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 2023.02.27 07:09:45 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_750_D2_0.08_e3 PREC = Normal ENCUT = 750 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= 0.0004 (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= 0.0006 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0009 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (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_750_D2_0.08_e3 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 = 806400 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25129 dimension x,y,z NGX = 140 NGY = 90 NGZ = 64 dimension x,y,z NGXF= 280 NGYF= 180 NGZF= 128 support grid NGXF= 280 NGYF= 180 NGZF= 128 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 11.83, 11.75, 11.21 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.66, 23.49, 22.42 a.u. SYSTEM = kainite_222_750_D2_0.08_e3 POSCAR = kainite_222_750_D2_0.08_e3 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 = 750.0 eV 55.12 Ry 7.42 a.u. 43.93 28.44 21.19*2*pi/ulx,y,z ENINI = 750.0 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 : 750.00 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: 70237 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 70248 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 70106 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 70232 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 70216 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 70194 maximum and minimum number of plane-waves per node : 70248 70106 maximum number of plane-waves: 70248 maximum index in each direction: IXMAX= 43 IYMAX= 28 IZMAX= 21 IXMIN= -44 IYMIN= -28 IZMIN= -21 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 120 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 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 576880. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 409264. kBytes fftplans : 10370. kBytes grid : 50938. kBytes one-center: 1054. kBytes wavefun : 75254. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 87 NGY = 57 NGZ = 43 (NGX =280 NGY =180 NGZ =128) gives a total of 213237 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 823 (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) : 0.4965582E+04 (-0.3444707E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889008 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.01320281 eigenvalues EBANDS = -173.93399364 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4965.58240705 eV energy without entropy = 4965.59560986 energy(sigma->0) = 4965.58900845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5260774E+04 (-0.5127414E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889008 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5434.72164855 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -295.19204505 eV energy without entropy = -295.19204505 energy(sigma->0) = -295.19204505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.4457772E+03 (-0.4439027E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889008 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5880.49883838 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -740.96923488 eV energy without entropy = -740.96923488 energy(sigma->0) = -740.96923488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.1049600E+02 (-0.1046428E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889008 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5890.99483779 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.46523429 eV energy without entropy = -751.46523429 energy(sigma->0) = -751.46523429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.5437549E+00 (-0.5435453E+00) number of electron 559.9999921 magnetization augmentation part 42.6950346 magnetization Broyden mixing: rms(total) = 0.13267E+02 rms(broyden)= 0.13267E+02 rms(prec ) = 0.13771E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889008 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5891.53859264 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -752.00898914 eV energy without entropy = -752.00898914 energy(sigma->0) = -752.00898914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7772643E+02 (-0.3249967E+02) number of electron 559.9999932 magnetization augmentation part 35.3918651 magnetization Broyden mixing: rms(total) = 0.77066E+01 rms(broyden)= 0.77065E+01 rms(prec ) = 0.77516E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7256 1.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13881.86200023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.09191840 PAW double counting = 41967.89799403 -41608.32205441 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5002.30139162 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.28255994 eV energy without entropy = -674.28255994 energy(sigma->0) = -674.28255994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1012975E-01 (-0.2162483E+01) number of electron 559.9999931 magnetization augmentation part 35.0076365 magnetization Broyden mixing: rms(total) = 0.12312E+01 rms(broyden)= 0.12312E+01 rms(prec ) = 0.12857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 1.1392 1.6663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14054.08633404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.52818240 PAW double counting = 61944.50122910 -61587.17391259 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4840.27482845 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.29268969 eV energy without entropy = -674.29268969 energy(sigma->0) = -674.29268969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1725340E+00 (-0.1242051E+00) number of electron 559.9999931 magnetization augmentation part 35.2552935 magnetization Broyden mixing: rms(total) = 0.40289E+00 rms(broyden)= 0.40289E+00 rms(prec ) = 0.44845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 1.0712 2.0479 1.5152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14066.30334113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.42609495 PAW double counting = 64940.27743365 -64583.69814591 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4828.03517117 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.12015573 eV energy without entropy = -674.12015573 energy(sigma->0) = -674.12015573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6119058E-02 (-0.2421314E-01) number of electron 559.9999931 magnetization augmentation part 35.2048020 magnetization Broyden mixing: rms(total) = 0.10542E+00 rms(broyden)= 0.10542E+00 rms(prec ) = 0.12884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 2.3955 1.6405 1.0966 1.0966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14109.42875494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.43239882 PAW double counting = 66464.51540830 -66108.98171094 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4786.86435179 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.11403667 eV energy without entropy = -674.11403667 energy(sigma->0) = -674.11403667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) :-0.7511825E-02 (-0.5869992E-02) number of electron 559.9999931 magnetization augmentation part 35.1780827 magnetization Broyden mixing: rms(total) = 0.53145E-01 rms(broyden)= 0.53145E-01 rms(prec ) = 0.63865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 2.3304 1.9778 1.2379 1.1673 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14121.16504267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.19116174 PAW double counting = 66794.33747473 -66438.88175258 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4775.81636359 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.12154849 eV energy without entropy = -674.12154849 energy(sigma->0) = -674.12154849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2635790E-02 (-0.1177355E-02) number of electron 559.9999931 magnetization augmentation part 35.1869682 magnetization Broyden mixing: rms(total) = 0.25856E-01 rms(broyden)= 0.25856E-01 rms(prec ) = 0.34010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 2.5766 2.1979 1.4381 1.0448 1.0730 1.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14123.26810136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.25620295 PAW double counting = 66737.03273069 -66381.44457149 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4773.91341895 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.12418428 eV energy without entropy = -674.12418428 energy(sigma->0) = -674.12418428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2751614E-03 (-0.4190750E-03) number of electron 559.9999931 magnetization augmentation part 35.1869682 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.60092942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.40767647 PAW double counting = 66723.34572379 -66367.71159238 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4770.77831179 atomic energy EATOM = 35774.33866010 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.12445944 eV energy without entropy = -674.12445944 energy(sigma->0) = -674.12445944 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2627 2 -35.2627 3 -34.9281 4 -34.9281 5 -34.8729 6 -34.8729 7 -34.8729 8 -34.8729 9 -39.3430 10 -39.2668 11 -38.7725 12 -38.7725 13 -38.6820 14 -38.6820 15 -38.6820 16 -38.6820 17 -94.8004 18 -94.8004 19 -94.8004 20 -94.8004 21 -94.5629 22 -94.5629 23 -94.5629 24 -94.5629 25 -93.8972 26 -93.8972 27 -93.6398 28 -93.6398 29 -93.2099 30 -93.2099 31 -93.2099 32 -93.2099 33 -74.0643 34 -74.0643 35 -74.0643 36 -74.0643 37 -74.2037 38 -74.2037 39 -74.2037 40 -74.2037 41 -74.3621 42 -74.3621 43 -74.3621 44 -74.3621 45 -74.5043 46 -74.5043 47 -74.5043 48 -74.5043 49 -74.3353 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 5715.80109 4155.09759 4257.99331 -0.00001 -0.00001 122.35117 E(xc) -2509.29404 -2513.03518 -2515.77730 0.00017 0.00002 0.13604 Local -8623.61877 -4905.35388 -4739.38965 0.00199 0.00002 -231.76443 n-local -678.68489 -689.45052 -689.69617 0.00266 -0.00508 -0.77968 augment 151.66468 165.00506 169.49551 -0.00141 -0.00005 1.10834 Kinetic 10086.66921 10309.33890 10399.08247 0.07231 0.00380 13.67944 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.43900 -14.08630 -14.18219 -0.00000 0.00000 0.07661 ------------------------------------------------------------------------------------- Total 3.55164 14.27036 10.98176 0.00000 0.00000 7.54003 in kB 3.77987 15.18737 11.68744 0.00000 0.00000 8.02455 external pressure = 10.22 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energy(sigma->0) = -686.26797591 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1616577E+01 (-0.4673763E+02) number of electron 560.0000009 magnetization augmentation part 35.6068210 magnetization free energy = -0.672507606811E+03 energy without entropy= -0.672507606811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5216028E+00 (-0.1478239E+01) number of electron 560.0000009 magnetization augmentation part 35.3702221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 1.0501 free energy = -0.673029209609E+03 energy without entropy= -0.673029209609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2793529E+00 (-0.1269392E+00) number of electron 560.0000009 magnetization augmentation part 35.1040676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 1.1478 1.8281 free energy = -0.672749856697E+03 energy without entropy= -0.672749856697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.6202882E-01 (-0.2388767E-01) number of electron 560.0000009 magnetization augmentation part 35.1759977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 2.5039 1.0033 1.0033 free energy = -0.672687827881E+03 energy without entropy= -0.672687827881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4732295E-02 (-0.5092079E-02) number of electron 560.0000009 magnetization augmentation part 35.1854534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 2.4933 1.1621 1.1621 0.8783 free energy = -0.672683095586E+03 energy without entropy= -0.672683095586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7715335E-03 (-0.1555967E-02) number of electron 560.0000009 magnetization augmentation part 35.1854536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.5325 1.3012 1.3012 0.9152 0.9152 free energy = -0.672682324053E+03 energy without entropy= -0.672682324053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.5761855E-03 (-0.1928182E-03) number of electron 560.0000009 magnetization augmentation part 35.1854536 magnetization free energy = -0.672681747867E+03 energy without entropy= -0.672681747867E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2053 2 -35.2053 3 -34.8646 4 -34.8646 5 -34.9974 6 -34.9974 7 -34.9974 8 -34.9974 9 -39.0129 10 -38.8777 11 -39.0097 12 -39.0097 13 -38.9531 14 -38.9531 15 -38.9531 16 -38.9531 17 -95.0880 18 -95.0880 19 -95.0880 20 -95.0880 21 -94.7735 22 -94.7735 23 -94.7735 24 -94.7735 25 -93.8109 26 -93.8109 27 -93.4096 28 -93.4096 29 -93.3102 30 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0.099478 0.187315 17.54900 5.95890 8.20102 0.934103 0.099478 -0.187315 7.69893 2.17515 8.17350 0.934103 -0.099478 -0.187315 11.21917 2.17515 1.37483 -0.934103 -0.099478 0.187315 19.67354 6.51837 1.93033 -1.228865 2.390623 2.114826 18.94469 6.51837 7.67304 1.228865 2.390623 -2.114826 9.09462 1.61568 7.64552 1.228865 -2.390623 -2.114826 9.82348 1.61568 1.90281 -1.228865 -2.390623 2.114826 20.44690 1.75709 6.23328 1.319790 -0.769615 0.014196 18.17133 1.75709 3.37009 -1.319790 -0.769615 -0.014196 8.32127 6.37696 3.34257 -1.319790 0.769615 -0.014196 10.59684 6.37696 6.20576 1.319790 0.769615 0.014196 19.00561 1.58976 6.64670 -2.440849 -2.178588 2.014465 19.61262 1.58976 2.95668 2.440849 -2.178588 -2.014465 9.76255 6.54429 2.92915 2.440849 2.178588 -2.014465 9.15555 6.54429 6.61917 -2.440849 2.178588 2.014465 3.68671 2.05840 3.11519 -0.093122 -0.207662 -0.067392 15.23140 2.05840 6.43313 0.093122 -0.207662 0.067392 25.08146 6.07565 6.46066 0.093122 0.207662 0.067392 13.53677 6.07565 3.14272 -0.093122 0.207662 -0.067392 22.49678 3.31411 2.85333 -0.883780 0.071767 -0.574982 16.12145 3.31411 6.75005 0.883780 0.071767 0.574982 6.27139 4.81994 6.72252 0.883780 -0.071767 0.574982 12.64671 4.81994 2.82580 -0.883780 -0.071767 -0.574982 12.99861 0.00000 7.67322 -0.277974 0.000000 0.246369 5.91949 0.00000 1.87510 0.277974 -0.000000 -0.246369 12.07420 0.00000 8.99352 0.162038 0.000000 0.619606 6.84390 0.00000 0.55481 -0.162038 -0.000000 -0.619606 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.7140572445 eV energy without entropy= -684.7140572445 energy(sigma->0) = -684.71405724 d Force =-0.1876680E+01[-0.709E+01, 0.334E+01] d Energy =-0.1553919E+01-0.323E+00 d Force = 0.1392911E+03[ 0.113E+03, 0.166E+03] d Ewald = 0.5976889E+02 0.795E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.553919 1 .order 1.752513 -3.494524 6.999551 (g-gl).g = 0.349E+01 g.g = 0.349E+01 gl.gl = 0.000E+00 g(Force) = 0.333E+01 g(Stress)= 0.167E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.35913 (harmonic = 0.33300) maximal distance =0.02311163 next E = -686.904675 (d E = -0.63670) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2134387E+01 (-0.1922628E+02) number of electron 559.9999963 magnetization augmentation part 34.9641577 magnetization free energy = -0.674816710938E+03 energy without entropy= -0.674816710938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1016971E+00 (-0.6215332E+00) number of electron 559.9999964 magnetization augmentation part 35.1530892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 1.3478 free energy = -0.674918408023E+03 energy without entropy= -0.674918408023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.9998256E-01 (-0.5314652E-01) number of electron 559.9999963 magnetization augmentation part 35.2607028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 1.0311 1.9577 free energy = -0.674818425461E+03 energy without entropy= -0.674818425461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1556526E-01 (-0.1075133E-01) number of electron 559.9999963 magnetization augmentation part 35.1964840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 2.0930 1.0479 1.0479 free energy = -0.674802860203E+03 energy without entropy= -0.674802860203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.8320929E-03 (-0.9986492E-03) number of electron 559.9999963 magnetization augmentation part 35.1964840 magnetization free energy = -0.674802028110E+03 energy without entropy= -0.674802028110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2334 2 -35.2334 3 -34.8849 4 -34.8849 5 -34.9250 6 -34.9250 7 -34.9250 8 -34.9250 9 -39.2038 10 -39.0832 11 -38.8674 12 -38.8674 13 -38.7931 14 -38.7931 15 -38.7931 16 -38.7931 17 -94.9039 18 -94.9039 19 -94.9039 20 -94.9039 21 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2.00000 277 -0.5131 2.00000 278 -0.4951 2.00000 279 -0.4616 2.00000 280 -0.4114 2.00000 281 4.2686 0.00000 282 4.9386 0.00000 283 5.5282 0.00000 284 5.8694 0.00000 285 5.9128 0.00000 286 6.2261 0.00000 287 6.4592 0.00000 288 6.4784 0.00000 289 6.4949 0.00000 290 6.5051 0.00000 291 6.8998 0.00000 292 7.0231 0.00000 293 7.0715 0.00000 294 7.1659 0.00000 295 7.2138 0.00000 296 7.2434 0.00000 297 7.3463 0.00000 298 7.3768 0.00000 299 7.4207 0.00000 300 7.5627 0.00000 301 7.5955 0.00000 302 7.6103 0.00000 303 7.6483 0.00000 304 7.6666 0.00000 305 7.7027 0.00000 306 7.7304 0.00000 307 7.8259 0.00000 308 7.8343 0.00000 309 7.8474 0.00000 310 7.8615 0.00000 311 7.9375 0.00000 312 7.9640 0.00000 313 7.9830 0.00000 314 8.0381 0.00000 315 8.1110 0.00000 316 8.1478 0.00000 317 8.1766 0.00000 318 8.1788 0.00000 319 8.1858 0.00000 320 8.1933 0.00000 321 8.2618 0.00000 322 8.2661 0.00000 323 8.2725 0.00000 324 8.3640 0.00000 325 8.3802 0.00000 326 8.3803 0.00000 327 8.4191 0.00000 328 8.4515 0.00000 329 8.5194 0.00000 330 8.5225 0.00000 331 8.5430 0.00000 332 8.5666 0.00000 333 8.6516 0.00000 334 8.7005 0.00000 335 8.7064 0.00000 336 8.7529 0.00000 337 8.7789 0.00000 338 8.8398 0.00000 339 8.8466 0.00000 340 8.8740 0.00000 341 8.8830 0.00000 342 8.9387 0.00000 343 8.9778 0.00000 344 8.9897 0.00000 345 9.0400 0.00000 346 9.0846 0.00000 347 9.1084 0.00000 348 9.1115 0.00000 349 9.1139 0.00000 350 9.1974 0.00000 351 9.2099 0.00000 352 9.2665 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.9539 2.00000 2 -27.9539 2.00000 3 -27.6577 2.00000 4 -27.6577 2.00000 5 -27.6499 2.00000 6 -27.6499 2.00000 7 -27.6236 2.00000 8 -27.6236 2.00000 9 -23.3546 2.00000 10 -23.3465 2.00000 11 -23.2925 2.00000 12 -23.2876 2.00000 13 -23.0639 2.00000 14 -23.0554 2.00000 15 -23.0027 2.00000 16 -22.9980 2.00000 17 -21.0578 2.00000 18 -21.0467 2.00000 19 -21.0431 2.00000 20 -21.0321 2.00000 21 -19.9717 2.00000 22 -19.9162 2.00000 23 -19.9136 2.00000 24 -19.9006 2.00000 25 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25.04288 6.06682 6.39908 0.159664 -0.168186 0.028548 13.52584 6.06682 3.11048 -0.159664 -0.168186 -0.028548 22.46287 3.31617 2.80053 -0.073959 -0.261876 -0.083246 16.10585 3.31617 6.70903 0.073959 -0.261876 0.083246 6.26409 4.79042 6.69915 0.073959 0.261876 0.083246 12.62111 4.79042 2.79065 -0.073959 0.261876 -0.083246 12.98016 0.00000 7.61035 -0.223140 0.000000 0.505003 5.90505 0.00000 1.87945 0.223140 0.000000 -0.505003 12.02898 0.00000 8.97112 0.445752 0.000000 -0.274188 6.85623 0.00000 0.51867 -0.445752 0.000000 0.274188 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.9050186788 eV energy without entropy= -686.9050186788 energy(sigma->0) = -686.90501868 d Force = 0.2312137E+01[ 0.103E+00, 0.452E+01] d Energy = 0.2190961E+01 0.121E+00 d Force =-0.8253800E+02[-0.934E+02,-0.716E+02] d Ewald =-0.3189148E+02-0.506E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7186076E+00 (-0.1207728E+02) number of electron 560.0000070 magnetization augmentation part 35.4158384 magnetization free energy = -0.675521467820E+03 energy without entropy= -0.675521467820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.9139801E-01 (-0.3278625E+00) number of electron 560.0000070 magnetization augmentation part 35.0804166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 1.2000 free energy = -0.675430069807E+03 energy without entropy= -0.675430069807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8236286E-01 (-0.2958036E-01) number of electron 560.0000069 magnetization augmentation part 34.9472460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 1.1581 1.9106 free energy = -0.675347706949E+03 energy without entropy= -0.675347706949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1240554E-01 (-0.6297809E-02) number of electron 560.0000070 magnetization augmentation part 35.0449478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 2.5180 1.0516 1.0516 free energy = -0.675335301407E+03 energy without entropy= -0.675335301407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4995528E-03 (-0.9303499E-03) number of electron 560.0000070 magnetization augmentation part 35.0449478 magnetization free energy = -0.675334801854E+03 energy without entropy= -0.675334801854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3334 2 -35.3334 3 -34.9836 4 -34.9836 5 -34.9628 6 -34.9628 7 -34.9628 8 -34.9628 9 -39.5184 10 -39.3548 11 -39.0048 12 -39.0048 13 -38.7677 14 -38.7677 15 -38.7677 16 -38.7677 17 -95.0258 18 -95.0258 19 -95.0258 20 -95.0258 21 -94.7280 22 -94.7280 23 -94.7280 24 -94.7280 25 -93.8154 26 -93.8154 27 -93.5715 28 -93.5715 29 -93.2403 30 -93.2403 31 -93.2403 32 -93.2403 33 -74.1595 34 -74.1595 35 -74.1595 36 -74.1595 37 -74.3235 38 -74.3235 39 -74.3235 40 -74.3235 41 -74.4995 42 -74.4995 43 -74.4995 44 -74.4995 45 -74.7516 46 -74.7516 47 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----------------------------------------------------------------------------------------------- 0.413E-10 0.288E-10 -.102E-09 -.337E-12 -.137E-12 -.171E-12 0.711E-14 -.471E-13 0.195E-13 -.763E-11 -.872E-11 0.821E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30018 0.00000 4.03036 0.168956 -0.000000 -0.006068 5.61638 0.00000 5.54015 -0.168956 -0.000000 0.006068 3.07083 0.00000 8.94619 0.085118 -0.000000 -0.031540 15.84573 0.00000 0.62432 -0.085118 -0.000000 0.031540 22.87057 4.99708 8.12506 -0.001088 -0.004219 -0.077531 15.74208 4.99708 1.50537 0.001088 -0.004219 0.077531 5.89403 3.15666 1.47541 0.001088 0.004219 0.077531 13.02252 3.15666 8.09510 -0.001088 0.004219 -0.077531 9.45828 0.00000 4.78525 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.53425 4.07687 4.77028 -0.000000 -0.000000 0.000000 14.38230 4.07687 4.80023 -0.000000 -0.000000 0.000000 19.50514 4.05437 2.41650 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0.025561 19.66995 6.54536 1.96228 0.192277 -0.566760 0.167024 18.94270 6.54536 7.66814 -0.192277 -0.566760 -0.167024 9.09465 1.60838 7.63819 -0.192277 0.566760 -0.167024 9.82190 1.60838 1.93232 0.192277 0.566760 0.167024 20.45693 1.75579 6.24896 0.428296 -0.247665 0.003217 18.15573 1.75579 3.38146 -0.428296 -0.247665 -0.003217 8.30768 6.39795 3.35151 -0.428296 0.247665 -0.003217 10.60888 6.39795 6.21900 0.428296 0.247665 0.003217 18.98126 1.58606 6.68617 -0.051055 0.331521 0.309998 19.63139 1.58606 2.94425 0.051055 0.331521 -0.309998 9.78334 6.56768 2.91430 0.051055 -0.331521 -0.309998 9.13321 6.56768 6.65621 -0.051055 -0.331521 0.309998 3.68252 2.06559 3.12064 -0.010461 -0.089995 0.010650 15.23404 2.06559 6.44987 0.010461 -0.089995 -0.010650 25.08209 6.08815 6.47983 0.010461 0.089995 -0.010650 13.53057 6.08815 3.15060 -0.010461 0.089995 0.010650 22.48556 3.31662 2.85829 -0.223056 -0.044657 -0.117159 16.12709 3.31662 6.77213 0.223056 -0.044657 0.117159 6.27904 4.83712 6.74217 0.223056 0.044657 0.117159 12.63751 4.83712 2.82834 -0.223056 0.044657 -0.117159 12.99105 0.00000 7.70352 0.156172 -0.000000 -0.082251 5.92550 0.00000 1.86699 -0.156172 -0.000000 0.082251 12.08466 0.00000 9.01094 0.020053 -0.000000 -0.035632 6.83190 0.00000 0.55957 -0.020053 -0.000000 0.035632 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3071669599 eV energy without entropy= -687.3071669599 energy(sigma->0) = -687.30716696 d Force = 0.3731002E+00[-0.380E+00, 0.113E+01] d Energy = 0.4021483E+00-0.290E-01 d Force = 0.3027094E+02[ 0.288E+02, 0.317E+02] d Ewald =-0.5266685E+02 0.829E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.402148 1 .order -0.405126 -1.244912 0.434661 (g-gl).g = 0.149E+01 g.g = 0.145E+01 gl.gl = 0.349E+01 g(Force) = 0.136E+01 g(Stress)= 0.903E-01 ortho =-0.433E-01 gamma = 0.42631 trial = 0.87183 opt step = 0.64620 (harmonic = 0.64620) maximal distance =0.03810601 next E = -687.366388 (d E = -0.46137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3538813E-01 (-0.8025999E+00) number of electron 560.0000048 magnetization augmentation part 34.9923522 magnetization free energy = -0.675370689539E+03 energy without entropy= -0.675370689539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9156961E-02 (-0.2183892E-01) number of electron 560.0000048 magnetization augmentation part 35.0784478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 1.3200 free energy = -0.675361532579E+03 energy without entropy= -0.675361532579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5224471E-02 (-0.2069095E-02) number of electron 560.0000048 magnetization augmentation part 35.1112399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 1.0717 1.8778 free energy = -0.675356308107E+03 energy without entropy= -0.675356308107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6283142E-03 (-0.4179510E-03) number of electron 560.0000048 magnetization augmentation part 35.1112399 magnetization free energy = -0.675355679793E+03 energy without entropy= -0.675355679793E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3261 2 -35.3261 3 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2925197 Edisp (eV): -12.00598 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.42335 1133.42335 1133.42335 Ewald -5223.15681 -7664.24303 -8018.00267 -0.00000 0.00000 145.78722 Hartree 5708.87815 4137.05115 4241.29056 -0.00004 -0.00005 127.61374 E(xc) -2506.42956 -2510.61503 -2512.89618 0.00016 0.00001 0.40833 Local -8636.15697 -4850.91362 -4688.34464 0.00206 0.00011 -274.18939 n-local -683.27856 -691.85993 -693.87545 0.00296 -0.00460 -0.26306 augment 150.22380 164.37359 168.24322 -0.00020 -0.00017 0.70600 Kinetic 10069.46813 10298.66360 10377.40139 0.07338 0.00345 1.97459 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.26555 -13.91089 -14.12497 -0.00000 0.00000 0.07302 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0.300681 0.362832 19.62331 1.57542 2.93547 0.153482 0.300681 -0.362832 9.77689 6.56612 2.91071 0.153482 -0.300681 -0.362832 9.13155 6.56612 6.63891 -0.153482 -0.300681 0.362832 3.68292 2.05891 3.11545 -0.049012 -0.019418 0.000417 15.22552 2.05891 6.43417 0.049012 -0.019418 -0.000417 25.07194 6.08263 6.45893 0.049012 0.019418 -0.000417 13.52934 6.08263 3.14021 -0.049012 0.019418 0.000417 22.47969 3.31650 2.84335 -0.186326 -0.100039 -0.109106 16.12160 3.31650 6.75580 0.186326 -0.100039 0.109106 6.27518 4.82504 6.73104 0.186326 0.100039 0.109106 12.63327 4.82504 2.81858 -0.186326 0.100039 -0.109106 12.98824 0.00000 7.67942 0.057803 0.000000 0.070570 5.92021 0.00000 1.87020 -0.057803 0.000000 -0.070570 12.07025 0.00000 9.00063 0.133675 0.000000 -0.090881 6.83820 0.00000 0.54899 -0.133675 0.000000 0.090881 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3616647877 eV energy without entropy= -687.3616647877 energy(sigma->0) = -687.36166479 d Force = 0.4811875E-01[-0.177E-02, 0.980E-01] d Energy = 0.5449783E-01-0.638E-02 d Force =-0.7509582E+01[-0.760E+01,-0.742E+01] d Ewald = 0.1386737E+02-0.214E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3796857E+00 (-0.1014096E+02) number of electron 560.0000049 magnetization augmentation part 35.2749401 magnetization free energy = -0.675735993829E+03 energy without entropy= -0.675735993829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4340896E-01 (-0.2647091E+00) number of electron 560.0000048 magnetization augmentation part 35.0761812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0519 1.0519 free energy = -0.675779402793E+03 energy without entropy= -0.675779402793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4890794E-01 (-0.1218288E-01) number of electron 560.0000048 magnetization augmentation part 35.0527382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 1.0761 1.7699 free energy = -0.675730494855E+03 energy without entropy= -0.675730494855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.8893819E-02 (-0.4887778E-02) number of electron 560.0000048 magnetization augmentation part 35.0968571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 2.1448 1.0251 1.0251 free energy = -0.675721601036E+03 energy without entropy= -0.675721601036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5696 total energy-change (2. order) : 0.4866973E-03 (-0.7246871E-03) number of electron 560.0000048 magnetization augmentation part 35.0968571 magnetization free energy = -0.675721114339E+03 energy without entropy= -0.675721114339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3147 2 -35.3147 3 -34.9947 4 -34.9947 5 -35.0068 6 -35.0068 7 -35.0068 8 -35.0068 9 -39.3538 10 -39.3083 11 -39.0397 12 -39.0397 13 -38.9061 14 -38.9061 15 -38.9061 16 -38.9061 17 -94.9431 18 -94.9431 19 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0.199E+02 0.735E+01 -.847E-21 -.253E+01 -.555E-02 0.125E-06 -.503E-02 0.302E+01 0.691E-06 -.805E+02 -.294E+01 -.100E-11 0.888E+02 -.288E+00 0.000E+00 -.817E+01 0.468E-02 0.153E-07 0.346E-02 -.302E+01 -.691E-06 0.805E+02 0.294E+01 0.158E-11 -.888E+02 0.288E+00 0.000E+00 0.817E+01 -.468E-02 -.153E-07 -.346E-02 ----------------------------------------------------------------------------------------------- 0.179E-09 -.140E-10 -.338E-09 -.398E-12 -.287E-12 0.128E-12 0.239E-13 -.977E-14 -.178E-14 -.102E-10 -.777E-11 0.456E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.31391 0.00000 4.04648 0.077028 0.000000 0.033111 5.61726 0.00000 5.54674 -0.077028 -0.000000 -0.033111 3.08627 0.00000 8.94886 0.007393 0.000000 -0.017589 15.84490 0.00000 0.64436 -0.007393 0.000000 0.017589 22.88509 5.01027 8.14756 0.000621 -0.007548 -0.058926 15.74534 5.01027 1.52958 -0.000621 -0.007548 0.058926 5.89571 3.16407 1.48762 -0.000621 0.007548 0.058926 13.03546 3.16407 8.10560 0.000621 0.007548 -0.058926 9.46559 0.00000 4.79661 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.54077 4.08717 4.77563 -0.000000 0.000000 -0.000000 14.39040 4.08717 4.81759 -0.000000 0.000000 -0.000000 19.51068 4.06309 2.43863 -0.068212 -0.070772 0.011638 19.11976 4.06309 7.23851 0.068212 -0.070772 -0.011638 9.27013 4.11125 7.19655 0.068212 0.070772 -0.011638 9.66105 4.11125 2.39667 -0.068212 0.070772 0.011638 21.20965 5.40549 5.00486 0.263454 0.815114 0.076654 17.42078 5.40549 4.67228 -0.263454 0.815114 -0.076654 7.57115 2.76885 4.63032 -0.263454 -0.815114 -0.076654 11.36002 2.76885 4.96290 0.263454 -0.815114 0.076654 17.00272 2.74191 9.45674 -0.255393 -0.370708 0.045913 21.62772 2.74191 0.22039 0.255393 -0.370708 -0.045913 11.77809 5.43242 0.17843 0.255393 0.370708 -0.045913 7.15309 5.43242 9.41479 -0.255393 0.370708 0.045913 3.96624 0.00000 2.62378 -0.049228 0.000000 0.011831 14.96493 0.00000 6.96944 0.049228 -0.000000 -0.011831 2.25831 0.00000 5.92708 -0.134357 -0.000000 -0.088370 16.67287 0.00000 3.66614 0.134357 0.000000 0.088370 23.11532 6.37573 1.39552 -0.073237 0.051764 0.015974 15.51512 6.37573 8.28161 0.073237 0.051764 -0.015974 5.66549 1.79861 8.23966 0.073237 -0.051764 -0.015974 13.26569 1.79861 1.35356 -0.073237 -0.051764 0.015974 20.41101 3.79784 8.79704 -0.064584 -0.026949 -0.013341 18.21943 3.79784 0.88010 0.064584 -0.026949 0.013341 8.36980 4.37650 0.83814 0.064584 0.026949 0.013341 10.56138 4.37650 8.75508 -0.064584 0.026949 -0.013341 20.79532 4.39461 4.03045 -0.127903 -0.170689 -0.211323 17.83511 4.39461 5.64669 0.127903 -0.170689 0.211323 7.98548 3.77972 5.60473 0.127903 0.170689 0.211323 10.94569 3.77972 3.98849 -0.127903 0.170689 -0.211323 20.67100 5.11400 6.35246 -0.165322 -0.090506 0.130421 17.95944 5.11400 3.32468 0.165322 -0.090506 -0.130421 8.10981 3.06033 3.28272 0.165322 0.090506 -0.130421 10.82137 3.06033 6.31050 -0.165322 0.090506 0.130421 20.78180 6.78103 4.58049 0.026582 -0.350086 0.043483 17.84863 6.78103 5.09664 -0.026582 -0.350086 -0.043483 7.99900 1.39331 5.05468 -0.026582 0.350086 -0.043483 10.93217 1.39331 4.53854 0.026582 0.350086 0.043483 20.37006 1.40292 9.25333 0.011762 0.215863 0.113538 18.26038 1.40292 0.42381 -0.011762 0.215863 -0.113538 8.41075 6.77142 0.38185 -0.011762 -0.215863 -0.113538 10.52043 6.77142 9.21137 0.011762 -0.215863 0.113538 21.09143 3.00895 1.59382 -0.077042 0.004158 0.114952 17.53900 3.00895 8.08332 0.077042 0.004158 -0.114952 7.68937 5.16538 8.04136 0.077042 -0.004158 -0.114952 11.24180 5.16538 1.55186 -0.077042 -0.004158 0.114952 22.70272 5.45213 5.10241 -0.012523 -0.079511 -0.037420 15.92772 5.45213 4.57472 0.012523 -0.079511 0.037420 6.07809 2.72221 4.53276 0.012523 0.079511 0.037420 12.85309 2.72221 5.06046 -0.012523 0.079511 -0.037420 3.40389 2.71561 0.18553 -0.047635 -0.016089 -0.021784 15.52728 2.71561 9.40769 0.047635 -0.016089 0.021784 25.37691 5.45873 9.44964 0.047635 0.016089 0.021784 13.25352 5.45873 0.22749 -0.047635 0.016089 -0.021784 0.60792 0.00000 2.04335 0.330807 0.000000 0.540362 18.32325 0.00000 7.54987 -0.330807 -0.000000 -0.540362 9.74986 0.00000 6.93165 -0.179811 0.000000 0.172097 9.18132 0.00000 2.66157 0.179811 0.000000 -0.172097 3.68116 2.81276 6.23724 -0.223980 -0.072316 -0.218762 15.25002 2.81276 3.35598 0.223980 -0.072316 0.218762 25.09965 5.36157 3.39794 0.223980 0.072316 0.218762 13.53079 5.36157 6.27920 -0.223980 0.072316 -0.218762 20.07762 5.80680 1.48697 0.163562 0.143150 0.148045 18.55282 5.80680 8.19017 -0.163562 0.143150 -0.148045 8.70319 2.36754 8.14821 -0.163562 -0.143150 -0.148045 10.22799 2.36754 1.44501 0.163562 -0.143150 0.148045 19.60526 2.22894 6.27979 0.194548 -0.222749 0.262641 19.02518 2.22894 3.39735 -0.194548 -0.222749 -0.262641 9.17555 5.94540 3.35539 -0.194548 0.222749 -0.262641 9.75563 5.94540 6.23783 0.194548 0.222749 0.262641 3.61823 3.04980 3.27052 -0.286018 0.059647 -0.198478 15.31294 3.04980 6.32269 0.286018 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2.07515 6.46864 -0.081560 -0.029881 -0.072356 25.09903 6.09919 6.51060 -0.081560 0.029881 -0.072356 13.53141 6.09919 3.16653 0.081560 0.029881 0.072356 22.48781 3.31526 2.88210 0.158626 -0.058648 0.084621 16.14263 3.31526 6.79504 -0.158626 -0.058648 -0.084621 6.29300 4.85908 