -38.2569 96 -38.2569 97 -38.2569 98 -38.2569 99 -38.5597 100 -38.5597 101 -38.5597 102 -38.5597 103 -38.2669 104 -38.2670 105 -38.2669 106 -38.2670 107 -38.4981 108 -38.4980 109 -38.4981 110 -38.4980 111 -38.9966 112 -38.9966 113 -38.9966 114 -38.9966 115 -38.6863 116 -38.6863 117 -38.6863 118 -38.6863 119 -38.6297 120 -38.6297 121 -38.6297 122 -38.6297 123 -38.4691 124 -38.4692 125 -38.4691 126 -38.4692 127 -38.5347 128 -38.5347 129 -38.6894 130 -38.6894 E-fermi : -0.2251 XC(G=0): -8.5505 alpha+bet : -7.7406 Fermi energy: -0.2250755601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2267 2.00000 2 -28.2267 2.00000 3 -27.8972 2.00000 4 -27.8971 2.00000 5 -27.7605 2.00000 6 -27.7604 2.00000 7 -27.7545 2.00000 8 -27.7544 2.00000 9 -23.5436 2.00000 10 -23.5343 2.00000 11 -23.4779 2.00000 12 -23.4746 2.00000 13 -23.2627 2.00000 14 -23.2572 2.00000 15 -23.2003 2.00000 16 -23.1960 2.00000 17 -20.0420 2.00000 18 -20.0198 2.00000 19 -19.9616 2.00000 20 -19.9490 2.00000 21 -19.9068 2.00000 22 -19.8901 2.00000 23 -19.8771 2.00000 24 -19.8679 2.00000 25 -19.8215 2.00000 26 -19.8082 2.00000 27 -19.8012 2.00000 28 -19.7971 2.00000 29 -19.7034 2.00000 30 -19.7004 2.00000 31 -19.6666 2.00000 32 -19.6660 2.00000 33 -19.6560 2.00000 34 -19.6469 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0.00000 285 6.2391 0.00000 286 6.3953 0.00000 287 6.4683 0.00000 288 6.5000 0.00000 289 6.6428 0.00000 290 6.7506 0.00000 291 6.8346 0.00000 292 6.9333 0.00000 293 6.9897 0.00000 294 7.0276 0.00000 295 7.1502 0.00000 296 7.1529 0.00000 297 7.1695 0.00000 298 7.2770 0.00000 299 7.3607 0.00000 300 7.4659 0.00000 301 7.4983 0.00000 302 7.5171 0.00000 303 7.5954 0.00000 304 7.6077 0.00000 305 7.6093 0.00000 306 7.6102 0.00000 307 7.6426 0.00000 308 7.7480 0.00000 309 7.7530 0.00000 310 7.8097 0.00000 311 7.8398 0.00000 312 7.8529 0.00000 313 7.8761 0.00000 314 7.9591 0.00000 315 7.9714 0.00000 316 7.9741 0.00000 317 7.9929 0.00000 318 8.0121 0.00000 319 8.0209 0.00000 320 8.0754 0.00000 321 8.1047 0.00000 322 8.1052 0.00000 323 8.1714 0.00000 324 8.2414 0.00000 325 8.2728 0.00000 326 8.2761 0.00000 327 8.2937 0.00000 328 8.3329 0.00000 329 8.4016 0.00000 330 8.4442 0.00000 331 8.4651 0.00000 332 8.4947 0.00000 333 8.5262 0.00000 334 8.5421 0.00000 335 8.5505 0.00000 336 8.5689 0.00000 337 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0.015815 -0.024650 7.59758 2.22058 8.23576 0.027380 -0.015815 -0.024650 11.37105 2.22058 1.13197 -0.027380 -0.015815 0.024650 20.64432 6.27339 2.32830 -0.004051 -0.005859 0.001537 18.21657 6.27339 6.82123 0.004051 -0.005859 -0.001537 8.27044 1.71686 6.93033 0.004051 0.005859 -0.001537 10.69819 1.71686 2.43740 -0.004051 0.005859 0.001537 20.46287 2.06049 5.54575 -0.047294 0.045842 0.033563 18.39803 2.06049 3.60378 0.047294 0.045842 -0.033563 8.45190 5.92976 3.71288 0.047294 -0.045842 -0.033563 10.51673 5.92976 5.65485 -0.047294 -0.045842 0.033563 20.16018 1.70543 7.04895 -0.018618 -0.036859 0.028207 18.70072 1.70543 2.10058 0.018618 -0.036859 -0.028207 8.75458 6.28482 2.20968 0.018618 0.036859 -0.028207 10.21404 6.28482 7.15805 -0.018618 0.036859 0.028207 3.68765 2.02167 3.09305 -0.002786 0.005794 0.000626 15.28097 2.02167 6.27468 0.002786 0.005794 -0.000626 25.22711 5.96858 6.16558 0.002786 -0.005794 -0.000626 13.63379 5.96858 2.98395 -0.002786 -0.005794 0.000626 22.66613 3.22694 2.49368 0.037682 -0.022999 0.017299 16.19476 3.22694 6.65585 -0.037682 -0.022999 -0.017299 6.24863 4.76331 6.76495 -0.037682 0.022999 -0.017299 12.72000 4.76331 2.60278 0.037682 0.022999 0.017299 13.21741 0.00000 7.66307 -0.010210 -0.000000 0.000089 5.75122 0.00000 1.70466 0.010210 -0.000000 -0.000089 12.25276 0.00000 8.94194 -0.010157 -0.000000 -0.003284 6.71586 0.00000 0.42578 0.010157 -0.000000 0.003284 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6591488638 eV energy without entropy= -689.6591488638 energy(sigma->0) = -689.65914886 d Force = 0.1693983E-02[-0.649E-04, 0.345E-02] d Energy = 0.1505491E-02 0.188E-03 d Force = 0.4493319E+01[ 0.449E+01, 0.450E+01] d Ewald = 0.4805317E+01-0.312E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2817828E-02 (-0.3094990E-01) number of electron 559.9999971 magnetization augmentation part 35.0927546 magnetization free energy = -0.677265342165E+03 energy without entropy= -0.677265342165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5369106E-03 (-0.7430425E-03) number of electron 559.9999971 magnetization augmentation part 35.0927546 magnetization free energy = -0.677265879076E+03 energy without entropy= -0.677265879076E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5082 2 -35.5082 3 -35.1606 4 -35.1606 5 -35.0307 6 -35.0307 7 -35.0307 8 -35.0307 9 -39.0891 10 -39.1694 11 -39.0188 12 -39.0188 13 -39.0285 14 -39.0284 15 -39.0285 16 -39.0284 17 -95.1164 18 -95.1164 19 -95.1164 20 -95.1164 21 -94.8542 22 -94.8542 23 -94.8542 24 -94.8542 25 -93.8694 26 -93.8694 27 -93.3681 28 -93.3681 29 -93.2081 30 -93.2081 31 -93.2081 32 -93.2081 33 -74.4254 34 -74.4254 35 -74.4254 36 -74.4254 37 -74.6193 38 -74.6193 39 -74.6193 40 -74.6193 41 -74.6085 42 -74.6085 43 -74.6085 44 -74.6085 45 -74.8005 46 -74.8005 47 -74.8005 48 -74.8005 49 -74.6098 50 -74.6098 51 -74.6098 52 -74.6098 53 -74.5136 54 -74.5135 55 -74.5136 56 -74.5135 57 -74.6722 58 -74.6722 59 -74.6722 60 -74.6722 61 -74.1693 62 -74.1693 63 -74.1693 64 -74.1693 65 -75.1716 66 -75.1716 67 -74.8222 68 -74.8222 69 -75.0843 70 -75.0843 71 -75.0843 72 -75.0843 73 -74.8634 74 -74.8634 75 -74.8634 76 -74.8634 77 -75.2533 78 -75.2533 79 -75.2533 80 -75.2533 81 -75.1290 82 -75.1290 83 -75.1290 84 -75.1290 85 -75.0198 86 -75.0198 87 -38.6848 88 -38.6848 89 -39.0908 90 -39.0908 91 -37.9890 92 -37.9890 93 -38.9030 94 -38.9030 95 -38.2548 96 -38.2548 97 -38.2548 98 -38.2548 99 -38.5559 100 -38.5559 101 -38.5559 102 -38.5559 103 -38.2721 104 -38.2722 105 -38.2721 106 -38.2722 107 -38.4997 108 -38.4996 109 -38.4997 110 -38.4996 111 -39.0198 112 -39.0198 113 -39.0198 114 -39.0198 115 -38.6876 116 -38.6876 117 -38.6876 118 -38.6876 119 -38.6307 120 -38.6308 121 -38.6307 122 -38.6308 123 -38.4700 124 -38.4701 125 -38.4700 126 -38.4701 127 -38.5357 128 -38.5357 129 -38.6884 130 -38.6884 E-fermi : -0.2260 XC(G=0): -8.5505 alpha+bet : -7.7402 Fermi energy: -0.2260142162 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2252 2.00000 2 -28.2252 2.00000 3 -27.8940 2.00000 4 -27.8940 2.00000 5 -27.7602 2.00000 6 -27.7601 2.00000 7 -27.7542 2.00000 8 -27.7541 2.00000 9 -23.5454 2.00000 10 -23.5361 2.00000 11 -23.4795 2.00000 12 -23.4762 2.00000 13 -23.2580 2.00000 14 -23.2526 2.00000 15 -23.1960 2.00000 16 -23.1917 2.00000 17 -20.0440 2.00000 18 -20.0221 2.00000 19 -19.9711 2.00000 20 -19.9572 2.00000 21 -19.9068 2.00000 22 -19.8904 2.00000 23 -19.8780 2.00000 24 -19.8693 2.00000 25 -19.8148 2.00000 26 -19.8027 2.00000 27 -19.8015 2.00000 28 -19.7954 2.00000 29 -19.7014 2.00000 30 -19.6983 2.00000 31 -19.6701 2.00000 32 -19.6690 2.00000 33 -19.6571 2.00000 34 -19.6472 2.00000 35 -19.6412 2.00000 36 -19.6400 2.00000 37 -19.4002 2.00000 38 -19.3523 2.00000 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0.00000 290 6.7506 0.00000 291 6.8344 0.00000 292 6.9313 0.00000 293 6.9890 0.00000 294 7.0260 0.00000 295 7.1530 0.00000 296 7.1539 0.00000 297 7.1684 0.00000 298 7.2761 0.00000 299 7.3597 0.00000 300 7.4653 0.00000 301 7.4981 0.00000 302 7.5190 0.00000 303 7.5954 0.00000 304 7.6051 0.00000 305 7.6058 0.00000 306 7.6098 0.00000 307 7.6430 0.00000 308 7.7476 0.00000 309 7.7504 0.00000 310 7.8065 0.00000 311 7.8387 0.00000 312 7.8465 0.00000 313 7.8763 0.00000 314 7.9572 0.00000 315 7.9696 0.00000 316 7.9721 0.00000 317 7.9916 0.00000 318 8.0096 0.00000 319 8.0219 0.00000 320 8.0704 0.00000 321 8.1016 0.00000 322 8.1035 0.00000 323 8.1653 0.00000 324 8.2375 0.00000 325 8.2701 0.00000 326 8.2745 0.00000 327 8.2923 0.00000 328 8.3312 0.00000 329 8.3993 0.00000 330 8.4423 0.00000 331 8.4635 0.00000 332 8.4911 0.00000 333 8.5238 0.00000 334 8.5379 0.00000 335 8.5486 0.00000 336 8.5686 0.00000 337 8.6161 0.00000 338 8.6191 0.00000 339 8.7047 0.00000 340 8.7256 0.00000 341 8.7420 0.00000 342 8.7439 0.00000 343 8.7979 0.00000 344 8.8042 0.00000 345 8.8078 0.00000 346 8.8658 0.00000 347 8.8940 0.00000 348 8.9279 0.00000 349 8.9583 0.00000 350 9.0187 0.00000 351 9.0551 0.00000 352 9.0879 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2252 2.00000 2 -28.2252 2.00000 3 -27.8940 2.00000 4 -27.8940 2.00000 5 -27.7602 2.00000 6 -27.7602 2.00000 7 -27.7541 2.00000 8 -27.7541 2.00000 9 -23.5446 2.00000 10 -23.5368 2.00000 11 -23.4803 2.00000 12 -23.4754 2.00000 13 -23.2584 2.00000 14 -23.2521 2.00000 15 -23.1955 2.00000 16 -23.1921 2.00000 17 -20.0439 2.00000 18 -20.0216 2.00000 19 -19.9714 2.00000 20 -19.9584 2.00000 21 -19.9007 2.00000 22 -19.8951 2.00000 23 -19.8798 2.00000 24 -19.8666 2.00000 25 -19.8164 2.00000 26 -19.8045 2.00000 27 -19.7994 2.00000 28 -19.7963 2.00000 29 -19.7000 2.00000 30 -19.6995 2.00000 31 -19.6726 2.00000 32 -19.6668 2.00000 33 -19.6540 2.00000 34 -19.6485 2.00000 35 -19.6440 2.00000 36 -19.6380 2.00000 37 -19.3979 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0.814E+01 0.681E-03 0.257E-07 0.254E-02 ----------------------------------------------------------------------------------------------- -.178E-09 -.301E-10 0.458E-09 0.101E-12 0.216E-13 0.185E-12 -.444E-13 -.160E-13 0.355E-14 0.318E-10 -.227E-10 -.134E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44719 0.00000 3.88741 0.001183 0.000000 -0.002542 5.52386 0.00000 5.48118 -0.001183 0.000000 0.002542 2.90952 0.00000 8.84417 0.014633 -0.000000 0.013327 16.06152 0.00000 0.52443 -0.014633 0.000000 -0.013327 23.00906 4.91626 7.79746 -0.005213 0.002500 0.007602 15.85597 4.91626 1.35458 0.005213 0.002500 -0.007602 5.90898 3.07424 1.46286 0.005213 -0.002500 -0.007602 13.06206 3.07424 7.90574 -0.005213 -0.002500 0.007602 9.48552 0.00000 4.68430 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51202 3.99525 4.73843 0.000000 0.000000 -0.000000 14.45902 3.99525 4.63016 0.000000 0.000000 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-0.039923 0.023651 -0.019446 12.72144 4.76343 2.60367 0.039923 0.023651 0.019446 13.21902 0.00000 7.66291 -0.009595 0.000000 0.000559 5.75202 0.00000 1.70569 0.009595 -0.000000 -0.000559 12.25383 0.00000 8.94169 -0.008046 -0.000000 -0.006907 6.71721 0.00000 0.42690 0.008046 0.000000 0.006907 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6622311477 eV energy without entropy= -689.6622311477 energy(sigma->0) = -689.66223115 d Force = 0.3036027E-02[ 0.238E-02, 0.369E-02] d Energy = 0.3082284E-02-0.463E-04 d Force = 0.2120122E+01[ 0.212E+01, 0.212E+01] d Ewald = 0.1995565E+01 0.125E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003082 1 .order -0.003168 -0.003838 -0.002498 (g-gl).g = 0.169E-01 g.g = 0.201E-01 gl.gl = 0.292E-01 g(Force) = 0.197E-01 g(Stress)= 0.404E-03 ortho = 0.387E-03 gamma = 0.57920 trial = 0.18926 opt step = 0.54211 (harmonic = 0.54211) maximal distance =0.00685927 next E = -689.664646 (d E = -0.00550) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2031310E-02 (-0.1094813E+00) number of electron 559.9999968 magnetization augmentation part 35.0911949 magnetization free energy = -0.677267373475E+03 energy without entropy= -0.677267373475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1797538E-02 (-0.2627275E-02) number of electron 559.9999968 magnetization augmentation part 35.0902277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0585 1.0585 free energy = -0.677269171012E+03 energy without entropy= -0.677269171012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.3616824E-03 (-0.8393781E-04) number of electron 559.9999968 magnetization augmentation part 35.0902277 magnetization free energy = -0.677268809330E+03 energy without entropy= -0.677268809330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5057 2 -35.5057 3 -35.1568 4 -35.1568 5 -35.0345 6 -35.0345 7 -35.0345 8 -35.0345 9 -39.0915 10 -39.1487 11 -39.0171 12 -39.0171 13 -39.0327 14 -39.0327 15 -39.0327 16 -39.0327 17 -95.1199 18 -95.1199 19 -95.1199 20 -95.1199 21 -94.8576 22 -94.8576 23 -94.8576 24 -94.8576 25 -93.8695 26 -93.8695 27 -93.3623 28 -93.3623 29 -93.2102 30 -93.2102 31 -93.2102 32 -93.2102 33 -74.4246 34 -74.4246 35 -74.4246 36 -74.4246 37 -74.6198 38 -74.6198 39 -74.6198 40 -74.6198 41 -74.6138 42 -74.6138 43 -74.6138 44 -74.6138 45 -74.8011 46 -74.8011 47 -74.8011 48 -74.8011 49 -74.5878 50 -74.5878 51 -74.5878 52 -74.5878 53 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6.76488 -0.038820 0.023539 -0.021571 12.72414 4.76365 2.60533 0.038820 0.023539 0.021571 13.22203 0.00000 7.66260 -0.009225 -0.000000 0.001136 5.75353 0.00000 1.70760 0.009225 -0.000000 -0.001136 12.25583 0.00000 8.94122 -0.004712 -0.000000 -0.015166 6.71973 0.00000 0.42898 0.004712 -0.000000 0.015166 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6642972370 eV energy without entropy= -689.6642972370 energy(sigma->0) = -689.66429724 d Force = 0.2343769E-02[ 0.242E-03, 0.445E-02] d Energy = 0.2066089E-02 0.278E-03 d Force = 0.3945612E+01[ 0.394E+01, 0.395E+01] d Ewald = 0.3713513E+01 0.232E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2744972E-02 (-0.4689625E-01) number of electron 559.9999965 magnetization augmentation part 35.0896739 magnetization free energy = -0.677271915984E+03 energy without entropy= -0.677271915984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6960762E-03 (-0.1134867E-02) number of electron 559.9999965 magnetization augmentation part 35.0895987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 1.0267 free energy = -0.677272612061E+03 energy without entropy= -0.677272612061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.9012553E-04 (-0.4610801E-04) number of electron 559.9999965 magnetization augmentation part 35.0895987 magnetization free energy = -0.677272521935E+03 energy without entropy= -0.677272521935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5039 2 -35.5039 3 -35.1543 4 -35.1543 5 -35.0388 6 -35.0388 7 -35.0388 8 -35.0388 9 -39.0879 10 -39.1436 11 -39.0213 12 -39.0213 13 -39.0319 14 -39.0319 15 -39.0319 16 -39.0319 17 -95.1202 18 -95.1202 19 -95.1202 20 -95.1202 21 -94.8567 22 -94.8567 23 -94.8567 24 -94.8567 25 -93.8700 26 -93.8700 27 -93.3589 28 -93.3589 29 -93.2133 30 -93.2133 31 -93.2133 32 -93.2133 33 -74.4170 34 -74.4170 35 -74.4170 36 -74.4170 37 -74.6118 38 -74.6118 39 -74.6118 40 -74.6118 41 -74.6110 42 -74.6110 43 -74.6110 44 -74.6110 45 -74.7916 46 -74.7916 47 -74.7916 48 -74.7916 49 -74.5927 50 -74.5927 51 -74.5927 52 -74.5927 53 -74.5096 54 -74.5096 55 -74.5096 56 -74.5096 57 -74.6956 58 -74.6956 59 -74.6956 60 -74.6956 61 -74.1919 62 -74.1919 63 -74.1919 64 -74.1919 65 -75.1622 66 -75.1622 67 -74.8270 68 -74.8270 69 -75.0853 70 -75.0853 71 -75.0853 72 -75.0853 73 -74.8633 74 -74.8633 75 -74.8633 76 -74.8633 77 -75.2471 78 -75.2471 79 -75.2471 80 -75.2471 81 -75.1327 82 -75.1327 83 -75.1327 84 -75.1327 85 -75.0330 86 -75.0330 87 -38.6548 88 -38.6548 89 -39.0591 90 -39.0591 91 -37.9827 92 -37.9827 93 -38.9055 94 -38.9055 95 -38.2494 96 -38.2494 97 -38.2494 98 -38.2494 99 -38.5499 100 -38.5499 101 -38.5499 102 -38.5499 103 -38.2748 104 -38.2749 105 -38.2748 106 -38.2749 107 -38.5043 108 -38.5042 109 -38.5043 110 -38.5042 111 -39.0346 112 -39.0346 113 -39.0346 114 -39.0346 115 -38.6766 116 -38.6766 117 -38.6766 118 -38.6766 119 -38.6335 120 -38.6336 121 -38.6335 122 -38.6336 123 -38.4873 124 -38.4874 125 -38.4873 126 -38.4874 127 -38.5516 128 -38.5516 129 -38.6970 130 -38.6970 E-fermi : -0.2273 XC(G=0): -8.5502 alpha+bet : -7.7394 Fermi energy: -0.2272977274 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2212 2.00000 2 -28.2212 2.00000 3 -27.8880 2.00000 4 -27.8879 2.00000 5 -27.7682 2.00000 6 -27.7682 2.00000 7 -27.7623 2.00000 8 -27.7622 2.00000 9 -23.5469 2.00000 10 -23.5376 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----------------------------------------------------------------------------------- 13.44916 0.00000 3.88877 0.006760 0.000000 -0.003615 5.52951 0.00000 5.48160 -0.006760 0.000000 0.003615 2.91494 0.00000 8.84602 0.007663 0.000000 0.006927 16.06372 0.00000 0.52435 -0.007663 0.000000 -0.006927 23.01510 4.91753 7.80075 -0.003767 0.002195 0.006246 15.86328 4.91753 1.35761 0.003767 0.002195 -0.006246 5.91342 3.07362 1.46361 0.003767 -0.002195 -0.006246 13.06524 3.07362 7.90675 -0.003767 -0.002195 0.006246 9.48933 0.00000 4.68518 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51440 3.99558 4.73819 -0.000000 0.000000 0.000000 14.46426 3.99558 4.63218 -0.000000 0.000000 0.000000 19.70525 