6.75308 -0.158626 0.058648 -0.084621 12.63818 4.85908 2.84014 0.158626 0.058648 0.084621 12.99969 0.00000 7.73284 0.185205 -0.000000 -0.340964 5.93149 0.00000 1.86037 -0.185205 0.000000 0.340964 12.11214 0.00000 9.01386 -0.206158 0.000000 0.128009 6.81903 0.00000 0.57936 0.206158 0.000000 -0.128009 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6495659098 eV energy without entropy= -687.6495659098 energy(sigma->0) = -687.64956591 d Force = 0.2808753E+00[-0.204E+00, 0.765E+00] d Energy = 0.2879011E+00-0.703E-02 d Force =-0.1180423E+03[-0.119E+03,-0.117E+03] d Ewald =-0.1586688E+03 0.406E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.287901 1 .order -0.282986 -0.771069 0.205097 (g-gl).g = 0.122E+01 g.g = 0.122E+01 gl.gl = 0.145E+01 g(Force) = 0.120E+01 g(Stress)= 0.224E-01 ortho =-0.450E-02 gamma = 0.84335 trial = 0.63375 opt step = 0.50372 (harmonic = 0.50059) maximal distance =0.03245682 next E = -687.670564 (d E = -0.30890) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6507734E-02 (-0.4284043E+00) number of electron 560.0000050 magnetization augmentation part 35.0534306 magnetization free energy = -0.675728108770E+03 energy without entropy= -0.675728108770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5185293E-03 (-0.1156277E-01) number of electron 560.0000051 magnetization augmentation part 35.0995362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8701 0.8701 free energy = -0.675728627299E+03 energy without entropy= -0.675728627299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1970932E-02 (-0.4262944E-03) number of electron 560.0000051 magnetization augmentation part 35.1022435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 1.1108 1.8243 free energy = -0.675726656367E+03 energy without entropy= -0.675726656367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.6084629E-03 (-0.2834919E-03) number of electron 560.0000051 magnetization augmentation part 35.1022435 magnetization free energy = -0.675726047904E+03 energy without entropy= -0.675726047904E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3094 2 -35.3094 3 -34.9918 4 -34.9918 5 -35.0002 6 -35.0002 7 -35.0002 8 -35.0002 9 -39.3471 10 -39.2991 11 -39.0218 12 -39.0218 13 -38.8788 14 -38.8788 15 -38.8788 16 -38.8788 17 -94.9630 18 -94.9630 19 -94.9630 20 -94.9630 21 -94.6983 22 -94.6983 23 -94.6983 24 -94.6983 25 -93.8437 26 -93.8437 27 -93.6485 28 -93.6485 29 -93.2804 30 -93.2804 31 -93.2804 32 -93.2804 33 -74.2623 34 -74.2623 35 -74.2623 36 -74.2623 37 -74.4926 38 -74.4926 39 -74.4926 40 -74.4926 41 -74.4909 42 -74.4909 43 -74.4909 44 -74.4909 45 -74.4962 46 -74.4962 47 -74.4962 48 -74.4962 49 -74.3331 50 -74.3331 51 -74.3331 52 -74.3331 53 -74.3956 54 -74.3956 55 -74.3956 56 -74.3956 57 -74.4873 58 -74.4873 59 -74.4873 60 -74.4873 61 -73.9873 62 -73.9873 63 -73.9873 64 -73.9873 65 -76.5700 66 -76.5700 67 -75.9849 68 -75.9849 69 -75.1455 70 -75.1455 71 -75.1455 72 -75.1455 73 -74.8632 74 -74.8632 75 -74.8632 76 -74.8632 77 -75.1468 78 -75.1467 79 -75.1468 80 -75.1467 81 -75.1741 82 -75.1741 83 -75.1741 84 -75.1741 85 -75.4479 86 -75.4479 87 -39.7726 88 -39.7726 89 -40.7041 90 -40.7041 91 -38.6960 92 -38.6960 93 -40.3200 94 -40.3200 95 -38.3386 96 -38.3386 97 -38.3386 98 -38.3386 99 -38.7127 100 -38.7127 101 -38.7127 102 -38.7127 103 -38.2185 104 -38.2186 105 -38.2185 106 -38.2186 107 -38.9396 108 -38.9396 109 -38.9396 110 -38.9396 111 -38.7279 112 -38.7280 113 -38.7279 114 -38.7280 115 -39.1443 116 -39.1443 117 -39.1443 118 -39.1443 119 -38.6826 120 -38.6826 121 -38.6826 122 -38.6826 123 -38.4755 124 -38.4756 125 -38.4755 126 -38.4756 127 -38.9179 128 -38.9179 129 -39.0481 130 -39.0481 E-fermi : -0.1376 XC(G=0): -8.5311 alpha+bet : -7.6998 Fermi energy: -0.1375567754 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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-.231E-13 0.268E-10 0.188E-10 -.442E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30988 0.00000 4.04078 0.090595 -0.000000 0.025612 5.61663 0.00000 5.54349 -0.090595 -0.000000 -0.025612 3.08178 0.00000 8.94588 0.023457 -0.000000 -0.018521 15.84474 0.00000 0.63839 -0.023457 -0.000000 0.018521 22.88036 5.00596 8.13894 0.000817 -0.003773 -0.062331 15.74410 5.00596 1.52220 -0.000817 -0.003773 0.062331 5.89513 3.16165 1.48377 -0.000817 0.003773 0.062331 13.03138 3.16165 8.10051 0.000817 0.003773 -0.062331 9.46326 0.00000 4.79214 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.53877 4.08380 4.77292 0.000000 -0.000000 0.000000 14.38774 4.08380 4.81135 0.000000 -0.000000 0.000000 19.50864 4.06000 2.43159 -0.056595 -0.062479 0.007058 19.11581 4.06000 7.22954 0.056595 -0.062479 -0.007058 9.26684 4.10761 7.19111 0.056595 0.062479 -0.007058 9.65967 4.10761 2.39316 -0.056595 0.062479 0.007058 21.20694 5.40343 4.99636 0.194640 0.507935 0.023615 17.41751 5.40343 4.66477 -0.194640 0.507935 -0.023615 7.56854 2.76418 4.62634 -0.194640 -0.507935 -0.023615 11.35797 2.76418 4.95793 0.194640 -0.507935 0.023615 16.99791 2.73845 9.44910 -0.186423 -0.190702 0.028499 21.62655 2.73845 0.21203 0.186423 -0.190702 -0.028499 11.77758 5.42915 0.17360 0.186423 0.190702 -0.028499 7.14894 5.42915 9.41067 -0.186423 0.190702 0.028499 3.96569 0.00000 2.62131 -0.047609 -0.000000 0.014097 14.96082 0.00000 6.96296 0.047609 -0.000000 -0.014097 2.25755 0.00000 5.92596 -0.130184 -0.000000 -0.088493 16.66897 0.00000 3.65831 0.130184 -0.000000 0.088493 23.11401 6.37006 1.38623 -0.067844 0.049520 0.017595 15.51044 6.37006 8.27490 0.067844 0.049520 -0.017595 5.66147 1.79755 8.23647 0.067844 -0.049520 -0.017595 13.26504 1.79755 1.34780 -0.067844 -0.049520 0.017595 20.40470 3.79776 8.78534 0.020695 -0.174511 0.115629 18.21976 3.79776 0.87579 -0.020695 -0.174511 -0.115629 8.37078 4.36984 0.83736 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12.10355 0.00000 9.01115 -0.135271 -0.000000 0.081975 6.82297 0.00000 0.57313 0.135271 -0.000000 -0.081975 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6704767066 eV energy without entropy= -687.6704767066 energy(sigma->0) = -687.67047671 d Force = 0.2065983E-01[-0.475E-03, 0.418E-01] d Energy = 0.2091080E-01-0.251E-03 d Force = 0.2438133E+02[ 0.243E+02, 0.244E+02] d Ewald = 0.3271888E+02-0.834E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9483269E-01 (-0.2509089E+01) number of electron 560.0000059 magnetization augmentation part 35.2391287 magnetization free energy = -0.675821489062E+03 energy without entropy= -0.675821489062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3389410E-01 (-0.7742922E-01) number of electron 560.0000059 magnetization augmentation part 35.1826658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 1.1882 free energy = -0.675855383164E+03 energy without entropy= -0.675855383164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1341558E-01 (-0.3233096E-02) number of electron 560.0000059 magnetization augmentation part 35.1866822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 1.0405 2.0137 free energy = -0.675841967585E+03 energy without entropy= -0.675841967585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1879714E-02 (-0.1307552E-02) number of electron 560.0000059 magnetization augmentation part 35.1987700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5293 2.4359 1.0760 1.0760 free energy = -0.675840087872E+03 energy without entropy= -0.675840087872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2149793E-03 (-0.2139416E-03) number of electron 560.0000059 magnetization augmentation part 35.1987700 magnetization free energy = -0.675839872892E+03 energy without entropy= -0.675839872892E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3692 2 -35.3692 3 -35.0238 4 -35.0238 5 -35.0300 6 -35.0300 7 -35.0300 8 -35.0300 9 -39.4808 10 -39.3555 11 -39.0902 12 -39.0902 13 -38.8559 14 -38.8559 15 -38.8559 16 -38.8559 17 -94.9281 18 -94.9281 19 -94.9281 20 -94.9281 21 -94.6463 22 -94.6462 23 -94.6463 24 -94.6462 25 -93.8767 26 -93.8767 27 -93.6186 28 -93.6186 29 -93.3167 30 -93.3167 31 -93.3167 32 -93.3167 33 -74.2162 34 -74.2162 35 -74.2162 36 -74.2162 37 -74.3601 38 -74.3601 39 -74.3601 40 -74.3601 41 -74.4175 42 -74.4174 43 -74.4175 44 -74.4174 45 -74.6054 46 -74.6054 47 -74.6054 48 -74.6054 49 -74.3276 50 -74.3276 51 -74.3276 52 -74.3276 53 -74.3230 54 -74.3230 55 -74.3230 56 -74.3230 57 -74.5492 58 -74.5492 59 -74.5492 60 -74.5492 61 -74.0121 62 -74.0121 63 -74.0121 64 -74.0121 65 -76.5304 66 -76.5304 67 -75.9697 68 -75.9697 69 -75.1851 70 -75.1851 71 -75.1851 72 -75.1851 73 -74.8539 74 -74.8539 75 -74.8539 76 -74.8539 77 -75.1612 78 -75.1612 79 -75.1612 80 -75.1612 81 -75.2037 82 -75.2037 83 -75.2037 84 -75.2037 85 -75.5088 86 -75.5088 87 -39.7448 88 -39.7448 89 -40.6856 90 -40.6856 91 -38.5891 92 -38.5891 93 -40.4761 94 -40.4761 95 -38.3016 96 -38.3016 97 -38.3016 98 -38.3016 99 -38.8698 100 -38.8699 101 -38.8698 102 -38.8699 103 -38.1855 104 -38.1856 105 -38.1855 106 -38.1856 107 -38.9741 108 -38.9741 109 -38.9741 110 -38.9741 111 -38.8219 112 -38.8219 113 -38.8219 114 -38.8219 115 -39.2393 116 -39.2393 117 -39.2393 118 -39.2393 119 -38.6794 120 -38.6795 121 -38.6794 122 -38.6795 123 -38.5713 124 -38.5714 125 -38.5713 126 -38.5714 127 -38.9493 128 -38.9493 129 -39.1257 130 -39.1257 E-fermi : -0.2286 XC(G=0): -8.5211 alpha+bet : -7.6924 Fermi energy: -0.2285709301 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0899 2.00000 2 -28.0899 2.00000 3 -27.7642 2.00000 4 -27.7619 2.00000 5 -27.7611 2.00000 6 -27.7585 2.00000 7 -27.7544 2.00000 8 -27.7542 2.00000 9 -23.4408 2.00000 10 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----------------------------------------------------------------------------------- 13.30755 0.00000 4.04746 0.100279 -0.000000 0.019628 5.60978 0.00000 5.54574 -0.100279 -0.000000 -0.019628 3.08555 0.00000 8.94761 0.002942 -0.000000 -0.027853 15.83179 0.00000 0.64559 -0.002942 -0.000000 0.027853 22.86839 5.01365 8.14531 -0.018070 -0.014578 -0.046484 15.73338 5.01365 1.53262 0.018070 -0.014578 0.046484 5.89116 3.16624 1.49025 0.018070 0.014578 0.046484 13.02618 3.16624 8.10294 -0.018070 0.014578 -0.046484 9.45867 0.00000 4.79660 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.53756 4.08995 4.77541 0.000000 -0.000000 0.000000 14.37978 4.08995 4.81778 0.000000 -0.000000 0.000000 19.49439 4.06389 2.43920 -0.042252 -0.039390 0.022436 19.10739 4.06389 7.23873 0.042252 -0.039390 -0.022436 9.26517 4.11600 7.19636 0.042252 0.039390 -0.022436 9.65217 4.11600 2.39683 -0.042252 0.039390 0.022436 21.19938 5.42291 5.00591 -0.258784 -0.470351 0.078197 17.40239 5.42291 4.67202 0.258784 -0.470351 -0.078197 7.56017 2.75699 4.62965 0.258784 0.470351 -0.078197 11.35716 2.75699 4.96354 -0.258784 0.470351 0.078197 16.98502 2.73876 9.45720 0.197552 -0.022526 -0.175299 21.61676 2.73876 0.22073 -0.197552 -0.022526 0.175299 11.77454 5.44113 0.17836 -0.197552 0.022526 0.175299 7.14280 5.44113 9.41484 0.197552 0.022526 -0.175299 3.96166 0.00000 2.62436 -0.031907 -0.000000 0.015472 14.95567 0.00000 6.96884 0.031907 -0.000000 -0.015472 2.25231 0.00000 5.92357 -0.117110 -0.000000 -0.077788 16.66502 0.00000 3.66963 0.117110 -0.000000 0.077788 23.09565 6.38172 1.39723 -0.043069 0.043658 0.029256 15.50612 6.38172 8.28070 0.043069 0.043658 -0.029256 5.66390 1.79817 8.23833 0.043069 -0.043658 -0.029256 13.25343 1.79817 1.35486 -0.043069 -0.043658 0.029256 20.39752 3.79380 8.80170 -0.092144 0.108291 -0.162994 18.20426 3.79380 0.87623 0.092144 0.108291 0.162994 8.36204 4.38609 0.83386 0.092144 -0.108291 0.162994 10.55530 4.38609 8.75934 -0.092144 -0.108291 -0.162994 20.78015 4.40035 4.03211 -0.002509 0.100400 -0.029043 17.82162 4.40035 5.64582 0.002509 0.100400 0.029043 7.97940 3.77954 5.60346 0.002509 -0.100400 0.029043 10.93793 3.77954 3.98974 -0.002509 -0.100400 -0.029043 20.65343 5.11794 6.35158 -0.050638 0.041720 0.081489 17.94835 5.11794 3.32635 0.050638 0.041720 -0.081489 8.10613 3.06195 3.28399 0.050638 -0.041720 -0.081489 10.81121 3.06195 6.30921 -0.050638 -0.041720 0.081489 20.76739 6.77607 4.58322 -0.179448 0.479554 -0.138438 17.83438 6.77607 5.09471 0.179448 0.479554 0.138438 7.99216 1.40383 5.05234 0.179448 -0.479554 0.138438 10.92517 1.40383 4.54086 -0.179448 -0.479554 -0.138438 20.35649 1.41120 9.25747 -0.113790 -0.247955 -0.022663 18.24529 1.41120 0.42046 0.113790 -0.247955 0.022663 8.40307 6.76870 0.37809 0.113790 0.247955 0.022663 10.51427 6.76870 9.21510 -0.113790 0.247955 -0.022663 21.07631 3.00905 1.59305 -0.048835 -0.016745 0.146017 17.52546 3.00905 8.08488 0.048835 -0.016745 -0.146017 7.68324 5.17085 8.04251 0.048835 0.016745 -0.146017 11.23409 5.17085 1.55068 -0.048835 0.016745 0.146017 22.68189 5.45555 5.10169 0.467290 0.028212 0.018132 15.91988 5.45555 4.57624 -0.467290 0.028212 -0.018132 6.07766 2.72435 4.53387 -0.467290 -0.028212 -0.018132 12.83967 2.72435 5.05932 0.467290 -0.028212 0.018132 3.39701 2.71609 0.18485 0.490105 -0.052240 0.003381 15.52032 2.71609 9.40835 -0.490105 -0.052240 -0.003381 25.36254 5.46381 9.45072 -0.490105 0.052240 -0.003381 13.23923 5.46381 0.22721 0.490105 0.052240 0.003381 0.61222 0.00000 2.05164 0.274714 -0.000000 0.272312 18.30511 0.00000 7.54156 -0.274714 -0.000000 -0.272312 9.73988 0.00000 6.93648 0.508258 -0.000000 -0.483793 9.17745 0.00000 2.65672 -0.508258 -0.000000 0.483793 3.67372 2.81298 6.23259 0.311177 0.305746 0.086589 15.24362 2.81298 3.36061 -0.311177 0.305746 -0.086589 25.08583 5.36691 3.40298 -0.311177 -0.305746 -0.086589 13.51594 5.36691 6.27495 0.311177 -0.305746 0.086589 20.06326 5.81030 1.49258 0.257009 0.018563 0.042781 18.53851 5.81030 8.18535 -0.257009 0.018563 -0.042781 8.69629 2.36959 8.14298 -0.257009 -0.018563 -0.042781 10.22104 2.36959 1.45021 0.257009 -0.018563 0.042781 19.59464 2.23112 6.28762 0.056896 0.328051 0.029105 19.00713 2.23112 3.39031 -0.056896 0.328051 -0.029105 9.16491 5.94877 3.34794 -0.056896 -0.328051 -0.029105 9.75242 5.94877 6.24526 0.056896 -0.328051 0.029105 3.61109 3.05459 3.26654 0.148537 -0.185840 0.024438 15.30624 3.05459 6.32665 -0.148537 -0.185840 -0.024438 25.14846 5.12530 6.36902 -0.148537 0.185840 -0.024438 13.45331 5.12530 3.30891 0.148537 0.185840 0.024438 12.05452 0.00000 8.03648 0.228479 -0.000000 0.015023 6.86281 0.00000 1.55672 -0.228479 -0.000000 -0.015023 1.57063 0.00000 2.28149 0.213904 -0.000000 -0.153826 17.34670 0.00000 7.31170 -0.213904 -0.000000 0.153826 0.14578 0.00000 2.90215 -0.191780 -0.000000 0.220986 18.77155 0.00000 6.69104 0.191780 -0.000000 -0.220986 10.71191 0.00000 7.25008 -0.244905 -0.000000 0.245036 8.20542 0.00000 2.34312 0.244905 -0.000000 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-0.033822 -0.022768 0.031487 18.14507 1.76198 3.40526 0.033822 -0.022768 -0.031487 8.30285 6.41791 3.36289 0.033822 0.022768 -0.031487 10.61448 6.41791 6.23030 -0.033822 0.022768 0.031487 18.97374 1.62953 6.73400 -0.034121 0.178504 0.321694 19.62803 1.62953 2.94393 0.034121 0.178504 -0.321694 9.78581 6.55037 2.90156 0.034121 -0.178504 -0.321694 9.13152 6.55037 6.69163 -0.034121 -0.178504 0.321694 3.68002 2.07656 3.12606 0.055571 0.100387 0.081349 15.23731 2.07656 6.46713 -0.055571 0.100387 -0.081349 25.07953 6.10333 6.50950 -0.055571 -0.100387 -0.081349 13.52224 6.10333 3.16843 0.055571 -0.100387 0.081349 22.47323 3.31406 2.88378 -0.228655 0.063849 -0.119484 16.12854 3.31406 6.79415 0.228655 0.063849 0.119484 6.28632 4.86583 6.75179 0.228655 -0.063849 0.119484 12.63101 4.86583 2.84141 -0.228655 -0.063849 -0.119484 12.99420 0.00000 7.72745 0.106207 -0.000000 -0.267396 5.92313 0.00000 1.86574 -0.106207 -0.000000 0.267396 12.10167 0.00000 9.01422 -0.160940 -0.000000 0.193789 6.81566 0.00000 0.57897 0.160940 -0.000000 -0.193789 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7736399547 eV energy without entropy= -687.7736399547 energy(sigma->0) = -687.77363995 d Force = 0.9632644E-01[-0.538E-01, 0.246E+00] d Energy = 0.1031632E+00-0.684E-02 d Force =-0.8144836E+02[-0.825E+02,-0.804E+02] d Ewald =-0.9039339E+02 0.895E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.103163 1 .order -0.102758 -0.249863 0.044346 (g-gl).g = 0.388E+00 g.g = 0.410E+00 gl.gl = 0.122E+01 g(Force) = 0.404E+00 g(Stress)= 0.559E-02 ortho = 0.501E-02 gamma = 0.31813 trial = 0.60774 opt step = 0.51613 (harmonic = 0.51613) maximal distance =0.02005809 next E = -687.776577 (d E = -0.10610) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1046358E-02 (-0.5680361E-01) number of electron 560.0000059 magnetization augmentation part 35.1692208 magnetization free energy = -0.675841134230E+03 energy without entropy= -0.675841134230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6236517E-03 (-0.1791865E-02) number of electron 560.0000059 magnetization augmentation part 35.1788567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 1.1184 free energy = -0.675841757882E+03 energy without entropy= -0.675841757882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3109482E-03 (-0.6670912E-04) number of electron 560.0000059 magnetization augmentation part 35.1788567 magnetization free energy = -0.675841446934E+03 energy without entropy= -0.675841446934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3689 2 -35.3689 3 -35.0217 4 -35.0217 5 -35.0283 6 -35.0283 7 -35.0283 8 -35.0283 9 -39.4691 10 -39.3445 11 -39.0848 12 -39.0848 13 -38.8511 14 -38.8511 15 -38.8511 16 -38.8511 17 -94.9341 18 -94.9341 19 -94.9341 20 -94.9341 21 -94.6506 22 -94.6506 23 -94.6506 24 -94.6506 25 -93.8735 26 -93.8735 27 -93.6239 28 -93.6239 29 -93.3126 30 -93.3126 31 -93.3126 32 -93.3126 33 -74.2241 34 -74.2241 35 -74.2241 36 -74.2241 37 -74.3836 38 -74.3836 39 -74.3836 40 -74.3836 41 -74.4305 42 -74.4305 43 -74.4305 44 -74.4305 45 -74.5864 46 -74.5864 47 -74.5864 48 -74.5864 49 -74.3261 50 -74.3261 51 -74.3261 52 -74.3261 53 -74.3325 54 -74.3325 55 -74.3325 56 -74.3325 57 -74.5393 58 -74.5393 59 -74.5393 60 -74.5393 61 -74.0064 62 -74.0064 63 -74.0064 64 -74.0064 65 -76.5325 66 -76.5325 67 -75.9747 68 -75.9747 69 -75.1808 70 -75.1808 71 -75.1808 72 -75.1808 73 -74.8531 74 -74.8531 75 -74.8531 76 -74.8531 77 -75.1549 78 -75.1549 79 -75.1549 80 -75.1549 81 -75.2000 82 -75.2000 83 -75.2000 84 -75.2000 85 -75.5019 86 -75.5019 87 -39.7438 88 -39.7438 89 -40.6802 90 -40.6802 91 -38.6072 92 -38.6072 93 -40.4494 94 -40.4494 95 -38.3104 96 -38.3104 97 -38.3104 98 -38.3104 99 -38.8475 100 -38.8475 101 -38.8475 102 -38.8475 103 -38.1875 104 -38.1876 105 -38.1875 106 -38.1876 107 -38.9661 108 -38.9661 109 -38.9661 110 -38.9661 111 -38.8009 112 -38.8010 113 -38.8009 114 -38.8010 115 -39.2181 116 -39.2180 117 -39.2181 118 -39.2180 119 -38.6830 120 -38.6830 121 -38.6830 122 -38.6830 123 -38.5555 124 -38.5556 125 -38.5555 126 -38.5556 127 -38.9495 128 -38.9495 129 -39.1199 130 -39.1199 E-fermi : -0.1179 XC(G=0): -8.5225 alpha+bet : -7.6935 Fermi energy: -0.1179065037 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0895 2.00000 2 -28.0895 2.00000 3 -27.7622 2.00000 4 -27.7597 2.00000 5 -27.7593 2.00000 6 -27.7565 2.00000 7 -27.7526 2.00000 8 -27.7523 2.00000 9 -23.4276 2.00000 10 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5.41997 4.67093 0.199011 -0.332250 -0.068928 7.56143 2.75807 4.62915 0.199011 0.332250 -0.068928 11.35728 2.75807 4.96270 -0.199011 0.332250 0.068928 16.98696 2.73872 9.45598 0.147469 -0.047469 -0.146155 21.61823 2.73872 0.21942 -0.147469 -0.047469 0.146155 11.77499 5.43933 0.17764 -0.147469 0.047469 0.146155 7.14372 5.43933 9.41421 0.147469 0.047469 -0.146155 3.96227 0.00000 2.62390 -0.031009 -0.000000 0.015794 14.95645 0.00000 6.96795 0.031009 -0.000000 -0.015794 2.25310 0.00000 5.92393 -0.115834 -0.000000 -0.078785 16.66562 0.00000 3.66792 0.115834 -0.000000 0.078785 23.09842 6.37996 1.39557 -0.043523 0.044963 0.027490 15.50677 6.37996 8.27982 0.043523 0.044963 -0.027490 5.66353 1.79808 8.23805 0.043523 -0.044963 -0.027490 13.25518 1.79808 1.35380 -0.043523 -0.044963 0.027490 20.39860 3.79440 8.79924 -0.076683 0.071982 -0.126386 18.20659 3.79440 0.87616 0.076683 0.071982 0.126386 8.36336 4.38364 0.83439 0.076683 -0.071982 0.126386 10.55536 4.38364 8.75746 -0.076683 -0.071982 -0.126386 20.78171 4.39845 4.03018 -0.006189 0.089986 -0.028069 17.82348 4.39845 5.64522 0.006189 0.089986 0.028069 7.98025 3.77959 5.60345 0.006189 -0.089986 0.028069 10.93847 3.77959 3.98840 -0.006189 -0.089986 -0.028069 20.65542 5.11643 6.35067 -0.057593 0.033235 0.070722 17.94977 5.11643 3.32473 0.057593 0.033235 -0.070722 8.10653 3.06161 3.28295 0.057593 -0.033235 -0.070722 10.81218 3.06161 6.30890 -0.057593 -0.033235 0.070722 20.76907 6.77611 4.58135 -0.146029 0.358055 -0.107539 17.83612 6.77611 5.09405 0.146029 0.358055 0.107539 7.99289 1.40193 5.05227 0.146029 -0.358055 0.107539 10.92583 1.40193 4.53958 -0.146029 -0.358055 -0.107539 20.35771 1.40956 9.25525 -0.091716 -0.179138 -0.001587 18.24748 1.40956 0.42015 0.091716 -0.179138 0.001587 8.40424 6.76848 0.37838 0.091716 0.179138 0.001587 10.51448 6.76848 9.21347 -0.091716 0.179138 -0.001587 21.07806 3.00884 1.59219 -0.042516 -0.020086 0.122617 17.52713 3.00884 8.08321 0.042516 -0.020086 -0.122617 7.68389 5.16921 8.04144 0.042516 0.020086 -0.122617 11.23483 5.16921 1.55041 -0.042516 0.020086 0.122617 22.68482 5.45413 5.10043 0.385813 0.019748 0.009216 15.92037 5.45413 4.57496 -0.385813 0.019748 -0.009216 6.07714 2.72391 4.53319 -0.385813 -0.019748 -0.009216 12.84158 2.72391 5.05866 0.385813 -0.019748 0.009216 3.39823 2.71581 0.18478 0.407491 -0.049322 -0.001430 15.52049 2.71581 9.40707 -0.407491 -0.049322 0.001430 25.36372 5.46223 9.44885 -0.407491 0.049322 0.001430 13.24147 5.46223 0.22655 0.407491 0.049322 -0.001430 0.61171 0.00000 2.05101 0.261432 -0.000000 0.284016 18.30701 0.00000 7.54084 -0.261432 -0.000000 -0.284016 9.74037 0.00000 6.93470 0.406480 -0.000000 -0.388499 9.17834 0.00000 2.65715 -0.406480 -0.000000 0.388499 3.67442 2.81278 6.23263 0.240457 0.251392 0.047749 15.24429 2.81278 3.35922 -0.240457 0.251392 -0.047749 25.08753 5.36526 3.40100 -0.240457 -0.251392 -0.047749 13.51766 5.36526 6.27440 0.240457 -0.251392 0.047749 20.06542 5.80987 1.49051 0.227784 0.029037 0.060254 18.53977 5.80987 8.18489 -0.227784 0.029037 -0.060254 8.69653 2.36817 8.14311 -0.227784 -0.029037 -0.060254 10.22219 2.36817 1.44874 0.227784 -0.029037 0.060254 19.59563 2.22981 6.28491 0.068347 0.270095 0.062750 19.00956 2.22981 3.39049 -0.068347 0.270095 -0.062750 9.16632 5.94824 3.34871 -0.068347 -0.270095 -0.062750 9.75239 5.94824 6.24314 0.068347 -0.270095 0.062750 3.61170 3.05331 3.26677 0.100473 -0.150266 0.000393 15.30702 3.05331 6.32508 -0.100473 -0.150266 -0.000393 25.15026 5.12473 6.36685 -0.100473 0.150266 -0.000393 13.45493 5.12473 3.30854 0.100473 0.150266 0.000393 12.05525 0.00000 8.03566 0.222549 -0.000000 0.033697 6.86346 0.00000 1.55619 -0.222549 -0.000000 -0.033697 1.57026 0.00000 2.28020 0.210522 -0.000000 -0.145491 17.34845 0.00000 7.31166 -0.210522 -0.000000 0.145491 0.14404 0.00000 2.90141 -0.172723 -0.000000 0.202338 18.77467 0.00000 6.69044 0.172723 -0.000000 -0.202338 10.71132 0.00000 7.24687 -0.208849 -0.000000 0.260379 8.20740 0.00000 2.34498 0.208849 -0.000000 -0.260379 9.19418 0.00000 7.73200 -0.157092 -0.000000 0.220578 9.72454 0.00000 1.85985 0.157092 -0.000000 -0.220578 4.33445 2.48210 6.91870 -0.158796 -0.012992 -0.128902 14.58427 2.48210 2.67315 0.158796 -0.012992 0.128902 24.42751 5.69594 2.71492 0.158796 0.012992 0.128902 14.17769 5.69594 6.96048 -0.158796 0.012992 -0.128902 3.09296 2.05212 6.01144 0.047290 -0.132731 0.002242 15.82576 2.05212 3.58041 -0.047290 -0.132731 -0.002242 25.66900 6.12592 3.62219 -0.047290 0.132731 -0.002242 12.93619 6.12592 6.05321 0.047290 0.132731 0.002242 21.03770 6.00758 1.45056 0.050147 -0.193768 -0.031548 17.56749 6.00758 8.22484 -0.050147 -0.193768 0.031548 7.72425 2.17046 8.18307 -0.050147 0.193768 0.031548 11.19446 2.17046 1.40878 0.050147 0.193768 -0.031548 19.67989 6.53490 2.01068 -0.193337 -0.134390 0.421365 18.92530 6.53490 7.66472 0.193337 -0.134390 -0.421365 9.08206 1.64314 7.62295 0.193337 0.134390 -0.421365 9.83666 1.64314 1.96890 -0.193337 0.134390 0.421365 20.45925 1.76106 6.27132 -0.076910 0.001929 0.031520 18.14594 1.76106 3.40407 0.076910 0.001929 -0.031520 8.30270 6.41698 3.36230 0.076910 -0.001929 -0.031520 10.61602 6.41698 6.22955 -0.076910 -0.001929 0.031520 18.97500 1.62560 6.73097 0.001630 0.228213 0.298260 19.63019 1.62560 2.94443 -0.001630 0.228213 -0.298260 9.78695 6.55244 2.90266 -0.001630 -0.228213 -0.298260 9.13176 6.55244 6.68919 0.001630 -0.228213 0.298260 3.68032 2.07585 3.12556 0.055230 0.082944 0.077971 15.23839 2.07585 6.46629 -0.055230 0.082944 -0.077971 25.08163 6.10220 6.50807 -0.055230 -0.082944 -0.077971 13.52356 6.10220 3.16733 0.055230 -0.082944 0.077971 22.47518 3.31428 2.88232 -0.182507 0.043986 -0.095061 16.13001 3.31428 6.79307 0.182507 0.043986 0.095061 6.28678 4.86376 6.75130 0.182507 -0.043986 0.095061 12.63194 4.86376 2.84055 -0.182507 -0.043986 -0.095061 12.99467 0.00000 7.72661 0.114849 -0.000000 -0.265485 5.92404 0.00000 1.86524 -0.114849 -0.000000 0.265485 12.10196 0.00000 9.01376 -0.157240 -0.000000 0.176881 6.81676 0.00000 0.57809 0.157240 -0.000000 -0.176881 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7768730178 eV energy without entropy= -687.7768730178 energy(sigma->0) = -687.77687302 d Force = 0.4811572E-02[ 0.152E-02, 0.810E-02] d Energy = 0.3233063E-02 0.158E-02 d Force = 0.1239742E+02[ 0.124E+02, 0.124E+02] d Ewald = 0.1375189E+02-0.135E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1518435E+00 (-0.1022015E+01) number of electron 560.0000058 magnetization augmentation part 35.2492601 magnetization free energy = -0.675993601368E+03 energy without entropy= -0.675993601368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2172816E-02 (-0.2568643E-01) number of electron 560.0000058 magnetization augmentation part 35.1775716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0851 1.0851 free energy = -0.675995774183E+03 energy without entropy= -0.675995774183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3836405E-02 (-0.1064003E-02) number of electron 560.0000058 magnetization augmentation part 35.1633565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 1.0665 1.5456 free energy = -0.675991937778E+03 energy without entropy= -0.675991937778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.6711691E-03 (-0.2937497E-03) number of electron 560.0000058 magnetization augmentation part 35.1633565 magnetization free energy = -0.675991266609E+03 energy without entropy= -0.675991266609E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3849 2 -35.3849 3 -35.0433 4 -35.0433 5 -35.0441 6 -35.0441 7 -35.0441 8 -35.0441 9 -39.4680 10 -39.3963 11 -39.1053 12 -39.1053 13 -38.8850 14 -38.8850 15 -38.8850 16 -38.8850 17 -94.9464 18 -94.9464 19 -94.9464 20 -94.9464 21 -94.6678 22 -94.6678 23 -94.6678 24 -94.6678 25 -93.8798 26 -93.8798 27 -93.6325 28 -93.6325 29 -93.3151 30 -93.3151 31 -93.3151 32 -93.3151 33 -74.2332 34 -74.2332 35 -74.2332 36 -74.2332 37 -74.4059 38 -74.4059 39 -74.4059 40 -74.4059 41 -74.4575 42 -74.4575 43 -74.4575 44 -74.4575 45 -74.5857 46 -74.5857 47 -74.5857 48 -74.5857 49 -74.3623 50 -74.3624 51 -74.3623 52 -74.3624 53 -74.3628 54 -74.3628 55 -74.3628 56 -74.3628 57 -74.5397 58 -74.5397 59 -74.5397 60 -74.5397 61 -74.0044 62 -74.0044 63 -74.0044 64 -74.0044 65 -76.5284 66 -76.5284 67 -75.9538 68 -75.9538 69 -75.2073 70 -75.2073 71 -75.2073 72 -75.2073 73 -74.8609 74 -74.8609 75 -74.8609 76 -74.8609 77 -75.1928 78 -75.1928 79 -75.1928 80 -75.1928 81 -75.2185 82 -75.2185 83 -75.2185 84 -75.2185 85 -75.5086 86 -75.5086 87 -39.7646 88 -39.7646 89 -40.6529 90 -40.6529 91 -38.5893 92 -38.5893 93 -40.3685 94 -40.3685 95 -38.3350 96 -38.3350 97 -38.3350 98 -38.3350 99 -38.8661 100 -38.8662 101 -38.8661 102 -38.8662 103 -38.2058 104 -38.2059 105 -38.2058 106 -38.2059 107 -38.9320 108 -38.9320 109 -38.9320 110 -38.9320 111 -38.8790 112 -38.8791 113 -38.8790 114 -38.8791 115 -39.2530 116 -39.2530 117 -39.2530 118 -39.2530 119 -38.7095 120 -38.7095 121 -38.7095 122 -38.7095 123 -38.5656 124 -38.5657 125 -38.5656 126 -38.5657 127 -38.9423 128 -38.9423 129 -39.1154 130 -39.1154 E-fermi : -0.1381 XC(G=0): -8.5128 alpha+bet : -7.6775 Fermi energy: -0.1381200801 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1057 2.00000 2 -28.1057 2.00000 3 -27.7821 2.00000 4 -27.7811 2.00000 5 -27.7754 2.00000 6 -27.7743 2.00000 7 -27.7688 2.00000 8 -27.7687 2.00000 9 -23.4327 2.00000 10 -23.4228 2.00000 11 -23.3711 2.00000 12 -23.3681 2.00000 13 -23.1561 2.00000 14 -23.1488 2.00000 15 -23.0987 2.00000 16 -23.0931 2.00000 17 -21.3206 2.00000 18 -21.3098 2.00000 19 -20.8176 2.00000 20 -20.8043 2.00000 21 -20.0558 2.00000 22 -20.0537 2.00000 23 -20.0206 2.00000 24 -19.9756 2.00000 25 -19.9685 2.00000 26 -19.9577 2.00000 27 -19.9555 2.00000 28 -19.9159 2.00000 29 -19.8740 2.00000 30 -19.8725 2.00000 31 -19.8029 2.00000 32 -19.8023 2.00000 33 -19.7515 2.00000 34 -19.7476 2.00000 35 -19.6783 2.00000 36 -19.6228 2.00000 37 -19.5927 2.00000 38 -19.5368 2.00000 39 -19.2734 2.00000 40 -19.2156 2.00000 41 -19.1936 2.00000 42 -19.1695 2.00000 43 -19.1567 2.00000 44 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-6.1544 2.00000 145 -6.0092 2.00000 146 -5.9864 2.00000 147 -5.9542 2.00000 148 -5.9442 2.00000 149 -5.9436 2.00000 150 -5.8337 2.00000 151 -5.7765 2.00000 152 -5.7165 2.00000 153 -5.4244 2.00000 154 -5.3975 2.00000 155 -5.1122 2.00000 156 -5.0238 2.00000 157 -5.0197 2.00000 158 -4.8178 2.00000 159 -4.8039 2.00000 160 -4.7504 2.00000 161 -4.7251 2.00000 162 -4.6055 2.00000 163 -4.5798 2.00000 164 -4.5569 2.00000 165 -4.4205 2.00000 166 -4.4189 2.00000 167 -4.3790 2.00000 168 -4.2377 2.00000 169 -4.2015 2.00000 170 -4.0897 2.00000 171 -3.7567 2.00000 172 -3.7565 2.00000 173 -3.6468 2.00000 174 -3.6431 2.00000 175 -3.6094 2.00000 176 -3.5345 2.00000 177 -3.4862 2.00000 178 -3.4403 2.00000 179 -3.3972 2.00000 180 -3.3790 2.00000 181 -3.3203 2.00000 182 -3.3201 2.00000 183 -3.3017 2.00000 184 -3.2593 2.00000 185 -3.2263 2.00000 186 -3.1875 2.00000 187 -3.1856 2.00000 188 -3.1823 2.00000 189 -3.1372 2.00000 190 -3.1112 2.00000 191 -3.0385 2.00000 192 -3.0374 2.00000 193 -3.0323 2.00000 194 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15.24393 2.82016 3.36190 -0.203430 0.202294 -0.045681 25.08750 5.37260 3.40438 -0.203430 -0.202294 -0.045681 13.51968 5.37260 6.27614 0.203430 -0.202294 0.045681 20.06917 5.81736 1.49646 0.087244 0.071685 0.104881 18.53801 5.81736 8.18407 -0.087244 0.071685 -0.104881 8.69444 2.37540 8.14158 -0.087244 -0.071685 -0.104881 10.22560 2.37540 1.45398 0.087244 -0.071685 0.104881 19.60038 2.24127 6.29426 -0.057417 0.363837 0.004811 19.00680 2.24127 3.38627 0.057417 0.363837 -0.004811 9.16323 5.95149 3.34379 0.057417 -0.363837 -0.004811 9.75681 5.95149 6.25178 -0.057417 -0.363837 0.004811 3.61200 3.05870 3.26584 0.065234 -0.091540 0.009101 15.30803 3.05870 6.32972 -0.065234 -0.091540 -0.009101 25.15160 5.13406 6.37220 -0.065234 0.091540 -0.009101 13.45558 5.13406 3.30833 0.065234 0.091540 0.009101 12.05989 0.00000 8.03873 0.221892 0.000000 0.053919 6.86014 0.00000 1.55683 -0.221892 0.000000 -0.053919 1.57534 0.00000 2.28302 0.278358 0.000000 -0.100245 17.34469 0.00000 7.31254 -0.278358 0.000000 0.100245 0.14763 0.00000 2.90793 -0.128493 0.000000 0.178715 18.77241 0.00000 6.68763 0.128493 0.000000 -0.178715 10.71377 0.00000 7.26287 -0.161148 0.000000 0.189440 8.20626 0.00000 2.33270 0.161148 0.000000 -0.189440 9.19371 0.00000 7.73153 -0.076740 0.000000 0.048041 9.72632 0.00000 1.86403 0.076740 0.000000 -0.048041 4.33419 2.48737 6.91969 -0.128017 0.000618 -0.112415 14.58584 2.48737 2.67587 0.128017 0.000618 0.112415 24.42942 5.70538 2.71836 0.128017 -0.000618 0.112415 14.17777 5.70538 6.96217 -0.128017 -0.000618 -0.112415 3.09806 2.05648 6.01213 0.038982 -0.106962 -0.006706 15.82198 2.05648 3.58343 -0.038982 -0.106962 0.006706 25.66555 6.13628 3.62591 -0.038982 0.106962 0.006706 12.94163 6.13628 6.05461 0.038982 0.106962 -0.006706 21.03992 6.01588 1.45374 0.090097 -0.167293 -0.019211 17.56726 6.01588 8.22679 -0.090097 -0.167293 0.019211 7.72369 2.17688 8.18431 -0.090097 0.167293 0.019211 11.19635 2.17688 1.41125 0.090097 0.167293 -0.019211 19.68063 6.53484 2.02888 -0.126977 -0.167165 0.350657 18.92655 6.53484 7.65164 0.126977 -0.167165 -0.350657 9.08298 1.65792 7.60916 0.126977 0.167165 -0.350657 9.83706 1.65792 1.98640 -0.126977 0.167165 0.350657 20.45605 1.76627 6.27475 0.080396 -0.069867 0.028361 18.15113 1.76627 3.40577 -0.080396 -0.069867 -0.028361 8.30756 6.42649 3.36329 -0.080396 0.069867 -0.028361 10.61248 6.42649 6.23227 0.080396 0.069867 0.028361 18.97730 1.64594 6.74546 -0.053184 0.124540 0.318531 19.62988 1.64594 2.93507 0.053184 0.124540 -0.318531 9.78630 6.54682 2.89258 0.053184 -0.124540 -0.318531 9.13373 6.54682 6.70298 -0.053184 -0.124540 0.318531 3.68113 2.08185 3.12867 0.056893 0.039804 0.068737 15.23890 2.08185 6.46689 -0.056893 0.039804 -0.068737 25.08248 6.11091 6.50937 -0.056893 -0.039804 -0.068737 13.52471 6.11091 3.17115 0.056893 -0.039804 0.068737 22.47405 3.31719 2.88326 -0.144536 0.035693 -0.076848 16.13313 3.31719 6.79726 0.144536 0.035693 0.076848 6.28956 4.87557 6.75478 0.144536 -0.035693 0.076848 12.63048 4.87557 2.84078 -0.144536 -0.035693 -0.076848 12.99906 0.00000 7.72480 0.070296 0.000000 -0.212073 5.92097 0.00000 1.87076 -0.070296 0.000000 0.212073 12.10217 0.00000 9.01788 -0.115788 0.000000 0.124067 6.81787 0.00000 0.57768 0.115788 0.000000 -0.124067 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9050831877 eV energy without entropy= -687.9050831877 energy(sigma->0) = -687.90508319 d Force = 0.1131464E+00[ 0.964E-01, 0.130E+00] d Energy = 0.1282102E+00-0.151E-01 d Force =-0.1883215E+02[-0.189E+02,-0.188E+02] d Ewald =-0.3469361E+02 0.159E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.128210 1 .order -0.127296 -0.143715 -0.110877 (g-gl).g = 0.440E+00 g.g = 0.440E+00 gl.gl = 0.410E+00 g(Force) = 0.412E+00 g(Stress)= 0.278E-01 ortho =-0.332E-02 gamma = 1.07504 trial = 0.32934 opt step = 1.31734 (harmonic = 1.44135) maximal distance =0.06953979 next E = -688.091359 (d E = -0.31449) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2751566E+00 (-0.9177952E+01) number of electron 560.0000028 magnetization augmentation part 35.3986230 magnetization free energy = -0.676267094345E+03 energy without entropy= -0.676267094345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2551065E-01 (-0.2262527E+00) number of electron 560.0000028 magnetization augmentation part 35.1858067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 1.0952 free energy = -0.676292604999E+03 energy without