4.01253 2.15767 0.007419 0.006108 -0.007400 19.17313 4.01253 7.00069 -0.007419 0.006108 0.007400 9.22327 3.97862 7.10670 -0.007419 -0.006108 0.007400 9.75539 3.97862 2.26367 0.007419 -0.006108 -0.007400 21.33594 5.25678 4.71957 0.010098 0.008084 -0.010591 17.54244 5.25678 4.43879 -0.010098 0.008084 0.010591 7.59258 2.73438 4.54480 -0.010098 -0.008084 0.010591 11.38608 2.73438 4.82557 0.010098 -0.008084 -0.010591 17.05028 2.75749 9.28557 0.074490 -0.052945 0.042698 21.82810 2.75749 -0.12722 -0.074490 -0.052945 -0.042698 11.87824 5.23366 -0.02121 -0.074490 0.052945 -0.042698 7.10042 5.23366 9.39158 0.074490 0.052945 0.042698 3.92259 0.00000 2.53524 -0.002456 0.000000 0.003324 15.05607 0.00000 6.83513 0.002456 0.000000 -0.003324 2.21134 0.00000 5.72727 0.024510 0.000000 0.021773 16.76732 0.00000 3.64310 -0.024510 0.000000 -0.021773 23.45153 6.19781 1.04239 -0.003573 -0.000341 0.002021 15.42685 6.19781 8.11597 0.003573 -0.000341 -0.002021 5.47699 1.79334 8.22197 0.003573 0.000341 -0.002021 13.50167 1.79334 1.14839 -0.003573 0.000341 0.002021 20.44369 3.87482 8.58884 0.027585 -0.042668 0.030080 18.43469 3.87482 0.56952 -0.027585 -0.042668 -0.030080 8.48483 4.11634 0.67552 -0.027585 0.042668 -0.030080 10.49383 4.11634 8.69484 0.027585 0.042668 0.030080 20.93319 4.15062 3.82394 0.009083 0.007103 0.012892 17.94519 4.15062 5.33442 -0.009083 0.007103 -0.012892 7.99533 3.84054 5.44042 -0.009083 -0.007103 -0.012892 10.98333 3.84054 3.92994 0.009083 -0.007103 0.012892 20.74771 5.07336 6.06070 0.009711 0.004992 0.002554 18.13067 5.07336 3.09766 -0.009711 0.004992 -0.002554 8.18081 2.91779 3.20366 -0.009711 -0.004992 -0.002554 10.79785 2.91779 6.16670 0.009711 -0.004992 0.002554 20.89707 6.57033 4.12684 0.001214 -0.022170 0.015869 17.98131 6.57033 5.03151 -0.001214 -0.022170 -0.015869 8.03145 1.42082 5.13752 -0.001214 0.022170 -0.015869 10.94721 1.42082 4.23285 0.001214 0.022170 0.015869 20.38133 1.45887 8.87121 0.040865 0.062497 0.036033 18.49705 1.45887 0.28714 -0.040865 0.062497 -0.036033 8.54719 6.53229 0.39315 -0.040865 -0.062497 -0.036033 10.43147 6.53229 8.97722 0.040865 -0.062497 0.036033 21.29428 2.95336 1.25127 0.018519 -0.000998 -0.033390 17.58410 2.95336 7.90709 -0.018519 -0.000998 0.033390 7.63424 5.03779 8.01310 -0.018519 0.000998 0.033390 11.34442 5.03779 1.35727 0.018519 0.000998 -0.033390 22.82271 5.32584 4.83186 -0.010520 0.004588 0.009432 16.05567 5.32584 4.32650 0.010520 0.004588 -0.009432 6.10581 2.66531 4.43250 0.010520 -0.004588 -0.009432 12.87285 2.66531 4.93787 -0.010520 -0.004588 0.009432 3.39752 2.69239 0.09784 0.004893 -0.002693 0.012690 15.58114 2.69239 9.27253 -0.004893 -0.002693 -0.012690 25.53100 5.29877 9.16652 -0.004893 0.002693 -0.012690 13.34738 5.29877 -0.00817 0.004893 0.002693 0.012690 0.79110 0.00000 1.90236 0.041823 0.000000 0.070730 18.18757 0.00000 7.46801 -0.041823 0.000000 -0.070730 10.01833 0.00000 6.65264 0.013916 0.000000 -0.007744 8.96033 0.00000 2.71772 -0.013916 0.000000 0.007744 3.64105 2.70461 6.09120 -0.014000 0.008848 0.020542 15.33761 2.70461 3.27917 0.014000 0.008848 -0.020542 25.28747 5.28654 3.17316 0.014000 -0.008848 -0.020542 13.59091 5.28654 5.98519 -0.014000 -0.008848 0.020542 20.44334 5.83188 1.47375 -0.015428 -0.024766 0.032514 18.43504 5.83188 7.68461 0.015428 -0.024766 -0.032514 8.48519 2.15927 7.79061 0.015428 0.024766 -0.032514 10.49348 2.15927 1.57975 -0.015428 0.024766 0.032514 19.81652 2.17644 6.25580 -0.026105 0.012664 0.034246 19.06186 2.17644 2.90256 0.026105 0.012664 -0.034246 9.11200 5.81472 3.00856 0.026105 -0.012664 -0.034246 9.86666 5.81472 6.36181 -0.026105 -0.012664 0.034246 3.61650 3.00471 3.17968 0.007301 0.002358 0.009345 15.36217 3.00471 6.19068 -0.007301 0.002358 -0.009345 25.31203 4.98645 6.08468 -0.007301 -0.002358 -0.009345 13.56635 4.98645 3.07368 0.007301 -0.002358 0.009345 12.27734 0.00000 7.95901 0.005631 0.000000 -0.004117 6.70133 0.00000 1.41135 -0.005631 0.000000 0.004117 1.76387 0.00000 2.06469 -0.108046 0.000000 0.016307 17.21479 0.00000 7.30567 0.108046 0.000000 -0.016307 0.36793 0.00000 2.77709 0.011808 0.000000 0.005863 18.61073 0.00000 6.59328 -0.011808 0.000000 -0.005863 10.93395 0.00000 7.05460 -0.033407 0.000000 -0.000107 8.04471 0.00000 2.31576 0.033407 0.000000 0.000107 9.42352 0.00000 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18.40042 2.06919 3.60847 -0.048711 0.022747 0.068761 8.45056 5.92197 3.71448 -0.048711 -0.022747 0.068761 10.52810 5.92197 5.65589 0.048711 -0.022747 -0.068761 20.17052 1.70467 7.04899 -0.018151 -0.031469 0.012214 18.70786 1.70467 2.10937 0.018151 -0.031469 -0.012214 8.75801 6.28648 2.21537 0.018151 0.031469 -0.012214 10.22066 6.28648 7.15499 -0.018151 0.031469 0.012214 3.68883 2.02209 3.09439 -0.001809 -0.010765 -0.001203 15.28983 2.02209 6.27598 0.001809 -0.010765 0.001203 25.23969 5.96906 6.16997 0.001809 0.010765 0.001203 13.63869 5.96906 2.98839 -0.001809 0.010765 -0.001203 22.67645 3.22714 2.50022 -0.004373 -0.011310 -0.000698 16.20193 3.22714 6.65813 0.004373 -0.011310 0.000698 6.25207 4.76402 6.76414 0.004373 0.011310 0.000698 12.72659 4.76402 2.60623 -0.004373 0.011310 -0.000698 13.22396 0.00000 7.66177 0.008379 0.000000 -0.003105 5.75470 0.00000 1.70859 -0.008379 0.000000 0.003105 12.25711 0.00000 8.94005 -0.000947 0.000000 -0.016869 6.72156 0.00000 0.43032 0.000947 0.000000 0.016869 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6676512225 eV energy without entropy= -689.6676512225 energy(sigma->0) = -689.66765122 d Force = 0.3534261E-02[ 0.253E-02, 0.454E-02] d Energy = 0.3353985E-02 0.180E-03 d Force =-0.1144708E+01[-0.114E+01,-0.115E+01] d Ewald =-0.1040274E+01-0.104E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003354 1 .order -0.003579 -0.004580 -0.002579 (g-gl).g = 0.174E-01 g.g = 0.170E-01 gl.gl = 0.201E-01 g(Force) = 0.169E-01 g(Stress)= 0.148E-03 ortho = 0.712E-03 gamma = 0.86931 trial = 0.25983 opt step = 0.59465 (harmonic = 0.59465) maximal distance =0.00746250 next E = -689.669538 (d E = -0.00524) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6351176E-03 (-0.7860504E-01) number of electron 559.9999960 magnetization augmentation part 35.0919993 magnetization free energy = -0.677273247178E+03 energy without entropy= -0.677273247178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1157623E-02 (-0.1907502E-02) number of electron 559.9999960 magnetization augmentation part 35.0912869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0338 1.0338 free energy = -0.677274404801E+03 energy without entropy= -0.677274404801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1778148E-03 (-0.7674206E-04) number of electron 559.9999960 magnetization augmentation part 35.0912869 magnetization free energy = -0.677274226986E+03 energy without entropy= -0.677274226986E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5043 2 -35.5043 3 -35.1553 4 -35.1553 5 -35.0429 6 -35.0429 7 -35.0429 8 -35.0429 9 -39.0778 10 -39.1515 11 -39.0296 12 -39.0296 13 -39.0274 14 -39.0274 15 -39.0274 16 -39.0274 17 -95.1177 18 -95.1177 19 -95.1177 20 -95.1177 21 -94.8547 22 -94.8547 23 -94.8547 24 -94.8547 25 -93.8712 26 -93.8712 27 -93.3579 28 -93.3579 29 -93.2174 30 -93.2174 31 -93.2174 32 -93.2174 33 -74.4071 34 -74.4071 35 -74.4071 36 -74.4071 37 -74.5992 38 -74.5992 39 -74.5992 40 -74.5992 41 -74.6044 42 -74.6044 43 -74.6044 44 -74.6044 45 -74.7767 46 -74.7767 47 -74.7767 48 -74.7767 49 -74.6000 50 -74.6000 51 -74.6000 52 -74.6000 53 -74.5000 54 -74.5000 55 -74.5000 56 -74.5000 57 -74.7192 58 -74.7192 59 -74.7192 60 -74.7192 61 -74.1970 62 -74.1970 63 -74.1970 64 -74.1970 65 -75.1652 66 -75.1652 67 -74.8253 68 -74.8253 69 -75.0874 70 -75.0874 71 -75.0874 72 -75.0874 73 -74.8608 74 -74.8608 75 -74.8608 76 -74.8608 77 -75.2441 78 -75.2441 79 -75.2441 80 -75.2441 81 -75.1365 82 -75.1365 83 -75.1365 84 -75.1365 85 -75.0404 86 -75.0404 87 -38.6641 88 -38.6641 89 -39.0516 90 -39.0516 91 -37.9752 92 -37.9752 93 -38.9038 94 -38.9038 95 -38.2437 96 -38.2437 97 -38.2437 98 -38.2437 99 -38.5484 100 -38.5484 101 -38.5484 102 -38.5484 103 -38.2680 104 -38.2681 105 -38.2680 106 -38.2681 107 -38.5081 108 -38.5080 109 -38.5081 110 -38.5080 111 -39.0297 112 -39.0297 113 -39.0297 114 -39.0297 115 -38.6668 116 -38.6668 117 -38.6668 118 -38.6668 119 -38.6316 120 -38.6317 121 -38.6316 122 -38.6317 123 -38.5055 124 -38.5057 125 -38.5055 126 -38.5057 127 -38.5645 128 -38.5645 129 -38.7027 130 -38.7027 E-fermi : -0.2260 XC(G=0): -8.5501 alpha+bet : -7.7392 Fermi energy: -0.2259795835 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2216 2.00000 2 -28.2216 2.00000 3 -27.8890 2.00000 4 -27.8890 2.00000 5 -27.7723 2.00000 6 -27.7722 2.00000 7 -27.7664 2.00000 8 -27.7663 2.00000 9 -23.5460 2.00000 10 -23.5368 2.00000 11 -23.4812 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4.43928 0.144950 0.021388 0.049696 7.59212 2.73401 4.54434 0.144950 -0.021388 0.049696 11.39055 2.73401 4.82623 -0.144950 -0.021388 -0.049696 17.05275 2.75588 9.28520 0.114449 0.014116 0.018892 21.83289 2.75588 -0.12475 -0.114449 0.014116 -0.018892 11.88140 5.23552 -0.01969 -0.114449 -0.014116 -0.018892 7.10126 5.23552 9.39026 0.114449 -0.014116 0.018892 3.92279 0.00000 2.53599 -0.000628 0.000000 0.004608 15.05987 0.00000 6.83459 0.000628 0.000000 -0.004608 2.21366 0.00000 5.72928 0.026994 0.000000 0.021187 16.76901 0.00000 3.64130 -0.026994 0.000000 -0.021187 23.45461 6.19860 1.04474 -0.003896 -0.001648 0.002178 15.43103 6.19860 8.11571 0.003896 -0.001648 -0.002178 5.47954 1.79280 8.22077 0.003896 0.001648 -0.002178 13.50312 1.79280 1.14980 -0.003896 0.001648 0.002178 20.44809 3.87308 8.58960 0.039526 -0.044044 0.025734 18.43755 3.87308 0.57085 -0.039526 -0.044044 -0.025734 8.48606 4.11832 0.67591 -0.039526 0.044044 -0.025734 10.49660 4.11832 8.69466 0.039526 0.044044 0.025734 20.93645 4.15177 3.82585 0.031884 0.000093 0.011164 17.94919 4.15177 5.33461 -0.031884 0.000093 -0.011164 7.99771 3.83963 5.43967 -0.031884 -0.000093 -0.011164 10.98496 3.83963 3.93091 0.031884 -0.000093 0.011164 20.75102 5.07401 6.06128 0.043892 0.010565 0.010029 18.13462 5.07401 3.09917 -0.043892 0.010565 -0.010029 8.18314 2.91739 3.20423 -0.043892 -0.010565 -0.010029 10.79953 2.91739 6.16634 0.043892 -0.010565 0.010029 20.90017 6.57073 4.12758 0.038396 -0.043736 0.034045 17.98547 6.57073 5.03288 -0.038396 -0.043736 -0.034045 8.03398 1.42067 5.13794 -0.038396 0.043736 -0.034045 10.94868 1.42067 4.23264 0.038396 0.043736 0.034045 20.38618 1.45859 8.87317 0.035672 0.018547 0.020043 18.49945 1.45859 0.28729 -0.035672 0.018547 -0.020043 8.54797 6.53281 0.39235 -0.035672 -0.018547 -0.020043 10.43470 6.53281 8.97823 0.035672 -0.018547 0.020043 21.29790 2.95349 1.25352 0.035431 -0.012611 -0.041639 17.58774 2.95349 7.90694 -0.035431 -0.012611 0.041639 7.63625 5.03791 8.01200 -0.035431 0.012611 0.041639 11.34641 5.03791 1.35858 0.035431 0.012611 -0.041639 22.82704 5.32617 4.83209 0.048925 0.010591 0.024252 16.05860 5.32617 4.32836 -0.048925 0.010591 -0.024252 6.10711 2.66524 4.43342 -0.048925 -0.010591 -0.024252 12.87555 2.66524 4.93716 0.048925 -0.010591 0.024252 3.39883 2.69200 