entropy= -0.676292604999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3498681E-01 (-0.1015260E-01) number of electron 560.0000028 magnetization augmentation part 35.1357155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 1.0649 1.5079 free energy = -0.676257618185E+03 energy without entropy= -0.676257618185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5500652E-02 (-0.2527601E-02) number of electron 560.0000028 magnetization augmentation part 35.1738060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 2.0106 1.0537 1.0537 free energy = -0.676252117532E+03 energy without entropy= -0.676252117532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.3466083E-03 (-0.4002834E-03) number of electron 560.0000028 magnetization augmentation part 35.1738060 magnetization free energy = -0.676251770924E+03 energy without entropy= -0.676251770924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1042 4 -35.1042 5 -35.0809 6 -35.0809 7 -35.0809 8 -35.0809 9 -39.4653 10 -39.5736 11 -39.1666 12 -39.1666 13 -38.9808 14 -38.9808 15 -38.9808 16 -38.9808 17 -94.9751 18 -94.9751 19 -94.9751 20 -94.9751 21 -94.7174 22 -94.7174 23 -94.7174 24 -94.7174 25 -93.8978 26 -93.8978 27 -93.6690 28 -93.6690 29 -93.3210 30 -93.3210 31 -93.3210 32 -93.3210 33 -74.2293 34 -74.2293 35 -74.2293 36 -74.2293 37 -74.4448 38 -74.4448 39 -74.4448 40 -74.4448 41 -74.5356 42 -74.5356 43 -74.5356 44 -74.5356 45 -74.5693 46 -74.5693 47 -74.5693 48 -74.5693 49 -74.4637 50 -74.4637 51 -74.4637 52 -74.4637 53 -74.4631 54 -74.4631 55 -74.4631 56 -74.4631 57 -74.5400 58 -74.5400 59 -74.5400 60 -74.5400 61 -74.0086 62 -74.0086 63 -74.0086 64 -74.0086 65 -76.4975 66 -76.4975 67 -75.8748 68 -75.8748 69 -75.2821 70 -75.2821 71 -75.2821 72 -75.2821 73 -74.8652 74 -74.8652 75 -74.8652 76 -74.8652 77 -75.3255 78 -75.3254 79 -75.3255 80 -75.3254 81 -75.2622 82 -75.2622 83 -75.2622 84 -75.2622 85 -75.5069 86 -75.5069 87 -39.8074 88 -39.8074 89 -40.5601 90 -40.5601 91 -38.4975 92 -38.4975 93 -40.0993 94 -40.0993 95 -38.4105 96 -38.4105 97 -38.4105 98 -38.4105 99 -38.9248 100 -38.9247 101 -38.9248 102 -38.9247 103 -38.2455 104 -38.2457 105 -38.2455 106 -38.2457 107 -38.8192 108 -38.8192 109 -38.8192 110 -38.8192 111 -39.1202 112 -39.1201 113 -39.1202 114 -39.1201 115 -39.3792 116 -39.3793 117 -39.3792 118 -39.3793 119 -38.7990 120 -38.7991 121 -38.7990 122 -38.7991 123 -38.5810 124 -38.5811 125 -38.5810 126 -38.5811 127 -38.9034 128 -38.9034 129 -39.0893 130 -39.0893 E-fermi : -0.1673 XC(G=0): -8.4835 alpha+bet : -7.6299 Fermi energy: -0.1672638638 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1449 2.00000 2 -28.1449 2.00000 3 -27.8413 2.00000 4 -27.8411 2.00000 5 -27.8121 2.00000 6 -27.8119 2.00000 7 -27.8059 2.00000 8 -27.8059 2.00000 9 -23.4425 2.00000 10 -23.4333 2.00000 11 -23.3793 2.00000 12 -23.3766 2.00000 13 -23.2151 2.00000 14 -23.2076 2.00000 15 -23.1565 2.00000 16 -23.1509 2.00000 17 -21.2735 2.00000 18 -21.2635 2.00000 19 -20.6870 2.00000 20 -20.6741 2.00000 21 -20.2075 2.00000 22 -20.1586 2.00000 23 -20.1537 2.00000 24 -20.1059 2.00000 25 -20.0218 2.00000 26 -20.0185 2.00000 27 -19.9941 2.00000 28 -19.9929 2.00000 29 -19.9234 2.00000 30 -19.9210 2.00000 31 -19.8836 2.00000 32 -19.8824 2.00000 33 -19.8202 2.00000 34 -19.8173 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2.00000 135 -6.6391 2.00000 136 -6.5217 2.00000 137 -6.4522 2.00000 138 -6.4445 2.00000 139 -6.3678 2.00000 140 -6.3269 2.00000 141 -6.2952 2.00000 142 -6.2696 2.00000 143 -6.1954 2.00000 144 -6.1933 2.00000 145 -6.0318 2.00000 146 -6.0043 2.00000 147 -5.9770 2.00000 148 -5.9386 2.00000 149 -5.8898 2.00000 150 -5.8234 2.00000 151 -5.7805 2.00000 152 -5.7758 2.00000 153 -5.4815 2.00000 154 -5.4516 2.00000 155 -5.1558 2.00000 156 -5.1059 2.00000 157 -5.0819 2.00000 158 -4.8989 2.00000 159 -4.8740 2.00000 160 -4.8417 2.00000 161 -4.8407 2.00000 162 -4.6504 2.00000 163 -4.6145 2.00000 164 -4.5768 2.00000 165 -4.5516 2.00000 166 -4.4102 2.00000 167 -4.3398 2.00000 168 -4.2133 2.00000 169 -4.1629 2.00000 170 -4.0421 2.00000 171 -3.7887 2.00000 172 -3.7725 2.00000 173 -3.6665 2.00000 174 -3.6602 2.00000 175 -3.6227 2.00000 176 -3.5544 2.00000 177 -3.5151 2.00000 178 -3.5075 2.00000 179 -3.4461 2.00000 180 -3.4350 2.00000 181 -3.3416 2.00000 182 -3.3379 2.00000 183 -3.3057 2.00000 184 -3.3053 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2.00000 235 -1.6706 2.00000 236 -1.6447 2.00000 237 -1.6163 2.00000 238 -1.5712 2.00000 239 -1.5570 2.00000 240 -1.5421 2.00000 241 -1.4943 2.00000 242 -1.4588 2.00000 243 -1.3931 2.00000 244 -1.3917 2.00000 245 -1.3033 2.00000 246 -1.2642 2.00000 247 -1.2510 2.00000 248 -1.2448 2.00000 249 -1.1610 2.00000 250 -1.1569 2.00000 251 -1.1303 2.00000 252 -1.1158 2.00000 253 -1.1121 2.00000 254 -1.0793 2.00000 255 -1.0636 2.00000 256 -1.0357 2.00000 257 -1.0328 2.00000 258 -1.0205 2.00000 259 -0.9851 2.00000 260 -0.9468 2.00000 261 -0.9403 2.00000 262 -0.9359 2.00000 263 -0.9306 2.00000 264 -0.9065 2.00000 265 -0.8826 2.00000 266 -0.8254 2.00000 267 -0.8252 2.00000 268 -0.8081 2.00000 269 -0.7991 2.00000 270 -0.7770 2.00000 271 -0.7686 2.00000 272 -0.7187 2.00000 273 -0.7153 2.00000 274 -0.7037 2.00000 275 -0.6244 2.00000 276 -0.6072 2.00000 277 -0.6066 2.00000 278 -0.5579 2.00000 279 -0.5362 2.00000 280 -0.5186 2.00000 281 4.1080 0.00000 282 4.7874 0.00000 283 5.4073 0.00000 284 5.7114 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3.32587 6.80984 0.036751 0.013887 0.026289 6.29790 4.91104 6.76524 0.036751 -0.013887 0.026289 12.62609 4.91104 2.84146 -0.036751 -0.013887 -0.026289 13.01223 -0.00000 7.71937 -0.055031 0.000000 -0.054310 5.91176 -0.00000 1.88732 0.055031 0.000000 0.054310 12.10280 -0.00000 9.03025 0.011475 0.000000 -0.027450 6.82120 -0.00000 0.57644 -0.011475 0.000000 0.027450 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0983859780 eV energy without entropy= -688.0983859780 energy(sigma->0) = -688.09838598 d Force = 0.1514506E+00[ 0.135E-01, 0.289E+00] d Energy = 0.1933028E+00-0.419E-01 d Force =-0.5722952E+02[-0.576E+02,-0.569E+02] d Ewald =-0.1046067E+03 0.474E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1256709E+00 (-0.9649642E+00) number of electron 560.0000034 magnetization augmentation part 35.2141286 magnetization free energy = -0.676377788385E+03 energy without entropy= -0.676377788385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8486330E-02 (-0.2413948E-01) number of electron 560.0000034 magnetization augmentation part 35.1593663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 1.1891 free energy = -0.676386274715E+03 energy without entropy= -0.676386274715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3862732E-02 (-0.1030705E-02) number of electron 560.0000034 magnetization augmentation part 35.1400788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 1.0784 1.9655 free energy = -0.676382411983E+03 energy without entropy= -0.676382411983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8489708E-03 (-0.3313144E-03) number of electron 560.0000034 magnetization augmentation part 35.1400788 magnetization free energy = -0.676381563012E+03 energy without entropy= -0.676381563012E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4469 2 -35.4469 3 -35.1247 4 -35.1247 5 -35.1066 6 -35.1066 7 -35.1066 8 -35.1066 9 -39.4658 10 -39.5510 11 -39.1963 12 -39.1963 13 -38.9827 14 -38.9827 15 -38.9827 16 -38.9827 17 -94.9926 18 -94.9926 19 -94.9926 20 -94.9926 21 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329 8.3410 0.00000 330 8.3419 0.00000 331 8.3561 0.00000 332 8.4517 0.00000 333 8.5073 0.00000 334 8.5106 0.00000 335 8.5599 0.00000 336 8.6355 0.00000 337 8.6432 0.00000 338 8.6577 0.00000 339 8.7024 0.00000 340 8.7272 0.00000 341 8.7454 0.00000 342 8.7502 0.00000 343 8.8195 0.00000 344 8.8311 0.00000 345 8.8459 0.00000 346 8.9217 0.00000 347 8.9263 0.00000 348 8.9366 0.00000 349 8.9870 0.00000 350 9.0111 0.00000 351 9.0756 0.00000 352 9.1264 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1657 2.00000 2 -28.1657 2.00000 3 -27.8601 2.00000 4 -27.8601 2.00000 5 -27.8361 2.00000 6 -27.8361 2.00000 7 -27.8302 2.00000 8 -27.8302 2.00000 9 -23.4228 2.00000 10 -23.4154 2.00000 11 -23.3616 2.00000 12 -23.3571 2.00000 13 -23.1940 2.00000 14 -23.1862 2.00000 15 -23.1357 2.00000 16 -23.1314 2.00000 17 -21.2135 2.00000 18 -21.2036 2.00000 19 -20.6771 2.00000 20 -20.6645 2.00000 21 -20.1561 2.00000 22 -20.1089 2.00000 23 -20.1041 2.00000 24 -20.0578 2.00000 25 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-0.044655 -0.042883 25.08014 6.14743 6.51288 -0.055224 0.044655 -0.042883 13.52692 6.14743 3.18550 0.055224 0.044655 0.042883 22.46504 3.32977 2.88582 -0.024010 0.004985 -0.017700 16.14201 3.32977 6.81256 0.024010 0.004985 0.017700 6.29906 4.92261 6.76764 0.024010 -0.004985 0.017700 12.62209 4.92261 2.84090 -0.024010 -0.004985 -0.017700 13.01260 -0.00000 7.71658 -0.027641 0.000000 -0.016928 5.90856 -0.00000 1.89196 0.027641 0.000000 0.016928 12.10050 -0.00000 9.03241 0.058338 0.000000 -0.018492 6.82066 -0.00000 0.57613 -0.058338 0.000000 0.018492 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2074261987 eV energy without entropy= -688.2074261987 energy(sigma->0) = -688.20742620 d Force = 0.9857739E-01[ 0.719E-01, 0.125E+00] d Energy = 0.1090402E+00-0.105E-01 d Force = 0.4455515E+01[ 0.435E+01, 0.456E+01] d Ewald =-0.1016211E+02 0.146E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.109040 1 .order -0.107866 -0.137838 -0.077893 (g-gl).g = 0.668E+00 g.g = 0.714E+00 gl.gl = 0.440E+00 g(Force) = 0.695E+00 g(Stress)= 0.198E-01 ortho = 0.481E-01 gamma = 1.51848 trial = 0.17506 opt step = 0.40254 (harmonic = 0.40254) maximal distance =0.03237154 next E = -688.256858 (d E = -0.15847) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7368206E-01 (-0.1627388E+01) number of electron 560.0000060 magnetization augmentation part 35.1956986 magnetization free energy = -0.676456094043E+03 energy without entropy= -0.676456094043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1450292E-01 (-0.4113703E-01) number of electron 560.0000060 magnetization augmentation part 35.1240641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 1.1898 free energy = -0.676470596963E+03 energy without entropy= -0.676470596963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6613043E-02 (-0.1752598E-02) number of electron 560.0000060 magnetization augmentation part 35.0984299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 1.0777 1.9553 free energy = -0.676463983919E+03 energy without entropy= -0.676463983919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1527749E-02 (-0.5524439E-03) number of electron 560.0000060 magnetization augmentation part 35.1121377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 2.4485 1.0416 1.0416 free energy = -0.676462456170E+03 energy without entropy= -0.676462456170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.8903753E-04 (-0.8370032E-04) number of electron 560.0000060 magnetization augmentation part 35.1121377 magnetization free energy = -0.676462367133E+03 energy without entropy= -0.676462367133E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4818 2 -35.4818 3 -35.1485 4 -35.1485 5 -35.1469 6 -35.1469 7 -35.1469 8 -35.1469 9 -39.4743 10 -39.4943 11 -39.2445 12 -39.2445 13 -38.9763 14 -38.9763 15 -38.9763 16 -38.9763 17 -95.0112 18 -95.0112 19 -95.0112 20 -95.0112 21 -94.7692 22 -94.7692 23 -94.7692 24 -94.7692 25 -93.9361 26 -93.9361 27 -93.7274 28 -93.7274 29 -93.3563 30 -93.3563 31 -93.3563 32 -93.3563 33 -74.3187 34 -74.3187 35 -74.3187 36 -74.3187 37 -74.4338 38 -74.4338 39 -74.4338 40 -74.4338 41 -74.5362 42 -74.5362 43 -74.5362 44 -74.5362 45 -74.5885 46 -74.5885 47 -74.5885 48 -74.5885 49 -74.3639 50 -74.3639 51 -74.3639 52 -74.3639 53 -74.4635 54 -74.4635 55 -74.4635 56 -74.4635 57 -74.6214 58 -74.6214 59 -74.6214 60 -74.6214 61 -74.1525 62 -74.1525 63 -74.1525 64 -74.1525 65 -76.3925 66 -76.3925 67 -75.8026 68 -75.8026 69 -75.3671 70 -75.3671 71 -75.3671 72 -75.3671 73 -74.8486 74 -74.8486 75 -74.8486 76 -74.8486 77 -75.3028 78 -75.3027 79 -75.3028 80 -75.3027 81 -75.2994 82 -75.2994 83 -75.2994 84 -75.2994 85 -75.5106 86 -75.5106 87 -39.5826 88 -39.5826 89 -40.4649 90 -40.4649 91 -38.4378 92 -38.4378 93 -40.1110 94 -40.1110 95 -38.5233 96 -38.5233 97 -38.5233 98 -38.5233 99 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8.1743 0.00000 326 8.1817 0.00000 327 8.2122 0.00000 328 8.2178 0.00000 329 8.2881 0.00000 330 8.3046 0.00000 331 8.3303 0.00000 332 8.3968 0.00000 333 8.4617 0.00000 334 8.4619 0.00000 335 8.5220 0.00000 336 8.5852 0.00000 337 8.5967 0.00000 338 8.6270 0.00000 339 8.6657 0.00000 340 8.6886 0.00000 341 8.7143 0.00000 342 8.7198 0.00000 343 8.7738 0.00000 344 8.7738 0.00000 345 8.8095 0.00000 346 8.8688 0.00000 347 8.8865 0.00000 348 8.9043 0.00000 349 8.9121 0.00000 350 8.9623 0.00000 351 9.0234 0.00000 352 9.0754 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2000 2.00000 2 -28.2000 2.00000 3 -27.8833 2.00000 4 -27.8833 2.00000 5 -27.8755 2.00000 6 -27.8755 2.00000 7 -27.8699 2.00000 8 -27.8698 2.00000 9 -23.3971 2.00000 10 -23.3897 2.00000 11 -23.3363 2.00000 12 -23.3319 2.00000 13 -23.1613 2.00000 14 -23.1542 2.00000 15 -23.1047 2.00000 16 -23.1008 2.00000 17 -21.1095 2.00000 18 -21.0996 2.00000 19 -20.6596 2.00000 20 -20.6475 2.00000 21 -20.0817 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0.187111 3.68450 2.11152 3.14389 0.041884 0.009294 0.044141 15.23298 2.11152 6.46703 -0.041884 0.009294 -0.044141 25.07380 6.16097 6.51237 -0.041884 -0.009294 -0.044141 13.52532 6.16097 3.18923 0.041884 -0.009294 0.044141 22.45772 3.33483 2.88551 -0.013267 -0.006726 -0.008376 16.14141 3.33483 6.81609 0.013267 -0.006726 0.008376 6.30058 4.93765 6.77076 0.013267 0.006726 0.008376 12.61689 4.93765 2.84017 -0.013267 0.006726 -0.008376 13.01308 -0.00000 7.71295 0.012544 -0.000000 0.029933 5.90440 -0.00000 1.89798 -0.012544 -0.000000 -0.029933 12.09751 -0.00000 9.03521 0.119386 -0.000000 -0.004395 6.81996 -0.00000 0.57572 -0.119386 -0.000000 0.004395 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2610082384 eV energy without entropy= -688.2610082384 energy(sigma->0) = -688.26100824 d Force = 0.5119041E-01[ 0.900E-02, 0.934E-01] d Energy = 0.5358204E-01-0.239E-02 d Force = 0.5470449E+01[ 0.529E+01, 0.565E+01] d Ewald =-0.1354395E+02 0.190E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3141627E-01 (-0.3010034E+00) number of electron 560.0000074 magnetization augmentation part 35.1081198 magnetization free energy = -0.676493872439E+03 energy without entropy= -0.676493872439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3665504E-02 (-0.7146544E-02) number of electron 560.0000074 magnetization augmentation part 35.1188930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 1.0640 free energy = -0.676497537943E+03 energy without entropy= -0.676497537943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.9387570E-03 (-0.2872757E-03) number of electron 560.0000074 magnetization augmentation part 35.1188930 magnetization free energy = -0.676496599186E+03 energy without entropy= -0.676496599186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4841 2 -35.4841 3 -35.1491 4 -35.1491 5 -35.1457 6 -35.1457 7 -35.1457 8 -35.1457 9 -39.4769 10 -39.4996 11 -39.2450 12 -39.2450 13 -38.9659 14 -38.9659 15 -38.9659 16 -38.9659 17 -95.0120 18 -95.0120 19 -95.0120 20 -95.0120 21 -94.7731 22 -94.7731 23 -94.7731 24 -94.7731 25 -93.9365 26 -93.9365 27 -93.7174 28 -93.7174 29 -93.3575 30 -93.3576 31 -93.3575 32 -93.3576 33 -74.3229 34 -74.3229 35 -74.3229 36 -74.3229 37 -74.4447 38 -74.4447 39 -74.4447 40 -74.4447 41 -74.5266 42 -74.5266 43 -74.5266 44 -74.5266 45 -74.6088 46 -74.6088 47 -74.6088 48 -74.6088 49 -74.4038 50 -74.4038 51 -74.4038 52 -74.4038 53 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----------------------------------------------------------------------------------------------- 0.408E-10 -.291E-10 0.301E-09 -.113E-12 -.336E-12 0.185E-12 -.976E-14 0.142E-13 -.355E-14 -.536E-10 -.291E-10 -.515E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32500 -0.00000 4.06109 -0.006580 0.000000 0.030601 5.57813 -0.00000 5.54673 0.006580 0.000000 -0.030601 3.09394 -0.00000 8.95102 -0.015537 0.000000 -0.015513 15.80919 -0.00000 0.65680 0.015537 0.000000 0.015513 22.84893 5.07312 8.14208 -0.055762 -0.007348 0.036693 15.72097 5.07312 1.55630 0.055762 -0.007348 -0.036693 5.88758 3.20579 1.51102 0.055762 0.007348 -0.036693 13.01555 3.20579 8.09680 -0.055762 0.007348 0.036693 9.45156 -0.00000 4.80391 0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.53487 4.13945 4.78126 0.000000 0.000000 0.000000 14.36826 4.13945 4.82655 0.000000 0.000000 0.000000 19.46714 4.10605 2.44530 0.033538 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1.36883 0.043594 -0.026646 0.008217 20.38387 3.81546 8.82458 0.006875 0.026116 -0.012281 18.18602 3.81546 0.87380 -0.006875 0.026116 0.012281 8.35264 4.46344 0.82851 -0.006875 -0.026116 0.012281 10.55049 4.46344 8.77930 0.006875 -0.026116 -0.012281 20.76650 4.47840 4.04516 -0.021829 0.018244 -0.050386 17.80339 4.47840 5.65322 0.021829 0.018244 0.050386 7.97001 3.80051 5.60794 0.021829 -0.018244 0.050386 10.93312 3.80051 3.99987 -0.021829 -0.018244 -0.050386 20.62656 5.19251 6.36632 0.131848 0.087116 -0.033553 17.94334 5.19251 3.33206 -0.131848 0.087116 0.033553 8.10995 3.08639 3.28678 -0.131848 -0.087116 0.033553 10.79318 3.08639 6.32104 0.131848 -0.087116 -0.033553 20.74242 6.86065 4.59457 0.110536 0.001614 -0.008017 17.82747 6.86065 5.10381 -0.110536 0.001614 0.008017 7.99409 1.41825 5.05853 -0.110536 -0.001614 0.008017 10.90904 1.41825 4.54929 0.110536 -0.001614 -0.008017 20.33525 1.42588 9.28874 0.103778 0.038932 0.047792 18.23464 1.42588 0.40964 -0.103778 0.038932 -0.047792 8.40126 6.85302 0.36435 -0.103778 -0.038932 -0.047792 10.50187 6.85302 9.24346 0.103778 -0.038932 0.047792 21.06025 3.03302 1.61346 0.108441 -0.005780 -0.007955 17.50965 3.03302 8.08492 -0.108441 -0.005780 0.007955 7.67626 5.24588 8.03964 -0.108441 0.005780 0.007955 11.22687 5.24588 1.56817 0.108441 0.005780 -0.007955 22.67752 5.52954 5.11241 -0.076839 0.041096 0.081634 15.89237 5.52954 4.58597 0.076839 0.041096 -0.081634 6.05899 2.74937 4.54069 0.076839 -0.041096 -0.081634 12.84414 2.74937 5.06712 -0.076839 -0.041096 0.081634 3.41332 2.73393 0.18445 -0.030423 -0.033703 0.030056 15.48981 2.73393 9.42336 0.030423 -0.033703 -0.030056 25.32319 5.54497 9.46865 0.030423 0.033703 -0.030056 13.24670 5.54497 0.22973 -0.030423 0.033703 0.030056 0.64192 -0.00000 2.09695 0.085792 0.000000 0.061672 18.26121 -0.00000 7.51086 -0.085792 0.000000 -0.061672 9.77242 -0.00000 6.94401 0.050035 0.000000 -0.065488 9.13071 -0.00000 2.66380 -0.050035 0.000000 0.065488 3.68133 2.86225 6.23524 -0.033182 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19.66323 6.53359 2.12714 0.045080 0.032075 0.245886 18.90666 6.53359 7.57124 -0.045080 0.032075 -0.245886 9.07328 1.74532 7.52595 -0.045080 -0.032075 -0.245886 9.82985 1.74532 2.08186 0.045080 -0.032075 0.245886 20.42466 1.79048 6.28801 -0.146427 0.169752 0.033622 18.14524 1.79048 3.41037 0.146427 0.169752 -0.033622 8.31186 6.48843 3.36508 0.146427 -0.169752 -0.033622 10.59127 6.48843 6.24273 -0.146427 -0.169752 0.033622 18.96121 1.75222 6.82733 0.058872 0.043439 0.141200 19.60868 1.75222 2.87105 -0.058872 0.043439 -0.141200 9.77530 6.52669 2.82577 -0.058872 -0.043439 -0.141200 9.12783 6.52669 6.78205 0.058872 -0.043439 0.141200 3.68262 2.11383 3.14442 0.036190 0.015601 0.040575 15.22051 2.11383 6.46339 -0.036190 0.015601 -0.040575 25.05389 6.16507 6.50867 -0.036190 -0.015601 -0.040575 13.51601 6.16507 3.18971 0.036190 -0.015601 0.040575 22.43953 3.33612 2.88372 -0.021709 -0.009544 -0.017700 16.13036 3.33612 6.81466 0.021709 -0.009544 0.017700 6.29698 4.94279 6.76938 0.021709 0.009544 0.017700 12.60615 4.94279 2.83844 -0.021709 0.009544 -0.017700 13.00454 -0.00000 7.70857 0.052951 0.000000 0.037975 5.89859 -0.00000 1.89925 -0.052951 0.000000 -0.037975 12.08929 -0.00000 9.03257 0.139493 0.000000 0.039882 6.81384 -0.00000 0.57524 -0.139493 0.000000 -0.039882 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3026034426 eV energy without entropy= -688.3026034426 energy(sigma->0) = -688.30260344 d Force = 0.3528546E-01[ 0.290E-01, 0.416E-01] d Energy = 0.4159520E-01-0.631E-02 d Force = 0.3990882E-01[ 0.298E-01, 0.501E-01] d Ewald = 0.2654988E+00-0.226E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.041595 1 .order -0.041644 -0.047284 -0.036004 (g-gl).g = 0.298E+00 g.g = 0.208E+00 gl.gl = 0.714E+00 g(Force) = 0.172E+00 g(Stress)= 0.355E-01 ortho = 0.162E-01 gamma = 0.41713 trial = 0.22056 opt step = 0.88224 (harmonic = 0.92453) maximal distance =0.03963843 next E = -688.360111 (d E = -0.09910) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8682952E-02 (-0.2688152E+01) number of electron 560.0000107 magnetization augmentation part 35.1027869 magnetization free energy = -0.676506220895E+03 energy without entropy= -0.676506220895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2926576E-01 (-0.6268639E-01) number of electron 560.0000107 magnetization augmentation part 35.1304739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0677 1.0677 free energy = -0.676535486653E+03 energy without entropy= -0.676535486653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8740133E-02 (-0.2777620E-02) number of electron 560.0000107 magnetization augmentation part 35.1301019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 1.1266 1.6653 free energy = -0.676526746520E+03 energy without entropy= -0.676526746520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2785843E-02 (-0.9179692E-03) number of electron 560.0000107 magnetization augmentation part 35.1261898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 2.2184 0.9861 0.9861 free energy = -0.676523960677E+03 energy without entropy= -0.676523960677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3064126E-03 (-0.1185600E-03) number of electron 560.0000107 magnetization augmentation part 35.1261898 magnetization free energy = -0.676523654264E+03 energy without entropy= -0.676523654264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4888 2 -35.4888 3 -35.1531 4 -35.1531 5 -35.1230 6 -35.1230 7 -35.1230 8 -35.1230 9 -39.5213 10 -39.5784 11 -39.2347 12 -39.2347 13 -38.9338 14 -38.9338 15 -38.9338 16 -38.9338 17 -95.0170 18 -95.0170 19 -95.0170 20 -95.0170 21 -94.8112 22 -94.8112 23 -94.8112 24 -94.8112 25 -93.9207 26 -93.9207 27 -93.6868 28 -93.6868 29 -93.3533 30 -93.3533 31 -93.3533 32 -93.3533 33 -74.3513 34 -74.3513 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2.87836 -0.046220 -0.019631 -0.046394 16.09722 3.33996 6.81036 0.046220 -0.019631 0.046394 6.28616 4.95820 6.76523 0.046220 0.019631 0.046394 12.57393 4.95820 2.83323 -0.046220 0.019631 -0.046394 12.97891 -0.00000 7.69543 0.181723 -0.000000 0.058301 5.88118 -0.00000 1.90304 -0.181723 -0.000000 -0.058301 12.06462 -0.00000 9.02467 0.199590 -0.000000 0.177090 6.79547 -0.00000 0.57380 -0.199590 -0.000000 -0.177090 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3515040698 eV energy without entropy= -688.3515040698 energy(sigma->0) = -688.35150407 d Force = 0.3185170E-01[-0.231E-01, 0.868E-01] d Energy = 0.4890063E-01-0.170E-01 d Force =-0.4371905E-01[-0.138E+00, 0.505E-01] d Ewald = 0.6954098E+00-0.739E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2010238E-01 (-0.2028188E+00) number of electron 560.0000115 magnetization augmentation part 35.1102300 magnetization free energy = -0.676544063054E+03 energy without entropy= -0.676544063054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1141262E-02 (-0.4758891E-02) number of electron 560.0000115 magnetization augmentation part 35.1299640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 1.1420 free energy = -0.676545204316E+03 energy without entropy= -0.676545204316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.9229519E-03 (-0.2068356E-03) number of electron 560.0000115 magnetization augmentation part 35.1299640 magnetization free energy = -0.676544281364E+03 energy without entropy= -0.676544281364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4779 2 -35.4779 3 -35.1439 4 -35.1439 5 -35.1128 6 -35.1128 7 -35.1128 8 -35.1128 9 -39.5090 10 -39.5737 11 -39.2250 12 -39.2250 13 -38.9285 14 -38.9285 15 -38.9285 16 -38.9285 17 -95.0127 18 -95.0127 19 -95.0127 20 -95.0127 21 -94.8055 22 -94.8055 23 -94.8055 24 -94.8055 25 -93.9151 26 -93.9151 27 -93.6768 28 -93.6768 29 -93.3481 30 -93.3481 31 -93.3481 32 -93.3481 33 -74.3524 34 -74.3524 35 -74.3524 36 -74.3524 37 -74.4793 38 -74.4793 39 -74.4793 40 -74.4793 41 -74.5140 42 -74.5140 43 -74.5140 44 -74.5140 45 -74.6463 46 -74.6463 47 -74.6463 48 -74.6463 49 -74.5224 50 -74.5224 51 -74.5224 52 -74.5224 53 -74.4763 54 -74.4763 55 -74.4763 56 -74.4763 57 -74.5677 58 -74.5677 59 -74.5677 60 -74.5677 61 -74.0805 62 -74.0805 63 -74.0805 64 -74.0805 65 -76.3042 66 -76.3042 67 -75.7522 68 -75.7522 69 -75.3726 70 -75.3726 71 -75.3726 72 -75.3726 73 -74.8574 74 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17.33817 5.51859 4.67547 -0.080537 -0.122210 -0.164368 7.53539 2.78453 4.63016 -0.080537 0.122210 -0.164368 11.30899 2.78453 4.96420 0.080537 0.122210 0.164368 16.91575 2.75814 9.44750 -0.287965 0.218787 -0.183244 21.53418 2.75814 0.23747 0.287965 0.218787 0.183244 11.73140 5.54498 0.19217 0.287965 -0.218787 0.183244 7.11298 5.54498 9.40219 -0.287965 -0.218787 -0.183244 3.92997 -0.00000 2.63376 -0.047998 -0.000000 0.044693 14.91441 -0.00000 6.96060 0.047998 -0.000000 -0.044693 2.19575 -0.00000 5.89088 -0.068160 -0.000000 0.004844 16.64863 -0.00000 3.70348 0.068160 -0.000000 -0.004844 22.98780 6.49624 1.41520 0.044298 0.019561 0.011536 15.46213 6.49624 8.26977 -0.044298 0.019561 -0.011536 5.65935 1.80689 8.22446 -0.044298 -0.019561 -0.011536 13.18503 1.80689 1.36989 0.044298 -0.019561 0.011536 20.32065 3.82306 8.81211 -0.011260 -0.174258 0.121976 18.12928 3.82306 0.87286 0.011260 -0.174258 -0.121976 8.32650 4.48006 0.82755 0.011260 0.174258 -0.121976 10.51788 4.48006 8.76680 -0.011260 0.174258 0.121976 20.70051 4.49604 4.03472 -0.047194 0.075626 0.003518 17.74942 4.49604 5.65025 0.047194 0.075626 -0.003518 7.94664 3.80708 5.60494 0.047194 -0.075626 -0.003518 10.89774 3.80708 3.98942 -0.047194 -0.075626 0.003518 20.56566 5.21487 6.36070 0.018199 0.070146 -0.112758 17.88428 5.21487 3.32427 -0.018199 0.070146 0.112758 8.08150 3.08825 3.27896 -0.018199 -0.070146 0.112758 10.76288 3.08825 6.31540 0.018199 -0.070146 -0.112758 20.68207 6.88213 4.58859 -0.034578 0.101059 -0.103964 17.76786 6.88213 5.09638 0.034578 0.101059 0.103964 7.96509 1.42099 5.05107 0.034578 -0.101059 0.103964 10.87929 1.42099 4.54329 -0.034578 -0.101059 -0.103964 20.27351 1.42474 9.28173 -0.028501 -0.045862 -0.023737 18.17642 1.42474 0.40324 0.028501 -0.045862 0.023737 8.37364 6.87839 0.35793 0.028501 0.045862 0.023737 10.47074 6.87839 9.23642 -0.028501 0.045862 -0.023737 20.99917 3.03896 1.62052 0.044656 -0.064272 -0.191176 17.45076 3.03896 8.06445 -0.044656 -0.064272 0.191176 7.64799 5.26416 8.01914 -0.044656 0.064272 0.191176 11.19639 5.26416 1.57522 0.044656 0.064272 -0.191176 22.60554 5.55038 5.11036 0.019565 -0.007670 0.002624 15.84439 5.55038 4.57461 -0.019565 -0.007670 -0.002624 6.04161 2.75275 4.52930 -0.019565 0.007670 -0.002624 12.80276 2.75275 5.06505 0.019565 0.007670 0.002624 3.40794 2.73572 0.18609 -0.279541 -0.060645 -0.022885 15.43643 2.73572 9.40826 0.279541 -0.060645 0.022885 25.23921 5.56740 9.45357 0.279541 0.060645 0.022885 13.21072 5.56740 0.23140 -0.279541 0.060645 -0.022885 0.64865 -0.00000 2.10804 -0.063272 -0.000000 0.104235 18.19573 -0.00000 7.48632 0.063272 -0.000000 -0.104235 9.75276 -0.00000 6.94019 -0.115323 -0.000000 -0.439760 9.09162 -0.00000 2.65417 0.115323 -0.000000 0.439760 3.67007 2.87185 6.22322 0.150311 0.174987 0.075323 15.17431 2.87185 3.37113 -0.150311 0.174987 -0.075323 24.97709 5.43127 3.41644 -0.150311 -0.174987 -0.075323 13.47284 5.43127 6.26853 0.150311 -0.174987 0.075323 19.99280 5.88148 1.54593 -0.043674 -0.073107 -0.036425 18.45713 5.88148 8.13904 0.043674 -0.073107 0.036425 8.65435 2.42164 8.09374 0.043674 0.073107 0.036425 10.19003 2.42164 1.50062 -0.043674 0.073107 -0.036425 19.53308 2.33745 6.33754 -0.206486 -0.285667 0.152109 18.91685 2.33745 3.34743 0.206486 -0.285667 -0.152109 9.11407 5.96567 3.30212 0.206486 0.285667 -0.152109 9.73030 5.96567 6.29224 -0.206486 0.285667 0.152109 3.59502 3.10143 3.25338 0.032370 -0.019381 0.080982 15.24936 3.10143 6.34098 -0.032370 -0.019381 -0.080982 25.05213 5.20169 6.38629 -0.032370 0.019381 -0.080982 13.39780 5.20169 3.29868 0.032370 0.019381 0.080982 12.04693 -0.00000 8.04478 -0.189004 -0.000000 -0.103843 6.79745 -0.00000 1.54958 0.189004 -0.000000 0.103843 1.62085 -0.00000 2.29761 -0.065769 -0.000000 0.054155 17.22353 -0.00000 7.29675 0.065769 -0.000000 -0.054155 0.17329 -0.00000 2.96108 0.191521 -0.000000 0.011210 18.67109 -0.00000 6.63328 -0.191521 -0.000000 -0.011210 10.67942 -0.00000 7.34472 0.253509 -0.000000 -0.031102 8.16496 -0.00000 2.24964 -0.253509 -0.000000 0.031102 9.14577 -0.00000 7.68957 -0.343662 -0.000000 0.270745 9.69861 -0.00000 1.90478 0.343662 -0.000000 -0.270745 4.31645 2.53038 6.90904 0.091137 0.060720 0.028554 14.52792 2.53038 2.68531 -0.091137 0.060720 -0.028554 24.33070 5.77274 2.73062 -0.091137 -0.060720 -0.028554 14.11923 5.77274 6.95435 0.091137 -0.060720 0.028554 3.12130 2.09378 5.99838 -0.205308 -0.179102 -0.139150 15.72308 2.09378 3.59597 0.205308 -0.179102 0.139150 25.52585 6.20934 3.64128 0.205308 0.179102 0.139150 12.92408 6.20934 6.04369 -0.205308 0.179102 -0.139150 20.96659 6.07078 1.47375 -0.064562 -0.035535 0.104746 17.48334 6.07078 8.21122 0.064562 -0.035535 -0.104746 7.68056 2.23234 8.16591 0.064562 0.035535 -0.104746 11.16382 2.23234 1.42844 -0.064562 0.035535 0.104746 19.60572 6.52872 2.16340 0.069243 0.128927 0.228067 18.84421 6.52872 7.52158 -0.069243 0.128927 -0.228067 9.04143 1.77440 7.47627 -0.069243 -0.128927 -0.228067 9.80294 1.77440 2.11809 0.069243 -0.128927 0.228067 20.35583 1.80198 6.28184 -0.021314 0.102160 0.019528 18.09410 1.80198 3.40313 0.021314 0.102160 -0.019528 8.29132 6.50114 3.35782 0.021314 -0.102160 -0.019528 10.55305 6.50114 6.23654 -0.021314 -0.102160 0.019528 18.90235 1.78421 6.85034 0.154330 0.071849 0.030578 19.54758 1.78421 2.83463 -0.154330 0.071849 -0.030578 9.74480 6.51891 2.78932 -0.154330 -0.071849 -0.030578 9.09958 6.51891 6.80503 0.154330 -0.071849 0.030578 3.67481 2.12285 3.14600 0.016922 0.035756 0.027744 15.16957 2.12285 6.44835 -0.016922 0.035756 -0.027744 24.97235 6.18027 6.49366 -0.016922 -0.035756 -0.027744 13.47759 6.18027 3.19131 0.016922 -0.035756 0.027744 22.36496 3.34080 2.87661 -0.032925 -0.026467 -0.040583 16.08497 3.34080 6.80837 0.032925 -0.026467 0.040583 6.28219 4.96233 6.76306 0.032925 0.026467 0.040583 12.56218 4.96233 2.83130 -0.032925 0.026467 -0.040583 12.97010 -0.00000 7.69084 0.170046 -0.000000 0.066596 5.87428 -0.00000 1.90352 -0.170046 -0.000000 -0.066596 12.05640 -0.00000 9.02179 0.201674 -0.000000 0.159075 6.78797 -0.00000 0.57257 -0.201674 -0.000000 -0.159075 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3837656377 eV energy without entropy= -688.3837656377 energy(sigma->0) = -688.38376564 d Force = 0.2583264E-01[ 0.231E-01, 0.286E-01] d Energy = 0.3226157E-01-0.643E-02 d Force =-0.3571751E+01[-0.357E+01,-0.357E+01] d Ewald =-0.3354365E+00-0.324E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032262 1 .order -0.032731 -0.035742 -0.029720 (g-gl).g = 0.363E+00 g.g = 0.365E+00 gl.gl = 0.208E+00 g(Force) = 0.339E+00 g(Stress)= 0.254E-01 ortho =-0.951E-02 gamma = 1.74674 trial = 0.10271 opt step = 0.41082 (harmonic = 0.60957) maximal distance =0.03764275 next E = -688.457570 (d E = -0.10607) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2186983E-01 (-0.1816781E+01) number of electron 560.0000133 magnetization augmentation part 35.0874429 magnetization free energy = -0.676567074148E+03 energy without entropy= -0.676567074148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6604387E-02 (-0.4214836E-01) number of electron 560.0000133 magnetization augmentation part 35.1477962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 free energy = -0.676573678535E+03 energy without entropy= -0.676573678535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8581912E-02 (-0.2393353E-02) number of electron 560.0000133 magnetization augmentation part 35.1685596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 1.1470 1.6227 free energy = -0.676565096623E+03 energy without entropy= -0.676565096623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1991712E-02 (-0.6267113E-03) number of electron 560.0000133 magnetization augmentation part 35.1547692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4114 2.2600 0.9871 0.9871 free energy = -0.676563104911E+03 energy without entropy= -0.676563104911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1358367E-03 (-0.9826211E-04) number of electron 560.0000133 magnetization augmentation part 35.1547692 magnetization free energy = -0.676562969074E+03 energy without entropy= -0.676562969074E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4603 2 -35.4603 3 -35.1328 4 -35.1328 5 -35.1085 6 -35.1085 7 -35.1085 8 -35.1085 9 -39.4527 10 -39.5324 11 -39.1982 12 -39.1982 13 -38.9147 14 -38.9147 15 -38.9147 16 -38.9147 17 -95.0094 18 -95.0094 19 -95.0094 20 -95.0094 21 -94.8075 22 -94.8075 23 -94.8075 24 -94.8075 25 -93.9019 26 -93.9019 27 -93.6491 28 -93.6491 29 -93.3478 30 -93.3478 31 -93.3478 32 -93.3478 33 -74.3568 34 -74.3568 35 -74.3568 36 -74.3568 37 -74.5023 38 -74.5023 39 -74.5023 40 -74.5023 41 -74.5428 42 -74.5428 43 -74.5428 44 -74.5428 45 -74.6062 46 -74.6062 47 -74.6062 48 -74.6062 49 -74.5006 50 -74.5006 51 -74.5006 52 -74.5006 53 -74.4908 54 -74.4908 55 -74.4908 56 -74.4908 57 -74.5466 58 -74.5465 59 -74.5466 60 -74.5465 61 -74.0896 62 -74.0896 63 -74.0896 64 -74.0896 65 -76.2102 66 -76.2102 67 -75.6894 68 -75.6894 69 -75.3629 70 -75.3629 71 -75.3629 72 -75.3629 73 -74.8648 74 -74.8648 75 -74.8648 76 -74.8648 77 -75.2372 78 -75.2372 79 -75.2372 80 -75.2372 81 -75.2595 82 -75.2595 83 -75.2595 84 -75.2595 85 -75.4324 86 -75.4324 87 -39.4123 88 -39.4123 89 -40.1851 90 -40.1851 91 -38.4236 92 -38.4236 93 -39.9487 94 -39.9487 95 -38.5021 96 -38.5020 97 -38.5021 98 -38.5020 99 -39.0525 100 -39.0525 101 -39.0525 102 -39.0525 103 -38.1896 104 -38.1897 105 -38.1896 106 -38.1897 107 -38.8176 108 -38.8176 109 -38.8176 110 -38.8176 111 -38.9238 112 -38.9237 113 -38.9238 114 -38.9237 115 -39.1087 