0.09859 0.015610 -0.009403 0.013341 15.58384 2.69200 9.27199 -0.015610 -0.009403 -0.013341 25.53532 5.29940 9.16692 -0.015610 0.009403 -0.013341 13.35031 5.29940 -0.00647 0.015610 0.009403 0.013341 0.78883 0.00000 1.90474 0.001164 0.000000 0.097774 18.19383 0.00000 7.46584 -0.001164 0.000000 -0.097774 10.01969 0.00000 6.65229 0.036907 0.000000 0.025062 8.96298 0.00000 2.71828 -0.036907 0.000000 -0.025062 3.64195 2.70568 6.09148 -0.000915 -0.001765 0.035444 15.34071 2.70568 3.27910 0.000915 -0.001765 -0.035444 25.29220 5.28572 3.17404 0.000915 0.001765 -0.035444 13.59344 5.28572 5.98641 -0.000915 0.001765 0.035444 20.44598 5.83120 1.47589 0.000136 -0.031004 -0.005317 18.43965 5.83120 7.68456 -0.000136 -0.031004 0.005317 8.48817 2.16021 7.78962 -0.000136 0.031004 0.005317 10.49450 2.16021 1.58096 0.000136 0.031004 -0.005317 19.82134 2.17689 6.25492 -0.011076 -0.002285 0.060023 19.06430 2.17689 2.90554 0.011076 -0.002285 -0.060023 9.11281 5.81451 3.01060 0.011076 0.002285 -0.060023 9.86985 5.81451 6.35998 -0.011076 0.002285 0.060023 3.61659 3.00502 3.17955 0.069682 -0.029759 0.041412 15.36607 3.00502 6.19103 -0.069682 -0.029759 -0.041412 25.31756 4.98639 6.08596 -0.069682 0.029759 -0.041412 13.56808 4.98639 3.07449 0.069682 0.029759 0.041412 12.28029 0.00000 7.95749 -0.022840 0.000000 0.004204 6.70237 0.00000 1.41309 0.022840 0.000000 -0.004204 1.76100 0.00000 2.06655 -0.079358 0.000000 0.017166 17.22167 0.00000 7.30403 0.079358 0.000000 -0.017166 0.36677 0.00000 2.78086 0.021840 0.000000 -0.030388 18.61590 0.00000 6.58972 -0.021840 0.000000 0.030388 10.93541 0.00000 7.05570 -0.050303 0.000000 -0.019766 8.04725 0.00000 2.31487 0.050303 0.000000 0.019766 9.42501 0.00000 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18.40104 2.07273 3.61053 -0.040835 0.021652 0.058160 8.44955 5.91867 3.71559 -0.040835 -0.021652 0.058160 10.53311 5.91867 5.65499 0.040835 -0.021652 -0.058160 20.17459 1.70384 7.04872 -0.027702 -0.011819 -0.023575 18.71105 1.70384 2.11173 0.027702 -0.011819 0.023575 8.75956 6.28756 2.21680 0.027702 0.011819 0.023575 10.22310 6.28756 7.15378 -0.027702 0.011819 -0.023575 3.68929 2.02197 3.09468 -0.003714 0.004871 -0.000794 15.29337 2.02197 6.27590 0.003714 0.004871 0.000794 25.24486 5.96943 6.17084 0.003714 -0.004871 0.000794 13.64078 5.96943 2.98962 -0.003714 -0.004871 -0.000794 22.68124 3.22690 2.50233 -0.062137 0.005165 -0.030916 16.20440 3.22690 6.65813 0.062137 0.005165 0.030916 6.25291 4.76450 6.76319 0.062137 -0.005165 0.030916 12.72975 4.76450 2.60739 -0.062137 -0.005165 -0.030916 13.22645 0.00000 7.66070 0.030561 0.000000 -0.008016 5.75621 0.00000 1.70987 -0.030561 0.000000 0.008016 12.25876 0.00000 8.93854 0.004059 0.000000 -0.019205 6.72390 0.00000 0.43203 -0.004059 0.000000 0.019205 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6688794500 eV energy without entropy= -689.6688794500 energy(sigma->0) = -689.66887945 d Force = 0.1460588E-02[-0.343E-03, 0.326E-02] d Energy = 0.1228228E-02 0.232E-03 d Force =-0.1470555E+01[-0.147E+01,-0.147E+01] d Ewald =-0.1333372E+01-0.137E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2399690E-02 (-0.5174483E-01) number of electron 559.9999954 magnetization augmentation part 35.0940745 magnetization free energy = -0.677276804491E+03 energy without entropy= -0.677276804491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9266601E-03 (-0.1265846E-02) number of electron 559.9999954 magnetization augmentation part 35.0928036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 1.1169 free energy = -0.677277731151E+03 energy without entropy= -0.677277731151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1356754E-03 (-0.4255539E-04) number of electron 559.9999954 magnetization augmentation part 35.0928036 magnetization free energy = -0.677277595476E+03 energy without entropy= -0.677277595476E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5037 2 -35.5037 3 -35.1548 4 -35.1548 5 -35.0441 6 -35.0441 7 -35.0441 8 -35.0441 9 -39.0761 10 -39.1649 11 -39.0319 12 -39.0319 13 -39.0260 14 -39.0260 15 -39.0260 16 -39.0260 17 -95.1155 18 -95.1155 19 -95.1155 20 -95.1155 21 -94.8525 22 -94.8525 23 -94.8525 24 -94.8525 25 -93.8707 26 -93.8707 27 -93.3577 28 -93.3577 29 -93.2190 30 -93.2190 31 -93.2190 32 -93.2190 33 -74.4077 34 -74.4077 35 -74.4077 36 -74.4077 37 -74.5981 38 -74.5981 39 -74.5981 40 -74.5981 41 -74.6014 42 -74.6014 43 -74.6014 44 -74.6014 45 -74.7798 46 -74.7798 47 -74.7798 48 -74.7798 49 -74.6092 50 -74.6092 51 -74.6092 52 -74.6092 53 -74.4985 54 -74.4985 55 -74.4985 56 -74.4985 57 -74.7141 58 -74.7141 59 -74.7141 60 -74.7141 61 -74.1843 62 -74.1843 63 -74.1843 64 -74.1843 65 -75.1709 66 -75.1709 67 -74.8280 68 -74.8280 69 -75.0872 70 -75.0872 71 -75.0872 72 -75.0872 73 -74.8608 74 -74.8608 75 -74.8608 76 -74.8608 77 -75.2440 78 -75.2440 79 -75.2440 80 -75.2440 81 -75.1371 82 -75.1371 83 -75.1371 84 -75.1371 85 -75.0431 86 -75.0431 87 -38.6865 88 -38.6865 89 -39.0646 90 -39.0646 91 -37.9834 92 -37.9834 93 -38.9076 94 -38.9076 95 -38.2436 96 -38.2437 97 -38.2436 98 -38.2437 99 -38.5489 100 -38.5489 101 -38.5489 102 -38.5489 103 -38.2662 104 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2.02195 6.27526 0.001354 0.002193 0.000311 25.24954 5.96969 6.17072 0.001354 -0.002193 0.000311 13.64274 5.96969 2.99011 -0.001354 -0.002193 -0.000311 22.68494 3.22681 2.50303 -0.048107 0.003613 -0.023303 16.20734 3.22681 6.65781 0.048107 0.003613 0.023303 6.25428 4.76483 6.76234 0.048107 -0.003613 0.023303 12.73188 4.76483 2.60756 -0.048107 -0.003613 -0.023303 13.22895 0.00000 7.65922 0.025783 -0.000000 -0.005946 5.75720 0.00000 1.71069 -0.025783 -0.000000 0.005946 12.26034 0.00000 8.93658 0.006912 -0.000000 -0.008334 6.72582 0.00000 0.43333 -0.006912 -0.000000 0.008334 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6715836632 eV energy without entropy= -689.6715836632 energy(sigma->0) = -689.67158366 d Force = 0.2780319E-02[ 0.183E-02, 0.373E-02] d Energy = 0.2704213E-02 0.761E-04 d Force =-0.2855041E+01[-0.286E+01,-0.285E+01] d Ewald =-0.2654386E+01-0.201E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002704 1 .order -0.002923 -0.003920 -0.001927 (g-gl).g = 0.199E-01 g.g = 0.196E-01 gl.gl = 0.170E-01 g(Force) = 0.193E-01 g(Stress)= 0.327E-03 ortho =-0.521E-03 gamma = 1.16866 trial = 0.20644 opt step = 0.40615 (harmonic = 0.40615) maximal distance =0.00632054 next E = -689.672735 (d E = -0.00386) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4404887E-03 (-0.4823292E-01) number of electron 559.9999949 magnetization augmentation part 35.0964995 magnetization free energy = -0.677278171640E+03 energy without entropy= -0.677278171640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8771193E-03 (-0.1173054E-02) number of electron 559.9999949 magnetization augmentation part 35.0952404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 1.1188 free energy = -0.677279048759E+03 energy without entropy= -0.677279048759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.1315846E-03 (-0.3535538E-04) number of electron 559.9999949 magnetization augmentation part 35.0952404 magnetization free energy = -0.677278917175E+03 energy without entropy= -0.677278917175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5021 2 -35.5021 3 -35.1527 4 -35.1527 5 -35.0423 6 -35.0423 7 -35.0423 8 -35.0423 9 -39.0812 10 -39.1799 11 -39.0294 12 -39.0294 13 -39.0278 14 -39.0278 15 -39.0278 16 -39.0278 17 -95.1153 18 -95.1153 19 -95.1153 20 -95.1153 21 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2.00000 277 -0.6945 2.00000 278 -0.6821 2.00000 279 -0.4818 2.00000 280 -0.4729 2.00000 281 4.4847 0.00000 282 5.6270 0.00000 283 5.7937 0.00000 284 6.1321 0.00000 285 6.2352 0.00000 286 6.3889 0.00000 287 6.4606 0.00000 288 6.5068 0.00000 289 6.6425 0.00000 290 6.7528 0.00000 291 6.8376 0.00000 292 6.9469 0.00000 293 6.9815 0.00000 294 7.0270 0.00000 295 7.1568 0.00000 296 7.1645 0.00000 297 7.1733 0.00000 298 7.2702 0.00000 299 7.3720 0.00000 300 7.4773 0.00000 301 7.4937 0.00000 302 7.5252 0.00000 303 7.5977 0.00000 304 7.5980 0.00000 305 7.5996 0.00000 306 7.6054 0.00000 307 7.6413 0.00000 308 7.7462 0.00000 309 7.7523 0.00000 310 7.8098 0.00000 311 7.8263 0.00000 312 7.8506 0.00000 313 7.8904 0.00000 314 7.9544 0.00000 315 7.9689 0.00000 316 7.9844 0.00000 317 7.9903 0.00000 318 8.0055 0.00000 319 8.0434 0.00000 320 8.0677 0.00000 321 8.0983 0.00000 322 8.1095 0.00000 323 8.1514 0.00000 324 8.2274 0.00000 325 8.2690 0.00000 326 8.2782 0.00000 327 8.2889 0.00000 328 8.3408 0.00000 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25.25407 5.96995 6.17061 -0.001386 0.000800 0.000030 13.64464 5.96995 2.99059 0.001386 0.000800 -0.000030 22.68853 3.22673 2.50370 -0.031800 0.001350 -0.015023 16.21019 3.22673 6.65749 0.031800 0.001350 0.015023 6.25560 4.76515 6.76153 0.031800 -0.001350 0.015023 12.73394 4.76515 2.60773 -0.031800 -0.001350 -0.015023 13.23138 0.00000 7.65778 0.020957 0.000000 -0.004006 5.75816 0.00000 1.71148 -0.020957 0.000000 0.004006 12.26186 0.00000 8.93468 0.009814 0.000000 0.002704 6.72767 0.00000 0.43458 -0.009814 0.000000 -0.002704 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6722603029 eV energy without entropy= -689.6722603029 energy(sigma->0) = -689.67226030 d Force = 0.8507217E-03[-0.683E-04, 0.177E-02] d Energy = 0.6766397E-03 0.174E-03 d Force =-0.2768468E+01[-0.277E+01,-0.277E+01] d Ewald =-0.2573837E+01-0.195E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3447267E-02 (-0.3854128E-01) number of electron 559.9999945 magnetization augmentation part 35.0997745 magnetization free energy = -0.677282496026E+03 energy without entropy= -0.677282496026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6759450E-03 (-0.9390692E-03) number of electron 559.9999945 magnetization augmentation part 35.0997745 magnetization free energy = -0.677283171971E+03 energy without entropy= -0.677283171971E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5018 2 -35.5018 3 -35.1519 4 -35.1519 5 -35.0425 6 -35.0425 7 -35.0425 8 -35.0425 9 -39.0886 10 -39.1829 11 -39.0267 12 -39.0267 13 -39.0309 14 -39.0309 15 -39.0309 16 -39.0309 17 -95.1172 18 -95.1172 19 -95.1172 20 -95.1172 21 -94.8526 22 -94.8526 23 -94.8526 24 -94.8526 25 -93.8668 26 -93.8668 27 -93.3555 28 -93.3555 29 -93.2192 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5.77609 1.04384 -0.005819 -0.003363 -0.002510 17.56306 5.77609 8.11742 0.005819 -0.003363 0.002510 7.60777 2.21689 8.22111 0.005819 0.003363 0.002510 11.38340 2.21689 1.14753 -0.005819 0.003363 -0.002510 20.64826 6.27308 2.33974 -0.005669 -0.002811 0.013780 18.25349 6.27308 6.82151 0.005669 -0.002811 -0.013780 8.29820 1.71990 6.92521 0.005669 0.002811 -0.013780 10.69297 1.71990 2.44343 -0.005669 0.002811 0.013780 20.49899 2.08072 5.54713 -0.028537 0.022493 0.028828 18.40275 2.08072 3.61412 0.028537 0.022493 -0.028828 8.44747 5.91226 3.71781 0.028537 -0.022493 -0.028828 10.54371 5.91226 5.65083 -0.028537 -0.022493 0.028828 20.18248 1.70205 7.04514 -0.006350 -0.017556 -0.023807 18.71927 1.70205 2.11611 0.006350 -0.017556 0.023807 8.76398 