116 -39.1086 117 -39.1087 118 -39.1086 119 -38.8060 120 -38.8059 121 -38.8060 122 -38.8059 123 -38.5282 124 -38.5282 125 -38.5282 126 -38.5282 127 -38.8913 128 -38.8913 129 -39.0944 130 -39.0944 E-fermi : -0.2293 XC(G=0): -8.4834 alpha+bet : -7.6287 Fermi energy: -0.2293421366 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1772 2.00000 2 -28.1772 2.00000 3 -27.8661 2.00000 4 -27.8659 2.00000 5 -27.8364 2.00000 6 -27.8363 2.00000 7 -27.8306 2.00000 8 -27.8305 2.00000 9 -23.4415 2.00000 10 -23.4326 2.00000 11 -23.3750 2.00000 12 -23.3726 2.00000 13 -23.1723 2.00000 14 -23.1653 2.00000 15 -23.1121 2.00000 16 -23.1067 2.00000 17 -20.8871 2.00000 18 -20.8773 2.00000 19 -20.5787 2.00000 20 -20.5671 2.00000 21 -20.0844 2.00000 22 -20.0806 2.00000 23 -20.0439 2.00000 24 -20.0082 2.00000 25 -20.0053 2.00000 26 -19.9988 2.00000 27 -19.9842 2.00000 28 -19.9542 2.00000 29 -19.9290 2.00000 30 -19.9255 2.00000 31 -19.9059 2.00000 32 -19.9002 2.00000 33 -19.8623 2.00000 34 -19.8563 2.00000 35 -19.6354 2.00000 36 -19.6109 2.00000 37 -19.5588 2.00000 38 -19.5314 2.00000 39 -19.2937 2.00000 40 -19.2582 2.00000 41 -19.2474 2.00000 42 -19.2474 2.00000 43 -19.1915 2.00000 44 -19.1847 2.00000 45 -19.1718 2.00000 46 -19.1544 2.00000 47 -19.1185 2.00000 48 -19.0974 2.00000 49 -19.0961 2.00000 50 -19.0617 2.00000 51 -19.0419 2.00000 52 -19.0409 2.00000 53 -19.0190 2.00000 54 -18.9934 2.00000 55 -18.9692 2.00000 56 -18.9433 2.00000 57 -18.9267 2.00000 58 -18.9229 2.00000 59 -18.8502 2.00000 60 -18.8450 2.00000 61 -18.7972 2.00000 62 -18.7949 2.00000 63 -13.5004 2.00000 64 -13.4997 2.00000 65 -13.1764 2.00000 66 -13.1762 2.00000 67 -13.0631 2.00000 68 -13.0608 2.00000 69 -12.9399 2.00000 70 -12.9395 2.00000 71 -11.6970 2.00000 72 -11.6968 2.00000 73 -11.6725 2.00000 74 -11.6702 2.00000 75 -11.6483 2.00000 76 -11.6482 2.00000 77 -11.4220 2.00000 78 -11.4208 2.00000 79 -11.3969 2.00000 80 -11.3965 2.00000 81 -11.3839 2.00000 82 -11.3819 2.00000 83 -11.3793 2.00000 84 -11.3679 2.00000 85 -11.3622 2.00000 86 -11.3586 2.00000 87 -11.3410 2.00000 88 -11.3350 2.00000 89 -11.3349 2.00000 90 -11.3293 2.00000 91 -11.3278 2.00000 92 -11.3238 2.00000 93 -11.3086 2.00000 94 -11.3079 2.00000 95 -9.5657 2.00000 96 -9.3905 2.00000 97 -9.3323 2.00000 98 -9.1956 2.00000 99 -9.1691 2.00000 100 -8.9802 2.00000 101 -8.9136 2.00000 102 -8.8618 2.00000 103 -8.8031 2.00000 104 -8.7987 2.00000 105 -8.5169 2.00000 106 -8.4930 2.00000 107 -8.1313 2.00000 108 -8.1230 2.00000 109 -8.0499 2.00000 110 -7.9655 2.00000 111 -7.8722 2.00000 112 -7.8695 2.00000 113 -7.8664 2.00000 114 -7.7699 2.00000 115 -7.7660 2.00000 116 -7.7303 2.00000 117 -7.7284 2.00000 118 -7.7264 2.00000 119 -7.6915 2.00000 120 -7.6361 2.00000 121 -7.5897 2.00000 122 -7.5661 2.00000 123 -7.5154 2.00000 124 -7.4939 2.00000 125 -7.1862 2.00000 126 -7.0703 2.00000 127 -7.0227 2.00000 128 -7.0140 2.00000 129 -6.8472 2.00000 130 -6.8205 2.00000 131 -6.7513 2.00000 132 -6.7262 2.00000 133 -6.6707 2.00000 134 -6.6669 2.00000 135 -6.6636 2.00000 136 -6.5459 2.00000 137 -6.4929 2.00000 138 -6.4559 2.00000 139 -6.3880 2.00000 140 -6.3538 2.00000 141 -6.3308 2.00000 142 -6.3098 2.00000 143 -6.2444 2.00000 144 -6.2399 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0.000866 0.102935 19.55901 6.52686 2.18977 0.156656 0.055379 0.090231 18.79408 6.52686 7.48397 -0.156656 0.055379 -0.090231 9.01615 1.79114 7.43812 -0.156656 -0.055379 -0.090231 9.78107 1.79114 2.14391 0.156656 -0.055379 0.090231 20.30048 1.81080 6.27617 0.110792 -0.001569 0.014810 18.05262 1.81080 3.39758 -0.110792 -0.001569 -0.014810 8.27468 6.50720 3.35172 -0.110792 0.001569 -0.014810 10.52254 6.50720 6.23031 0.110792 0.001569 0.014810 18.85727 1.80615 6.86266 0.015160 -0.114692 0.139702 19.49582 1.80615 2.81108 -0.015160 -0.114692 -0.139702 9.71788 6.51185 2.76522 -0.015160 0.114692 -0.139702 9.07934 6.51185 6.81681 0.015160 0.114692 0.139702 3.66823 2.12902 3.14601 0.010039 0.006622 0.019799 15.12899 2.12902 6.43602 -0.010039 0.006622 -0.019799 24.90693 6.18898 6.48188 -0.010039 -0.006622 -0.019799 13.44617 6.18898 3.19187 0.010039 -0.006622 0.019799 22.30488 3.34330 2.87135 -0.000580 -0.048249 -0.027113 16.04822 3.34330 6.80239 0.000580 -0.048249 0.027113 6.27028 4.97469 6.75653 0.000580 0.048249 0.027113 12.52694 4.97469 2.82549 -0.000580 0.048249 -0.027113 12.94365 -0.00000 7.67709 0.143368 -0.000000 0.087589 5.85357 -0.00000 1.90494 -0.143368 -0.000000 -0.087589 12.03172 -0.00000 9.01313 0.208514 -0.000000 0.109277 6.76550 -0.00000 0.56890 -0.208514 -0.000000 -0.109277 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4373364636 eV energy without entropy= -688.4373364636 energy(sigma->0) = -688.43733646 d Force = 0.4588341E-01[ 0.225E-01, 0.693E-01] d Energy = 0.5357083E-01-0.769E-02 d Force =-0.1077052E+02[-0.108E+02,-0.107E+02] d Ewald =-0.1094004E+01-0.968E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.7708746E-02 (-0.1933703E+00) number of electron 560.0000136 magnetization augmentation part 35.1382719 magnetization free energy = -0.676555396164E+03 energy without entropy= -0.676555396164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1048594E-02 (-0.4520847E-02) number of electron 560.0000136 magnetization augmentation part 35.1560370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 1.1402 free energy = -0.676556444758E+03 energy without entropy= -0.676556444758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.9118284E-03 (-0.2041561E-03) number of electron 560.0000136 magnetization augmentation part 35.1560370 magnetization free energy = -0.676555532930E+03 energy without entropy= -0.676555532930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4472 2 -35.4472 3 -35.1213 4 -35.1213 5 -35.1006 6 -35.1006 7 -35.1006 8 -35.1006 9 -39.4363 10 -39.5187 11 -39.1909 12 -39.1909 13 -38.9104 14 -38.9104 15 -38.9104 16 -38.9104 17 -95.0042 18 -95.0042 19 -95.0042 20 -95.0042 21 -94.8021 22 -94.8020 23 -94.8021 24 -94.8020 25 -93.8951 26 -93.8951 27 -93.6371 28 -93.6371 29 -93.3428 30 -93.3428 31 -93.3428 32 -93.3428 33 -74.3566 34 -74.3566 35 -74.3566 36 -74.3566 37 -74.5108 38 -74.5108 39 -74.5108 40 -74.5108 41 -74.5487 42 -74.5487 43 -74.5487 44 -74.5487 45 -74.5999 46 -74.5999 47 -74.5999 48 -74.5999 49 -74.4974 50 -74.4974 51 -74.4974 52 -74.4974 53 -74.4932 54 -74.4932 55 -74.4932 56 -74.4932 57 -74.5343 58 -74.5343 59 -74.5343 60 -74.5343 61 -74.0868 62 -74.0868 63 -74.0868 64 -74.0868 65 -76.1850 66 -76.1850 67 -75.6738 68 -75.6738 69 -75.3618 70 -75.3618 71 -75.3618 72 -75.3618 73 -74.8673 74 -74.8673 75 -74.8673 76 -74.8673 77 -75.2279 78 -75.2279 79 -75.2279 80 -75.2279 81 -75.2564 82 -75.2564 83 -75.2564 84 -75.2564 85 -75.4271 86 -75.4271 87 -39.3984 88 -39.3984 89 -40.1641 90 -40.1641 91 -38.4140 92 -38.4140 93 -39.8939 94 -39.8939 95 -38.5015 96 -38.5015 97 -38.5015 98 -38.5015 99 -39.0366 100 -39.0367 101 -39.0366 102 -39.0367 103 -38.2001 104 -38.2002 105 -38.2001 106 -38.2002 107 -38.7979 108 -38.7979 109 -38.7979 110 -38.7979 111 -38.9311 112 -38.9310 113 -38.9311 114 -38.9310 115 -39.1169 116 -39.1168 117 -39.1169 118 -39.1168 119 -38.8015 120 -38.8015 121 -38.8015 122 -38.8015 123 -38.5228 124 -38.5229 125 -38.5228 126 -38.5229 127 -38.8829 128 -38.8829 129 -39.0852 130 -39.0852 E-fermi : -0.3367 XC(G=0): -8.4861 alpha+bet : -7.6341 Fermi energy: -0.3366823034 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1655 2.00000 2 -28.1655 2.00000 3 -27.8560 2.00000 4 -27.8558 2.00000 5 -27.8299 2.00000 6 -27.8297 2.00000 7 -27.8240 2.00000 8 -27.8240 2.00000 9 -23.4473 2.00000 10 -23.4386 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2.00000 261 -0.9881 2.00000 262 -0.9727 2.00000 263 -0.9459 2.00000 264 -0.9441 2.00000 265 -0.9057 2.00000 266 -0.8830 2.00000 267 -0.8552 2.00000 268 -0.8430 2.00000 269 -0.8351 2.00000 270 -0.8322 2.00000 271 -0.8217 2.00000 272 -0.7902 2.00000 273 -0.7869 2.00000 274 -0.7764 2.00000 275 -0.6614 2.00000 276 -0.6601 2.00000 277 -0.6543 2.00000 278 -0.6330 2.00000 279 -0.6063 2.00000 280 -0.5752 2.00000 281 4.1912 0.00000 282 4.9840 0.00000 283 5.4999 0.00000 284 5.7901 0.00000 285 5.8589 0.00000 286 6.1825 0.00000 287 6.1920 0.00000 288 6.2439 0.00000 289 6.3081 0.00000 290 6.3845 0.00000 291 6.7477 0.00000 292 6.7786 0.00000 293 6.7998 0.00000 294 6.9617 0.00000 295 7.0164 0.00000 296 7.0384 0.00000 297 7.1565 0.00000 298 7.1823 0.00000 299 7.3121 0.00000 300 7.3197 0.00000 301 7.3728 0.00000 302 7.4295 0.00000 303 7.4550 0.00000 304 7.5366 0.00000 305 7.5401 0.00000 306 7.6209 0.00000 307 7.6575 0.00000 308 7.6787 0.00000 309 7.6839 0.00000 310 7.7163 0.00000 311 7.8064 0.00000 312 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0.091473 6.75818 -0.00000 0.56771 -0.210318 -0.000000 -0.091473 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4412463027 eV energy without entropy= -688.4412463027 energy(sigma->0) = -688.44124630 d Force = 0.4698152E-02[ 0.207E-02, 0.733E-02] d Energy = 0.3909839E-02 0.788E-03 d Force =-0.3512332E+01[-0.352E+01,-0.351E+01] d Ewald =-0.3804311E+00-0.313E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1836411E-01 (-0.1666434E+00) number of electron 560.0000137 magnetization augmentation part 35.1359050 magnetization free energy = -0.676574808869E+03 energy without entropy= -0.676574808869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8801095E-03 (-0.4367465E-02) number of electron 560.0000137 magnetization augmentation part 35.1552700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 1.1576 free energy = -0.676575688979E+03 energy without entropy= -0.676575688979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.7918120E-03 (-0.2255792E-03) number of electron 560.0000137 magnetization augmentation part 35.1552700 magnetization free energy = -0.676574897167E+03 energy without entropy= -0.676574897167E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4445 2 -35.4445 3 -35.1164 4 -35.1164 5 -35.1001 6 -35.1001 7 -35.1001 8 -35.1001 9 -39.4242 10 -39.5011 11 -39.1817 12 -39.1817 13 -38.8999 14 -38.8999 15 -38.8999 16 -38.8999 17 -95.0035 18 -95.0035 19 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0.003218 0.018696 15.10830 2.13215 6.42761 -0.008341 0.003218 -0.018696 24.87374 6.19320 6.47357 -0.008341 -0.003218 -0.018696 13.43048 6.19320 3.19142 0.008341 -0.003218 0.018696 22.27457 3.34389 2.86731 0.017287 -0.054793 -0.014351 16.02965 3.34389 6.79768 -0.017287 -0.054793 0.014351 6.26421 4.98146 6.75172 -0.017287 0.054793 0.014351 12.50913 4.98146 2.82135 0.017287 0.054793 -0.014351 12.93163 -0.00000 7.66869 0.055635 -0.000000 0.103141 5.84171 -0.00000 1.90438 -0.055635 -0.000000 -0.103141 12.02124 -0.00000 9.00721 0.186536 -0.000000 0.043694 6.75210 -0.00000 0.56585 -0.186536 -0.000000 -0.043694 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4709286101 eV energy without entropy= -688.4709286101 energy(sigma->0) = -688.47092861 d Force = 0.3006680E-01[ 0.242E-01, 0.360E-01] d Energy = 0.2968231E-01 0.384E-03 d Force =-0.8643712E+00[-0.888E+00,-0.841E+00] d Ewald = 0.2960617E+01-0.382E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029682 1 .order -0.030345 -0.036444 -0.024247 (g-gl).g = 0.132E+00 g.g = 0.192E+00 gl.gl = 0.365E+00 g(Force) = 0.188E+00 g(Stress)= 0.462E-02 ortho = 0.148E-01 gamma = 0.36266 trial = 0.18438 opt step = 0.55091 (harmonic = 0.55091) maximal distance =0.01938578 next E = -688.495692 (d E = -0.05445) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1621338E-02 (-0.6586242E+00) number of electron 560.0000136 magnetization augmentation part 35.1118111 magnetization free energy = -0.676577310317E+03 energy without entropy= -0.676577310317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3415311E-02 (-0.1725715E-01) number of electron 560.0000136 magnetization augmentation part 35.1522804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 1.1472 free energy = -0.676580725628E+03 energy without entropy= -0.676580725628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3021801E-02 (-0.8986290E-03) number of electron 560.0000137 magnetization augmentation part 35.1635828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 1.0877 1.7925 free energy = -0.676577703827E+03 energy without entropy= -0.676577703827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.6954939E-03 (-0.2922146E-03) number of electron 560.0000137 magnetization augmentation part 35.1635828 magnetization free energy = -0.676577008334E+03 energy without entropy= -0.676577008334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1117 4 -35.1117 5 -35.1056 6 -35.1056 7 -35.1056 8 -35.1056 9 -39.4061 10 -39.4547 11 -39.1670 12 -39.1670 13 -38.8703 14 -38.8703 15 -38.8703 16 -38.8703 17 -95.0073 18 -95.0073 19 -95.0073 20 -95.0073 21 -94.7764 22 -94.7764 23 -94.7764 24 -94.7764 25 -93.9073 26 -93.9073 27 -93.6337 28 -93.6337 29 -93.3652 30 -93.3652 31 -93.3652 32 -93.3652 33 -74.3582 34 -74.3581 35 -74.3582 36 -74.3581 37 -74.4638 38 -74.4638 39 -74.4638 40 -74.4638 41 -74.5220 42 -74.5220 43 -74.5220 44 -74.5220 45 -74.6104 46 -74.6104 47 -74.6104 48 -74.6104 49 -74.4115 50 -74.4115 51 -74.4115 52 -74.4115 53 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----------------------------------------------------------------------------------------------- 0.895E-11 0.175E-09 -.697E-10 -.473E-12 0.403E-13 -.284E-13 -.258E-13 0.144E-13 -.888E-14 0.137E-10 -.302E-10 0.162E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23771 -0.00000 4.05158 -0.004689 -0.000000 0.033709 5.51865 -0.00000 5.51164 0.004689 -0.000000 -0.033709 3.07413 -0.00000 8.90217 -0.032376 -0.000000 -0.018662 15.68223 -0.00000 0.66105 0.032376 -0.000000 0.018662 22.66205 5.10270 8.10121 -0.042469 -0.003344 0.074501 15.60765 5.10270 1.55363 0.042469 -0.003344 -0.074501 5.85098 3.22765 1.50782 0.042469 0.003344 -0.074501 12.90538 3.22765 8.05540 -0.042469 0.003344 0.074501 9.37818 -0.00000 4.78161 0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.49985 4.16517 4.75871 0.000000 -0.000000 -0.000000 14.25651 4.16517 4.80452 0.000000 -0.000000 -0.000000 19.31259 4.15343 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4.98692 6.74636 -0.024840 0.053788 0.000940 12.49651 4.98692 2.81687 0.024840 0.053788 -0.000940 12.92483 -0.00000 7.66089 -0.089518 -0.000000 0.116379 5.83153 -0.00000 1.90233 0.089518 -0.000000 -0.116379 12.01635 -0.00000 9.00105 0.137373 -0.000000 -0.043833 6.74002 -0.00000 0.56218 -0.137373 -0.000000 0.043833 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4935539382 eV energy without entropy= -688.4935539382 energy(sigma->0) = -688.49355394 d Force = 0.2385834E-01[-0.299E-03, 0.480E-01] d Energy = 0.2262533E-01 0.123E-02 d Force =-0.1862574E+01[-0.195E+01,-0.177E+01] d Ewald = 0.5742191E+01-0.760E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1446755E-01 (-0.2233029E+00) number of electron 560.0000132 magnetization augmentation part 35.1227363 magnetization free energy = -0.676592171382E+03 energy without entropy= -0.676592171382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1180690E-02 (-0.6062258E-02) number of electron 560.0000132 magnetization augmentation part 35.1516375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 1.0716 free energy = -0.676593352071E+03 energy without entropy= -0.676593352071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.8000816E-03 (-0.2749508E-03) number of electron 560.0000132 magnetization augmentation part 35.1516375 magnetization free energy = -0.676592551990E+03 energy without entropy= -0.676592551990E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- 13.23252 -0.00000 4.04850 -0.001109 -0.000000 0.031873 5.51457 -0.00000 5.50611 0.001109 -0.000000 -0.031873 3.07155 -0.00000 8.89537 -0.023881 -0.000000 -0.020888 15.67555 -0.00000 0.65924 0.023881 -0.000000 0.020888 22.64990 5.10349 8.09411 -0.039861 -0.006016 0.076151 15.60223 5.10349 1.54939 0.039861 -0.006016 -0.076151 5.84971 3.22845 1.50494 0.039861 0.006016 -0.076151 12.89738 3.22845 8.04967 -0.039861 0.006016 0.076151 9.37355 -0.00000 4.77731 -0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49729 4.16597 4.75508 -0.000000 -0.000000 0.000000 14.24981 4.16597 4.79953 -0.000000 -0.000000 0.000000 19.30352 4.15536 2.42173 -0.023429 -0.073071 0.029104 18.94860 4.15536 7.22177 0.023429 -0.073071 -0.029104 9.19609 4.17658 7.17732 0.023429 0.073071 -0.029104 9.55101 4.17658 2.37729 -0.023429 0.073071 0.029104 21.00539 5.54531 4.98731 -0.037315 -0.070380 0.047332 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-0.054701 -0.039746 20.58872 4.52371 4.01270 0.037735 0.109319 0.094831 17.66341 4.52371 5.63080 -0.037735 0.109319 -0.094831 7.91089 3.80823 5.58636 -0.037735 -0.109319 -0.094831 10.83620 3.80823 3.96826 0.037735 -0.109319 0.094831 20.45897 5.24464 6.33687 0.000847 0.065281 -0.056825 17.79316 5.24464 3.30664 -0.000847 0.065281 0.056825 8.04064 3.08730 3.26219 -0.000847 -0.065281 0.056825 10.70645 3.08730 6.29242 0.000847 -0.065281 -0.056825 20.57819 6.90987 4.56155 0.013620 0.018665 -0.077861 17.67394 6.90987 5.08196 -0.013620 0.018665 0.077861 7.92142 1.42207 5.03751 -0.013620 -0.018665 0.077861 10.82567 1.42207 4.51710 0.013620 -0.018665 -0.077861 20.16990 1.42525 9.25050 -0.004306 0.023394 -0.017771 18.08223 1.42525 0.39300 0.004306 0.023394 0.017771 8.32971 6.90669 0.34856 0.004306 -0.023394 0.017771 10.41738 6.90669 9.20605 -0.004306 -0.023394 -0.017771 20.89650 3.04296 1.61742 -0.054897 0.026224 0.110104 17.35563 3.04296 8.02609 0.054897 0.026224 -0.110104 7.60311 5.28898 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18.37155 5.89933 8.08379 -0.078466 0.108529 0.047583 8.61903 2.43261 8.03935 -0.078466 -0.108529 0.047583 10.12807 2.43261 1.51526 0.078466 -0.108529 -0.047583 19.42313 2.35547 6.32964 -0.007053 -0.146816 0.009309 18.82900 2.35547 3.31387 0.007053 -0.146816 -0.009309 9.07648 5.97647 3.26942 0.007053 0.146816 -0.009309 9.67062 5.97647 6.28519 -0.007053 0.146816 0.009309 3.57461 3.11341 3.24308 -0.036909 -0.008198 0.024501 15.17249 3.11341 6.31153 0.036909 -0.008198 -0.024501 24.92500 5.21853 6.35598 0.036909 0.008198 -0.024501 13.32713 5.21853 3.28753 -0.036909 0.008198 0.024501 11.98916 -0.00000 8.01296 0.145626 -0.000000 0.062234 6.75794 -0.00000 1.54165 -0.145626 -0.000000 -0.062234 1.62784 -0.00000 2.29857 -0.087464 -0.000000 0.039401 17.11926 -0.00000 7.25604 0.087464 -0.000000 -0.039401 0.19545 -0.00000 2.98095 0.111005 -0.000000 0.109381 18.55164 -0.00000 6.57366 -0.111005 -0.000000 -0.109381 10.64019 -0.00000 7.33120 -0.312714 -0.000000 -0.266327 8.10690 -0.00000 2.22341 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1.82053 6.26025 -0.103068 0.109809 0.033906 18.00585 1.82053 3.38326 0.103068 0.109809 -0.033906 8.25333 6.51141 3.33881 0.103068 -0.109809 -0.033906 10.49377 6.51141 6.21580 -0.103068 -0.109809 0.033906 18.80893 1.82355 6.87556 0.043687 -0.145540 0.115808 19.44320 1.82355 2.76795 -0.043687 -0.145540 -0.115808 9.69068 6.50839 2.72350 -0.043687 0.145540 -0.115808 9.05642 6.50839 6.83111 0.043687 0.145540 0.115808 3.66172 2.13547 3.14326 0.011320 0.017666 0.023499 15.08537 2.13547 6.41135 -0.011320 0.017666 -0.023499 24.83789 6.19647 6.45580 -0.011320 -0.017666 -0.023499 13.41424 6.19647 3.18771 0.011320 -0.017666 0.023499 22.24285 3.34217 2.85698 0.013070 -0.046258 -0.004797 16.00928 3.34217 6.78652 -0.013070 -0.046258 0.004797 6.25676 4.98977 6.74207 -0.013070 0.046258 0.004797 12.49033 4.98977 2.81254 0.013070 0.046258 -0.004797 12.92010 -0.00000 7.65548 -0.109613 -0.000000 0.101611 5.82699 -0.00000 1.89913 0.109613 -0.000000 -0.101611 12.01468 -0.00000 8.99494 0.108931 -0.000000 -0.058373 6.73241 -0.00000 0.55967 -0.108931 -0.000000 0.058373 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5248043479 eV energy without entropy= -688.5248043479 energy(sigma->0) = -688.52480435 d Force = 0.3076314E-01[ 0.253E-01, 0.363E-01] d Energy = 0.3125041E-01-0.487E-03 d Force = 0.2771531E+01[ 0.275E+01, 0.279E+01] d Ewald = 0.8239990E+01-0.547E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031250 1 .order -0.031600 -0.036685 -0.026516 (g-gl).g = 0.188E+00 g.g = 0.181E+00 gl.gl = 0.192E+00 g(Force) = 0.177E+00 g(Stress)= 0.408E-02 ortho =-0.298E-02 gamma = 0.97725 trial = 0.20601 opt step = 0.74318 (harmonic = 0.74318) maximal distance =0.03122179 next E = -688.559723 (d E = -0.06617) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1377879E-01 (-0.1509624E+01) number of electron 560.0000115 magnetization augmentation part 35.0728686 magnetization free energy = -0.676579573285E+03 energy without entropy= -0.676579573285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5933662E-02 (-0.4029411E-01) number of electron 560.0000115 magnetization augmentation part 35.1502317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0847 1.0847 free energy = -0.676585506947E+03 energy without entropy= -0.676585506947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5575853E-02 (-0.2032757E-02) number of electron 560.0000115 magnetization augmentation part 35.1664855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 1.0414 1.6704 free energy = -0.676579931094E+03 energy without entropy= -0.676579931094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1188576E-02 (-0.6694278E-03) number of electron 560.0000115 magnetization augmentation part 35.1509369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.0452 0.9705 0.9705 free energy = -0.676578742518E+03 energy without entropy= -0.676578742518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.7938113E-04 (-0.6881882E-04) number of electron 560.0000115 magnetization augmentation part 35.1509369 magnetization free energy = -0.676578663136E+03 energy without entropy= -0.676578663136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4342 2 -35.4342 3 -35.0982 4 -35.0982 5 -35.0788 6 -35.0788 7 -35.0788 8 -35.0788 9 -39.3678 10 -39.5352 11 -39.0985 12 -39.0985 13 -38.8357 14 -38.8357 15 -38.8357 16 -38.8357 17 -95.0036 18 -95.0036 19 -95.0036 20 -95.0036 21 -94.7771 22 -94.7771 23 -94.7771 24 -94.7771 25 -93.8920 26 -93.8920 27 -93.5816 28 -93.5816 29 -93.3526 30 -93.3526 31 -93.3526 32 -93.3526 33 -74.3260 34 -74.3260 35 -74.3260 36 -74.3260 37 -74.4591 38 -74.4591 39 -74.4591 40 -74.4591 41 -74.5086 42 -74.5086 43 -74.5086 44 -74.5086 45 -74.6212 46 -74.6212 47 -74.6212 48 -74.6212 49 -74.5016 50 -74.5016 51 -74.5016 52 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-0.00000 7.64134 -0.156761 -0.000000 0.062445 5.81515 -0.00000 1.89082 0.156761 -0.000000 -0.062445 12.01033 -0.00000 8.97902 0.037485 -0.000000 -0.085910 6.71260 -0.00000 0.55313 -0.037485 -0.000000 0.085910 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5520669346 eV energy without entropy= -688.5520669346 energy(sigma->0) = -688.55206693 d Force = 0.2481322E-01[-0.162E-01, 0.658E-01] d Energy = 0.2726259E-01-0.245E-02 d Force = 0.7007184E+01[ 0.687E+01, 0.715E+01] d Ewald = 0.2130466E+02-0.143E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1131366E-01 (-0.2806099E+00) number of electron 560.0000105 magnetization augmentation part 35.1293472 magnetization free energy = -0.676590056182E+03 energy without entropy= -0.676590056182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2030248E-02 (-0.6709520E-02) number of electron 560.0000105 magnetization augmentation part 35.1573986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 0.9623 free energy = -0.676592086430E+03 energy without entropy= -0.676592086430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.1106071E-02 (-0.2431116E-03) number of electron 560.0000105 magnetization augmentation part 35.1615579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 1.0321 1.7439 free energy = -0.676590980359E+03 energy without entropy= -0.676590980359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3102132E-03 (-0.1563660E-03) number of electron 560.0000105 magnetization augmentation part 35.1615579 magnetization free energy = -0.676590670145E+03 energy without entropy= -0.676590670145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4231 2 -35.4231 3 -35.0910 4 -35.0910 5 -35.0762 6 -35.0763 7 -35.0762 8 -35.0763 9 -39.3575 10 -39.5275 11 -39.0860 12 -39.0860 13 -38.8336 14 -38.8336 15 -38.8336 16 -38.8336 17 -95.0000 18 -95.0000 19 -95.0000 20 -95.0000 21 -94.7867 22 -94.7867 23 -94.7867 24 -94.7867 25 -93.8811 26 -93.8811 27 -93.5643 28 -93.5643 29 -93.3453 30 -93.3453 31 -93.3453 32 -93.3453 33 -74.3312 34 -74.3312 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0.530E+01 0.522E-13 -.881E+02 0.111E+00 0.000E+00 0.813E+01 -.220E-02 -.114E-06 -.225E-02 ----------------------------------------------------------------------------------------------- -.127E-09 -.628E-10 0.249E-09 0.436E-12 -.185E-12 0.583E-12 0.713E-14 0.155E-14 0.533E-14 0.283E-10 -.159E-10 -.255E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21174 -0.00000 4.03718 0.009242 0.000000 0.020381 5.49879 -0.00000 5.48567 -0.009242 0.000000 -0.020381 3.06141 -0.00000 8.87034 -0.014905 0.000000 -0.029397 15.64911 -0.00000 0.65251 0.014905 0.000000 0.029397 22.60204 5.10725 8.06836 -0.034209 -0.007567 0.064968 15.58057 5.10725 1.53307 0.034209 -0.007567 -0.064968 5.84453 3.23205 1.49378 0.034209 0.007567 -0.064968 12.86600 3.23205 8.02907 -0.034209 0.007567 0.064968 9.35526 -0.00000 4.76143 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.48724 4.16965 4.74178 0.000000 0.000000 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-0.020185 15.98068 3.33799 6.76574 0.034022 -0.020110 0.020185 6.24463 5.00131 6.72646 0.034022 0.020110 0.020185 12.46589 5.00131 2.79639 -0.034022 0.020110 -0.020185 12.89967 -0.00000 7.63597 -0.076888 0.000000 0.024839 5.81085 -0.00000 1.88688 0.076888 0.000000 -0.024839 12.00708 -0.00000 8.97176 0.023208 0.000000 -0.037435 6.70345 -0.00000 0.55109 -0.023208 0.000000 0.037435 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5791133287 eV energy without entropy= -688.5791133287 energy(sigma->0) = -688.57911333 d Force = 0.2512681E-01[ 0.203E-01, 0.300E-01] d Energy = 0.2704639E-01-0.192E-02 d Force = 0.3841006E+01[ 0.385E+01, 0.383E+01] d Ewald = 0.8753319E+01-0.491E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027046 1 .order -0.026982 -0.032489 -0.021475 (g-gl).g = 0.233E+00 g.g = 0.223E+00 gl.gl = 0.181E+00 g(Force) = 0.218E+00 g(Stress)= 0.517E-02 ortho =-0.224E-01 gamma = 1.28534 trial = 0.16711 opt step = 0.49293 (harmonic = 0.49293) maximal distance =0.02718416 next E = -688.599985 (d E = -0.04792) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9373067E-02 (-0.1065337E+01) number of electron 560.0000080 magnetization augmentation part 35.1148176 magnetization free energy = -0.676581607291E+03 energy without entropy= -0.676581607291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6426507E-02 (-0.2567325E-01) number of electron 560.0000080 magnetization augmentation part 35.1720861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9625 0.9625 free energy = -0.676588033798E+03 energy without entropy= -0.676588033798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4098505E-02 (-0.1054433E-02) number of electron 560.0000080 magnetization augmentation part 35.1804393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 1.0537 1.6753 free energy = -0.676583935292E+03 energy without entropy= -0.676583935292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1256076E-02 (-0.5398930E-03) number of electron 560.0000080 magnetization augmentation part 35.1737409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 2.1626 0.9769 0.9769 free energy = -0.676582679217E+03 energy without entropy= -0.676582679217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.7682117E-04 (-0.7905001E-04) number of electron 560.0000080 magnetization augmentation part 35.1737409 magnetization free energy = -0.676582602396E+03 energy without entropy= -0.676582602396E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4055 2 -35.4055 3 -35.0778 4 -35.0778 5 -35.0822 6 -35.0822 7 -35.0822 8 -35.0822 9 -39.3362 10 -39.4894 11 -39.0675 12 -39.0675 13 -38.8291 14 -38.8291 15 -38.8291 16 -38.8291 17 -94.9975 18 -94.9975 19 -94.9975 20 -94.9975 21 -94.7978 22 -94.7978 23 -94.7978 24 -94.7978 25 -93.8582 26 -93.8582 27 -93.5284 28 -93.5284 29 -93.3345 30 -93.3345 31 -93.3345 32 -93.3345 33 -74.3270 34 -74.3270 35 -74.3270 36 -74.3270 37 -74.4282 38 -74.4282 39 -74.4282 40 -74.4282 41 -74.5497 42 -74.5497 43 -74.5497 44 -74.5497 45 -74.5844 46 -74.5844 47 -74.5844 48 -74.5844 49 -74.4560 50 -74.4560 51 -74.4560 52 -74.4560 53 -74.4840 54 -74.4840 55 -74.4840 56 -74.4840 57 -74.5821 58 -74.5821 59 -74.5821 60 -74.5821 61 -74.1510 62 -74.1510 63 -74.1510 64 -74.1510 65 -76.0523 66 -76.0523 67 -75.5377 68 -75.5377 69 -75.2670 70 -75.2670 71 -75.2670 72 -75.2670 73 -74.8406 74 -74.8406 75 -74.8406 76 -74.8406 77 -75.0929 78 -75.0929 79 -75.0929 80 -75.0929 81 -75.2142 82 -75.2142 83 -75.2142 84 -75.2142 85 -75.3960 86 -75.3960 87 -39.2582 88 -39.2582 89 -39.9579 90 -39.9579 91 -38.2003 92 -38.2003 93 -39.7128 94 -39.7128 95 -38.3736 96 -38.3736 97 -38.3736 98 -38.3736 99 -38.9673 100 -38.9673 101 -38.9673 102 -38.9673 103 -38.2036 104 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2.13332 -0.00000 5.83005 -0.001387 0.000000 -0.001284 16.55302 -0.00000 3.67466 0.001387 0.000000 0.001284 22.80720 6.54356 1.39062 -0.011609 -0.011222 -0.000307 15.32916 6.54356 8.18640 0.011609 -0.011222 0.000307 5.60415 1.80199 8.15025 0.011609 0.011222 0.000307 13.08219 1.80199 1.35446 -0.011609 0.011222 -0.000307 20.14228 3.81404 8.74115 0.098081 0.077987 -0.016507 17.99409 3.81404 0.83586 -0.098081 0.077987 0.016507 8.26907 4.53151 0.79971 -0.098081 -0.077987 0.016507 10.41726 4.53151 8.70500 0.098081 -0.077987 -0.016507 20.52429 4.54730 3.98586 0.039114 -0.141390 -0.078612 17.61207 4.54730 5.59116 -0.039114 -0.141390 0.078612 7.88706 3.79825 5.55501 -0.039114 0.141390 0.078612 10.79928 3.79825 3.94970 0.039114 0.141390 -0.078612 20.39012 5.26406 6.29684 0.122060 0.101817 0.098235 17.74625 5.26406 3.28018 -0.122060 0.101817 -0.098235 8.02123 3.08148 3.24402 -0.122060 -0.101817 -0.098235 10.66511 3.08148 6.26068 0.122060 -0.101817 0.098235 20.51692 6.92284 4.51449 0.154610 -0.021391 0.056304 17.61945 6.92284 5.06253 -0.154610 -0.021391 -0.056304 7.89444 1.42271 5.02637 -0.154610 0.021391 -0.056304 10.79190 1.42271 4.47833 0.154610 0.021391 0.056304 20.10399 1.42794 9.20274 0.048838 -0.110276 -0.006234 18.03238 1.42794 0.37428 -0.048838 -0.110276 0.006234 8.30737 6.91761 0.33812 -0.048838 0.110276 0.006234 10.37897 6.91761 9.16658 0.048838 0.110276 -0.006234 20.83319 3.04486 1.60203 0.164095 -0.038765 0.027880 17.30318 3.04486 7.97499 -0.164095 -0.038765 -0.027880 7.57817 5.30069 7.93883 -0.164095 0.038765 -0.027880 11.10817 5.30069 1.56588 0.164095 0.038765 0.027880 22.44370 5.58238 5.05619 -0.217428 0.096068 0.052767 15.69267 5.58238 4.52083 0.217428 0.096068 -0.052767 5.96766 2.76317 4.48467 0.217428 -0.096068 -0.052767 12.71868 2.76317 5.02003 -0.217428 -0.096068 0.052767 3.39876 2.72755 0.18244 -0.028773 0.016008 0.050737 15.28757 2.72755 9.32226 0.028773 0.016008 -0.050737 25.01259 5.61800 9.35842 0.028773 -0.016008 -0.050737 13.12378 5.61800 0.21860 -0.028773 -0.016008 0.050737 0.64993 -0.00000 2.12276 -0.009743 0.000000 0.113082 18.03641 -0.00000 7.38194 0.009743 0.000000 -0.113082 9.66509 -0.00000 6.86768 -0.172331 0.000000 0.030318 9.02125 -0.00000 2.63702 0.172331 0.000000 -0.030318 3.63694 2.88984 6.17365 0.045714 0.184999 0.028675 15.04940 2.88984 3.33106 -0.045714 0.184999 -0.028675 24.77441 5.45571 3.36721 -0.045714 -0.184999 -0.028675 13.36195 5.45571 6.20981 0.045714 -0.184999 0.028675 19.81464 5.91949 1.55009 -0.190606 0.180994 0.111008 18.32173 5.91949 8.02693 0.190606 0.180994 -0.111008 8.59672 2.42606 7.99077 0.190606 -0.180994 -0.111008 10.08962 2.42606 1.51394 -0.190606 -0.180994 0.111008 19.34949 2.35552 6.30334 -0.136263 -0.047283 0.034476 18.78688 2.35552 3.27368 0.136263 -0.047283 -0.034476 9.06187 5.99003 3.23752 0.136263 0.047283 -0.034476 9.62447 5.99003 6.26718 -0.136263 0.047283 0.034476 3.55792 3.11980 3.23439 0.008045 -0.034416 0.005091 15.12842 3.11980 6.27031 -0.008045 -0.034416 -0.005091 24.85344 5.22575 6.30647 -0.008045 0.034416 -0.005091 13.28293 5.22575 3.27055 0.008045 0.034416 0.005091 11.95796 -0.00000 7.97855 0.040199 0.000000 0.061251 6.72837 -0.00000 1.52616 -0.040199 0.000000 -0.061251 1.62347 -0.00000 2.30128 0.044944 -0.000000 -0.061543 17.06287 -0.00000 7.20343 -0.044944 0.000000 0.061543 0.22112 -0.00000 2.99910 0.005146 0.000000 0.038627 18.46522 -0.00000 6.50561 -0.005146 -0.000000 -0.038627 10.59949 -0.00000 7.28498 -0.203957 0.000000 -0.059663 8.08684 -0.00000 2.21972 0.203957 0.000000 0.059663 9.02229 -0.00000 7.60344 0.202379 -0.000000 -0.135041 9.66405 -0.00000 1.90126 -0.202379 0.000000 0.135041 4.29946 2.56295 6.85608 -0.077350 -0.070483 -0.052485 14.38687 2.56295 2.64862 0.077350 -0.070483 0.052485 24.11189 5.78260 2.68478 0.077350 0.070483 0.052485 14.02448 5.78260 6.89224 -0.077350 0.070483 -0.052485 3.09215 2.11237 5.92347 -0.027707 -0.086217 0.018724 15.59419 2.11237 3.58124 0.027707 -0.086217 -0.018724 25.31920 6.23318 3.61739 0.027707 0.086217 -0.018724 12.81717 6.23318 5.95963 -0.027707 0.086217 0.018724 20.78934 6.07594 1.47996 0.142839 0.012568 -0.005196 17.34703 6.07594 8.09706 -0.142839 0.012568 0.005196 7.62201 2.26960 8.06090 -0.142839 -0.012568 0.005196 11.06433 2.26960 1.44381 0.142839 -0.012568 -0.005196 19.48432 6.52986 2.24403 0.100422 0.033874 -0.011200 18.65205 6.52986 7.33299 -0.100422 0.033874 0.011200 8.92704 1.81569 7.29683 -0.100422 -0.033874 0.011200 9.75930 1.81569 2.20788 0.100422 -0.033874 -0.011200 20.17881 1.83774 6.22679 -0.013507 -0.001068 0.020730 17.95756 1.83774 3.35023 0.013507 -0.001068 -0.020730 8.23254 6.50781 3.31407 0.013507 0.001068 -0.020730 10.45379 6.50781 6.19063 -0.013507 0.001068 0.020730 18.75577 1.83086 6.88137 0.112178 -0.139022 0.053525 19.38060 1.83086 2.69565 -0.112178 -0.139022 -0.053525 9.65558 6.51469 2.65949 -0.112178 0.139022 -0.053525 9.03076 6.51469 6.84522 0.112178 0.139022 0.053525 3.65358 2.14329 3.13744 0.026885 -0.017551 0.029458 15.03276 2.14329 6.36727 -0.026885 -0.017551 -0.029458 24.75777 6.20226 6.40343 -0.026885 0.017551 -0.029458 13.37859 6.20226 3.17359 0.026885 0.017551 0.029458 22.17467 3.33621 2.82306 -0.073831 -0.005982 -0.030021 15.96169 3.33621 6.75395 0.073831 -0.005982 0.030021 6.23668 5.00934 6.71780 0.073831 0.005982 0.030021 12.44966 5.00934 2.78691 -0.073831 0.005982 -0.030021 12.88387 -0.00000 7.62549 0.086318 -0.000000 -0.051140 5.80247 -0.00000 1.87922 -0.086318 