6.29093 2.21980 0.006350 0.017556 0.023807 10.22719 6.29093 7.14884 -0.006350 0.017556 -0.023807 3.69018 2.02215 3.09455 0.004835 -0.009541 0.000663 15.30099 2.02215 6.27409 -0.004835 -0.009541 -0.000663 25.25628 5.97083 6.17039 -0.004835 0.009541 -0.000663 13.64547 5.97083 2.99086 0.004835 0.009541 0.000663 22.68980 3.22706 2.50392 0.010945 -0.008374 0.008840 16.21194 3.22706 6.65733 -0.010945 -0.008374 -0.008840 6.25666 4.76592 6.76103 -0.010945 0.008374 -0.008840 12.73452 4.76592 2.60762 0.010945 0.008374 0.008840 13.23281 0.00000 7.65659 0.005635 -0.000000 -0.000735 5.75836 0.00000 1.71205 -0.005635 -0.000000 0.000735 12.26256 0.00000 8.93322 0.010395 -0.000000 0.001464 6.72861 0.00000 0.43542 -0.010395 -0.000000 -0.001464 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6748461934 eV energy without entropy= -689.6748461934 energy(sigma->0) = -689.67484619 d Force = 0.2361857E-02[ 0.136E-02, 0.336E-02] d Energy = 0.2585890E-02-0.224E-03 d Force =-0.6211443E+00[-0.623E+00,-0.619E+00] d Ewald =-0.1158374E+01 0.537E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002586 1 .order -0.002535 -0.003521 -0.001550 (g-gl).g = 0.113E-01 g.g = 0.145E-01 gl.gl = 0.196E-01 g(Force) = 0.138E-01 g(Stress)= 0.683E-03 ortho =-0.385E-03 gamma = 0.57721 trial = 0.24638 opt step = 0.44011 (harmonic = 0.44011) maximal distance =0.00396718 next E = -689.675405 (d E = -0.00314) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.4 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.033 6.015 0.215 8.263 2 2.033 6.015 0.215 8.263 3 2.054 6.055 0.269 8.378 4 2.054 6.055 0.269 8.378 5 2.039 6.036 0.247 8.323 6 2.039 6.036 0.247 8.323 7 2.039 6.036 0.247 8.323 8 2.039 6.036 0.247 8.323 9 0.256 0.398 0.268 0.922 10 0.249 0.384 0.257 0.890 11 0.264 0.408 0.270 0.942 12 0.264 0.408 0.270 0.942 13 0.254 0.385 0.253 0.892 14 0.254 0.385 0.253 0.892 15 0.254 0.385 0.253 0.892 16 0.254 0.385 0.253 0.892 17 1.048 1.903 0.825 3.777 18 1.048 1.903 0.825 3.777 19 1.048 1.903 0.825 3.777 20 1.048 1.903 0.825 3.777 21 1.050 1.901 0.820 3.771 22 1.050 1.901 0.820 3.771 23 1.050 1.901 0.820 3.771 24 1.050 1.901 0.820 3.771 25 1.318 2.856 0.004 4.178 26 1.318 2.856 0.004 4.178 27 1.318 2.846 0.002 4.167 28 1.318 2.846 0.002 4.167 29 1.317 2.859 0.003 4.179 30 1.317 2.858 0.003 4.179 31 1.317 2.859 0.003 4.179 32 1.317 2.858 0.003 4.179 33 1.261 2.930 0.015 4.206 34 1.261 2.930 0.015 4.206 35 1.261 2.930 0.015 4.206 36 1.261 2.930 0.015 4.206 37 1.263 2.926 0.016 4.205 38 1.263 2.926 0.016 4.205 39 1.263 2.926 0.016 4.205 40 1.263 2.926 0.016 4.205 41 1.262 2.926 0.016 4.204 42 1.262 2.926 0.016 4.204 43 1.262 2.926 0.016 4.204 44 1.262 2.926 0.016 4.204 45 1.258 2.925 0.014 4.197 46 1.258 2.925 0.014 4.197 47 1.258 2.925 0.014 4.197 48 1.258 2.925 0.014 4.197 49 1.257 2.922 0.013 4.192 50 1.257 2.923 0.013 4.192 51 1.257 2.922 0.013 4.192 52 1.257 2.923 0.013 4.192 53 1.261 2.922 0.015 4.197 54 1.261 2.922 0.015 4.197 55 1.261 2.922 0.015 4.197 56 1.261 2.922 0.015 4.197 57 1.259 2.924 0.015 4.198 58 1.259 2.924 0.015 4.198 59 1.259 2.924 0.015 4.198 60 1.259 2.924 0.015 4.198 61 1.270 2.899 0.017 4.186 62 1.270 2.899 0.017 4.186 63 1.270 2.899 0.017 4.186 64 1.270 2.899 0.017 4.186 65 1.231 2.995 0.012 4.238 66 1.231 2.995 0.012 4.238 67 1.231 3.000 0.012 4.242 68 1.231 3.000 0.012 4.242 69 1.238 2.976 0.011 4.225 70 1.238 2.976 0.011 4.225 71 1.238 2.976 0.011 4.225 72 1.238 2.976 0.011 4.225 73 1.242 2.968 0.013 4.224 74 1.242 2.968 0.013 4.224 75 1.242 2.968 0.013 4.224 76 1.242 2.968 0.013 4.224 77 1.239 2.975 0.013 4.227 78 1.239 2.975 0.013 4.227 79 1.239 2.975 0.013 4.227 80 1.239 2.975 0.013 4.227 81 1.233 2.991 0.012 4.236 82 1.233 2.991 0.012 4.236 83 1.233 2.991 0.012 4.236 84 1.233 2.991 0.012 4.236 85 1.239 2.965 0.012 4.217 86 1.239 2.965 0.012 4.217 87 0.149 0.006 0.000 0.156 88 0.149 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 0.142 0.006 0.000 0.149 92 0.142 0.006 0.000 0.149 93 0.156 0.006 0.000 0.162 94 0.156 0.006 0.000 0.162 95 0.143 0.006 0.000 0.149 96 0.143 0.006 0.000 0.149 97 0.143 0.006 0.000 0.149 98 0.143 0.006 0.000 0.149 99 0.147 0.006 0.000 0.153 100 0.147 0.006 0.000 0.153 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 0.149 0.006 0.000 0.155 104 0.149 0.006 0.000 0.155 105 0.149 0.006 0.000 0.155 106 0.149 0.006 0.000 0.155 107 0.150 0.006 0.000 0.157 108 0.150 0.006 0.000 0.157 109 0.150 0.006 0.000 0.157 110 0.150 0.006 0.000 0.157 111 0.153 0.006 0.000 0.160 112 0.153 0.006 0.000 0.160 113 0.153 0.006 0.000 0.160 114 0.153 0.006 0.000 0.160 115 0.148 0.006 0.000 0.155 116 0.148 0.006 0.000 0.155 117 0.148 0.006 0.000 0.155 118 0.148 0.006 0.000 0.155 119 0.148 0.006 0.000 0.155 120 0.148 0.006 0.000 0.155 121 0.148 0.006 0.000 0.155 122 0.148 0.006 0.000 0.155 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.153 126 0.147 0.006 0.000 0.153 127 0.148 0.006 0.000 0.154 128 0.148 0.006 0.000 0.154 129 0.151 0.006 0.000 0.157 130 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 111.43 248.80 11.41 371.65 total amount of memory used by VASP MPI-rank0 520223. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 369381. kBytes fftplans : 8708. kBytes grid : 43057. kBytes one-center: 1054. kBytes wavefun : 68023. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 273382.844 User time (sec): 273305.879 System time (sec): 76.971 Elapsed time (sec): 274047.086 Maximum memory used (kb): 601864. Average memory used (kb): N/A Minor page faults: 6545896 Major page faults: 0 Voluntary context switches: 29994