0.000000 0.051140 12.00072 -0.00000 8.95760 -0.002932 0.000000 0.059362 6.68562 -0.00000 0.54711 0.002932 -0.000000 -0.059362 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6004011642 eV energy without entropy= -688.6004011642 energy(sigma->0) = -688.60040116 d Force = 0.2153570E-01[ 0.352E-02, 0.395E-01] d Energy = 0.2128784E-01 0.248E-03 d Force = 0.7546478E+01[ 0.759E+01, 0.750E+01] d Ewald = 0.1711900E+02-0.957E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2511323E-01 (-0.1881912E+00) number of electron 560.0000076 magnetization augmentation part 35.1736159 magnetization free energy = -0.676607792449E+03 energy without entropy= -0.676607792449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3077633E-02 (-0.4384665E-02) number of electron 560.0000076 magnetization augmentation part 35.1667752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 1.1044 free energy = -0.676610870082E+03 energy without entropy= -0.676610870082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.6468559E-03 (-0.1461226E-03) number of electron 560.0000076 magnetization augmentation part 35.1667752 magnetization free energy = -0.676610223226E+03 energy without entropy= -0.676610223226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4073 2 -35.4073 3 -35.0763 4 -35.0763 5 -35.0841 6 -35.0841 7 -35.0841 8 -35.0841 9 -39.3526 10 -39.4881 11 -39.0730 12 -39.0729 13 -38.8362 14 -38.8362 15 -38.8362 16 -38.8362 17 -94.9989 18 -94.9989 19 -94.9989 20 -94.9989 21 -94.8025 22 -94.8025 23 -94.8025 24 -94.8025 25 -93.8558 26 -93.8558 27 -93.5287 28 -93.5287 29 -93.3361 30 -93.3361 31 -93.3361 32 -93.3361 33 -74.3452 34 -74.3452 35 -74.3452 36 -74.3452 37 -74.4283 38 -74.4283 39 -74.4283 40 -74.4283 41 -74.5336 42 -74.5336 43 -74.5336 44 -74.5336 45 -74.6053 46 -74.6053 47 -74.6053 48 -74.6053 49 -74.4582 50 -74.4582 51 -74.4582 52 -74.4582 53 -74.4978 54 -74.4978 55 -74.4978 56 -74.4978 57 -74.5864 58 -74.5864 59 -74.5864 60 -74.5864 61 -74.1408 62 -74.1408 63 -74.1408 64 -74.1408 65 -76.0468 66 -76.0468 67 -75.5500 68 -75.5500 69 -75.2688 70 -75.2688 71 -75.2688 72 -75.2688 73 -74.8378 74 -74.8378 75 -74.8378 76 -74.8378 77 -75.0959 78 -75.0959 79 -75.0959 80 -75.0959 81 -75.2121 82 -75.2121 83 -75.2121 84 -75.2121 85 -75.3813 86 -75.3813 87 -39.2474 88 -39.2474 89 -39.9627 90 -39.9627 91 -38.2369 92 -38.2369 93 -39.7621 94 -39.7621 95 -38.3828 96 -38.3829 97 -38.3828 98 -38.3829 99 -38.9308 100 -38.9308 101 -38.9308 102 -38.9308 103 -38.1675 104 -38.1676 105 -38.1675 106 -38.1676 107 -38.7605 108 -38.7604 109 -38.7605 110 -38.7604 111 -38.7626 112 -38.7626 113 -38.7626 114 -38.7626 115 -38.9217 116 -38.9217 117 -38.9217 118 -38.9217 119 -38.7827 120 -38.7827 121 -38.7827 122 -38.7827 123 -38.4676 124 -38.4676 125 -38.4676 126 -38.4676 127 -38.8236 128 -38.8236 129 -39.0184 130 -39.0184 E-fermi : -0.3239 XC(G=0): -8.5202 alpha+bet : -7.6908 Fermi energy: -0.3239262435 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1273 2.00000 2 -28.1272 2.00000 3 -27.8166 2.00000 4 -27.8149 2.00000 5 -27.8132 2.00000 6 -27.8112 2.00000 7 -27.8086 2.00000 8 -27.8082 2.00000 9 -23.4416 2.00000 10 -23.4327 2.00000 11 -23.3721 2.00000 12 -23.3700 2.00000 13 -23.2162 2.00000 14 -23.2100 2.00000 15 -23.1543 2.00000 16 -23.1493 2.00000 17 -20.7460 2.00000 18 -20.7363 2.00000 19 -20.4206 2.00000 20 -20.4081 2.00000 21 -19.9995 2.00000 22 -19.9966 2.00000 23 -19.9011 2.00000 24 -19.8910 2.00000 25 -19.8772 2.00000 26 -19.8755 2.00000 27 -19.8690 2.00000 28 -19.8667 2.00000 29 -19.8656 2.00000 30 -19.8599 2.00000 31 -19.8299 2.00000 32 -19.7895 2.00000 33 -19.7869 2.00000 34 -19.7736 2.00000 35 -19.6360 2.00000 36 -19.6202 2.00000 37 -19.5340 2.00000 38 -19.5136 2.00000 39 -19.2603 2.00000 40 -19.2215 2.00000 41 -19.1999 2.00000 42 -19.1943 2.00000 43 -19.1803 2.00000 44 -19.1793 2.00000 45 -19.1602 2.00000 46 -19.1549 2.00000 47 -19.1416 2.00000 48 -19.1391 2.00000 49 -19.1078 2.00000 50 -19.0947 2.00000 51 -19.0760 2.00000 52 -19.0411 2.00000 53 -19.0118 2.00000 54 -18.9962 2.00000 55 -18.9758 2.00000 56 -18.9532 2.00000 57 -18.9408 2.00000 58 -18.9389 2.00000 59 -18.9202 2.00000 60 -18.9019 2.00000 61 -18.8624 2.00000 62 -18.8474 2.00000 63 -13.4619 2.00000 64 -13.4612 2.00000 65 -13.0694 2.00000 66 -13.0655 2.00000 67 -13.0509 2.00000 68 -13.0486 2.00000 69 -12.9390 2.00000 70 -12.9388 2.00000 71 -11.6481 2.00000 72 -11.6480 2.00000 73 -11.6266 2.00000 74 -11.6242 2.00000 75 -11.5981 2.00000 76 -11.5979 2.00000 77 -11.4043 2.00000 78 -11.4025 2.00000 79 -11.3589 2.00000 80 -11.3567 2.00000 81 -11.3489 2.00000 82 -11.3400 2.00000 83 -11.3397 2.00000 84 -11.3332 2.00000 85 -11.3293 2.00000 86 -11.3252 2.00000 87 -11.3167 2.00000 88 -11.3107 2.00000 89 -11.3103 2.00000 90 -11.3001 2.00000 91 -11.2941 2.00000 92 -11.2916 2.00000 93 -11.2835 2.00000 94 -11.2822 2.00000 95 -9.5615 2.00000 96 -9.3925 2.00000 97 -9.3185 2.00000 98 -9.2015 2.00000 99 -9.1543 2.00000 100 -8.9281 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2.00000 151 -5.5098 2.00000 152 -5.4692 2.00000 153 -5.4332 2.00000 154 -5.4203 2.00000 155 -5.1209 2.00000 156 -5.0470 2.00000 157 -4.9822 2.00000 158 -4.8446 2.00000 159 -4.7737 2.00000 160 -4.6725 2.00000 161 -4.6702 2.00000 162 -4.5838 2.00000 163 -4.5659 2.00000 164 -4.4814 2.00000 165 -4.3581 2.00000 166 -4.3515 2.00000 167 -4.2529 2.00000 168 -4.1536 2.00000 169 -4.0429 2.00000 170 -3.9334 2.00000 171 -3.7282 2.00000 172 -3.7092 2.00000 173 -3.6247 2.00000 174 -3.6201 2.00000 175 -3.5869 2.00000 176 -3.5606 2.00000 177 -3.5413 2.00000 178 -3.4758 2.00000 179 -3.4554 2.00000 180 -3.4234 2.00000 181 -3.4087 2.00000 182 -3.3505 2.00000 183 -3.3209 2.00000 184 -3.3140 2.00000 185 -3.2890 2.00000 186 -3.2726 2.00000 187 -3.2426 2.00000 188 -3.1905 2.00000 189 -3.1764 2.00000 190 -3.1424 2.00000 191 -3.0795 2.00000 192 -3.0734 2.00000 193 -3.0703 2.00000 194 -3.0638 2.00000 195 -3.0176 2.00000 196 -2.9706 2.00000 197 -2.9529 2.00000 198 -2.9396 2.00000 199 -2.9345 2.00000 200 -2.8897 2.00000 201 -2.8592 2.00000 202 -2.7487 2.00000 203 -2.7294 2.00000 204 -2.7245 2.00000 205 -2.6845 2.00000 206 -2.6751 2.00000 207 -2.6565 2.00000 208 -2.5897 2.00000 209 -2.5543 2.00000 210 -2.5246 2.00000 211 -2.4980 2.00000 212 -2.4523 2.00000 213 -2.4500 2.00000 214 -2.4230 2.00000 215 -2.4083 2.00000 216 -2.3987 2.00000 217 -2.3872 2.00000 218 -2.2903 2.00000 219 -2.2356 2.00000 220 -2.2262 2.00000 221 -2.1989 2.00000 222 -2.1789 2.00000 223 -2.1608 2.00000 224 -1.9886 2.00000 225 -1.9745 2.00000 226 -1.9693 2.00000 227 -1.9477 2.00000 228 -1.9127 2.00000 229 -1.7613 2.00000 230 -1.7572 2.00000 231 -1.7285 2.00000 232 -1.6810 2.00000 233 -1.6769 2.00000 234 -1.6691 2.00000 235 -1.6164 2.00000 236 -1.5927 2.00000 237 -1.5854 2.00000 238 -1.5752 2.00000 239 -1.4628 2.00000 240 -1.4533 2.00000 241 -1.4462 2.00000 242 -1.4282 2.00000 243 -1.3594 2.00000 244 -1.3259 2.00000 245 -1.3235 2.00000 246 -1.2624 2.00000 247 -1.2234 2.00000 248 -1.2197 2.00000 249 -1.1683 2.00000 250 -1.1622 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0.057667 -0.096114 0.068151 20.17459 1.83983 6.22426 -0.040854 0.015060 0.018664 17.95547 1.83983 3.34666 0.040854 0.015060 -0.018664 8.23172 6.50918 3.31188 0.040854 -0.015060 -0.018664 10.45085 6.50918 6.18948 -0.040854 -0.015060 0.018664 18.75451 1.83045 6.88265 0.068768 -0.175569 0.091024 19.37555 1.83045 2.68826 -0.068768 -0.175569 -0.091024 9.65181 6.51856 2.65348 -0.068768 0.175569 -0.091024 9.03076 6.51856 6.84788 0.068768 0.175569 0.091024 3.65341 2.14437 3.13779 0.024740 -0.019639 0.027194 15.02916 2.14437 6.36357 -0.024740 -0.019639 -0.027194 24.75291 6.20463 6.39834 -0.024740 0.019639 -0.027194 13.37715 6.20463 3.17257 0.024740 0.019639 0.027194 22.17027 3.33650 2.81891 -0.038399 -0.017230 -0.010308 15.95979 3.33650 6.75200 0.038399 -0.017230 0.010308 6.23604 5.01250 6.71722 0.038399 0.017230 0.010308 12.44652 5.01250 2.78414 -0.038399 0.017230 -0.010308 12.88237 -0.00000 7.62335 0.086702 0.000000 -0.044452 5.80019 -0.00000 1.87802 -0.086702 0.000000 0.044452 12.00027 -0.00000 8.95618 -0.001281 0.000000 0.071378 6.68229 -0.00000 0.54518 0.001281 0.000000 -0.071378 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6249209905 eV energy without entropy= -688.6249209905 energy(sigma->0) = -688.62492099 d Force = 0.2364182E-01[ 0.180E-01, 0.292E-01] d Energy = 0.2451983E-01-0.878E-03 d Force = 0.3099248E+01[ 0.307E+01, 0.313E+01] d Ewald = 0.9746830E+00 0.212E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024520 1 .order -0.024591 -0.030170 -0.019011 (g-gl).g = 0.749E-01 g.g = 0.129E+00 gl.gl = 0.223E+00 g(Force) = 0.122E+00 g(Stress)= 0.690E-02 ortho = 0.228E-02 gamma = 0.33566 trial = 0.23227 opt step = 0.62796 (harmonic = 0.62796) maximal distance =0.01201032 next E = -688.641185 (d E = -0.04078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1329449E-01 (-0.5395884E+00) number of electron 560.0000070 magnetization augmentation part 35.1673025 magnetization free energy = -0.676624164572E+03 energy without entropy= -0.676624164572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8088506E-02 (-0.1203086E-01) number of electron 560.0000070 magnetization augmentation part 35.1585962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 1.1466 free energy = -0.676632253079E+03 energy without entropy= -0.676632253079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1885626E-02 (-0.4585910E-03) number of electron 560.0000070 magnetization augmentation part 35.1554159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 1.0962 1.8439 free energy = -0.676630367452E+03 energy without entropy= -0.676630367452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.4125171E-03 (-0.1966542E-03) number of electron 560.0000070 magnetization augmentation part 35.1554159 magnetization free energy = -0.676629954935E+03 energy without entropy= -0.676629954935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4146 2 -35.4146 3 -35.0714 4 -35.0714 5 -35.0777 6 -35.0777 7 -35.0777 8 -35.0777 9 -39.3937 10 -39.4841 11 -39.0836 12 -39.0836 13 -38.8493 14 -38.8493 15 -38.8493 16 -38.8493 17 -94.9984 18 -94.9984 19 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-0.6804 2.00000 276 -0.6673 2.00000 277 -0.6662 2.00000 278 -0.6632 2.00000 279 -0.6302 2.00000 280 -0.5826 2.00000 281 4.3064 0.00000 282 5.1971 0.00000 283 5.5735 0.00000 284 5.9358 0.00000 285 6.0144 0.00000 286 6.2172 0.00000 287 6.3339 0.00000 288 6.3575 0.00000 289 6.4241 0.00000 290 6.4298 0.00000 291 6.8293 0.00000 292 6.8348 0.00000 293 6.8710 0.00000 294 7.0172 0.00000 295 7.0755 0.00000 296 7.1130 0.00000 297 7.2130 0.00000 298 7.2227 0.00000 299 7.3678 0.00000 300 7.3901 0.00000 301 7.4543 0.00000 302 7.4780 0.00000 303 7.5218 0.00000 304 7.6001 0.00000 305 7.6346 0.00000 306 7.6514 0.00000 307 7.7228 0.00000 308 7.7493 0.00000 309 7.7571 0.00000 310 7.7734 0.00000 311 7.8295 0.00000 312 7.8744 0.00000 313 7.9105 0.00000 314 7.9165 0.00000 315 7.9770 0.00000 316 8.0315 0.00000 317 8.0515 0.00000 318 8.0605 0.00000 319 8.0633 0.00000 320 8.0785 0.00000 321 8.1089 0.00000 322 8.1172 0.00000 323 8.1867 0.00000 324 8.2201 0.00000 325 8.2477 0.00000 326 8.2577 0.00000 327 8.3164 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-0.174775 -0.095292 12.80901 6.24131 5.95102 0.144657 -0.174775 0.095292 20.78324 6.08048 1.47635 -0.148414 -0.018738 0.000791 17.33608 6.08048 8.08417 0.148414 -0.018738 -0.000791 7.61449 2.27441 8.05174 0.148414 0.018738 -0.000791 11.06165 2.27441 1.44392 -0.148414 0.018738 0.000791 19.48535 6.53734 2.24741 -0.017345 0.207677 0.211488 18.63396 6.53734 7.31311 0.017345 0.207677 -0.211488 8.91237 1.81756 7.28068 0.017345 -0.207677 -0.211488 9.76377 1.81756 2.21498 -0.017345 -0.207677 0.211488 20.16742 1.84339 6.21995 -0.093672 0.046237 0.015882 17.95190 1.84339 3.34057 0.093672 0.046237 -0.015882 8.23031 6.51151 3.30814 0.093672 -0.046237 -0.015882 10.44583 6.51151 6.18752 -0.093672 -0.046237 0.015882 18.75235 1.82974 6.88483 -0.008456 -0.242813 0.160243 19.36696 1.82974 2.67569 0.008456 -0.242813 -0.160243 9.64538 6.52515 2.64326 0.008456 0.242813 -0.160243 9.03076 6.52515 6.85240 -0.008456 0.242813 0.160243 3.65311 2.14622 3.13840 0.021176 -0.023010 0.023022 15.02303 2.14622 6.35726 -0.021176 -0.023010 -0.023022 24.74461 6.20867 6.38969 -0.021176 0.023010 -0.023022 13.37470 6.20867 3.17083 0.021176 0.023010 0.023022 22.16277 3.33700 2.81184 0.020441 -0.036764 0.022458 15.95655 3.33700 6.74867 -0.020441 -0.036764 -0.022458 6.23496 5.01790 6.71625 -0.020441 0.036764 -0.022458 12.44118 5.01790 2.77942 0.020441 0.036764 0.022458 12.87982 -0.00000 7.61969 0.082583 0.000000 -0.031579 5.79632 -0.00000 1.87597 -0.082583 0.000000 0.031579 11.99951 -0.00000 8.95377 0.000597 0.000000 0.087516 6.67663 -0.00000 0.54190 -0.000597 0.000000 -0.087516 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6393716066 eV energy without entropy= -688.6393716066 energy(sigma->0) = -688.63937161 d Force = 0.1322069E-01[-0.430E-02, 0.307E-01] d Energy = 0.1445062E-01-0.123E-02 d Force = 0.5162191E+01[ 0.509E+01, 0.524E+01] d Ewald = 0.1549679E+01 0.361E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2181896E-01 (-0.1003963E+00) number of electron 560.0000069 magnetization augmentation part 35.1613428 magnetization free energy = -0.676652186412E+03 energy without entropy= -0.676652186412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8532855E-03 (-0.2092809E-02) number of electron 560.0000069 magnetization augmentation part 35.1502349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 1.0330 free energy = -0.676653039698E+03 energy without entropy= -0.676653039698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2962432E-03 (-0.8208028E-04) number of electron 560.0000069 magnetization augmentation part 35.1502349 magnetization free energy = -0.676652743455E+03 energy without entropy= -0.676652743455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4187 2 -35.4187 3 -35.0764 4 -35.0764 5 -35.0802 6 -35.0802 7 -35.0802 8 -35.0802 9 -39.4012 10 -39.4974 11 -39.0882 12 -39.0882 13 -38.8599 14 -38.8600 15 -38.8599 16 -38.8600 17 -95.0047 18 -95.0047 19 -95.0047 20 -95.0047 21 -94.8267 22 -94.8266 23 -94.8267 24 -94.8266 25 -93.8479 26 -93.8479 27 -93.5334 28 -93.5334 29 -93.3397 30 -93.3397 31 -93.3397 32 -93.3397 33 -74.3841 34 -74.3841 35 -74.3841 36 -74.3841 37 -74.4441 38 -74.4441 39 -74.4441 40 -74.4441 41 -74.5142 42 -74.5142 43 -74.5142 44 -74.5142 45 -74.6367 46 -74.6367 47 -74.6367 48 -74.6367 49 -74.4779 50 -74.4780 51 -74.4779 52 -74.4780 53 -74.5275 54 -74.5275 55 -74.5275 56 -74.5275 57 -74.5902 58 -74.5902 59 -74.5902 60 -74.5902 61 -74.1326 62 -74.1326 63 -74.1326 64 -74.1326 65 -76.0373 66 -76.0373 67 -75.5825 68 -75.5825 69 -75.2728 70 -75.2728 71 -75.2728 72 -75.2728 73 -74.8294 74 -74.8294 75 -74.8294 76 -74.8294 77 -75.1143 78 -75.1143 79 -75.1143 80 -75.1143 81 -75.2047 82 -75.2047 83 -75.2047 84 -75.2047 85 -75.3376 86 -75.3376 87 -39.2272 88 -39.2272 89 -39.9534 90 -39.9534 91 -38.3119 92 -38.3119 93 -39.8312 94 -39.8312 95 -38.3900 96 -38.3901 97 -38.3900 98 -38.3901 99 -38.8926 100 -38.8926 101 -38.8926 102 -38.8926 103 -38.1131 104 -38.1132 105 -38.1131 106 -38.1132 107 -38.7857 108 -38.7856 109 -38.7857 110 -38.7856 111 -38.7688 112 -38.7688 113 -38.7688 114 -38.7688 115 -38.9420 116 -38.9420 117 -38.9420 118 -38.9420 119 -38.7787 120 -38.7787 121 -38.7787 122 -38.7787 123 -38.4441 124 -38.4441 125 -38.4441 126 -38.4441 127 -38.7861 128 -38.7861 129 -38.9870 130 -38.9870 E-fermi : -0.3257 XC(G=0): -8.5174 alpha+bet : -7.6852 Fermi energy: -0.3256852863 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1388 2.00000 2 -28.1388 2.00000 3 -27.8146 2.00000 4 -27.8130 2.00000 5 -27.8112 2.00000 6 -27.8095 2.00000 7 -27.8048 2.00000 8 -27.8046 2.00000 9 -23.4549 2.00000 10 -23.4459 2.00000 11 -23.3865 2.00000 12 -23.3842 2.00000 13 -23.2155 2.00000 14 -23.2093 2.00000 15 -23.1533 2.00000 16 -23.1483 2.00000 17 -20.7394 2.00000 18 -20.7298 2.00000 19 -20.4571 2.00000 20 -20.4436 2.00000 21 -19.9885 2.00000 22 -19.9857 2.00000 23 -19.9129 2.00000 24 -19.8852 2.00000 25 -19.8822 2.00000 26 -19.8655 2.00000 27 -19.8636 2.00000 28 -19.8577 2.00000 29 -19.8518 2.00000 30 -19.8508 2.00000 31 -19.8457 2.00000 32 -19.8027 2.00000 33 -19.7755 2.00000 34 -19.7651 2.00000 35 -19.6238 2.00000 36 -19.6090 2.00000 37 -19.5320 2.00000 38 -19.5120 2.00000 39 -19.2891 2.00000 40 -19.2451 2.00000 41 -19.2133 2.00000 42 -19.2010 2.00000 43 -19.1959 2.00000 44 -19.1748 2.00000 45 -19.1735 2.00000 46 -19.1540 2.00000 47 -19.1334 2.00000 48 -19.1326 2.00000 49 -19.1246 2.00000 50 -19.1064 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2.00000 101 -8.9434 2.00000 102 -8.8233 2.00000 103 -8.5567 2.00000 104 -8.5372 2.00000 105 -8.4618 2.00000 106 -8.4360 2.00000 107 -7.9633 2.00000 108 -7.9443 2.00000 109 -7.9336 2.00000 110 -7.8773 2.00000 111 -7.8085 2.00000 112 -7.8051 2.00000 113 -7.7757 2.00000 114 -7.7106 2.00000 115 -7.6883 2.00000 116 -7.6717 2.00000 117 -7.6656 2.00000 118 -7.6587 2.00000 119 -7.6571 2.00000 120 -7.5929 2.00000 121 -7.5050 2.00000 122 -7.4596 2.00000 123 -7.4504 2.00000 124 -7.4001 2.00000 125 -7.1457 2.00000 126 -7.0642 2.00000 127 -7.0152 2.00000 128 -7.0074 2.00000 129 -6.8566 2.00000 130 -6.7971 2.00000 131 -6.7397 2.00000 132 -6.7110 2.00000 133 -6.6647 2.00000 134 -6.6552 2.00000 135 -6.6460 2.00000 136 -6.5530 2.00000 137 -6.5063 2.00000 138 -6.4577 2.00000 139 -6.3925 2.00000 140 -6.3607 2.00000 141 -6.3441 2.00000 142 -6.3013 2.00000 143 -6.2528 2.00000 144 -6.2460 2.00000 145 -6.0885 2.00000 146 -6.0716 2.00000 147 -5.8996 2.00000 148 -5.8409 2.00000 149 -5.6654 2.00000 150 -5.6624 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2.00000 201 -2.8643 2.00000 202 -2.7582 2.00000 203 -2.7388 2.00000 204 -2.7280 2.00000 205 -2.6923 2.00000 206 -2.6797 2.00000 207 -2.6567 2.00000 208 -2.5943 2.00000 209 -2.5578 2.00000 210 -2.5325 2.00000 211 -2.5026 2.00000 212 -2.4523 2.00000 213 -2.4458 2.00000 214 -2.4333 2.00000 215 -2.4122 2.00000 216 -2.4058 2.00000 217 -2.3957 2.00000 218 -2.2973 2.00000 219 -2.2335 2.00000 220 -2.2215 2.00000 221 -2.1946 2.00000 222 -2.1834 2.00000 223 -2.1734 2.00000 224 -1.9855 2.00000 225 -1.9738 2.00000 226 -1.9684 2.00000 227 -1.9481 2.00000 228 -1.9117 2.00000 229 -1.7661 2.00000 230 -1.7479 2.00000 231 -1.7268 2.00000 232 -1.6850 2.00000 233 -1.6775 2.00000 234 -1.6736 2.00000 235 -1.6256 2.00000 236 -1.6010 2.00000 237 -1.5869 2.00000 238 -1.5776 2.00000 239 -1.4646 2.00000 240 -1.4568 2.00000 241 -1.4486 2.00000 242 -1.4311 2.00000 243 -1.3599 2.00000 244 -1.3281 2.00000 245 -1.3276 2.00000 246 -1.2657 2.00000 247 -1.2247 2.00000 248 -1.2215 2.00000 249 -1.1715 2.00000 250 -1.1690 2.00000 251 -1.1488 2.00000 252 -1.1329 2.00000 253 -1.1314 2.00000 254 -1.0934 2.00000 255 -1.0649 2.00000 256 -1.0385 2.00000 257 -1.0367 2.00000 258 -1.0009 2.00000 259 -0.9909 2.00000 260 -0.9811 2.00000 261 -0.9781 2.00000 262 -0.9732 2.00000 263 -0.9437 2.00000 264 -0.9173 2.00000 265 -0.8738 2.00000 266 -0.8712 2.00000 267 -0.8680 2.00000 268 -0.8429 2.00000 269 -0.8290 2.00000 270 -0.8230 2.00000 271 -0.8138 2.00000 272 -0.8067 2.00000 273 -0.7963 2.00000 274 -0.7703 2.00000 275 -0.6822 2.00000 276 -0.6701 2.00000 277 -0.6690 2.00000 278 -0.6688 2.00000 279 -0.6320 2.00000 280 -0.5886 2.00000 281 4.3037 0.00000 282 5.1963 0.00000 283 5.5726 0.00000 284 5.9340 0.00000 285 6.0121 0.00000 286 6.2130 0.00000 287 6.3261 0.00000 288 6.3563 0.00000 289 6.4224 0.00000 290 6.4289 0.00000 291 6.8262 0.00000 292 6.8312 0.00000 293 6.8607 0.00000 294 7.0133 0.00000 295 7.0720 0.00000 296 7.1089 0.00000 297 7.2109 0.00000 298 7.2181 0.00000 299 7.3604 0.00000 300 7.3859 0.00000 301 7.4488 0.00000 302 7.4775 0.00000 303 7.5201 0.00000 304 7.5939 0.00000 305 7.6307 0.00000 306 7.6497 0.00000 307 7.7210 0.00000 308 7.7470 0.00000 309 7.7534 0.00000 310 7.7651 0.00000 311 7.8282 0.00000 312 7.8706 0.00000 313 7.9071 0.00000 314 7.9116 0.00000 315 7.9748 0.00000 316 8.0213 0.00000 317 8.0455 0.00000 318 8.0515 0.00000 319 8.0567 0.00000 320 8.0744 0.00000 321 8.1039 0.00000 322 8.1146 0.00000 323 8.1838 0.00000 324 8.2213 0.00000 325 8.2424 0.00000 326 8.2511 0.00000 327 8.3125 0.00000 328 8.3297 0.00000 329 8.3403 0.00000 330 8.4679 0.00000 331 8.4750 0.00000 332 8.4865 0.00000 333 8.5331 0.00000 334 8.5425 0.00000 335 8.6353 0.00000 336 8.6443 0.00000 337 8.6773 0.00000 338 8.6909 0.00000 339 8.7126 0.00000 340 8.7198 0.00000 341 8.7567 0.00000 342 8.8015 0.00000 343 8.8166 0.00000 344 8.8364 0.00000 345 8.8961 0.00000 346 8.9120 0.00000 347 8.9217 0.00000 348 8.9864 0.00000 349 8.9968 0.00000 350 9.0360 0.00000 351 9.0666 0.00000 352 9.0857 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1388 2.00000 2 -28.1388 2.00000 3 -27.8140 2.00000 4 -27.8140 2.00000 5 -27.8102 2.00000 6 -27.8102 2.00000 7 -27.8047 2.00000 8 -27.8047 2.00000 9 -23.4540 2.00000 10 -23.4468 2.00000 11 -23.3875 2.00000 12 -23.3832 2.00000 13 -23.2161 2.00000 14 -23.2088 2.00000 15 -23.1528 2.00000 16 -23.1488 2.00000 17 -20.7394 2.00000 18 -20.7298 2.00000 19 -20.4570 2.00000 20 -20.4436 2.00000 21 -19.9872 2.00000 22 -19.9870 2.00000 23 -19.9092 2.00000 24 -19.8975 2.00000 25 -19.8738 2.00000 26 -19.8734 2.00000 27 -19.8593 2.00000 28 -19.8548 2.00000 29 -19.8521 2.00000 30 -19.8434 2.00000 31 -19.8414 2.00000 32 -19.8190 2.00000 33 -19.7697 2.00000 34 -19.7655 2.00000 35 -19.6237 2.00000 36 -19.6081 2.00000 37 -19.5317 2.00000 38 -19.5127 2.00000 39 -19.2895 2.00000 40 -19.2477 2.00000 41 -19.2147 2.00000 42 -19.2005 2.00000 43 -19.1887 2.00000 44 -19.1776 2.00000 45 -19.1730 2.00000 46 -19.1544 2.00000 47 -19.1350 2.00000 48 -19.1305 2.00000 49 -19.1216 2.00000 50 -19.1094 2.00000 51 -19.1041 2.00000 52 -19.0568 2.00000 53 -19.0358 2.00000 54 -19.0250 2.00000 55 -18.9920 2.00000 56 -18.9669 2.00000 57 -18.9644 2.00000 58 -18.9619 2.00000 59 -18.9019 2.00000 60 -18.8857 2.00000 61 -18.8445 2.00000 62 -18.8285 2.00000 63 -13.4534 2.00000 64 -13.4531 2.00000 65 -13.0700 2.00000 66 -13.0687 2.00000 67 -13.0524 2.00000 68 -13.0517 2.00000 69 -12.9423 2.00000 70 -12.9412 2.00000 71 -11.6605 2.00000 72 -11.6599 2.00000 73 -11.6380 2.00000 74 -11.6371 2.00000 75 -11.6082 2.00000 76 -11.6080 2.00000 77 -11.3997 2.00000 78 -11.3995 2.00000 79 -11.3545 2.00000 80 -11.3545 2.00000 81 -11.3442 2.00000 82 -11.3439 2.00000 83 -11.3359 2.00000 84 -11.3351 2.00000 85 -11.3238 2.00000 86 -11.3233 2.00000 87 -11.3122 2.00000 88 -11.3122 2.00000 89 -11.3003 2.00000 90 -11.2999 2.00000 91 -11.2931 2.00000 92 -11.2931 2.00000 93 -11.2798 2.00000 94 -11.2794 2.00000 95 -9.5394 2.00000 96 -9.4593 2.00000 97 -9.2964 2.00000 98 -9.2234 2.00000 99 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-.287E-10 0.411E-10 0.479E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19240 -0.00000 4.02574 0.022151 -0.000000 0.007701 5.48106 -0.00000 5.46718 -0.022151 -0.000000 -0.007701 3.04744 -0.00000 8.85040 -0.011396 -0.000000 -0.018020 15.62602 -0.00000 0.64253 0.011396 -0.000000 0.018020 22.55286 5.11756 8.04545 -0.015488 0.005847 0.043548 15.56283 5.11756 1.50868 0.015488 0.005847 -0.043548 5.84172 3.24023 1.47808 0.015488 -0.005847 -0.043548 12.83174 3.24023 8.01485 -0.015488 -0.005847 0.043548 9.33673 -0.00000 4.74646 0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.47617 4.17889 4.73116 0.000000 -0.000000 -0.000000 14.19729 4.17889 4.76176 0.000000 -0.000000 -0.000000 19.23350 4.16810 2.38733 -0.001017 -0.010408 0.060995 18.88219 4.16810 7.16680 0.001017 -0.010408 -0.060995 9.16108 4.18969 7.13620 0.001017 0.010408 -0.060995 9.51238 4.18969 2.35673 -0.001017 0.010408 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1.81692 2.21772 -0.002455 -0.170368 0.174807 20.16419 1.84530 6.21735 -0.071879 0.036692 0.008671 17.95150 1.84530 3.33678 0.071879 0.036692 -0.008671 8.23038 6.51249 3.30618 0.071879 -0.036692 -0.008671 10.44308 6.51249 6.18674 -0.071879 -0.036692 0.008671 18.75172 1.82806 6.88616 0.012628 -0.212459 0.130537 19.36397 1.82806 2.66797 -0.012628 -0.212459 -0.130537 9.64285 6.52973 2.63737 -0.012628 0.212459 -0.130537 9.03061 6.52973 6.85556 0.012628 0.212459 0.130537 3.65304 2.14698 3.13894 0.017550 -0.015496 0.021016 15.02042 2.14698 6.35398 -0.017550 -0.015496 -0.021016 24.74154 6.21081 6.38458 -0.017550 0.015496 -0.021016 13.37415 6.21081 3.16954 0.017550 0.015496 0.021016 22.16045 3.33711 2.80743 0.025659 -0.041675 0.022320 15.95524 3.33711 6.74670 -0.025659 -0.041675 -0.022320 6.23412 5.02067 6.71610 -0.025659 0.041675 -0.022320 12.43934 5.02067 2.77683 0.025659 0.041675 0.022320 12.87921 -0.00000 7.61789 0.065826 -0.000000 -0.018655 5.79425 -0.00000 1.87504 -0.065826 -0.000000 0.018655 11.99905 -0.00000 8.95347 0.003594 -0.000000 0.068023 6.67441 -0.00000 0.53946 -0.003594 -0.000000 -0.068023 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6573085102 eV energy without entropy= -688.6573085102 energy(sigma->0) = -688.65730851 d Force = 0.1689198E-01[ 0.156E-01, 0.182E-01] d Energy = 0.1793690E-01-0.104E-02 d Force = 0.1683749E+01[ 0.168E+01, 0.168E+01] d Ewald =-0.1549883E+01 0.323E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017937 1 .order -0.017934 -0.019299 -0.016569 (g-gl).g = 0.184E+00 g.g = 0.170E+00 gl.gl = 0.129E+00 g(Force) = 0.164E+00 g(Stress)= 0.645E-02 ortho =-0.890E-02 gamma = 1.42781 trial = 0.12245 opt step = 0.48979 (harmonic = 0.86556) maximal distance =0.01756444 next E = -688.707583 (d E = -0.06821) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4214159E-01 (-0.8959934E+00) number of electron 560.0000069 magnetization augmentation part 35.1640217 magnetization free energy = -0.676695181284E+03 energy without entropy= -0.676695181284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6983308E-02 (-0.1789353E-01) number of electron 560.0000069 magnetization augmentation part 35.1308334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.0258 free energy = -0.676702164592E+03 energy without entropy= -0.676702164592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2610662E-02 (-0.8300183E-03) number of electron 560.0000069 magnetization augmentation part 35.1250726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 1.1105 1.5952 free energy = -0.676699553930E+03 energy without entropy= -0.676699553930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.8135699E-03 (-0.3407673E-03) number of electron 560.0000069 magnetization augmentation part 35.1250726 magnetization free energy = -0.676698740360E+03 energy without entropy= -0.676698740360E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4129 2 -35.4129 3 -35.0876 4 -35.0876 5 -35.0784 6 -35.0784 7 -35.0784 8 -35.0784 9 -39.4087 10 -39.5540 11 -39.0982 12 -39.0982 13 -38.8963 14 -38.8963 15 -38.8963 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.09675 1125.09675 1125.09675 Ewald -4947.27981 -7841.41167 -7810.71859 0.00000 -0.00000 297.18477 Hartree 6009.52585 4046.03105 4297.62857 0.00002 0.00001 250.37355 E(xc) -2506.78640 -2512.40634 -2512.55603 0.00016 0.00001 0.55928 Local -9238.41207 -4599.66419 -4892.32291 0.00202 0.00004 -557.12315 n-local -684.25001 -688.04408 -694.38702 0.00103 -0.00443 -0.11775 augment 152.75605 166.11827 165.60756 -0.00062 0.00007 1.34828 Kinetic 10104.45674 10315.38855 10336.42893 0.06573 0.00285 6.45204 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.96492 -13.13887 -14.10926 -0.00000 0.00000 0.09431 ------------------------------------------------------------------------------------- Total 2.14217 -2.03054 0.66800 0.00000 0.00000 -1.22867 in kB 2.23630 -2.11976 0.69735 0.00000 0.00000 -1.28265 external pressure = 0.27 kB 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0.008563 0.015523 15.01262 2.14925 6.34416 -0.006033 0.008563 -0.015523 24.73232 6.21722 6.36928 -0.006033 -0.008563 -0.015523 13.37251 6.21722 3.16568 0.006033 -0.008563 0.015523 22.15351 3.33746 2.79419 0.038842 -0.055945 0.019677 15.95132 3.33746 6.74076 -0.038842 -0.055945 -0.019677 6.23162 5.02901 6.71564 -0.038842 0.055945 -0.019677 12.43381 5.02901 2.76907 0.038842 0.055945 0.019677 12.87736 -0.00000 7.61248 0.005890 0.000000 0.020040 5.78806 -0.00000 1.87224 -0.005890 0.000000 -0.020040 11.99765 -0.00000 8.95257 0.009075 0.000000 -0.000276 6.66777 -0.00000 0.53215 -0.009075 0.000000 0.000276 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6887501702 eV energy without entropy= -688.6887501702 energy(sigma->0) = -688.68875017 d Force = 0.3040420E-01[ 0.139E-01, 0.469E-01] d Energy = 0.3144166E-01-0.104E-02 d Force = 0.5049020E+01[ 0.504E+01, 0.505E+01] d Ewald =-0.4640633E+01 0.969E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.6918285E-02 (-0.1147599E+00) number of electron 560.0000068 magnetization augmentation part 35.1352081 magnetization free energy = -0.676706472215E+03 energy without entropy= -0.676706472215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8932341E-03 (-0.2409481E-02) number of electron 560.0000068 magnetization augmentation part 35.1236434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0435 1.0435 free energy = -0.676707365449E+03 energy without entropy= -0.676707365449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3645133E-03 (-0.9573591E-04) number of electron 560.0000068 magnetization augmentation part 35.1236434 magnetization free energy = -0.676707000936E+03 energy without entropy= -0.676707000936E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4118 2 -35.4118 3 -35.0943 4 -35.0943 5 -35.0795 6 -35.0795 7 -35.0795 8 -35.0795 9 -39.4106 10 -39.5768 11 -39.0995 12 -39.0995 13 -38.9102 14 -38.9102 15 -38.9102 16 -38.9102 17 -95.0143 18 -95.0144 19 -95.0143 20 -95.0144 21 -94.8563 22 -94.8563 23 -94.8563 24 -94.8563 25 -93.8430 26 -93.8430 27 -93.5287 28 -93.5287 29 -93.3364 30 -93.3364 31 -93.3364 32 -93.3364 33 -74.4065 34 -74.4065 35 -74.4065 36 -74.4065 37 -74.5081 38 -74.5081 39 -74.5081 40 -74.5081 41 -74.5281 42 -74.5281 43 -74.5281 44 -74.5281 45 -74.6384 46 -74.6384 47 -74.6384 48 -74.6384 49 -74.5525 50 -74.5525 51 -74.5525 52 -74.5525 53 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-.117E-10 -.104E-09 0.165E-09 0.311E-13 0.105E-12 -.995E-13 -.186E-13 -.355E-14 0.711E-14 -.374E-10 -.222E-10 -.116E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18927 -0.00000 4.01974 0.019733 0.000000 0.004273 5.47328 -0.00000 5.46205 -0.019733 0.000000 -0.004273 3.03879 -0.00000 8.84809 0.011968 0.000000 -0.010359 15.62376 -0.00000 0.63370 -0.011968 0.000000 0.010359 22.53841 5.12444 8.03619 0.000679 0.011684 0.030194 15.56254 5.12444 1.49193 -0.000679 0.011684 -0.030194 5.84334 3.24513 1.46876 -0.000679 -0.011684 -0.030194 12.81921 3.24513 8.01303 0.000679 -0.011684 0.030194 9.33128 -0.00000 4.74089 -0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.47168 4.18478 4.72931 -0.000000 0.000000 -0.000000 14.19088 4.18478 4.75248 -0.000000 0.000000 -0.000000 19.22700 4.16988 2.37709 -0.002045 0.075232 0.012627 18.87395 4.16988 7.15102 0.002045 0.075232 -0.012627 9.15475 4.19969 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7.61055 -0.011845 0.000000 0.034058 5.78585 -0.00000 1.87124 0.011845 0.000000 -0.034058 11.99715 -0.00000 8.95225 0.012991 0.000000 -0.020150 6.66540 -0.00000 0.52954 -0.012991 0.000000 0.020150 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6918131220 eV energy without entropy= -688.6918131220 energy(sigma->0) = -688.69181312 d Force = 0.3670068E-02[ 0.236E-02, 0.498E-02] d Energy = 0.3062952E-02 0.607E-03 d Force = 0.1799050E+01[ 0.180E+01, 0.180E+01] d Ewald =-0.1655074E+01 0.345E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1474511E-01 (-0.1044404E+00) number of electron 560.0000067 magnetization augmentation part 35.1364409 magnetization free energy = -0.676722110557E+03 energy without entropy= -0.676722110557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1404732E-02 (-0.2618078E-02) number of electron 560.0000067 magnetization augmentation part 35.1312176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0868 1.0868 free energy = -0.676723515288E+03 energy without entropy= -0.676723515288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3728628E-03 (-0.1035293E-03) number of electron 560.0000067 magnetization augmentation part 35.1312176 magnetization free energy = -0.676723142425E+03 energy without entropy= -0.676723142425E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.000542 3.03753 -0.00000 8.84737 0.008664 -0.000000 -0.010214 15.62640 -0.00000 0.63114 -0.008664 -0.000000 0.010214 22.54024 5.12432 8.03312 0.006705 0.012310 0.027964 15.56546 5.12432 1.48789 -0.006705 0.012310 -0.027964 5.84458 3.24492 1.46664 -0.006705 -0.012310 -0.027964 12.81935 3.24492 8.01187 0.006705 -0.012310 0.027964 9.33196 -0.00000 4.73926 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.47152 4.18462 4.72863 0.000000 -0.000000 0.000000 14.19241 4.18462 4.74988 0.000000 -0.000000 0.000000 19.22974 4.16998 2.37403 0.006828 0.070153 0.001948 18.87596 4.16998 7.14698 -0.006828 0.070153 -0.001948 9.15508 4.19926 7.12573 -0.006828 -0.070153 -0.001948 9.50885 4.19926 2.35278 0.006828 -0.070153 0.001948 20.93103 5.58279 4.91978 0.094277 0.061597 0.038785 17.17467 5.58279 4.60122 -0.094277 0.061597 -0.038785 7.45378 2.78644 4.57998 -0.094277 -0.061597 -0.038785 11.21015 2.78644 4.89854 0.094277 -0.061597 0.038785 16.73998 2.76023 9.32327 -0.034020 0.045749 -0.033687 21.36572 2.76023 0.19774 0.034020 0.045749 0.033687 11.64483 5.60900 0.17649 0.034020 -0.045749 0.033687 7.01910 5.60900 9.30202 -0.034020 -0.045749 -0.033687 3.86443 -0.00000 2.62861 -0.031862 -0.000000 0.000840 14.79950 -0.00000 6.84990 0.031862 -0.000000 -0.000840 2.11383 -0.00000 5.82549 0.014509 -0.000000 0.008263 16.55010 -0.00000 3.65302 -0.014509 -0.000000 -0.008263 22.79493 6.56398 1.35786 -0.006068 -0.016760 0.025899 15.31077 6.56398 8.16314 0.006068 -0.016760 -0.025899 5.58989 1.80526 8.14190 0.006068 0.016760 -0.025899 13.07404 1.80526 1.33662 -0.006068 0.016760 0.025899 20.12457 3.82579 8.71429 -0.018968 -0.070847 0.026102 17.98113 3.82579 0.80671 0.018968 -0.070847 -0.026102 8.26024 4.54345 0.78547 0.018968 0.070847 -0.026102 10.40369 4.54345 8.69304 -0.018968 0.070847 0.026102 20.51279 4.55772 3.95231 -0.015397 0.034181 0.065281 17.59291 4.55772 5.56870 0.015397 0.034181 -0.065281 7.87202 3.81151 5.54745 0.015397 -0.034181 -0.065281 10.79191 3.81151 3.93106 -0.015397 -0.034181 0.065281 20.38225 5.29785 6.27013 -0.085461 -0.032221 -0.027760 17.72345 5.29785 3.25088 0.085461 -0.032221 0.027760 8.00256 3.07139 3.22963 0.085461 0.032221 0.027760 10.66136 3.07139 6.24888 -0.085461 0.032221 -0.027760 20.51416 6.94783 4.47899 -0.085441 -0.006112 -0.028764 17.59153 6.94783 5.04202 0.085441 -0.006112 0.028764 7.87065 1.42141 5.02077 0.085441 0.006112 0.028764 10.79328 1.42141 4.45774 -0.085441 0.006112 -0.028764 20.08526 1.42473 9.17574 -0.029924 0.077192 0.015535 18.02043 1.42473 0.34527 0.029924 0.077192 -0.015535 8.29955 6.94451 0.32402 0.029924 -0.077192 -0.015535 10.36438 6.94451 9.15449 -0.029924 -0.077192 0.015535 20.83592 3.04793 1.57725 -0.021276 -0.006444 -0.090155 17.26978 3.04793 7.94376 0.021276 -0.006444 0.090155 7.54890 5.32130 7.92251 0.021276 0.006444 0.090155 11.11503 5.32130 1.55600 -0.021276 0.006444 -0.090155 22.41996 5.60806 5.02709 0.115476 -0.038309 -0.030271 15.68573 5.60806 4.49392 -0.115476 -0.038309 0.030271 5.96485 2.76118 4.47267 -0.115476 0.038309 0.030271 12.69908 2.76118 5.00584 0.115476 0.038309 -0.030271 3.39517 2.73148 0.18213 0.010920 -0.003997 -0.006851 15.26876 2.73148 9.29638 -0.010920 -0.003997 0.006851 24.98964 5.63775 9.31763 -0.010920 0.003997 0.006851 13.11606 5.63775 0.20338 0.010920 0.003997 -0.006851 0.64716 -0.00000 2.13949 -0.001793 -0.000000 0.036129 18.01676 -0.00000 7.33902 0.001793 -0.000000 -0.036129 9.63669 -0.00000 6.84033 -0.081616 -0.000000 -0.061493 9.02724 -0.00000 2.63818 0.081616 -0.000000 0.061493 3.62180 2.90680 6.17074 0.005758 0.018975 0.021746 15.04213 2.90680 3.30778 -0.005758 0.018975 -0.021746 24.76302 5.46243 3.32902 -0.005758 -0.018975 -0.021746 13.34268 5.46243 6.19198 0.005758 -0.018975 0.021746 19.79355 5.95820 1.53327 0.023672 0.011264 0.102838 18.31215 5.95820 7.98774 -0.023672 0.011264 -0.102838 8.59126 2.41104 7.96649 -0.023672 -0.011264 -0.102838 10.07267 2.41104 1.51202 0.023672 -0.011264 0.102838 19.31201 2.35213 6.28578 -0.053333 -0.078738 0.058454 18.79369 2.35213 3.23523 0.053333 -0.078738 -0.058454 9.07280 6.01710 3.21398 0.053333 0.078738 -0.058454 9.59113 6.01710 6.26453 -0.053333 0.078738 0.058454 3.54691 3.12619 3.23235 0.004922 -0.000654 0.005429 15.11702 3.12619 6.24616 -0.004922 -0.000654 -0.005429 24.83790 5.24304 6.26741 -0.004922 0.000654 -0.005429 13.26780 5.24304 3.25360 0.004922 0.000654 0.005429 11.95347 -0.00000 7.97075 0.018552 -0.000000 -0.003897 6.71046 -0.00000 1.50776 -0.018552 -0.000000 0.003897 1.62516 -0.00000 2.29933 0.025023 -0.000000 -0.030981 17.03877 -0.00000 7.17918 -0.025023 -0.000000 0.030981 0.23425 -0.00000 3.02398 0.034928 -0.000000 0.034721 18.42968 -0.00000 6.45453 -0.034928 -0.000000 -0.034721 10.56044 -0.00000 7.25792 0.050760 -0.000000 -0.020590 8.10348 -0.00000 2.22059 -0.050760 -0.000000 0.020590 9.00758 -0.00000 7.58283 0.017167 -0.000000 -0.017469 9.65635 -0.00000 1.89569 -0.017167 -0.000000 0.017469 4.28612 2.56841 6.84661 -0.054596 -0.009488 -0.033575 14.37780 2.56841 2.63190 0.054596 -0.009488 0.033575 24.09869 5.80082 2.65315 0.054596 0.009488 0.033575 14.00701 5.80082 6.86786 -0.054596 0.009488 -0.033575 3.08378 2.12251 5.91743 -0.003104 0.022585 0.007991 15.58015 2.12251 3.56108 0.003104 0.022585 -0.007991 25.30104 6.24673 3.58233 0.003104 -0.022585 -0.007991 12.80466 6.24673 5.93868 -0.003104 -0.022585 0.007991 20.77670 6.08681 1.46020 -0.031530 0.020751 -0.019974 17.32900 6.08681 8.06081 0.031530 0.020751 0.019974 7.60811 2.28242 8.03956 0.031530 -0.020751 0.019974 11.05581 2.28242 1.43895 -0.031530 -0.020751 -0.019974 19.49512 6.55589 2.25083 0.065738 0.016649 0.014753 18.61058 6.55589 7.27018 -0.065738 0.016649 -0.014753 8.88970 1.81335 7.24893 -0.065738 -0.016649 -0.014753 9.77423 1.81335 2.22958 0.065738 -0.016649 0.014753 20.15293 1.85369 6.20317 -0.006561 0.011158 -0.023300 17.95277 1.85369 3.31784 0.006561 0.011158 0.023300 8.23189 6.51554 3.29659 0.006561 -0.011158 0.023300 10.43204 6.51554 6.18192 -0.006561 -0.011158 -0.023300 18.75295 1.81899 6.89051 0.064936 -0.111471 0.039892 19.35274 1.81899 2.63050 -0.064936 -0.111471 -0.039892 9.63186 6.55025 2.60925 -0.064936 0.111471 -0.039892 9.03207 6.55025 6.86926 0.064936 0.111471 0.039892 3.65313 2.15015 3.14121 0.003250 -0.001201 0.010947 15.01080 2.15015 6.33730 -0.003250 -0.001201 -0.010947 24.73168 6.21908 6.35855 -0.003250 0.001201 -0.010947 13.37401 6.21908 3.16246 0.003250 0.001201 0.010947 22.15442 3.33624 2.78517 0.013193 -0.052856 0.002354 15.95128 3.33624 6.73584 -0.013193 -0.052856 -0.002354 6.23040 5.03300 6.71459 -0.013193 0.052856 -0.002354 12.43353 5.03300 2.76392 0.013193 0.052856 0.002354 12.87809 -0.00000 7.60869 -0.004643 -0.000000 0.031378 5.78584 -0.00000 1.86982 0.004643 -0.000000 -0.031378 11.99858 -0.00000 8.95071 0.014043 -0.000000 -0.012648 6.66535 -0.00000 0.52780 -0.014043 -0.000000 0.012648 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7065878787 eV energy without entropy= -688.7065878787 energy(sigma->0) = -688.70658788 d Force = 0.1402025E-01[ 0.951E-02, 0.185E-01] d Energy = 0.1477476E-01-0.755E-03 d Force =-0.4534764E+01[-0.456E+01,-0.450E+01] d Ewald =-0.5530454E+01 0.996E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014775 1 .order -0.015092 -0.019513 -0.010671 (g-gl).g = 0.506E-01 g.g = 0.840E-01 gl.gl = 0.170E+00 g(Force) = 0.780E-01 g(Stress)= 0.598E-02 ortho = 0.128E-01 gamma = 0.29729 trial = 0.22214 opt step = 0.49023 (harmonic = 0.49023) maximal distance =0.00823875 next E = -688.713344 (d E = -0.02153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5662397E-02 (-0.1511876E+00) number of electron 560.0000067 magnetization augmentation part 35.1475414 magnetization free energy = -0.676729177686E+03 energy without entropy= -0.676729177686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1905170E-02 (-0.3709551E-02) number of electron 560.0000067 magnetization augmentation part 35.1402409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 1.1091 free energy = -0.676731082856E+03 energy without entropy= -0.676731082856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.5464993E-03 (-0.1612626E-03) number of electron 560.0000067 magnetization augmentation part 35.1402409 magnetization free energy = -0.676730536357E+03 energy without entropy= -0.676730536357E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4057 2 -35.4057 3 -35.0987 4 -35.0987 5 -35.0923 6 -35.0923 7 -35.0923 8 -35.0923 9 -39.3830 10 -39.5832 11 -39.1072 12 -39.1072 13 -38.9340 14 -38.9340 15 -38.9340 16 -38.9340 17 -95.0235 18 -95.0235 19 -95.0235 20 -95.0235 21 -94.8483 22 -94.8483 23 -94.8483 24 -94.8483 25 -93.8421 26 -93.8421 27 -93.5158 28 -93.5158 29 -93.3311 30 -93.3311 31 -93.3311 32 -93.3311 33 -74.4084 34 -74.4084 35 -74.4084 36 -74.4084 37 -74.4926 38 -74.4926 39 -74.4926 40 -74.4926 41 -74.5797 42 -74.5797 43 -74.5797 44 -74.5797 45 -74.6205 46 -74.6205 47 -74.6205 48 -74.6205 49 -74.5188 50 -74.5188 51 -74.5188 52 -74.5188 53 -74.5316 54 -74.5316 55 -74.5316 56 -74.5316 57 -74.5728 58 -74.5728 59 -74.5728 60 -74.5728 61 -74.1720 62 -74.1720 63 -74.1720 64 -74.1720 65 -76.0489 66 -76.0489 67 -75.6213 68 -75.6213 69 -75.2913 70 -75.2913 71 -75.2913 72 -75.2913 73 -74.8344 74 -74.8344 75 -74.8344 76 -74.8344 77 -75.1564 78 -75.1563 79 -75.1564 80 -75.1563 81 -75.1939 82 -75.1939 83 -75.1939 84 -75.1939 85 -75.2994 86 -75.2994 87 -39.2081 88 -39.2081 89 -39.9402 90 -39.9402 91 -38.2980 92 -38.2980 93 -39.7549 94 -39.7549 95 -38.3831 96 -38.3831 97 -38.3831 98 -38.3831 99 -39.0083 100 -39.0083 101 -39.0083 102 -39.0083 103 -38.1792 104 -38.1793 105 -38.1792 106 -38.1793 107 -38.7270 108 -38.7269 109 -38.7270 110 -38.7269 111 -38.8048 112 -38.8048 113 -38.8048 114 -38.8048 115 -38.9485 116 -38.9486 117 -38.9485 118 -38.9486 119 -38.7776 120 -38.7775 121 -38.7776 122 -38.7775 123 -38.4462 124 -38.4462 125 -38.4462 126 -38.4462 127 -38.7385 128 -38.7385 129 -38.9358 130 -38.9358 E-fermi : -0.3285 XC(G=0): -8.5089 alpha+bet : -7.6703 Fermi energy: -0.3285401945 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1261 2.00000 2 -28.1261 2.00000 3 -27.8351 2.00000 4 -27.8347 2.00000 5 -27.8229 2.00000 6 -27.8225 2.00000 7 -27.8164 2.00000 8 -27.8163 2.00000 9 -23.4568 2.00000 10 -23.4479 2.00000 11 -23.3885 2.00000 12 -23.3862 2.00000 13 -23.2702 2.00000 14 -23.2641 2.00000 15 -23.2104 2.00000 16 -23.2054 2.00000 17 -20.7394 2.00000 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-0.051632 8.00346 3.06995 3.22891 0.097806 0.050137 -0.051632 10.66213 3.06995 6.24565 -0.097806 0.050137 0.051632 20.51693 6.94872 4.47327 -0.045965 -0.078255 0.007168 17.59450 6.94872 5.03917 0.045965 -0.078255 -0.007168 7.87158 1.42011 5.02023 0.045965 0.078255 -0.007168 10.79401 1.42011 4.45433 -0.045965 0.078255 0.007168 20.08731 1.42551 9.17184 -0.024156 0.058412 0.011068 18.02412 1.42551 0.34059 0.024156 0.058412 -0.011068 8.30120 6.94333 0.32165 0.024156 -0.058412 -0.011068 10.36439 6.94333 9.15290 -0.024156 -0.058412 0.011068 20.84092 3.04707 1.57132 -0.031323 0.018745 -0.045616 17.27051 3.04707 7.94112 0.031323 0.018745 0.045616 7.54759 5.32176 7.92218 0.031323 -0.018745 0.045616 11.11800 5.32176 1.55238 -0.031323 -0.018745 -0.045616 22.42501 5.60807 5.02181 0.056414 -0.033959 -0.014878 15.68642 5.60807 4.49062 -0.056414 -0.033959 0.014878 5.96350 2.76076 4.47168 -0.056414 0.033959 0.014878 12.70209 2.76076 5.00287 0.056414 0.033959 -0.014878 3.39410 2.73105 0.18161 0.164264 0.000850 -0.003283 15.27149 2.73105 9.29295 -0.164264 0.000850 0.003283 24.99441 5.63778 9.31189 -0.164264 -0.000850 0.003283 13.11702 5.63778 0.20055 0.164264 -0.000850 -0.003283 0.64639 -0.00000 2.14149 0.063230 -0.000000 0.002735 18.01920 -0.00000 7.33307 -0.063230 -0.000000 -0.002735 9.63396 -0.00000 6.83389 0.027734 -0.000000 0.144438 9.03163 -0.00000 2.64067 -0.027734 -0.000000 -0.144438 3.61977 2.90609 6.17006 0.089500 0.150610 0.053684 15.04582 2.90609 3.30449 -0.089500 0.150610 -0.053684 24.76873 5.46275 3.32343 -0.089500 -0.150610 -0.053684 13.34269 5.46275 6.18900 0.089500 -0.150610 0.053684 19.79846 5.95984 1.53055 -0.100290 -0.015864 0.109783 18.31296 5.95984 7.98188 0.100290 -0.015864 -0.109783 8.59005 2.40899 7.96294 0.100290 0.015864 -0.109783 10.07554 2.40899 1.51162 -0.100290 0.015864 0.109783 19.31192 2.35006 6.28328 0.024711 -0.046056 0.009964 18.79951 2.35006 3.22916 -0.024711 -0.046056 -0.009964 9.07659 6.01878 3.21022 -0.024711 0.046056 -0.009964 9.58900 6.01878 6.26434 0.024711 0.046056 0.009964 3.54611 3.12570 3.23159 0.047277 0.014884 0.031181 15.11948 3.12570 6.24296 -0.047277 0.014884 -0.031181 24.84240 5.24313 6.26190 -0.047277 -0.014884 -0.031181 13.26903 5.24313 3.25053 0.047277 -0.014884 0.031181 11.95563 -0.00000 7.96907 -0.019639 -0.000000 -0.022894 6.70996 -0.00000 1.50549 0.019639 -0.000000 0.022894 1.62620 -0.00000 2.29856 -0.031900 -0.000000 -0.030903 17.03939 -0.00000 7.17599 0.031900 -0.000000 0.030903 0.23523 -0.00000 3.02616 0.032039 -0.000000 0.061649 18.43036 -0.00000 6.44840 -0.032039 -0.000000 -0.061649 10.56104 -0.00000 7.25548 -0.068343 -0.000000 -0.099320 8.10455 -0.00000 2.21908 0.068343 -0.000000 0.099320 9.00728 -0.00000 7.58149 0.067277 -0.000000 -0.110692 9.65831 -0.00000 1.89307 -0.067277 -0.000000 0.110692 4.28449 2.56796 6.84506 -0.043174 -0.011362 -0.021384 14.38110 2.56796 2.62949 0.043174 -0.011362 0.021384 24.10402 5.80088 2.64843 0.043174 0.011362 0.021384 14.00741 5.80088 6.86400 -0.043174 0.011362 -0.021384 3.08421 2.12443 5.91748 -0.093560 -0.100980 -0.036605 15.58138 2.12443 3.55708 0.093560 -0.100980 0.036605 25.30430 6.24440 3.57602 0.093560 0.100980 0.036605 12.80713 6.24440 5.93642 -0.093560 0.100980 -0.036605 20.77895 6.08611 1.45596 0.073677 0.038282 -0.023551 17.33247 6.08611 8.05648 -0.073677 0.038282 0.023551 7.60955 2.28272 8.03754 -0.073677 -0.038282 0.023551 11.05604 2.28272 1.43702 0.073677 -0.038282 -0.023551 19.50094 6.55663 2.24940 0.075292 0.016021 0.012075 18.61048 6.55663 7.26303 -0.075292 0.016021 -0.012075 8.88756 1.81220 7.24409 -0.075292 -0.016021 -0.012075 9.77803 1.81220 2.23046 0.075292 -0.016021 0.012075 20.15517 1.85444 6.19883 -0.035864 0.024579 -0.022401 17.95625 1.85444 3.31360 0.035864 0.024579 0.022401 8.23333 6.51439 3.29467 0.035864 -0.024579 0.022401 10.43226 6.51439 6.17989 -0.035864 -0.024579 -0.022401 18.75754 1.81631 6.88925 0.023628 -0.146520 0.085055 19.35389 1.81631 2.62318 -0.023628 -0.146520 -0.085055 9.63097 6.55252 2.60424 -0.023628 0.146520 -0.085055 9.03462 6.55252 6.87031 0.023628 0.146520 0.085055 3.65362 2.15027 3.14131 0.004016 -0.022927 0.007925 15.01197 2.15027 6.33324 -0.004016 -0.022927 -0.007925 24.73488 6.21856 6.35218 -0.004016 0.022927 -0.007925 13.37654 6.21856 3.16025 0.004016 0.022927 0.007925 22.15850 3.33461 2.77999 -0.025701 -0.042458 -0.018410 15.95293 3.33461 6.73245 0.025701 -0.042458 0.018410 6.23001 5.03422 6.71351 0.025701 0.042458 0.018410 12.43558 5.03422 2.76105 -0.025701 0.042458 -0.018410 12.87976 -0.00000 7.60646 0.005711 -0.000000 0.027364 5.78583 -0.00000 1.86810 -0.005711 -0.000000 -0.027364 12.00031 -0.00000 8.94885 0.015672 -0.000000 -0.002219 6.66528 -0.00000 0.52571 -0.015672 -0.000000 0.002219 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7123134095 eV energy without entropy= -688.7123134095 energy(sigma->0) = -688.71231341 d Force = 0.4643627E-02[-0.219E-02, 0.115E-01] d Energy = 0.5725531E-02-0.108E-02 d Force =-0.5553427E+01[-0.560E+01,-0.551E+01] d Ewald =-0.6752200E+01 0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1513083E-01 (-0.9893130E-01) number of electron 560.0000070 magnetization augmentation part 35.1518026 magnetization free energy = -0.676746213685E+03 energy without entropy= -0.676746213685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2839314E-03 (-0.2278885E-02) number of electron 560.0000070 magnetization augmentation part 35.1425170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 1.1059 free energy = -0.676746497617E+03 energy without entropy= -0.676746497617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4794765E-03 (-0.1429699E-03) number of electron 560.0000070 magnetization augmentation part 35.1425170 magnetization free energy = -0.676746018140E+03 energy without entropy= -0.676746018140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4093 2 -35.4093 3 -35.1008 4 -35.1008 5 -35.0992 6 -35.0992 7 -35.0992 8 -35.0992 9 -39.3813 10 -39.5866 11 -39.1110 12 -39.1110 13 -38.9420 14 -38.9420 15 -38.9420 16 -38.9420 17 -95.0291 18 -95.0291 19 -95.0291 20 -95.0291 21 -94.8439 22 -94.8439 23 -94.8439 24 -94.8439 25 -93.8432 26 -93.8432 27 -93.5136 28 -93.5136 29 -93.3319 30 -93.3319 31 -93.3319 32 -93.3319 33 -74.4047 34 -74.4047 35 -74.4047 36 -74.4047 37 -74.4890 38 -74.4890 39 -74.4890 40 -74.4890 41 -74.5718 42 -74.5718 43 -74.5718 44 -74.5718 45 -74.6319 46 -74.6319 47 -74.6319 48 -74.6319 49 -74.5149 50 -74.5149 51 -74.5149 52 -74.5149 53 -74.5356 54 -74.5356 55 -74.5356 56 -74.5356 57 -74.5872 58 -74.5872 59 -74.5872 60 -74.5872 61 -74.1645 62 -74.1645 63 -74.1645 64 -74.1645 65 -76.0460 66 -76.0460 67 -75.6251 68 -75.6251 69 -75.2979 70 -75.2979 71 -75.2979 72 -75.2979 73 -74.8428 74 -74.8428 75 -74.8428 76 -74.8428 77 -75.1544 78 -75.1544 79 -75.1544 80 -75.1544 81 -75.1950 82 -75.1950 83 -75.1950 84 -75.1950 85 -75.3061 86 -75.3061 87 -39.2016 88 -39.2016 89 -39.9275 90 -39.9275 91 -38.2934 92 -38.2934 93 -39.7668 94 -39.7668 95 -38.4011 96 -38.4012 97 -38.4011 98 -38.4012 99 -38.9988 100 -38.9989 101 -38.9988 102 -38.9989 103 -38.1791 104 -38.1792 105 -38.1791 106 -38.1792 107 -38.7475 108 -38.7474 109 -38.7475 110 -38.7474 111 -38.8060 112 -38.8061 113 -38.8060 114 -38.8061 115 -38.9424 116 -38.9424 117 -38.9424 118 -38.9424 119 -38.7826 120 -38.7825 121 -38.7826 122 -38.7825 123 -38.4428 124 -38.4428 125 -38.4428 126 -38.4428 127 -38.7416 128 -38.7416 129 -38.9387 130 -38.9387 E-fermi : -0.3338 XC(G=0): -8.5074 alpha+bet : -7.6679 Fermi energy: -0.3337932450 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1296 2.00000 2 -28.1296 2.00000 3 -27.8374 2.00000 4 -27.8367 2.00000 5 -27.8296 2.00000 6 -27.8289 2.00000 7 -27.8231 2.00000 8 -27.8230 2.00000 9 -23.4549 2.00000 10 -23.4459 2.00000 11 -23.3868 2.00000 12 -23.3844 2.00000 13 -23.2755 2.00000 14 -23.2694 2.00000 15 -23.2157 2.00000 16 -23.2107 2.00000 17 -20.7330 2.00000 18 -20.7234 2.00000 19 -20.4373 2.00000 20 -20.4223 2.00000 21 -20.0187 2.00000 22 -20.0158 2.00000 23 -19.9486 2.00000 24 -19.9227 2.00000 25 -19.9217 2.00000 26 -19.9126 2.00000 27 -19.8887 2.00000 28 -19.8764 2.00000 29 -19.8620 2.00000 30 -19.8292 2.00000 31 -19.8226 2.00000 32 -19.8180 2.00000 33 -19.8029 2.00000 34 -19.7930 2.00000 35 -19.6334 2.00000 36 -19.6253 2.00000 37 -19.5381 2.00000 38 -19.5242 2.00000 39 -19.2879 2.00000 40 -19.2509 2.00000 41 -19.2329 2.00000 42 -19.2293 2.00000 43 -19.2042 2.00000 44 -19.2032 2.00000 45 -19.1916 2.00000 46 -19.1767 2.00000 47 -19.1619 2.00000 48 -19.1388 2.00000 49 -19.1363 2.00000 50 -19.1063 2.00000 51 -19.0982 2.00000 52 -19.0788 2.00000 53 -19.0713 2.00000 54 -19.0537 2.00000 55 -19.0216 2.00000 56 -18.9991 2.00000 57 -18.9897 2.00000 58 -18.9881 2.00000 59 -18.9669 2.00000 60 -18.9519 2.00000 61 -18.9108 2.00000 62 -18.8972 2.00000 63 -13.4471 2.00000 64 -13.4465 2.00000 65 -13.0594 2.00000 66 -13.0558 2.00000 67 -13.0331 2.00000 68 -13.0309 2.00000 69 -12.9331 2.00000 70 -12.9329 2.00000 71 -11.6499 2.00000 72 -11.6499 2.00000 73 -11.6323 2.00000 74 -11.6298 2.00000 75 -11.5993 2.00000 76 -11.5991 2.00000 77 -11.4197 2.00000 78 -11.4183 2.00000 79 -11.3750 2.00000 80 -11.3734 2.00000 81 -11.3684 2.00000 82 -11.3604 2.00000 83 -11.3581 2.00000 84 -11.3508 2.00000 85 -11.3460 2.00000 86 -11.3431 2.00000 87 -11.3298 2.00000 88 -11.3271 2.00000 89 -11.3254 2.00000 90 -11.3153 2.00000 91 -11.3153 2.00000 92 -11.3065 2.00000 93 -11.3022 2.00000 94 -11.2974 2.00000 95 -9.5805 2.00000 96 -9.4111 2.00000 97 -9.3474 2.00000 98 -9.2321 2.00000 99 -9.1776 2.00000 100 -8.9606 2.00000 101 -8.9517 2.00000 102 -8.8354 2.00000 103 -8.5694 2.00000 104 -8.5494 2.00000 105 -8.3560 2.00000 106 -8.3334 2.00000 107 -7.9670 2.00000 108 -7.9199 2.00000 109 -7.9063 2.00000 110 -7.8838 2.00000 111 -7.8145 2.00000 112 -7.8125 2.00000 113 -7.7736 2.00000 114 -7.7246 2.00000 115 -7.6860 2.00000 116 -7.6826 2.00000 117 -7.6790 2.00000 118 -7.6764 2.00000 119 -7.6739 2.00000 120 -7.6062 2.00000 121 -7.5254 2.00000 122 -7.4759 2.00000 123 -7.4576 2.00000 124 -7.3970 2.00000 125 -7.1601 2.00000 126 -7.0895 2.00000 127 -7.0415 2.00000 128 -7.0259 2.00000 129 -6.8714 2.00000 130 -6.8195 2.00000 131 -6.7456 2.00000 132 -6.7180 2.00000 133 -6.6815 2.00000 134 -6.6782 2.00000 135 -6.6659 2.00000 136 -6.5633 2.00000 137 -6.5312 2.00000 138 -6.4673 2.00000 139 -6.4037 2.00000 140 -6.3833 2.00000 141 -6.3625 2.00000 142 -6.3260 2.00000 143 -6.2779 2.00000 144 -6.2706 2.00000 145 -6.1064 2.00000 146 -6.0880 2.00000 147 -5.9176 2.00000 148 -5.8609 2.00000 149 -5.7201 2.00000 150 -5.7150 2.00000 151 -5.4961 2.00000 152 -5.4781 2.00000 153 -5.4491 2.00000 154 -5.4144 2.00000 155 -5.1201 2.00000 156 -5.0562 2.00000 157 -5.0230 2.00000 158 -4.8693 2.00000 159 -4.8242 2.00000 160 -4.7232 2.00000 161 -4.7218 2.00000 162 -4.6140 2.00000 163 -4.6111 2.00000 164 -4.4602 2.00000 165 -4.4194 2.00000 166 -4.3521 2.00000 167 -4.2443 2.00000 168 -4.1592 2.00000 169 -4.0488 2.00000 170 -3.9241 2.00000 171 -3.7494 2.00000 172 -3.7335 2.00000 173 -3.6417 2.00000 174 -3.6403 2.00000 175 -3.6075 2.00000 176 -3.6067 2.00000 177 -3.5774 2.00000 178 -3.5109 2.00000 179 -3.4891 2.00000 180 -3.4611 2.00000 181 -3.4416 2.00000 182 -3.3743 2.00000 183 -3.3686 2.00000 184 -3.3362 2.00000 185 -3.3252 2.00000 186 -3.3023 2.00000 187 -3.2715 2.00000 188 -3.2181 2.00000 189 -3.2166 2.00000 190 -3.1649 2.00000 191 -3.1215 2.00000 192 -3.1162 2.00000 193 -3.1116 2.00000 194 -3.1109 2.00000 195 -3.0615 2.00000 196 -3.0013 2.00000 197 -2.9947 2.00000 198 -2.9866 2.00000 199 -2.9575 2.00000 200 -2.9255 2.00000 201 -2.8892 2.00000 202 -2.7848 2.00000 203 -2.7747 2.00000 204 -2.7605 2.00000 205 -2.7251 2.00000 206 -2.7142 2.00000 207 -2.6858 2.00000 208 -2.6201 2.00000 209 -2.5772 2.00000 210 -2.5566 2.00000 211 -2.5339 2.00000 212 -2.4664 2.00000 213 -2.4582 2.00000 214 -2.4531 2.00000 215 -2.4319 2.00000 216 -2.4242 2.00000 217 -2.4234 2.00000 218 -2.3193 2.00000 219 -2.2618 2.00000 220 -2.2166 2.00000 221 -2.1996 2.00000 222 -2.1967 2.00000 223 -2.1932 2.00000 224 -1.9886 2.00000 225 -1.9742 2.00000 226 -1.9724 2.00000 227 -1.9546 2.00000 228 -1.9146 2.00000 229 -1.7950 2.00000 230 -1.7395 2.00000 231 -1.7256 2.00000 232 -1.7102 2.00000 233 -1.7099 2.00000 234 -1.6713 2.00000 235 -1.6362 2.00000 236 -1.6332 2.00000 237 -1.5833 2.00000 238 -1.5823 2.00000 239 -1.4586 2.00000 240 -1.4445 2.00000 241 -1.4423 2.00000 242 -1.4168 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0.046075 0.126272 0.019844 15.05194 2.90651 3.29991 -0.046075 0.126272 -0.019844 24.77944 5.46002 3.31596 -0.046075 -0.126272 -0.019844 13.34714 5.46002 6.18623 0.046075 -0.126272 0.019844 19.80709 5.95949 1.52750 -0.077178 -0.039884 0.070388 18.31949 5.95949 7.97469 0.077178 -0.039884 -0.070388 8.59199 2.40704 7.95864 0.077178 0.039884 -0.070388 10.07959 2.40704 1.51145 -0.077178 0.039884 0.070388 19.31743 2.34742 6.27970 0.017598 -0.035047 0.012617 18.80916 2.34742 3.22250 -0.017598 -0.035047 -0.012617 9.08166 6.01911 3.20644 -0.017598 0.035047 -0.012617 9.58993 6.01911 6.26364 0.017598 0.035047 0.012617 3.54676 3.12475 3.23119 0.036649 0.019986 0.024902 15.12483 3.12475 6.23890 -0.036649 0.019986 -0.024902 24.85233 5.24178 6.25495 -0.036649 -0.019986 -0.024902 13.27426 5.24178 3.24724 0.036649 -0.019986 0.024902 11.95986 -0.00000 7.96673 -0.017867 -0.000000 -0.026393 6.71172 -0.00000 1.50335 0.017867 -0.000000 0.026393 1.62687 -0.00000 2.29763 -0.042678 -0.000000 -0.022189 17.04471 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-0.020967 19.51202 6.55580 2.24634 0.063678 0.041945 0.045686 18.61456 6.55580 7.25586 -0.063678 0.041945 -0.045686 8.88706 1.81073 7.23980 -0.063678 -0.041945 -0.045686 9.78452 1.81073 2.23028 0.063678 -0.041945 0.045686 20.16207 1.85483 6.19341 -0.032399 0.019424 -0.022618 17.96452 1.85483 3.30879 0.032399 0.019424 0.022618 8.23702 6.51170 3.29273 0.032399 -0.019424 0.022618 10.43457 6.51170 6.17735 -0.032399 -0.019424 -0.022618 18.76633 1.81224 6.88755 0.026487 -0.141219 0.084149 19.36025 1.81224 2.61465 -0.026487 -0.141219 -0.084149 9.63275 6.55429 2.59859 -0.026487 0.141219 -0.084149 9.03883 6.55429 6.87149 0.026487 0.141219 0.084149 3.65482 2.14959 3.14128 0.007597 -0.033508 0.007622 15.01677 2.14959 6.32881 -0.007597 -0.033508 -0.007622 24.74427 6.21694 6.34486 -0.007597 0.033508 -0.007622 13.38232 6.21694 3.15733 0.007597 0.033508 0.007622 22.16792 3.33212 2.77348 -0.021186 -0.037887 -0.014148 15.95866 3.33212 6.72872 0.021186 -0.037887 0.014148 6.23116 5.03441 6.71266 0.021186 0.037887 0.014148 12.44042 5.03441 2.75742 -0.021186 0.037887 -0.014148 12.88423 -0.00000 7.60412 -0.002260 -0.000000 0.029585 5.78735 -0.00000 1.86596 0.002260 -0.000000 -0.029585 12.00450 -0.00000 8.94668 0.014666 -0.000000 -0.007471 6.66709 -0.00000 0.52341 -0.014666 -0.000000 0.007471 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7250257543 eV energy without entropy= -688.7250257543 energy(sigma->0) = -688.72502575 d Force = 0.1010457E-01[ 0.830E-02, 0.119E-01] d Energy = 0.1271234E-01-0.261E-02 d Force =-0.3511218E+01[-0.352E+01,-0.350E+01] d Ewald =-0.4743316E+01 0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012712 1 .order -0.013317 -0.015352 -0.011281 (g-gl).g = 0.747E-01 g.g = 0.693E-01 gl.gl = 0.840E-01 g(Force) = 0.595E-01 g(Stress)= 0.975E-02 ortho =-0.216E-02 gamma = 0.88946 trial = 0.22787 opt step = 0.85934 (harmonic = 0.85934) maximal distance =0.01346231 next E = -688.741262 (d E = -0.02895) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1893092E-01 (-0.7650336E+00) number of electron 560.0000074 magnetization augmentation part 35.1697479 magnetization free energy = -0.676765428532E+03 energy without entropy= -0.676765428532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3105795E-02 (-0.1777494E-01) number of electron 560.0000074 magnetization augmentation part 35.1447939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 1.0991 free energy = -0.676768534327E+03 energy without entropy= -0.676768534327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3752496E-02 (-0.1148181E-02) number of electron 560.0000074 magnetization augmentation part 35.1409328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 1.1534 1.6895 free energy = -0.676764781831E+03 energy without entropy= -0.676764781831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.9386341E-03 (-0.4418853E-03) number of electron 560.0000074 magnetization augmentation part 35.1409328 magnetization free energy = -0.676763843196E+03 energy without entropy= -0.676763843196E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4251 2 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2.00000 16 -23.2289 2.00000 17 -20.7286 2.00000 18 -20.7192 2.00000 19 -20.4442 2.00000 20 -20.4287 2.00000 21 -20.0320 2.00000 22 -20.0291 2.00000 23 -19.9531 2.00000 24 -19.9396 2.00000 25 -19.9251 2.00000 26 -19.9235 2.00000 27 -19.8920 2.00000 28 -19.8735 2.00000 29 -19.8677 2.00000 30 -19.8373 2.00000 31 -19.8363 2.00000 32 -19.8243 2.00000 33 -19.8130 2.00000 34 -19.8022 2.00000 35 -19.6626 2.00000 36 -19.6507 2.00000 37 -19.5613 2.00000 38 -19.5422 2.00000 39 -19.3074 2.00000 40 -19.2648 2.00000 41 -19.2391 2.00000 42 -19.2251 2.00000 43 -19.1965 2.00000 44 -19.1874 2.00000 45 -19.1760 2.00000 46 -19.1697 2.00000 47 -19.1651 2.00000 48 -19.1509 2.00000 49 -19.1301 2.00000 50 -19.1263 2.00000 51 -19.1093 2.00000 52 -19.1079 2.00000 53 -19.0822 2.00000 54 -19.0702 2.00000 55 -19.0533 2.00000 56 -19.0234 2.00000 57 -19.0193 2.00000 58 -19.0182 2.00000 59 -18.9406 2.00000 60 -18.9280 2.00000 61 -18.8859 2.00000 62 -18.8764 2.00000 63 -13.4489 2.00000 64 -13.4483 2.00000 65 -13.0585 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2.00000 116 -7.6815 2.00000 117 -7.6800 2.00000 118 -7.6788 2.00000 119 -7.6769 2.00000 120 -7.6049 2.00000 121 -7.5435 2.00000 122 -7.5005 2.00000 123 -7.4717 2.00000 124 -7.4151 2.00000 125 -7.1803 2.00000 126 -7.0897 2.00000 127 -7.0422 2.00000 128 -7.0307 2.00000 129 -6.8810 2.00000 130 -6.8265 2.00000 131 -6.7542 2.00000 132 -6.7270 2.00000 133 -6.6901 2.00000 134 -6.6779 2.00000 135 -6.6676 2.00000 136 -6.5704 2.00000 137 -6.5351 2.00000 138 -6.4797 2.00000 139 -6.4132 2.00000 140 -6.3857 2.00000 141 -6.3697 2.00000 142 -6.3251 2.00000 143 -6.2782 2.00000 144 -6.2712 2.00000 145 -6.1133 2.00000 146 -6.0949 2.00000 147 -5.9239 2.00000 148 -5.8680 2.00000 149 -5.7441 2.00000 150 -5.7352 2.00000 151 -5.4895 2.00000 152 -5.4892 2.00000 153 -5.4617 2.00000 154 -5.4086 2.00000 155 -5.1333 2.00000 156 -5.0719 2.00000 157 -5.0308 2.00000 158 -4.8797 2.00000 159 -4.8253 2.00000 160 -4.7284 2.00000 161 -4.7172 2.00000 162 -4.6227 2.00000 163 -4.6218 2.00000 164 -4.4762 2.00000 165 -4.4185 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2.00000 266 -0.8867 2.00000 267 -0.8843 2.00000 268 -0.8661 2.00000 269 -0.8554 2.00000 270 -0.8467 2.00000 271 -0.8273 2.00000 272 -0.8203 2.00000 273 -0.8152 2.00000 274 -0.7994 2.00000 275 -0.6893 2.00000 276 -0.6883 2.00000 277 -0.6837 2.00000 278 -0.6758 2.00000 279 -0.6329 2.00000 280 -0.6022 2.00000 281 4.2874 0.00000 282 5.1835 0.00000 283 5.5549 0.00000 284 5.9210 0.00000 285 6.0028 0.00000 286 6.1928 0.00000 287 6.2960 0.00000 288 6.3515 0.00000 289 6.4049 0.00000 290 6.4108 0.00000 291 6.8000 0.00000 292 6.8351 0.00000 293 6.8518 0.00000 294 6.9868 0.00000 295 7.0522 0.00000 296 7.0808 0.00000 297 7.1993 0.00000 298 7.2079 0.00000 299 7.3623 0.00000 300 7.3664 0.00000 301 7.4362 0.00000 302 7.4479 0.00000 303 7.5054 0.00000 304 7.5860 0.00000 305 7.6091 0.00000 306 7.6362 0.00000 307 7.7113 0.00000 308 7.7224 0.00000 309 7.7263 0.00000 310 7.7504 0.00000 311 7.8210 0.00000 312 7.8614 0.00000 313 7.8856 0.00000 314 7.8905 0.00000 315 7.9422 0.00000 316 8.0084 0.00000 317 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THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7350555201 eV energy without entropy= -688.7350555201 energy(sigma->0) = -688.73505552 d Force = 0.6168539E-02[-0.107E-01, 0.230E-01] d Energy = 0.1002977E-01-0.386E-02 d Force =-0.9837280E+01[-0.992E+01,-0.976E+01] d Ewald =-0.1325437E+02 0.342E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1912820E-02 (-0.4309466E-01) number of electron 560.0000074 magnetization augmentation part 35.1396751 magnetization free energy = -0.676762869011E+03 energy without entropy= -0.676762869011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2517558E-03 (-0.1004524E-02) number of electron 560.0000074 magnetization augmentation part 35.1461927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9727 0.9727 free energy = -0.676763120767E+03 energy without entropy= -0.676763120767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.2199446E-03 (-0.4604647E-04) number of electron 560.0000074 magnetization augmentation part 35.1461927 magnetization free energy = -0.676762900822E+03 energy without entropy= -0.676762900822E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4236 2 -35.4236 3 -35.1020 4 -35.1020 5 -35.0974 6 -35.0974 7 -35.0974 8 -35.0974 9 -39.3974 10 -39.6091 11 -39.1160 12 -39.1160 13 -38.9551 14 -38.9551 15 -38.9551 16 -38.9551 17 -95.0394 18 -95.0394 19 -95.0394 20 -95.0394 21 -94.8322 22 -94.8322 23 -94.8322 24 -94.8322 25 -93.8431 26 -93.8431 27 -93.5142 28 -93.5142 29 -93.3318 30 -93.3318 31 -93.3318 32 -93.3318 33 -74.4004 34 -74.4004 35 -74.4004 36 -74.4004 37 -74.4878 38 -74.4878 39 -74.4878 40 -74.4878 41 -74.5543 42 -74.5544 43 -74.5543 44 -74.5544 45 -74.6600 46 -74.6600 47 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6.71087 0.007323 0.028546 0.004818 12.45066 5.03482 2.74975 -0.007323 0.028546 -0.004818 12.89369 -0.00000 7.59918 -0.023832 -0.000000 0.035997 5.79057 -0.00000 1.86144 0.023832 -0.000000 -0.035997 12.01336 -0.00000 8.94207 0.012157 -0.000000 -0.018764 6.67090 -0.00000 0.51854 -0.012157 -0.000000 0.018764 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7359760483 eV energy without entropy= -688.7359760483 energy(sigma->0) = -688.73597605 d Force = 0.1446301E-02[ 0.375E-03, 0.252E-02] d Energy = 0.9205282E-03 0.526E-03 d Force = 0.2345827E+01[ 0.234E+01, 0.235E+01] d Ewald = 0.3154281E+01-0.808E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1774857E-01 (-0.1167741E+00) number of electron 560.0000075 magnetization augmentation part 35.1499651 magnetization free energy = -0.676780869340E+03 energy without entropy= -0.676780869340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1031402E-02 (-0.2667477E-02) number of electron 560.0000075 magnetization augmentation part 35.1404907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1124 1.1124 free energy = -0.676781900743E+03 energy without entropy= -0.676781900743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.5298282E-03 (-0.1358267E-03) number of electron 560.0000075 magnetization augmentation part 35.1404907 magnetization free energy = -0.676781370914E+03 energy without entropy= -0.676781370914E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.000 0.002 0.003 -0.001 -0.000 0.001 0.000 -0.013 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: 2898318 Edisp (eV): -11.96960 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1122.71995 1122.71995 1122.71995 Ewald -4954.34777 -7805.43498 -7809.23097 0.00000 -0.00000 297.15375 Hartree 6005.38450 4082.61678 4285.53032 0.00003 -0.00001 256.28260 E(xc) -2506.75629 -2512.44766 -2512.44645 0.00016 0.00001 0.52839 Local -9225.61821 -4673.08678 -4875.66738 0.00200 0.00005 -564.82594 n-local -684.12162 -688.84919 -694.39410 0.00026 -0.00408 -0.45582 augment 152.77988 166.36614 165.51775 -0.00047 0.00025 1.45155 Kinetic 10102.65724 10319.85366 10333.30794 0.06517 0.00281 9.16181 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.01698 -13.18356 -14.10963 -0.00000 0.00000 0.14290 ------------------------------------------------------------------------------------- Total -0.31930 -1.44564 1.22743 0.00000 0.00000 -0.56075 in kB -0.33262 -1.50597 1.27866 0.00000 0.00000 -0.58415 external pressure = -0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1537.99 direct lattice vectors reciprocal lattice vectors 19.482674131 0.000000000 0.013303973 0.051324711 -0.059815592 0.004313577 9.741337065 8.359024473 0.006651987 0.000000000 0.119631185 0.000000000 -0.793662141 0.000000000 9.443318162 -0.000072307 0.000000000 0.105888904 length of vectors 19.482678673 12.836159169 9.476611076 0.078935024 0.119631185 0.105888929 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.21665 -0.00000 4.00238 0.013502 0.000000 -0.006217 5.47236 -0.00000 5.45424 -0.013502 -0.000000 0.006217 3.03057 -0.00000 8.84552 -0.001473 0.000000 -0.005926 15.65844 -0.00000 0.61110 0.001473 0.000000 0.005926 22.57377 5.11913 8.01102 0.009978 0.009293 0.014252 15.59792 5.11913 1.45890 -0.009978 0.009293 -0.014252 5.85658 3.23989 1.45225 -0.009978 -0.009293 -0.014252 12.83243 3.23989 8.00437 0.009978 -0.009293 0.014252 9.34451 -0.00000 4.72831 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.47384 4.17951 4.72499 0.000000 0.000000 -0.000000 14.21517 4.17951 4.73164 0.000000 0.000000 -0.000000 19.26699 4.16902 2.34928 0.016772 -0.010033 0.010091 18.90469 4.16902 7.12064 -0.016772 -0.010033 -0.010091 9.16336 4.19001 7.11399 -0.016772 0.010033 -0.010091 9.52566 4.19001 2.34263 0.016772 0.010033 0.010091 20.97462 5.58105 4.89331 -0.062173 -0.059545 0.046613 17.19706 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-0.028095 17.98972 1.85619 3.29374 -0.000235 -0.002255 0.028095 8.24838 6.50284 3.28709 -0.000235 0.002255 0.028095 10.44063 6.50284 6.16953 0.000235 0.002255 -0.028095 18.79314 1.79771 6.88352 0.065597 -0.084064 0.044260 19.37855 1.79771 2.58641 -0.065597 -0.084064 -0.044260 9.63721 6.56132 2.57976 -0.065597 0.084064 -0.044260 9.05180 6.56132 6.87686 0.065597 0.084064 0.044260 3.65846 2.14664 3.14155 0.016138 -0.021256 0.011400 15.03055 2.14664 6.31507 -0.016138 -0.021256 -0.011400 24.77189 6.21239 6.32172 -0.016138 0.021256 -0.011400 13.39980 6.21239 3.14820 0.016138 0.021256 0.011400 22.19606 3.32377 2.75253 -0.002735 -0.021095 -0.000414 15.97563 3.32377 6.71740 0.002735 -0.021095 0.000414 6.23429 5.03525 6.71075 0.002735 0.021095 0.000414 12.45472 5.03525 2.74588 -0.002735 0.021095 -0.000414 12.89700 -0.00000 7.59780 -0.019019 0.000000 0.034439 5.79201 -0.00000 1.85882 0.019019 0.000000 -0.034439 12.01684 -0.00000 8.94039 0.009208 0.000000 -0.045640 6.67217 -0.00000 0.51623 -0.009208 0.000000 0.045640 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7509756945 eV energy without entropy= -688.7509756945 energy(sigma->0) = -688.75097569 d Force = 0.1437181E-01[ 0.104E-01, 0.183E-01] d Energy = 0.1499965E-01-0.628E-03 d Force = 0.1829628E+00[ 0.168E+00, 0.198E+00] d Ewald =-0.1613510E+01 0.180E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015000 1 .order -0.015009 -0.018595 -0.011424 (g-gl).g = 0.656E-01 g.g = 0.752E-01 gl.gl = 0.693E-01 g(Force) = 0.742E-01 g(Stress)= 0.101E-02 ortho =-0.247E-02 gamma = 0.94718 trial = 0.25530 opt step = 0.66205 (harmonic = 0.66205) maximal distance =0.01391623 next E = -688.760086 (d E = -0.02411) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1129026E-01 (-0.2907694E+00) number of electron 560.0000075 magnetization augmentation part 35.1454467 magnetization free energy = -0.676793191006E+03 energy without entropy= -0.676793191006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1908483E-02 (-0.6435679E-02) number of electron 560.0000075 magnetization augmentation part 35.1302256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 1.1602 free energy = -0.676795099489E+03 energy without entropy= -0.676795099489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1362356E-02 (-0.4090643E-03) number of electron 560.0000075 magnetization augmentation part 35.1263250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 1.0443 1.9906 free energy = -0.676793737133E+03 energy without entropy= -0.676793737133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3209778E-03 (-0.1144904E-03) number of electron 560.0000075 magnetization augmentation part 35.1263250 magnetization free energy = -0.676793416155E+03 energy without entropy= -0.676793416155E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4309 2 -35.4309 3 -35.1234 4 -35.1234 5 -35.1093 6 -35.1093 7 -35.1093 8 -35.1093 9 -39.4082 10 -39.6307 11 -39.1115 12 -39.1115 13 -38.9578 14 -38.9578 15 -38.9578 16 -38.9578 17 -95.0294 18 -95.0294 19 -95.0294 20 -95.0294 21 -94.8566 22 -94.8566 23 -94.8566 24 -94.8566 25 -93.8463 26 -93.8463 27 -93.5177 28 -93.5177 29 -93.3448 30 -93.3448 31 -93.3448 32 -93.3448 33 -74.3871 34 -74.3871 35 -74.3871 36 -74.3871 37 -74.4881 38 -74.4881 39 -74.4881 40 -74.4881 41 -74.5502 42 -74.5502 43 -74.5502 44 -74.5502 45 -74.6431 46 -74.6431 47 -74.6431 48 -74.6431 49 -74.5378 50 -74.5378 51 -74.5378 52 -74.5378 53 -74.5345 54 -74.5345 55 -74.5345 56 -74.5345 57 -74.6177 58 -74.6177 59 -74.6177 60 -74.6177 61 -74.1925 62 -74.1925 63 -74.1925 64 -74.1925 65 -76.0649 66 -76.0649 67 -75.6999 68 -75.6999 69 -75.3018 70 -75.3018 71 -75.3018 72 -75.3018 73 -74.8736 74 -74.8736 75 -74.8736 76 -74.8736 77 -75.1517 78 -75.1517 79 -75.1517 80 -75.1517 81 -75.1876 82 -75.1876 83 -75.1876 84 -75.1876 85 -75.2925 86 -75.2925 87 -39.2448 88 -39.2448 89 -39.9173 90 -39.9173 91 -38.4820 92 -38.4820 93 -39.8696 94 -39.8696 95 -38.4033 96 -38.4034 97 -38.4033 98 -38.4034 99 -38.9340 100 -38.9340 101 -38.9340 102 -38.9340 103 -38.1730 104 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0.019194 2.10700 -0.00000 5.82738 0.038856 -0.000000 0.004072 16.58958 -0.00000 3.62287 -0.038856 -0.000000 -0.004072 22.85410 6.55073 1.31723 -0.007187 -0.011655 0.021175 15.33836 6.55073 8.13578 0.007187 -0.011655 -0.021175 5.59042 1.80410 8.13440 0.007187 0.011655 -0.021175 13.10616 1.80410 1.31585 -0.007187 0.011655 0.021175 20.16016 3.81643 8.68147 0.069643 -0.009454 0.035455 18.03230 3.81643 0.77155 -0.069643 -0.009454 -0.035455 8.28435 4.53840 0.77017 -0.069643 0.009454 -0.035455 10.41222 4.53840 8.68009 0.069643 0.009454 0.035455 20.56320 4.55452 3.92406 -0.007873 -0.138698 -0.117157 17.62927 4.55452 5.52896 0.007873 -0.138698 0.117157 7.88132 3.80030 5.52758 0.007873 0.138698 0.117157 10.81525 3.80030 3.92268 -0.007873 0.138698 -0.117157 20.42288 5.29356 6.22964 0.107997 0.018997 0.005524 17.76958 5.29356 3.22337 -0.107997 0.018997 -0.005524 8.02163 3.06126 3.22199 -0.107997 -0.018997 -0.005524 10.67494 3.06126 6.22826 0.107997 -0.018997 0.005524 20.55781 6.93763 4.43678 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2.14421 6.30814 -0.016426 0.037266 -0.020623 24.78428 6.21061 6.30952 -0.016426 -0.037266 -0.020623 13.40818 6.21061 3.14349 0.016426 -0.037266 0.020623 22.20914 3.31888 2.74109 0.004845 -0.009763 0.007094 15.98332 3.31888 6.71193 -0.004845 -0.009763 -0.007094 6.23538 5.03595 6.71055 -0.004845 0.009763 -0.007094 12.46119 5.03595 2.73971 0.004845 0.009763 0.007094 12.90228 -0.00000 7.59561 -0.016779 -0.000000 0.033430 5.79430 -0.00000 1.85465 0.016779 -0.000000 -0.033430 12.02240 -0.00000 8.93771 0.004828 -0.000000 -0.092777 6.67418 -0.00000 0.51255 -0.004828 -0.000000 0.092777 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7574410538 eV energy without entropy= -688.7574410538 energy(sigma->0) = -688.75744105 d Force = 0.6235887E-02[-0.412E-02, 0.166E-01] d Energy = 0.6465359E-02-0.229E-03 d Force = 0.2284449E+00[ 0.191E+00, 0.266E+00] d Ewald =-0.2628665E+01 0.286E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9443054E-02 (-0.1724814E+00) number of electron 560.0000072 magnetization augmentation part 35.1330437 magnetization free energy = -0.676803180187E+03 energy without entropy= -0.676803180187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2221833E-02 (-0.3680707E-02) number of electron 560.0000072 magnetization augmentation part 35.1317340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 free energy = -0.676805402020E+03 energy without entropy= -0.676805402020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.6898447E-03 (-0.1099772E-03) number of electron 560.0000072 magnetization augmentation part 35.1317340 magnetization free energy = -0.676804712176E+03 energy without entropy= -0.676804712176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4312 2 -35.4312 3 -35.1263 4 -35.1263 5 -35.1134 6 -35.1134 7 -35.1134 8 -35.1134 9 -39.4084 10 -39.6256 11 -39.1121 12 -39.1121 13 -38.9598 14 -38.9598 15 -38.9598 16 -38.9598 17 -95.0298 18 -95.0298 19 -95.0298 20 -95.0298 21 -94.8593 22 -94.8593 23 -94.8593 24 -94.8593 25 -93.8458 26 -93.8458 27 -93.5141 28 -93.5141 29 -93.3476 30 -93.3476 31 -93.3476 32 -93.3476 33 -74.4022 34 -74.4022 35 -74.4022 36 -74.4022 37 -74.4711 38 -74.4711 39 -74.4711 40 -74.4711 41 -74.5634 42 -74.5634 43 -74.5634 44 -74.5634 45 -74.6389 46 -74.6389 47 -74.6389 48 -74.6389 49 -74.5289 50 -74.5289 51 -74.5289 52 -74.5289 53 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alpha+bet : -7.6551 Fermi energy: -0.3646889775 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1514 2.00000 2 -28.1514 2.00000 3 -27.8617 2.00000 4 -27.8615 2.00000 5 -27.8433 2.00000 6 -27.8430 2.00000 7 -27.8365 2.00000 8 -27.8365 2.00000 9 -23.4765 2.00000 10 -23.4673 2.00000 11 -23.4102 2.00000 12 -23.4076 2.00000 13 -23.2491 2.00000 14 -23.2427 2.00000 15 -23.1895 2.00000 16 -23.1843 2.00000 17 -20.7569 2.00000 18 -20.7479 2.00000 19 -20.5550 2.00000 20 -20.5400 2.00000 21 -20.0063 2.00000 22 -20.0034 2.00000 23 -19.9319 2.00000 24 -19.9098 2.00000 25 -19.9061 2.00000 26 -19.8995 2.00000 27 -19.8713 2.00000 28 -19.8567 2.00000 29 -19.8455 2.00000 30 -19.8261 2.00000 31 -19.8253 2.00000 32 -19.8078 2.00000 33 -19.7875 2.00000 34 -19.7775 2.00000 35 -19.6477 2.00000 36 -19.6398 2.00000 37 -19.5635 2.00000 38 -19.5510 2.00000 39 -19.2996 2.00000 40 -19.2601 2.00000 41 -19.2338 2.00000 42 -19.2323 2.00000 43 -19.2063 2.00000 44 -19.2053 2.00000 45 -19.1880 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----------------------------------------------------------------------------------------------- -.504E-10 -.173E-10 -.190E-10 0.148E-12 -.396E-13 -.426E-13 0.293E-13 0.160E-13 0.142E-13 -.596E-11 -.570E-10 0.464E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22869 -0.00000 3.99420 0.006171 -0.000000 -0.004131 5.47072 -0.00000 5.45249 -0.006171 -0.000000 0.004131 3.02584 -0.00000 8.84703 -0.002668 -0.000000 -0.003594 15.67356 -0.00000 0.59965 0.002668 -0.000000 0.003594 22.58879 5.11492 8.00066 0.010205 0.011367 -0.004104 15.61268 5.11492 1.44239 -0.010205 0.011367 0.004104 5.86165 3.23572 1.44420 -0.010205 -0.011367 0.004104 12.83776 3.23572 8.00248 0.010205 -0.011367 -0.004104 9.34970 -0.00000 4.72334 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.47418 4.17532 4.72425 -0.000000 -0.000000 -0.000000 14.22522 4.17532 4.72243 -0.000000 -0.000000 -0.000000 19.28507 4.16714 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13.10947 1.80376 1.31307 -0.001933 0.011813 0.019246 20.16354 3.81507 8.67646 0.063295 0.003844 0.026811 18.03794 3.81507 0.76658 -0.063295 0.003844 -0.026811 8.28690 4.53557 0.76840 -0.063295 -0.003844 -0.026811 10.41250 4.53557 8.67828 0.063295 -0.003844 0.026811 20.56885 4.55164 3.91907 -0.006704 -0.122315 -0.092974 17.63262 4.55164 5.52398 0.006704 -0.122315 0.092974 7.88159 3.79899 5.52580 0.006704 0.122315 0.092974 10.81782 3.79899 3.92089 -0.006704 0.122315 -0.092974 20.42856 5.29203 6.22320 0.064483 -0.004199 0.091760 17.77291 5.29203 3.21985 -0.064483 -0.004199 -0.091760 8.02188 3.05861 3.22167 -0.064483 0.004199 -0.091760 10.67753 3.05861 6.22502 0.064483 0.004199 0.091760 20.56328 6.93459 4.43092 0.060153 0.041797 0.024134 17.63819 6.93459 5.01213 -0.060153 0.041797 -0.024134 7.88716 1.41605 5.01395 -0.060153 -0.041797 -0.024134 10.81225 1.41605 4.43273 0.060153 -0.041797 0.024134 20.12099 1.42397 9.14254 0.042003 -0.020997 0.015551 18.08049 1.42397 0.30050 -0.042003 -0.020997 -0.015551 8.32945 6.92666 0.30232 -0.042003 0.020997 -0.015551 10.36995 6.92666 9.14436 0.042003 0.020997 0.015551 20.89862 3.04223 1.52599 0.072550 0.039277 -0.059367 17.30286 3.04223 7.91706 -0.072550 0.039277 0.059367 7.55182 5.30841 7.91888 -0.072550 -0.039277 0.059367 11.14758 5.30841 1.52780 0.072550 -0.039277 -0.059367 22.48486 5.59728 4.97921 -0.066273 0.052845 0.049085 15.71661 5.59728 4.46384 0.066273 0.052845 -0.049085 5.96558 2.75336 4.46566 0.066273 -0.052845 -0.049085 12.73383 2.75336 4.98103 -0.066273 -0.052845 0.049085 3.40721 2.72413 0.17657 -0.107862 0.006778 0.005286 15.29220 2.72413 9.27011 0.107862 0.006778 -0.005286 25.04323 5.62650 9.26830 0.107862 -0.006778 -0.005286 13.15824 5.62650 0.17475 -0.107862 -0.006778 0.005286 0.64707 -0.00000 2.15435 -0.060193 -0.000000 -0.036691 18.05233 -0.00000 7.29233 0.060193 -0.000000 0.036691 9.64518 -0.00000 6.81782 -0.164235 -0.000000 -0.173887 9.05422 -0.00000 2.62886 0.164235 -0.000000 0.173887 3.61378 2.90997 6.17073 -0.008068 -0.110304 0.023949 15.08563 2.90997 3.27596 0.008068 -0.110304 -0.023949 24.83666 5.44067 3.27414 0.008068 0.110304 -0.023949 13.36481 5.44067 6.16891 -0.008068 0.110304 0.023949 19.85117 5.95218 1.50844 0.039099 0.080806 0.082061 18.35031 5.95218 7.93461 -0.039099 0.080806 -0.082061 8.59927 2.39845 7.93643 -0.039099 -0.080806 -0.082061 10.10013 2.39845 1.51026 0.039099 -0.080806 0.082061 19.34129 2.33012 6.26209 -0.060849 -0.031179 0.072194 18.86019 2.33012 3.18096 0.060849 -0.031179 -0.072194 9.10915 6.02051 3.18277 0.060849 0.031179 -0.072194 9.59025 6.02051 6.26391 -0.060849 0.031179 0.072194 3.54943 3.11902 3.23035 -0.009172 -0.061983 -0.026275 15.14998 3.11902 6.21633 0.009172 -0.061983 0.026275 24.90101 5.23162 6.21451 0.009172 0.061983 0.026275 13.30046 5.23162 3.22853 -0.009172 0.061983 -0.026275 11.97946 -0.00000 7.95442 0.004792 -0.000000 0.009605 6.71994 -0.00000 1.49227 -0.004792 -0.000000 -0.009605 1.62792 -0.00000 2.29317 0.036216 -0.000000 0.023631 17.07148 -0.00000 7.15351 -0.036216 -0.000000 -0.023631 0.24627 -0.00000 3.04537 0.107103 -0.000000 0.025149 18.45313 -0.00000 6.40131 -0.107103 -0.000000 -0.025149 10.56386 -0.00000 7.22564 0.242764 -0.000000 0.090644 8.13554 -0.00000 2.22105 -0.242764 -0.000000 -0.090644 9.02088 -0.00000 7.56257 -0.012374 -0.000000 0.045124 9.67853 -0.00000 1.88412 0.012374 -0.000000 -0.045124 4.27662 2.55905 6.84172 -0.020436 0.053273 -0.016006 14.42278 2.55905 2.60496 0.020436 0.053273 0.016006 24.17382 5.79158 2.60314 0.020436 -0.053273 0.016006 14.02766 5.79158 6.83991 -0.020436 -0.053273 -0.016006 3.07721 2.12331 5.91700 -0.017998 0.070135 -0.015357 15.62220 2.12331 3.52968 0.017998 0.070135 0.015357 25.37323 6.22732 3.52786 0.017998 -0.070135 0.015357 12.82824 6.22732 5.91519 -0.017998 -0.070135 -0.015357 20.83349 6.07543 1.41410 -0.037610 0.007590 -0.009227 17.36799 6.07543 8.02895 0.037610 0.007590 0.009227 7.61695 2.27520 8.03076 0.037610 -0.007590 0.009227 11.08245 2.27520 1.41592 -0.037610 -0.007590 -0.009227 19.57291 6.55307 2.23292 0.075521 -0.042870 -0.015786 18.62857 6.55307 7.21013 -0.075521 -0.042870 0.015786 8.87753 1.79756 7.21194 -0.075521 0.042870 0.015786 9.82187 1.79756 2.23474 0.075521 0.042870 -0.015786 20.19408 1.85700 6.16118 0.001840 -0.002992 -0.034946 18.00740 1.85700 3.28186 -0.001840 -0.002992 0.034946 8.25636 6.49364 3.28368 -0.001840 0.002992 0.034946 10.44304 6.49364 6.16300 0.001840 0.002992 -0.034946 18.81389 1.78162 6.88282 0.080571 -0.034925 0.024248 19.38759 1.78162 2.56023 -0.080571 -0.034925 -0.024248 9.63655 6.56902 2.56204 -0.080571 0.034925 -0.024248 9.06285 6.56902 6.88464 0.080571 0.034925 0.024248 3.66121 2.14269 3.14285 0.020596 0.012435 0.017996 15.03819 2.14269 6.30383 -0.020596 0.012435 -0.017996 24.78923 6.20794 6.30201 -0.020596 -0.012435 -0.017996 13.41225 6.20794 3.14103 0.020596 -0.012435 0.017996 22.21502 3.31499 2.73429 0.004696 -0.004521 0.007359 15.98646 3.31499 6.70876 -0.004696 -0.004521 -0.007359 6.23542 5.03565 6.71057 -0.004696 0.004521 -0.007359 12.46398 5.03565 2.73611 0.004696 0.004521 0.007359 12.90410 -0.00000 7.59499 0.007666 -0.000000 0.020331 5.79531 -0.00000 1.85169 -0.007666 -0.000000 -0.020331 12.02480 -0.00000 8.93528 0.002846 -0.000000 -0.049217 6.67461 -0.00000 0.51140 -0.002846 -0.000000 0.049217 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7688836296 eV energy without entropy= -688.7688836296 energy(sigma->0) = -688.76888363 d Force = 0.1106178E-01[ 0.847E-02, 0.137E-01] d Energy = 0.1144258E-01-0.381E-03 d Force =-0.1872867E+01[-0.188E+01,-0.186E+01] d Ewald =-0.1844394E+01-0.285E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011443 1 .order -0.011780 -0.014011 -0.009549 (g-gl).g = 0.821E-01 g.g = 0.693E-01 gl.gl = 0.752E-01 g(Force) = 0.671E-01 g(Stress)= 0.216E-02 ortho =-0.108E-01 gamma = 1.09155 trial = 0.24358 opt step = 0.76490 (harmonic = 0.76490) maximal distance =0.01804659 next E = -688.779439 (d E = -0.02200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1046974E-02 (-0.7819052E+00) number of electron 560.0000062 magnetization augmentation part 35.1410157 magnetization free energy = -0.676804355046E+03 energy without entropy= -0.676804355046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.9412434E-02 (-0.1613314E-01) number of electron 560.0000062 magnetization augmentation part 35.1377019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 1.1708 free energy = -0.676813767479E+03 energy without entropy= -0.676813767479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3182051E-02 (-0.5512649E-03) number of electron 560.0000062 magnetization augmentation part 35.1364095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5912 1.0407 2.1418 free energy = -0.676810585429E+03 energy without entropy= -0.676810585429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.7090749E-03 (-0.3263618E-03) number of electron 560.0000062 magnetization augmentation part 35.1364095 magnetization free energy = -0.676809876354E+03 energy without entropy= -0.676809876354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4268 2 -35.4268 3 -35.1242 4 -35.1242 5 -35.1237 6 -35.1237 7 -35.1237 8 -35.1237 9 -39.4079 10 -39.5979 11 -39.1162 12 -39.1162 13 -38.9701 14 -38.9701 15 -38.9701 16 -38.9701 17 -95.0206 18 -95.0206 19 -95.0206 20 -95.0206 21 -94.8730 22 -94.8730 23 -94.8730 24 -94.8730 25 -93.8334 26 -93.8334 27 -93.5001 28 -93.5001 29 -93.3549 30 -93.3549 31 -93.3549 32 -93.3549 33 -74.4397 34 -74.4397 35 -74.4397 36 -74.4397 37 -74.4556 38 -74.4556 39 -74.4556 40 -74.4556 41 -74.5869 42 -74.5869 43 -74.5869 44 -74.5869 45 -74.6346 46 -74.6346 47 -74.6346 48 -74.6346 49 -74.5178 50 -74.5178 51 -74.5178 52 -74.5178 53 -74.5232 54 -74.5232 55 -74.5232 56 -74.5232 57 -74.6129 58 -74.6128 59 -74.6129 60 -74.6128 61 -74.2005 62 -74.2005 63 -74.2005 64 -74.2005 65 -76.0478 66 -76.0478 67 -75.7407 68 -75.7407 69 -75.2997 70 -75.2997 71 -75.2997 72 -75.2997 73 -74.9088 74 -74.9088 75 -74.9088 76 -74.9088 77 -75.1487 78 -75.1487 79 -75.1487 80 -75.1487 81 -75.1736 82 -75.1736 83 -75.1736 84 -75.1736 85 -75.2959 86 -75.2959 87 -39.2022 88 -39.2022 89 -39.9415 90 -39.9415 91 -38.6074 92 -38.6074 93 -39.9140 94 -39.9140 95 -38.3626 96 -38.3627 97 -38.3626 98 -38.3627 99 -38.9933 100 -38.9933 101 -38.9933 102 -38.9933 103 -38.2069 104 -38.2070 105 -38.2069 106 -38.2070 107 -38.7845 108 -38.7845 109 -38.7845 110 -38.7845 111 -38.7874 112 -38.7875 113 -38.7874 114 -38.7875 115 -38.9096 116 -38.9096 117 -38.9096 118 -38.9096 119 -38.7570 120 -38.7569 121 -38.7570 122 -38.7569 123 -38.4021 124 -38.4021 125 -38.4021 126 -38.4021 127 -38.7801 128 -38.7801 129 -38.9510 130 -38.9510 E-fermi : -0.3607 XC(G=0): -8.4987 alpha+bet : -7.6537 Fermi energy: -0.3606691481 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1472 2.00000 2 -28.1472 2.00000 3 -27.8601 2.00000 4 -27.8594 2.00000 5 -27.8535 2.00000 6 -27.8526 2.00000 7 -27.8466 2.00000 8 -27.8465 2.00000 9 -23.4939 2.00000 10 -23.4847 2.00000 11 -23.4283 2.00000 12 -23.4256 2.00000 13 -23.2305 2.00000 14 -23.2241 2.00000 15 -23.1707 2.00000 16 -23.1654 2.00000 17 -20.7532 2.00000 18 -20.7442 2.00000 19 -20.5985 2.00000 20 -20.5838 2.00000 21 -20.0067 2.00000 22 -20.0040 2.00000 23 -19.9307 2.00000 24 -19.9136 2.00000 25 -19.9051 2.00000 26 -19.9017 2.00000 27 -19.8671 2.00000 28 -19.8546 2.00000 29 -19.8494 2.00000 30 -19.8456 2.00000 31 -19.8403 2.00000 32 -19.8035 2.00000 33 -19.7858 2.00000 34 -19.7759 2.00000 35 -19.6768 2.00000 36 -19.6699 2.00000 37 -19.5924 2.00000 38 -19.5821 2.00000 39 -19.3026 2.00000 40 -19.2616 2.00000 41 -19.2465 2.00000 42 -19.2437 2.00000 43 -19.2183 2.00000 44 -19.2107 2.00000 45 -19.2107 2.00000 46 -19.2023 2.00000 47 -19.1977 2.00000 48 -19.1716 2.00000 49 -19.1473 2.00000 50 -19.1364 2.00000 51 -19.1115 2.00000 52 -19.0870 2.00000 53 -19.0704 2.00000 54 -19.0552 2.00000 55 -18.9821 2.00000 56 -18.9731 2.00000 57 -18.9584 2.00000 58 -18.9557 2.00000 59 -18.9461 2.00000 60 -18.9377 2.00000 61 -18.8985 2.00000 62 -18.8803 2.00000 63 -13.4366 2.00000 64 -13.4359 2.00000 65 -13.0772 2.00000 66 -13.0741 2.00000 67 -13.0205 2.00000 68 -13.0189 2.00000 69 -12.9521 2.00000 70 -12.9518 2.00000 71 -11.6668 2.00000 72 -11.6668 2.00000 73 -11.6503 2.00000 74 -11.6479 2.00000 75 -11.6156 2.00000 76 -11.6154 2.00000 77 -11.4439 2.00000 78 -11.4422 2.00000 79 -11.3981 2.00000 80 -11.3955 2.00000 81 -11.3906 2.00000 82 -11.3814 2.00000 83 -11.3791 2.00000 84 -11.3730 2.00000 85 -11.3677 2.00000 86 -11.3676 2.00000 87 -11.3512 2.00000 88 -11.3497 2.00000 89 -11.3474 2.00000 90 -11.3385 2.00000 91 -11.3376 2.00000 92 -11.3287 2.00000 93 -11.3245 2.00000 94 -11.3197 2.00000 95 -9.5796 2.00000 96 -9.4024 2.00000 97 -9.3436 2.00000 98 -9.2630 2.00000 99 -9.1676 2.00000 100 -8.9918 2.00000 101 -8.9758 2.00000 102 -8.8543 2.00000 103 -8.6004 2.00000 104 -8.5782 2.00000 105 -8.5587 2.00000 106 -8.5254 2.00000 107 -7.9265 2.00000 108 -7.9068 2.00000 109 -7.8963 2.00000 110 -7.8474 2.00000 111 -7.7796 2.00000 112 -7.7721 2.00000 113 -7.7297 2.00000 114 -7.7010 2.00000 115 -7.6668 2.00000 116 -7.6465 2.00000 117 -7.6454 2.00000 118 -7.6358 2.00000 119 -7.6349 2.00000 120 -7.5684 2.00000 121 -7.5250 2.00000 122 -7.4884 2.00000 123 -7.4680 2.00000 124 -7.4150 2.00000 125 -7.1862 2.00000 126 -7.0945 2.00000 127 -7.0453 2.00000 128 -7.0382 2.00000 129 -6.8812 2.00000 130 -6.8291 2.00000 131 -6.7411 2.00000 132 -6.7207 2.00000 133 -6.6964 2.00000 134 -6.6754 2.00000 135 -6.6649 2.00000 136 -6.5699 2.00000 137 -6.5347 2.00000 138 -6.4827 2.00000 139 -6.4131 2.00000 140 -6.3851 2.00000 141 -6.3714 2.00000 142 -6.3187 2.00000 143 -6.2754 2.00000 144 -6.2687 2.00000 145 -6.1231 2.00000 146 -6.1016 2.00000 147 -5.9419 2.00000 148 -5.8840 2.00000 149 -5.7405 2.00000 150 -5.7325 2.00000 151 -5.4943 2.00000 152 -5.4906 2.00000 153 -5.4689 2.00000 154 -5.4103 2.00000 155 -5.1339 2.00000 156 -5.0728 2.00000 157 -5.0347 2.00000 158 -4.8792 2.00000 159 -4.8229 2.00000 160 -4.7370 2.00000 161 -4.7158 2.00000 162 -4.6281 2.00000 163 -4.6255 2.00000 164 -4.5247 2.00000 165 -4.4201 2.00000 166 -4.4140 2.00000 167 -4.3335 2.00000 168 -4.2280 2.00000 169 -4.0965 2.00000 170 -4.0022 2.00000 171 -3.7632 2.00000 172 -3.7414 2.00000 173 -3.6658 2.00000 174 -3.6533 2.00000 175 -3.6278 2.00000 176 -3.6084 2.00000 177 -3.5891 2.00000 178 -3.5179 2.00000 179 -3.4980 2.00000 180 -3.4689 2.00000 181 -3.4502 2.00000 182 -3.3861 2.00000 183 -3.3792 2.00000 184 -3.3515 2.00000 185 -3.3435 2.00000 186 -3.3157 2.00000 187 -3.2823 2.00000 188 -3.2454 2.00000 189 -3.2200 2.00000 190 -3.1890 2.00000 191 -3.1288 2.00000 192 -3.1280 2.00000 193 -3.1156 2.00000 194 -3.1069 2.00000 195 -3.0628 2.00000 196 -2.9939 2.00000 197 -2.9920 2.00000 198 -2.9790 2.00000 199 -2.9634 2.00000 200 -2.9373 2.00000 201 -2.9042 2.00000 202 -2.7948 2.00000 203 -2.7741 2.00000 204 -2.7697 2.00000 205 -2.7242 2.00000 206 -2.6992 2.00000 207 -2.6865 2.00000 208 -2.6364 2.00000 209 -2.6040 2.00000 210 -2.5682 2.00000 211 -2.5413 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0.041732 6.67552 -0.00000 0.50897 0.002111 -0.000000 -0.041732 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7743003325 eV energy without entropy= -688.7743003325 energy(sigma->0) = -688.77430033 d Force = 0.3740148E-02[-0.107E-01, 0.181E-01] d Energy = 0.5416703E-02-0.168E-02 d Force =-0.4099303E+01[-0.415E+01,-0.405E+01] d Ewald =-0.4034605E+01-0.647E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.2252224E-03 (-0.8085127E-01) number of electron 560.0000066 magnetization augmentation part 35.1352944 magnetization free energy = -0.676810360206E+03 energy without entropy= -0.676810360206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9700739E-03 (-0.1673266E-02) number of electron 560.0000066 magnetization augmentation part 35.1366163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 1.1440 free energy = -0.676811330280E+03 energy without entropy= -0.676811330280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3517368E-03 (-0.5119528E-04) number of electron 560.0000066 magnetization augmentation part 35.1366163 magnetization free energy = -0.676810978543E+03 energy without entropy= -0.676810978543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4251 2 -35.4251 3 -35.1242 4 -35.1242 5 -35.1235 6 -35.1235 7 -35.1235 8 -35.1235 9 -39.4057 10 -39.5986 11 -39.1132 12 -39.1132 13 -38.9697 14 -38.9697 15 -38.9697 16 -38.9697 17 -95.0251 18 -95.0251 19 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0.00000 328 8.2915 0.00000 329 8.3038 0.00000 330 8.4463 0.00000 331 8.4780 0.00000 332 8.4831 0.00000 333 8.4928 0.00000 334 8.4963 0.00000 335 8.5867 0.00000 336 8.6221 0.00000 337 8.6539 0.00000 338 8.6579 0.00000 339 8.6668 0.00000 340 8.6888 0.00000 341 8.7228 0.00000 342 8.7537 0.00000 343 8.7906 0.00000 344 8.8012 0.00000 345 8.8562 0.00000 346 8.8787 0.00000 347 8.8798 0.00000 348 8.9441 0.00000 349 8.9699 0.00000 350 8.9919 0.00000 351 9.0079 0.00000 352 9.0466 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1453 2.00000 2 -28.1453 2.00000 3 -27.8597 2.00000 4 -27.8597 2.00000 5 -27.8528 2.00000 6 -27.8528 2.00000 7 -27.8464 2.00000 8 -27.8464 2.00000 9 -23.4880 2.00000 10 -23.4806 2.00000 11 -23.4239 2.00000 12 -23.4194 2.00000 13 -23.2377 2.00000 14 -23.2302 2.00000 15 -23.1768 2.00000 16 -23.1726 2.00000 17 -20.7482 2.00000 18 -20.7391 2.00000 19 -20.5899 2.00000 20 -20.5751 2.00000 21 -20.0037 2.00000 22 -20.0034 2.00000 23 -19.9237 2.00000 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2.14049 6.29758 -0.027295 -0.032765 -0.014347 24.79640 6.20407 6.29112 -0.027295 0.032765 -0.014347 13.41814 6.20407 3.13747 0.027295 0.032765 0.014347 22.22355 3.30936 2.72443 0.005897 0.001755 0.008616 15.99100 3.30936 6.70416 -0.005897 0.001755 -0.008616 6.23548 5.03520 6.71061 -0.005897 -0.001755 -0.008616 12.46803 5.03520 2.73089 0.005897 -0.001755 0.008616 12.90673 -0.00000 7.59409 0.044584 -0.000000 0.000382 5.79678 -0.00000 1.84741 -0.044584 -0.000000 -0.000382 12.02829 -0.00000 8.93175 0.000689 -0.000000 0.011872 6.67522 -0.00000 0.50975 -0.000689 -0.000000 -0.011872 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7753305385 eV energy without entropy= -688.7753305385 energy(sigma->0) = -688.77533054 d Force = 0.1721951E-02[ 0.190E-04, 0.342E-02] d Energy = 0.1030206E-02 0.692E-03 d Force = 0.1319693E+01[ 0.131E+01, 0.132E+01] d Ewald = 0.1305523E+01 0.142E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1398041E-01 (-0.2031890E+00) number of electron 560.0000063 magnetization augmentation part 35.1355390 magnetization free energy = -0.676825310689E+03 energy without entropy= -0.676825310689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2788722E-02 (-0.4316325E-02) number of electron 560.0000063 magnetization augmentation part 35.1377877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0360 1.0360 free energy = -0.676828099411E+03 energy without entropy= -0.676828099411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7029099E-03 (-0.1162167E-03) number of electron 560.0000063 magnetization augmentation part 35.1377877 magnetization free energy = -0.676827396501E+03 energy without entropy= -0.676827396501E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4240 2 -35.4240 3 -35.1241 4 -35.1241 5 -35.1201 6 -35.1201 7 -35.1201 8 -35.1201 9 -39.4022 10 -39.6054 11 -39.1153 12 -39.1153 13 -38.9686 14 -38.9686 15 -38.9686 16 -38.9686 17 -95.0261 18 -95.0261 19 -95.0261 20 -95.0261 21 -94.8646 22 -94.8646 23 -94.8646 24 -94.8646 25 -93.8351 26 -93.8351 27 -93.5003 28 -93.5003 29 -93.3496 30 -93.3496 31 -93.3496 32 -93.3496 33 -74.4229 34 -74.4229 35 -74.4229 36 -74.4229 37 -74.4720 38 -74.4720 39 -74.4720 40 -74.4720 41 -74.5697 42 -74.5697 43 -74.5697 44 -74.5697 45 -74.6443 46 -74.6443 47 -74.6443 48 -74.6443 49 -74.5268 50 -74.5268 51 -74.5268 52 -74.5268 53 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alpha+bet : -7.6548 Fermi energy: -0.3588331822 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1442 2.00000 2 -28.1442 2.00000 3 -27.8596 2.00000 4 -27.8591 2.00000 5 -27.8499 2.00000 6 -27.8493 2.00000 7 -27.8430 2.00000 8 -27.8429 2.00000 9 -23.4848 2.00000 10 -23.4755 2.00000 11 -23.4191 2.00000 12 -23.4163 2.00000 13 -23.2431 2.00000 14 -23.2366 2.00000 15 -23.1833 2.00000 16 -23.1779 2.00000 17 -20.7563 2.00000 18 -20.7473 2.00000 19 -20.5678 2.00000 20 -20.5528 2.00000 21 -20.0113 2.00000 22 -20.0085 2.00000 23 -19.9351 2.00000 24 -19.9202 2.00000 25 -19.9088 2.00000 26 -19.9073 2.00000 27 -19.8703 2.00000 28 -19.8586 2.00000 29 -19.8533 2.00000 30 -19.8491 2.00000 31 -19.8428 2.00000 32 -19.8064 2.00000 33 -19.7898 2.00000 34 -19.7797 2.00000 35 -19.6840 2.00000 36 -19.6756 2.00000 37 -19.5945 2.00000 38 -19.5816 2.00000 39 -19.3068 2.00000 40 -19.2631 2.00000 41 -19.2353 2.00000 42 -19.2346 2.00000 43 -19.2218 2.00000 44 -19.2075 2.00000 45 -19.1991 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----------------------------------------------------------------------------------------------- -.207E-10 -.156E-09 -.597E-09 0.597E-12 -.129E-12 -.625E-12 0.293E-13 0.888E-15 0.142E-13 -.915E-10 0.467E-10 0.180E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23578 -0.00000 3.98723 0.007483 0.000000 -0.003077 5.46726 -0.00000 5.45162 -0.007483 0.000000 0.003077 3.02060 -0.00000 8.84929 -0.005819 0.000000 -0.001524 15.68244 -0.00000 0.58955 0.005819 0.000000 0.001524 22.59565 5.10961 7.99231 0.017266 0.010225 -0.013967 15.62098 5.10961 1.42761 -0.017266 0.010225 0.013967 5.86419 3.23045 1.43707 -0.017266 -0.010225 0.013967 12.83885 3.23045 8.00178 0.017266 -0.010225 -0.013967 9.35152 -0.00000 4.71942 0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.47312 4.17003 4.72416 0.000000 0.000000 0.000000 14.22992 4.17003 4.71469 0.000000 0.000000 0.000000 19.29619 4.16263 2.32489 0.019228 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6.54873 2.22879 0.047851 0.000491 0.048952 18.62302 6.54873 7.19113 -0.047851 0.000491 -0.048952 8.86622 1.79133 7.20060 -0.047851 -0.000491 -0.048952 9.83682 1.79133 2.23825 0.047851 -0.000491 0.048952 20.19867 1.85713 6.14735 -0.037665 0.016062 -0.037793 18.01795 1.85713 3.27257 0.037665 0.016062 0.037793 8.26116 6.48293 3.28204 0.037665 -0.016062 0.037793 10.44188 6.48293 6.15681 -0.037665 -0.016062 -0.037793 18.82949 1.76476 6.88422 0.031626 -0.057829 0.077472 19.38714 1.76476 2.53570 -0.031626 -0.057829 -0.077472 9.63034 6.57530 2.54516 -0.031626 0.057829 -0.077472 9.07270 6.57530 6.89369 0.031626 0.057829 0.077472 3.66323 2.13856 3.14503 0.028227 -0.049401 0.009687 15.03981 2.13856 6.29382 -0.028227 -0.049401 -0.009687 24.79660 6.20150 6.28435 -0.028227 0.049401 -0.009687 13.42003 6.20150 3.13557 0.028227 0.049401 0.009687 22.22541 3.30546 2.71833 -0.001463 0.006514 0.001486 15.99122 3.30546 6.70159 0.001463 0.006514 -0.001486 6.23442 5.03461 6.71105 0.001463 -0.006514 -0.001486 12.46862 5.03461 2.72780 -0.001463 -0.006514 0.001486 12.90676 -0.00000 7.59411 0.057116 0.000000 -0.016767 5.79628 -0.00000 1.84474 -0.057116 0.000000 0.016767 12.02857 -0.00000 8.93024 -0.009626 0.000000 0.033542 6.67447 -0.00000 0.50861 0.009626 0.000000 -0.033542 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7939704120 eV energy without entropy= -688.7939704120 energy(sigma->0) = -688.79397041 d Force = 0.1799934E-01[ 0.149E-01, 0.211E-01] d Energy = 0.1863987E-01-0.641E-03 d Force =-0.2621859E+01[-0.262E+01,-0.262E+01] d Ewald =-0.1829619E+01-0.792E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018640 1 .order -0.018884 -0.021403 -0.016364 (g-gl).g = 0.741E-01 g.g = 0.985E-01 gl.gl = 0.693E-01 g(Force) = 0.964E-01 g(Stress)= 0.216E-02 ortho =-0.781E-03 gamma = 1.06894 trial = 0.21906 opt step = 0.87623 (harmonic = 0.93044) maximal distance =0.02512266 next E = -688.820785 (d E = -0.04545) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5514395E-02 (-0.1793257E+01) number of electron 560.0000040 magnetization augmentation part 35.1379084 magnetization free energy = -0.676822585017E+03 energy without entropy= -0.676822585017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2208309E-01 (-0.3656045E-01) number of electron 560.0000040 magnetization augmentation part 35.1451631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0661 1.0661 free energy = -0.676844668103E+03 energy without entropy= -0.676844668103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5983514E-02 (-0.1198123E-02) number of electron 560.0000040 magnetization augmentation part 35.1494904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 1.0586 1.8309 free energy = -0.676838684589E+03 energy without entropy= -0.676838684589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1611276E-02 (-0.6860333E-03) number of electron 560.0000040 magnetization augmentation part 35.1489773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 2.2430 1.0076 1.0076 free energy = -0.676837073313E+03 energy without entropy= -0.676837073313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4118939E-04 (-0.8394801E-04) number of electron 560.0000040 magnetization augmentation part 35.1489773 magnetization free energy = -0.676837032124E+03 energy without entropy= -0.676837032124E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1234 4 -35.1234 5 -35.1072 6 -35.1072 7 -35.1072 8 -35.1072 9 -39.3729 10 -39.6179 11 -39.1309 12 -39.1309 13 -38.9674 14 -38.9674 15 -38.9674 16 -38.9674 17 -95.0334 18 -95.0335 19 -95.0334 20 -95.0335 21 -94.8516 22 -94.8516 23 -94.8516 24 -94.8516 25 -93.8379 26 -93.8379 27 -93.4994 28 -93.4994 29 -93.3339 30 -93.3339 31 -93.3339 32 -93.3339 33 -74.3988 34 -74.3988 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0.019263 -0.020489 15.99185 3.29376 6.69388 0.020320 0.019263 0.020489 6.23124 5.03281 6.71237 0.020320 -0.019263 0.020489 12.47039 5.03281 2.71852 -0.020320 -0.019263 -0.020489 12.90683 -0.00000 7.59417 0.091080 0.000000 -0.067359 5.79480 -0.00000 1.83671 -0.091080 0.000000 0.067359 12.02943 -0.00000 8.92568 -0.039267 -0.000000 0.095537 6.67220 -0.00000 0.50520 0.039267 0.000000 -0.095537 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8102421928 eV energy without entropy= -688.8102421928 energy(sigma->0) = -688.81024219 d Force = 0.1565878E-01[-0.134E-01, 0.447E-01] d Energy = 0.1627178E-01-0.613E-03 d Force =-0.7936693E+01[-0.796E+01,-0.792E+01] d Ewald =-0.5571841E+01-0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2158972E-02 (-0.8056141E-01) number of electron 560.0000046 magnetization augmentation part 35.1488086 magnetization free energy = -0.676839232285E+03 energy without entropy= -0.676839232285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9319981E-03 (-0.1648789E-02) number of electron 560.0000046 magnetization augmentation part 35.1474642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0191 1.0191 free energy = -0.676840164283E+03 energy without entropy= -0.676840164283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2915887E-03 (-0.5294166E-04) number of electron 560.0000046 magnetization augmentation part 35.1474642 magnetization free energy = -0.676839872694E+03 energy without entropy= -0.676839872694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4150 2 -35.4150 3 -35.1232 4 -35.1232 5 -35.1070 6 -35.1070 7 -35.1070 8 -35.1070 9 -39.3746 10 -39.6151 11 -39.1300 12 -39.1300 13 -38.9683 14 -38.9683 15 -38.9683 16 -38.9683 17 -95.0324 18 -95.0324 19 -95.0324 20 -95.0324 21 -94.8543 22 -94.8543 23 -94.8543 24 -94.8543 25 -93.8371 26 -93.8371 27 -93.5020 28 -93.5020 29 -93.3361 30 -93.3361 31 -93.3361 32 -93.3361 33 -74.4036 34 -74.4036 35 -74.4036 36 -74.4036 37 -74.5038 38 -74.5038 39 -74.5038 40 -74.5038 41 -74.5406 42 -74.5406 43 -74.5406 44 -74.5406 45 -74.6605 46 -74.6605 47 -74.6605 48 -74.6605 49 -74.5422 50 -74.5422 51 -74.5422 52 -74.5422 53 -74.5446 54 -74.5446 55 -74.5446 56 -74.5446 57 -74.6054 58 -74.6054 59 -74.6054 60 -74.6054 61 -74.1582 62 -74.1583 63 -74.1582 64 -74.1583 65 -76.0752 66 -76.0752 67 -75.6943 68 -75.6943 69 -75.3062 70 -75.3062 71 -75.3062 72 -75.3062 73 -74.9075 74 -74.9075 75 -74.9075 76 -74.9075 77 -75.1635 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----------------------------------------------------------------------------------- 13.23929 -0.00000 3.98115 0.007358 -0.000000 -0.005722 5.46264 -0.00000 5.45142 -0.007358 -0.000000 0.005722 3.01492 -0.00000 8.85233 -0.000509 -0.000000 0.001831 15.68701 -0.00000 0.58024 0.000509 -0.000000 -0.001831 22.59685 5.10436 7.98522 0.020515 0.006480 -0.020484 15.62470 5.10436 1.41420 -0.020515 0.006480 0.020484 5.86489 3.22507 1.43077 -0.020515 -0.006480 0.020484 12.83704 3.22507 8.00180 0.020515 -0.006480 -0.020484 9.35096 -0.00000 4.71628 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.47106 4.16471 4.72457 -0.000000 -0.000000 -0.000000 14.23087 4.16471 4.70800 -0.000000 -0.000000 -0.000000 19.30239 4.15697 2.31599 -0.011983 -0.072450 0.011651 18.91915 4.15697 7.08343 0.011983 -0.072450 -0.011651 9.15934 4.17246 7.10000 0.011983 0.072450 -0.011651 9.54259 4.17246 2.33257 -0.011983 0.072450 0.011651 21.00339 5.56349 4.85369 -0.031809 -0.055142 0.147323 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6.67268 -0.00000 0.50592 0.032639 -0.000000 -0.082122 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8116835506 eV energy without entropy= -688.8116835506 energy(sigma->0) = -688.81168355 d Force = 0.1560816E-02[ 0.285E-03, 0.284E-02] d Energy = 0.1441358E-02 0.119E-03 d Force = 0.1667383E+01[ 0.167E+01, 0.167E+01] d Ewald = 0.1178918E+01 0.488E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8491274E-02 (-0.2781973E+00) number of electron 560.0000041 magnetization augmentation part 35.1338268 magnetization free energy = -0.676848655557E+03 energy without entropy= -0.676848655557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4097657E-02 (-0.6081482E-02) number of electron 560.0000041 magnetization augmentation part 35.1335713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 1.0180 free energy = -0.676852753214E+03 energy without entropy= -0.676852753214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.9273285E-03 (-0.1966882E-03) number of electron 560.0000041 magnetization augmentation part 35.1335713 magnetization free energy = -0.676851825885E+03 energy without entropy= -0.676851825885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4124 2 -35.4124 3 -35.1263 4 -35.1263 5 -35.1082 6 -35.1082 7 -35.1082 8 -35.1082 9 -39.3673 10 -39.6221 11 -39.1234 12 -39.1234 13 -38.9663 14 -38.9663 15 -38.9663 16 -38.9663 17 -95.0334 18 -95.0334 19 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-38.9570 103 -38.2255 104 -38.2256 105 -38.2255 106 -38.2256 107 -38.7920 108 -38.7920 109 -38.7920 110 -38.7920 111 -38.8402 112 -38.8403 113 -38.8402 114 -38.8403 115 -38.9021 116 -38.9021 117 -38.9021 118 -38.9021 119 -38.7432 120 -38.7431 121 -38.7432 122 -38.7431 123 -38.4075 124 -38.4076 125 -38.4075 126 -38.4076 127 -38.7934 128 -38.7934 129 -38.9492 130 -38.9492 E-fermi : -0.3512 XC(G=0): -8.4999 alpha+bet : -7.6562 Fermi energy: -0.3512465074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1330 2.00000 2 -28.1329 2.00000 3 -27.8611 2.00000 4 -27.8609 2.00000 5 -27.8377 2.00000 6 -27.8375 2.00000 7 -27.8307 2.00000 8 -27.8307 2.00000 9 -23.4633 2.00000 10 -23.4535 2.00000 11 -23.3976 2.00000 12 -23.3945 2.00000 13 -23.2699 2.00000 14 -23.2632 2.00000 15 -23.2105 2.00000 16 -23.2050 2.00000 17 -20.7930 2.00000 18 -20.7842 2.00000 19 -20.5083 2.00000 20 -20.4927 2.00000 21 -20.0074 2.00000 22 -20.0044 2.00000 23 -19.9490 2.00000 24 -19.9275 2.00000 25 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-0.008768 0.021522 12.83577 3.22250 8.00207 0.022441 -0.008768 -0.021522 9.35020 -0.00000 4.71501 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.46978 4.16238 4.72512 -0.000000 -0.000000 -0.000000 14.23062 4.16238 4.70490 -0.000000 -0.000000 -0.000000 19.30441 4.15332 2.31181 -0.010455 -0.064603 -0.010994 18.91769 4.15332 7.07778 0.010455 -0.064603 0.010994 9.15684 4.17143 7.09799 0.010455 0.064603 0.010994 9.54356 4.17143 2.33202 -0.010455 0.064603 -0.010994 21.00270 5.55982 4.84910 0.026548 -0.023208 0.059376 17.21940 5.55982 4.54049 -0.026548 -0.023208 -0.059376 7.45855 2.76494 4.56070 -0.026548 0.023208 -0.059376 11.24185 2.76494 4.86931 0.026548 0.023208 0.059376 16.77070 2.74995 9.28003 0.013773 0.058705 0.047679 21.45140 2.74995 0.10955 -0.013773 0.058705 -0.047679 11.69055 5.57480 0.12977 -0.013773 -0.058705 -0.047679 7.00985 5.57480 9.30025 0.013773 -0.058705 0.047679 3.85264 -0.00000 2.62153 0.019256 -0.000000 -0.036702 14.84776 -0.00000 6.80849 -0.019256 -0.000000 0.036702 2.10291 -0.00000 5.83664 0.027465 -0.000000 -0.013752 16.59749 -0.00000 3.59338 -0.027465 -0.000000 0.013752 22.87858 6.52261 1.27815 0.006742 -0.000821 -0.010675 15.34351 6.52261 8.11143 -0.006742 -0.000821 0.010675 5.58267 1.80215 8.13165 -0.006742 0.000821 0.010675 13.11773 1.80215 1.29837 0.006742 0.000821 -0.010675 20.16859 3.80840 8.65165 -0.035065 -0.002860 -0.000581 18.05350 3.80840 0.73794 0.035065 -0.002860 0.000581 8.29265 4.51635 0.75815 0.035065 0.002860 0.000581 10.40775 4.51635 8.67186 -0.035065 0.002860 -0.000581 20.58379 4.52765 3.88858 -0.004451 0.020991 0.063617 17.63830 4.52765 5.50101 0.004451 0.020991 -0.063617 7.87746 3.79710 5.52123 0.004451 -0.020991 -0.063617 10.82295 3.79710 3.90879 -0.004451 -0.020991 0.063617 20.44514 5.27991 6.19838 -0.034031 -0.049351 -0.034986 17.77695 5.27991 3.19121 0.034031 -0.049351 0.034986 8.01611 3.04484 3.21142 0.034031 0.049351 0.034986 10.68429 3.04484 6.21860 -0.034031 0.049351 -0.034986 20.57915 6.92036 4.39947 -0.036276 -0.049892 -0.005284 17.64295 6.92036 4.99011 0.036276 -0.049892 0.005284 7.88210 1.40439 5.01033 0.036276 0.049892 0.005284 10.81830 1.40439 4.41969 -0.036276 0.049892 -0.005284 20.12173 1.41528 9.12589 -0.021019 0.018959 0.014428 18.10037 1.41528 0.26370 0.021019 0.018959 -0.014428 8.33952 6.90948 0.28391 0.021019 -0.018959 -0.014428 10.36088 6.90948 9.14611 -0.021019 -0.018959 0.014428 20.92304 3.04251 1.48405 -0.051293 0.040916 0.007793 17.29905 3.04251 7.90553 0.051293 0.040916 -0.007793 7.53820 5.28224 7.92575 0.051293 -0.040916 -0.007793 11.16220 5.28224 1.50427 -0.051293 -0.040916 0.007793 22.49309 5.58816 4.95173 0.038036 -0.031630 -0.008257 15.72901 5.58816 4.43785 -0.038036 -0.031630 0.008257 5.96816 2.73659 4.45807 -0.038036 0.031630 0.008257 12.73224 2.73659 4.97195 0.038036 0.031630 -0.008257 3.40032 2.71606 0.17327 0.062149 -0.009618 -0.009240 15.30008 2.71606 9.25675 -0.062149 -0.009618 0.009240 25.06093 5.60870 9.23654 -0.062149 0.009618 0.009240 13.16116 5.60870 0.15305 0.062149 0.009618 -0.009240 0.64400 -0.00000 2.16428 0.034821 -0.000000 0.055153 18.05640 -0.00000 7.26574 -0.034821 -0.000000 -0.055153 9.63618 -0.00000 6.79922 0.194127 -0.000000 0.157239 9.06422 -0.00000 2.63080 -0.194127 -0.000000 -0.157239 3.60201 2.90419 6.17743 -0.048157 0.008354 -0.084042 15.09839 2.90419 3.25258 0.048157 0.008354 0.084042 24.85924 5.42056 3.23237 0.048157 -0.008354 0.084042 13.36285 5.42056 6.15722 -0.048157 -0.008354 -0.084042 19.87125 5.94230 1.49596 -0.043803 0.020210 -0.022017 18.35084 5.94230 7.89362 0.043803 0.020210 0.022017 8.59000 2.38245 7.91384 0.043803 -0.020210 0.022017 10.11040 2.38245 1.51618 -0.043803 -0.020210 -0.022017 19.33411 2.30644 6.25625 -0.022911 -0.015535 0.042294 18.88799 2.30644 3.13333 0.022911 -0.015535 -0.042294 9.12714 6.01832 3.15355 0.022911 0.015535 -0.042294 9.57326 6.01832 6.27647 -0.022911 0.015535 0.042294 3.54657 3.10570 3.23015 0.021495 -0.036665 0.012419 15.15383 3.10570 6.19986 -0.021495 -0.036665 -0.012419 24.91468 5.21905 6.17965 -0.021495 0.036665 -0.012419 13.30741 5.21905 3.20994 0.021495 0.036665 0.012419 11.98089 -0.00000 7.94642 0.014567 -0.000000 0.002407 6.71951 -0.00000 1.48359 -0.014567 -0.000000 -0.002407 1.62799 -0.00000 2.29175 0.027790 -0.000000 -0.047025 17.07241 -0.00000 7.13827 -0.027790 -0.000000 0.047025 0.27217 -0.00000 3.06912 0.074277 -0.000000 -0.009476 18.42823 -0.00000 6.36089 -0.074277 -0.000000 0.009476 10.56671 -0.00000 7.20773 -0.115930 -0.000000 -0.054257 8.13369 -0.00000 2.22228 0.115930 -0.000000 0.054257 9.01894 -0.00000 7.55396 0.086290 -0.000000 -0.067838 9.68146 -0.00000 1.87605 -0.086290 -0.000000 0.067838 4.26261 2.55300 6.84564 0.038426 -0.006984 0.049660 14.43779 2.55300 2.58438 -0.038426 -0.006984 -0.049660 24.19864 5.77176 2.56416 -0.038426 0.006984 -0.049660 14.02346 5.77176 6.82542 0.038426 0.006984 0.049660 3.05993 2.12437 5.91808 -0.016124 0.014403 0.000586 15.64047 2.12437 3.51194 0.016124 0.014403 -0.000586 25.40132 6.20038 3.49172 0.016124 -0.014403 -0.000586 12.82078 6.20038 5.89786 -0.016124 -0.014403 0.000586 20.84831 6.06113 1.37660 0.082451 0.001948 -0.015602 17.37379 6.06113 8.01298 -0.082451 0.001948 0.015602 7.61294 2.26362 8.03320 -0.082451 -0.001948 0.015602 11.08746 2.26362 1.39682 0.082451 -0.001948 -0.015602 19.61640 6.54308 2.22640 0.032622 -0.006561 0.052513 18.60570 6.54308 7.16319 -0.032622 -0.006561 -0.052513 8.84485 1.78167 7.18340 -0.032622 0.006561 -0.052513 9.85555 1.78167 2.24662 0.032622 0.006561 0.052513 20.19536 1.85786 6.12776 0.034291 -0.016287 -0.056649 18.02673 1.85786 3.26182 -0.034291 -0.016287 0.056649 8.26589 6.46690 3.28204 -0.034291 0.016287 0.056649 10.43451 6.46690 6.14798 0.034291 0.016287 -0.056649 18.84510 1.73856 6.89101 0.058097 0.019080 0.031860 19.37700 1.73856 2.49858 -0.058097 0.019080 -0.031860 9.61615 6.58620 2.51879 -0.058097 -0.019080 -0.031860 9.08425 6.58620 6.91122 0.058097 -0.019080 0.031860 3.66575 2.13027 3.14921 0.020902 -0.019694 0.002646 15.03465 2.13027 6.28081 -0.020902 -0.019694 -0.002646 24.79550 6.19449 6.26060 -0.020902 0.019694 -0.002646 13.42660 6.19449 3.12899 0.020902 0.019694 0.002646 22.23069 3.29204 2.69645 -0.007214 0.016602 -0.013645 15.99140 3.29204 6.69313 0.007214 0.016602 0.013645 6.23056 5.03271 6.71335 0.007214 -0.016602 0.013645 12.46984 5.03271 2.71667 -0.007214 -0.016602 -0.013645 12.90748 -0.00000 7.59387 0.017675 -0.000000 -0.042933 5.79292 -0.00000 1.83615 -0.017675 -0.000000 0.042933 12.02850 -0.00000 8.92670 -0.048334 -0.000000 -0.005421 6.67190 -0.00000 0.50332 0.048334 -0.000000 0.005421 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8247765279 eV energy without entropy= -688.8247765279 energy(sigma->0) = -688.82477653 d Force = 0.1243805E-01[ 0.599E-02, 0.189E-01] d Energy = 0.1309298E-01-0.655E-03 d Force = 0.1344941E+01[ 0.134E+01, 0.135E+01] d Ewald = 0.1273840E+01 0.711E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013093 1 .order -0.013103 -0.018578 -0.007629 (g-gl).g = 0.822E-01 g.g = 0.607E-01 gl.gl = 0.985E-01 g(Force) = 0.603E-01 g(Stress)= 0.448E-03 ortho =-0.375E-02 gamma = 0.83398 trial = 0.32266 opt step = 0.54750 (harmonic = 0.54750) maximal distance =0.01383709 next E = -688.827445 (d E = -0.01576) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1306773E-02 (-0.1302144E+00) number of electron 560.0000039 magnetization augmentation part 35.1271300 magnetization free energy = -0.676851446440E+03 energy without entropy= -0.676851446440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1490693E-02 (-0.2626699E-02) number of electron 560.0000039 magnetization augmentation part 35.1263835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 1.0976 free energy = -0.676852937133E+03 energy without entropy= -0.676852937133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4329557E-03 (-0.9973097E-04) number of electron 560.0000039 magnetization augmentation part 35.1263835 magnetization free energy = -0.676852504177E+03 energy without entropy= -0.676852504177E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4079 2 -35.4079 3 -35.1313 4 -35.1313 5 -35.1106 6 -35.1106 7 -35.1106 8 -35.1106 9 -39.3540 10 -39.6260 11 -39.1170 12 -39.1170 13 -38.9640 14 -38.9641 15 -38.9640 16 -38.9641 17 -95.0378 18 -95.0378 19 -95.0378 20 -95.0378 21 -94.8481 22 -94.8481 23 -94.8481 24 -94.8481 25 -93.8501 26 -93.8501 27 -93.5096 28 -93.5096 29 -93.3360 30 -93.3360 31 -93.3360 32 -93.3360 33 -74.3961 34 -74.3961 35 -74.3961 36 -74.3961 37 -74.5132 38 -74.5132 39 -74.5132 40 -74.5132 41 -74.5704 42 -74.5704 43 -74.5704 44 -74.5704 45 -74.6540 46 -74.6540 47 -74.6540 48 -74.6540 49 -74.5426 50 -74.5426 51 -74.5426 52 -74.5426 53 -74.5239 54 -74.5239 55 -74.5239 56 -74.5239 57 -74.5862 58 -74.5862 59 -74.5862 60 -74.5862 61 -74.1725 62 -74.1725 63 -74.1725 64 -74.1725 65 -76.0979 66 -76.0979 67 -75.6949 68 -75.6949 69 -75.2980 70 -75.2980 71 -75.2980 72 -75.2980 73 -74.8888 74 -74.8888 75 -74.8888 76 -74.8888 77 -75.1719 78 -75.1719 79 -75.1719 80 -75.1719 81 -75.1581 82 -75.1581 83 -75.1581 84 -75.1581 85 -75.3249 86 -75.3249 87 -39.2380 88 -39.2380 89 -39.9362 90 -39.9362 91 -38.4255 92 -38.4255 93 -39.8137 94 -39.8137 95 -38.4168 96 -38.4168 97 -38.4168 98 -38.4168 99 -38.9328 100 -38.9327 101 -38.9328 102 -38.9327 103 -38.2119 104 -38.2119 105 -38.2119 106 -38.2119 107 -38.7568 108 -38.7568 109 -38.7568 110 -38.7568 111 -38.8512 112 -38.8512 113 -38.8512 114 -38.8512 115 -38.8904 116 -38.8905 117 -38.8904 118 -38.8905 119 -38.7215 120 -38.7215 121 -38.7215 122 -38.7215 123 -38.3972 124 -38.3972 125 -38.3972 126 -38.3972 127 -38.7791 128 -38.7791 129 -38.9313 130 -38.9313 E-fermi : -0.3435 XC(G=0): -8.5001 alpha+bet : -7.6561 Fermi energy: -0.3435187618 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1285 2.00000 2 -28.1285 2.00000 3 -27.8660 2.00000 4 -27.8658 2.00000 5 -27.8400 2.00000 6 -27.8398 2.00000 7 -27.8330 2.00000 8 -27.8330 2.00000 9 -23.4549 2.00000 10 -23.4451 2.00000 11 -23.3891 2.00000 12 -23.3859 2.00000 13 -23.2775 2.00000 14 -23.2708 2.00000 15 -23.2185 2.00000 16 -23.2131 2.00000 17 -20.8054 2.00000 18 -20.7966 2.00000 19 -20.5030 2.00000 20 -20.4874 2.00000 21 -19.9948 2.00000 22 -19.9918 2.00000 23 -19.9487 2.00000 24 -19.9281 2.00000 25 -19.9077 2.00000 26 -19.9002 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5.60647 0.15002 0.182325 0.012689 -0.012149 0.64411 -0.00000 2.16602 0.015795 0.000000 0.057459 18.05523 -0.00000 7.26222 -0.015795 0.000000 -0.057459 9.63636 -0.00000 6.79742 0.114510 0.000000 0.186928 9.06298 -0.00000 2.63082 -0.114510 0.000000 -0.186928 3.60054 2.90434 6.17847 -0.095920 -0.054358 -0.106392 15.09879 2.90434 3.24976 0.095920 -0.054358 0.106392 24.86036 5.41716 3.22701 0.095920 0.054358 0.106392 13.36212 5.41716 6.15572 -0.095920 0.054358 -0.106392 19.87255 5.94058 1.49336 -0.042842 0.095292 0.058474 18.34993 5.94058 7.88937 0.042842 0.095292 -0.058474 8.58836 2.38092 7.91212 0.042842 -0.095292 -0.058474 10.11098 2.38092 1.51612 -0.042842 -0.095292 0.058474 19.33227 2.30333 6.25587 -0.048809 -0.041392 0.069300 18.89021 2.30333 3.12686 0.048809 -0.041392 -0.069300 9.12864 6.01817 3.14961 0.048809 0.041392 -0.069300 9.57070 6.01817 6.27863 -0.048809 0.041392 0.069300 3.54609 3.10436 3.23048 0.022826 -0.093007 0.004196 15.15324 3.10436 6.19776 -0.022826 -0.093007 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-0.033479 -0.074504 -0.025568 12.81794 6.19758 5.89537 0.033479 -0.074504 0.025568 20.84994 6.05953 1.37135 0.058041 -0.007729 -0.013301 17.37254 6.05953 8.01138 -0.058041 -0.007729 0.013301 7.61097 2.26197 8.03414 -0.058041 0.007729 0.013301 11.08837 2.26197 1.39410 0.058041 0.007729 -0.013301 19.62135 6.54273 2.22714 0.054606 -0.077094 -0.026395 18.60113 6.54273 7.15559 -0.054606 -0.077094 0.026395 8.83956 1.77876 7.17835 -0.054606 0.077094 0.026395 9.85977 1.77876 2.24989 0.054606 0.077094 -0.026395 20.19415 1.85808 6.12298 0.047829 -0.022139 -0.060696 18.02833 1.85808 3.25975 -0.047829 -0.022139 0.060696 8.26675 6.46342 3.28251 -0.047829 0.022139 0.060696 10.43258 6.46342 6.14573 0.047829 0.022139 -0.060696 18.84861 1.73220 6.89337 0.074647 0.052342 0.005486 19.37387 1.73220 2.48936 -0.074647 0.052342 -0.005486 9.61230 6.58930 2.51212 -0.074647 -0.052342 -0.005486 9.08703 6.58930 6.91612 0.074647 -0.052342 0.005486 3.66650 2.12766 3.15029 0.012793 0.035384 0.005445 15.03283 2.12766 6.27794 -0.012793 0.035384 -0.005445 24.79441 6.19384 6.25519 -0.012793 -0.035384 -0.005445 13.42808 6.19384 3.12754 0.012793 -0.035384 0.005445 22.23130 3.28912 2.69126 -0.001630 0.016596 -0.012308 15.99118 3.28912 6.69147 0.001630 0.016596 0.012308 6.22961 5.03238 6.71423 0.001630 -0.016596 0.012308 12.46972 5.03238 2.71401 -0.001630 -0.016596 -0.012308 12.90794 -0.00000 7.59366 -0.029028 0.000000 -0.033578 5.79139 -0.00000 1.83457 0.029028 0.000000 0.033578 12.02797 -0.00000 8.92674 -0.058991 0.000000 -0.068072 6.67136 -0.00000 0.50150 0.058991 0.000000 0.068072 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8262491992 eV energy without entropy= -688.8262491992 energy(sigma->0) = -688.82624920 d Force = 0.1174750E-02[-0.182E-02, 0.417E-02] d Energy = 0.1472671E-02-0.298E-03 d Force = 0.9362952E+00[ 0.935E+00, 0.938E+00] d Ewald = 0.8852138E+00 0.511E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2913347E-02 (-0.3586264E+00) number of electron 560.0000044 magnetization augmentation part 35.1189337 magnetization free energy = -0.676855850480E+03 energy without entropy= -0.676855850480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4212481E-02 (-0.7275297E-02) number of electron 560.0000044 magnetization augmentation part 35.1261735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 1.1413 free energy = -0.676860062961E+03 energy without entropy= -0.676860062961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1408704E-02 (-0.2753845E-03) number of electron 560.0000044 magnetization augmentation part 35.1300157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 1.0106 1.9396 free energy = -0.676858654257E+03 energy without entropy= -0.676858654257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3053968E-03 (-0.1275962E-03) number of electron 560.0000044 magnetization augmentation part 35.1300157 magnetization free energy = -0.676858348860E+03 energy without entropy= -0.676858348860E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4025 2 -35.4025 3 -35.1320 4 -35.1320 5 -35.1097 6 -35.1097 7 -35.1097 8 -35.1097 9 -39.3442 10 -39.6302 11 -39.1068 12 -39.1068 13 -38.9614 14 -38.9615 15 -38.9614 16 -38.9615 17 -95.0371 18 -95.0371 19 -95.0371 20 -95.0371 21 -94.8487 22 -94.8487 23 -94.8487 24 -94.8487 25 -93.8487 26 -93.8487 27 -93.5126 28 -93.5126 29 -93.3417 30 -93.3417 31 -93.3417 32 -93.3417 33 -74.4087 34 -74.4087 35 -74.4087 36 -74.4087 37 -74.5125 38 -74.5125 39 -74.5125 40 -74.5125 41 -74.5653 42 -74.5653 43 -74.5653 44 -74.5653 45 -74.6529 46 -74.6529 47 -74.6529 48 -74.6529 49 -74.5493 50 -74.5493 51 -74.5493 52 -74.5493 53 -74.5204 54 -74.5204 55 -74.5204 56 -74.5204 57 -74.5829 58 -74.5829 59 -74.5829 60 -74.5829 61 -74.1633 62 -74.1633 63 -74.1633 64 -74.1633 65 -76.0995 66 -76.0995 67 -75.6917 68 -75.6917 69 -75.2864 70 -75.2864 71 -75.2864 72 -75.2864 73 -74.8801 74 -74.8801 75 -74.8801 76 -74.8801 77 -75.1860 78 -75.1860 79 -75.1860 80 -75.1860 81 -75.1470 82 -75.1470 83 -75.1470 84 -75.1470 85 -75.3084 86 -75.3084 87 -39.2419 88 -39.2419 89 -39.9553 90 -39.9553 91 -38.4846 92 -38.4846 93 -39.8390 94 -39.8390 95 -38.3794 96 -38.3795 97 -38.3794 98 -38.3795 99 -38.9354 100 -38.9354 101 -38.9354 102 -38.9354 103 -38.1732 104 -38.1733 105 -38.1732 106 -38.1733 107 -38.7440 108 -38.7440 109 -38.7440 110 -38.7440 111 -38.8492 112 -38.8492 113 -38.8492 114 -38.8492 115 -38.9060 116 -38.9060 117 -38.9060 118 -38.9060 119 -38.7145 120 -38.7145 121 -38.7145 122 -38.7145 123 -38.3739 124 -38.3740 125 -38.3739 126 -38.3740 127 -38.7633 128 -38.7633 129 -38.9270 130 -38.9270 E-fermi : -0.3348 XC(G=0): -8.5012 alpha+bet : -7.6582 Fermi energy: -0.3347702671 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1231 2.00000 2 -28.1231 2.00000 3 -27.8666 2.00000 4 -27.8664 2.00000 5 -27.8389 2.00000 6 -27.8387 2.00000 7 -27.8319 2.00000 8 -27.8318 2.00000 9 -23.4531 2.00000 10 -23.4432 2.00000 11 -23.3873 2.00000 12 -23.3841 2.00000 13 -23.2806 2.00000 14 -23.2737 2.00000 15 -23.2210 2.00000 16 -23.2155 2.00000 17 -20.8195 2.00000 18 -20.8109 2.00000 19 -20.5244 2.00000 20 -20.5090 2.00000 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71 -11.6431 2.00000 72 -11.6431 2.00000 73 -11.6271 2.00000 74 -11.6246 2.00000 75 -11.5940 2.00000 76 -11.5939 2.00000 77 -11.4304 2.00000 78 -11.4295 2.00000 79 -11.3959 2.00000 80 -11.3939 2.00000 81 -11.3883 2.00000 82 -11.3840 2.00000 83 -11.3788 2.00000 84 -11.3679 2.00000 85 -11.3649 2.00000 86 -11.3616 2.00000 87 -11.3397 2.00000 88 -11.3381 2.00000 89 -11.3332 2.00000 90 -11.3286 2.00000 91 -11.3273 2.00000 92 -11.3187 2.00000 93 -11.3107 2.00000 94 -11.3075 2.00000 95 -9.5865 2.00000 96 -9.4015 2.00000 97 -9.3572 2.00000 98 -9.2541 2.00000 99 -9.1686 2.00000 100 -8.9786 2.00000 101 -8.9522 2.00000 102 -8.8332 2.00000 103 -8.6047 2.00000 104 -8.5811 2.00000 105 -8.4787 2.00000 106 -8.4457 2.00000 107 -7.9406 2.00000 108 -7.8713 2.00000 109 -7.8651 2.00000 110 -7.8589 2.00000 111 -7.7740 2.00000 112 -7.7643 2.00000 113 -7.7180 2.00000 114 -7.6914 2.00000 115 -7.6465 2.00000 116 -7.6465 2.00000 117 -7.6418 2.00000 118 -7.6375 2.00000 119 -7.6218 2.00000 120 -7.5487 2.00000 121 -7.5108 2.00000 122 -7.4572 2.00000 123 -7.4434 2.00000 124 -7.3628 2.00000 125 -7.1831 2.00000 126 -7.1085 2.00000 127 -7.0604 2.00000 128 -7.0429 2.00000 129 -6.8869 2.00000 130 -6.8447 2.00000 131 -6.7258 2.00000 132 -6.7076 2.00000 133 -6.7025 2.00000 134 -6.6789 2.00000 135 -6.6644 2.00000 136 -6.5653 2.00000 137 -6.5286 2.00000 138 -6.4612 2.00000 139 -6.3994 2.00000 140 -6.3854 2.00000 141 -6.3571 2.00000 142 -6.3304 2.00000 143 -6.2732 2.00000 144 -6.2655 2.00000 145 -6.1120 2.00000 146 -6.0885 2.00000 147 -5.9220 2.00000 148 -5.8643 2.00000 149 -5.7422 2.00000 150 -5.7327 2.00000 151 -5.5909 2.00000 152 -5.5058 2.00000 153 -5.4604 2.00000 154 -5.4448 2.00000 155 -5.1141 2.00000 156 -5.0438 2.00000 157 -5.0339 2.00000 158 -4.8391 2.00000 159 -4.8312 2.00000 160 -4.7827 2.00000 161 -4.7477 2.00000 162 -4.6181 2.00000 163 -4.5971 2.00000 164 -4.5009 2.00000 165 -4.4752 2.00000 166 -4.3992 2.00000 167 -4.3201 2.00000 168 -4.2364 2.00000 169 -4.0988 2.00000 170 -3.9962 2.00000 171 -3.7518 2.00000 172 -3.7480 2.00000 173 -3.6467 2.00000 174 -3.6402 2.00000 175 -3.6319 2.00000 176 -3.6103 2.00000 177 -3.5924 2.00000 178 -3.5268 2.00000 179 -3.5101 2.00000 180 -3.4792 2.00000 181 -3.4396 2.00000 182 -3.3927 2.00000 183 -3.3744 2.00000 184 -3.3430 2.00000 185 -3.3385 2.00000 186 -3.3273 2.00000 187 -3.2733 2.00000 188 -3.2373 2.00000 189 -3.2310 2.00000 190 -3.1707 2.00000 191 -3.1359 2.00000 192 -3.1310 2.00000 193 -3.1305 2.00000 194 -3.1287 2.00000 195 -3.0733 2.00000 196 -3.0029 2.00000 197 -2.9979 2.00000 198 -2.9845 2.00000 199 -2.9574 2.00000 200 -2.9401 2.00000 201 -2.8905 2.00000 202 -2.7915 2.00000 203 -2.7763 2.00000 204 -2.7714 2.00000 205 -2.7268 2.00000 206 -2.7127 2.00000 207 -2.6861 2.00000 208 -2.6314 2.00000 209 -2.5997 2.00000 210 -2.5635 2.00000 211 -2.5529 2.00000 212 -2.5081 2.00000 213 -2.4819 2.00000 214 -2.4636 2.00000 215 -2.4498 2.00000 216 -2.4366 2.00000 217 -2.4276 2.00000 218 -2.3381 2.00000 219 -2.2568 2.00000 220 -2.2157 2.00000 221 -2.2111 2.00000 222 -2.1842 2.00000 223 -2.1775 2.00000 224 -1.9811 2.00000 225 -1.9507 2.00000 226 -1.9483 2.00000 227 -1.9452 2.00000 228 -1.8951 2.00000 229 -1.8509 2.00000 230 -1.7650 2.00000 231 -1.7555 2.00000 232 -1.7399 2.00000 233 -1.7184 2.00000 234 -1.6692 2.00000 235 -1.6615 2.00000 236 -1.6418 2.00000 237 -1.5893 2.00000 238 -1.5729 2.00000 239 -1.4597 2.00000 240 -1.4478 2.00000 241 -1.4374 2.00000 242 -1.4141 2.00000 243 -1.3586 2.00000 244 -1.3333 2.00000 245 -1.3290 2.00000 246 -1.2684 2.00000 247 -1.2261 2.00000 248 -1.2153 2.00000 249 -1.1905 2.00000 250 -1.1855 2.00000 251 -1.1639 2.00000 252 -1.1471 2.00000 253 -1.1387 2.00000 254 -1.1235 2.00000 255 -1.0896 2.00000 256 -1.0741 2.00000 257 -1.0496 2.00000 258 -1.0225 2.00000 259 -1.0203 2.00000 260 -1.0115 2.00000 261 -1.0113 2.00000 262 -1.0069 2.00000 263 -0.9801 2.00000 264 -0.9554 2.00000 265 -0.9041 2.00000 266 -0.9018 2.00000 267 -0.8899 2.00000 268 -0.8832 2.00000 269 -0.8712 2.00000 270 -0.8557 2.00000 271 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3.23074 -0.020820 -0.052404 -0.016462 15.15309 3.09978 6.19365 0.020820 -0.052404 0.016462 24.91664 5.21414 6.16670 0.020820 0.052404 0.016462 13.30951 5.21414 3.20379 -0.020820 0.052404 -0.016462 11.97980 -0.00000 7.94306 0.128429 -0.000000 0.051261 6.71926 -0.00000 1.48133 -0.128429 -0.000000 -0.051261 1.62848 -0.00000 2.28972 0.081150 -0.000000 -0.060416 17.07057 -0.00000 7.13467 -0.081150 -0.000000 0.060416 0.28464 -0.00000 3.07775 0.040531 -0.000000 0.051706 18.41442 -0.00000 6.34664 -0.040531 -0.000000 -0.051706 10.56371 -0.00000 7.20023 0.083850 -0.000000 0.055373 8.13535 -0.00000 2.22416 -0.083850 -0.000000 -0.055373 9.02011 -0.00000 7.54956 0.091903 -0.000000 -0.030761 9.67894 -0.00000 1.87484 -0.091903 -0.000000 0.030761 4.25837 2.55051 6.84911 -0.032440 0.018454 -0.024484 14.44069 2.55051 2.57528 0.032440 0.018454 0.024484 24.20424 5.76341 2.54833 0.032440 -0.018454 0.024484 14.02191 5.76341 6.82216 -0.032440 -0.018454 -0.024484 3.05165 2.12381 5.91822 0.022308 0.041563 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0.047994 -0.026578 0.037994 3.66805 2.12366 3.15173 0.009650 0.016564 -0.001191 15.03100 2.12366 6.27267 -0.009650 0.016564 0.001191 24.79455 6.19026 6.24572 -0.009650 -0.016564 0.001191 13.43160 6.19026 3.12478 0.009650 -0.016564 -0.001191 22.23409 3.28396 2.68225 0.041045 0.003213 0.008889 15.99207 3.28396 6.68825 -0.041045 0.003213 -0.008889 6.22852 5.02996 6.71520 -0.041045 -0.003213 -0.008889 12.47054 5.02996 2.70920 0.041045 -0.003213 0.008889 12.90902 -0.00000 7.59192 -0.058838 -0.000000 -0.013610 5.79004 -0.00000 1.83247 0.058838 -0.000000 0.013610 12.02692 -0.00000 8.92475 -0.052527 -0.000000 -0.071082 6.67214 -0.00000 0.49964 0.052527 -0.000000 0.071082 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8382435859 eV energy without entropy= -688.8382435859 energy(sigma->0) = -688.83824359 d Force = 0.1046318E-01[ 0.533E-02, 0.156E-01] d Energy = 0.1199439E-01-0.153E-02 d Force = 0.1800383E+00[ 0.213E+00, 0.147E+00] d Ewald = 0.2491671E+01-0.231E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011994 1 .order -0.012336 -0.018122 -0.006550 (g-gl).g = 0.583E-01 g.g = 0.549E-01 gl.gl = 0.607E-01 g(Force) = 0.523E-01 g(Stress)= 0.262E-02 ortho =-0.334E-02 gamma = 0.96063 trial = 0.35061 opt step = 0.54907 (harmonic = 0.54907) maximal distance =0.01432366 next E = -688.840439 (d E = -0.01419) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.2274664E-02 (-0.1160186E+00) number of electron 560.0000048 magnetization augmentation part 35.1230062 magnetization free energy = -0.676856379593E+03 energy without entropy= -0.676856379593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1441384E-02 (-0.2421207E-02) number of electron 560.0000048 magnetization augmentation part 35.1270369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1298 1.1298 free energy = -0.676857820977E+03 energy without entropy= -0.676857820977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.4623508E-03 (-0.8900016E-04) number of electron 560.0000048 magnetization augmentation part 35.1270369 magnetization free energy = -0.676857358626E+03 energy without entropy= -0.676857358626E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3998 2 -35.3998 3 -35.1306 4 -35.1306 5 -35.1076 6 -35.1076 7 -35.1076 8 -35.1076 9 -39.3412 10 -39.6330 11 -39.1020 12 -39.1020 13 -38.9609 14 -38.9609 15 -38.9609 16 -38.9609 17 -95.0345 18 -95.0345 19 -95.0345 20 -95.0345 21 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2.00000 227 -1.9409 2.00000 228 -1.8908 2.00000 229 -1.8531 2.00000 230 -1.7651 2.00000 231 -1.7591 2.00000 232 -1.7378 2.00000 233 -1.7158 2.00000 234 -1.6681 2.00000 235 -1.6595 2.00000 236 -1.6415 2.00000 237 -1.5872 2.00000 238 -1.5717 2.00000 239 -1.4603 2.00000 240 -1.4482 2.00000 241 -1.4377 2.00000 242 -1.4145 2.00000 243 -1.3584 2.00000 244 -1.3329 2.00000 245 -1.3291 2.00000 246 -1.2678 2.00000 247 -1.2258 2.00000 248 -1.2155 2.00000 249 -1.1899 2.00000 250 -1.1850 2.00000 251 -1.1630 2.00000 252 -1.1464 2.00000 253 -1.1370 2.00000 254 -1.1229 2.00000 255 -1.0903 2.00000 256 -1.0741 2.00000 257 -1.0495 2.00000 258 -1.0240 2.00000 259 -1.0219 2.00000 260 -1.0109 2.00000 261 -1.0106 2.00000 262 -1.0059 2.00000 263 -0.9809 2.00000 264 -0.9559 2.00000 265 -0.9048 2.00000 266 -0.9008 2.00000 267 -0.8895 2.00000 268 -0.8848 2.00000 269 -0.8707 2.00000 270 -0.8553 2.00000 271 -0.8399 2.00000 272 -0.8336 2.00000 273 -0.8225 2.00000 274 -0.8073 2.00000 275 -0.7094 2.00000 276 -0.6853 2.00000 277 -0.6845 2.00000 278 -0.6836 2.00000 279 -0.6336 2.00000 280 -0.6071 2.00000 281 4.2936 0.00000 282 5.2065 0.00000 283 5.5510 0.00000 284 5.9242 0.00000 285 6.0253 0.00000 286 6.2042 0.00000 287 6.2838 0.00000 288 6.3415 0.00000 289 6.3822 0.00000 290 6.4230 0.00000 291 6.8099 0.00000 292 6.8099 0.00000 293 6.8388 0.00000 294 6.9878 0.00000 295 7.0492 0.00000 296 7.0830 0.00000 297 7.1947 0.00000 298 7.1953 0.00000 299 7.3442 0.00000 300 7.3463 0.00000 301 7.4327 0.00000 302 7.4700 0.00000 303 7.4980 0.00000 304 7.5598 0.00000 305 7.6022 0.00000 306 7.6255 0.00000 307 7.6824 0.00000 308 7.7208 0.00000 309 7.7235 0.00000 310 7.7407 0.00000 311 7.8218 0.00000 312 7.8550 0.00000 313 7.8828 0.00000 314 7.9008 0.00000 315 7.9526 0.00000 316 7.9735 0.00000 317 8.0057 0.00000 318 8.0245 0.00000 319 8.0516 0.00000 320 8.0646 0.00000 321 8.0784 0.00000 322 8.0851 0.00000 323 8.1792 0.00000 324 8.1854 0.00000 325 8.2216 0.00000 326 8.2314 0.00000 327 8.2897 0.00000 328 8.2966 0.00000 329 8.3039 0.00000 330 8.4446 0.00000 331 8.4752 0.00000 332 8.5048 0.00000 333 8.5116 0.00000 334 8.5378 0.00000 335 8.5724 0.00000 336 8.6242 0.00000 337 8.6596 0.00000 338 8.6730 0.00000 339 8.6909 0.00000 340 8.6921 0.00000 341 8.7227 0.00000 342 8.7819 0.00000 343 8.7866 0.00000 344 8.7915 0.00000 345 8.8753 0.00000 346 8.8974 0.00000 347 8.9110 0.00000 348 8.9540 0.00000 349 8.9765 0.00000 350 8.9959 0.00000 351 9.0120 0.00000 352 9.0258 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1205 2.00000 2 -28.1205 2.00000 3 -27.8652 2.00000 4 -27.8652 2.00000 5 -27.8368 2.00000 6 -27.8368 2.00000 7 -27.8298 2.00000 8 -27.8298 2.00000 9 -23.4505 2.00000 10 -23.4423 2.00000 11 -23.3865 2.00000 12 -23.3815 2.00000 13 -23.2834 2.00000 14 -23.2755 2.00000 15 -23.2223 2.00000 16 -23.2179 2.00000 17 -20.8294 2.00000 18 -20.8209 2.00000 19 -20.5385 2.00000 20 -20.5233 2.00000 21 -19.9735 2.00000 22 -19.9702 2.00000 23 -19.9554 2.00000 24 -19.9432 2.00000 25 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Force = 0.1712363E-02[ 0.409E-03, 0.302E-02] d Energy = 0.2494048E-02-0.782E-03 d Force = 0.1341881E+00[ 0.145E+00, 0.124E+00] d Ewald = 0.1441062E+01-0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2509077E-02 (-0.3668115E+00) number of electron 560.0000057 magnetization augmentation part 35.1277094 magnetization free energy = -0.676860330054E+03 energy without entropy= -0.676860330054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4067282E-02 (-0.7921893E-02) number of electron 560.0000057 magnetization augmentation part 35.1418269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0374 1.0374 free energy = -0.676864397335E+03 energy without entropy= -0.676864397335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1293075E-02 (-0.3306040E-03) number of electron 560.0000057 magnetization augmentation part 35.1459739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 1.0761 1.9354 free energy = -0.676863104260E+03 energy without entropy= -0.676863104260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3817391E-03 (-0.1410844E-03) number of electron 560.0000057 magnetization augmentation part 35.1459739 magnetization free energy = -0.676862722521E+03 energy without entropy= -0.676862722521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4004 2 -35.4004 3 -35.1283 4 -35.1283 5 -35.1047 6 -35.1047 7 -35.1047 8 -35.1047 9 -39.3355 10 -39.6286 11 -39.1034 12 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1123.14348 1123.14348 1123.14348 Ewald -5013.11812 -7724.16774 -7826.27776 -0.00000 0.00000 318.59136 Hartree 5978.76629 4162.01738 4237.90774 -0.00000 -0.00002 278.73939 E(xc) -2507.12074 -2512.56145 -2512.42596 0.00016 0.00001 0.57426 Local -9150.41042 -4838.38214 -4797.49686 0.00210 0.00004 -611.02910 n-local -684.14627 -689.23749 -693.36888 0.00071 -0.00387 -0.91095 augment 153.44128 166.65141 164.57552 -0.00136 0.00001 1.67849 Kinetic 10112.81506 10326.22650 10318.31944 0.06585 0.00216 12.03087 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.10075 -13.30275 -14.07568 -0.00000 0.00000 0.25160 ------------------------------------------------------------------------------------- Total 0.26981 0.38721 0.30105 0.00000 0.00000 -0.07408 in kB 0.28118 0.40352 0.31373 0.00000 0.00000 -0.07720 external pressure = 0.33 kB 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-0.049089 -0.015496 15.02777 2.11790 6.26481 -0.006411 -0.049089 0.015496 24.79377 6.18381 6.23173 -0.006411 0.049089 0.015496 13.43605 6.18381 3.12025 0.006411 0.049089 -0.015496 22.23845 3.27613 2.66935 0.031072 -0.001275 0.003459 15.99137 3.27613 6.68262 -0.031072 -0.001275 -0.003459 6.22537 5.02557 6.71570 -0.031072 0.001275 -0.003459 12.47245 5.02557 2.70244 0.031072 0.001275 0.003459 12.90841 -0.00000 7.58876 0.037207 0.000000 -0.024058 5.78941 -0.00000 1.82937 -0.037207 0.000000 0.024058 12.02388 -0.00000 8.92001 -0.024058 0.000000 0.027822 6.67394 -0.00000 0.49813 0.024058 -0.000000 -0.027822 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8564800808 eV energy without entropy= -688.8564800808 energy(sigma->0) = -688.85648008 d Force = 0.1504073E-01[ 0.797E-02, 0.221E-01] d Energy = 0.1574245E-01-0.702E-03 d Force =-0.1989642E+01[-0.199E+01,-0.199E+01] d Ewald = 0.1882417E+01-0.387E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015742 1 .order -0.015857 -0.023923 -0.007790 (g-gl).g = 0.385E-01 g.g = 0.564E-01 gl.gl = 0.549E-01 g(Force) = 0.552E-01 g(Stress)= 0.114E-02 ortho = 0.702E-02 gamma = 0.70175 trial = 0.39030 opt step = 0.57875 (harmonic = 0.57875) maximal distance =0.01132254 next E = -688.858475 (d E = -0.01774) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.3571868E-02 (-0.8623653E-01) number of electron 560.0000063 magnetization augmentation part 35.1431045 magnetization free energy = -0.676859532392E+03 energy without entropy= -0.676859532392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9975285E-03 (-0.1910468E-02) number of electron 560.0000063 magnetization augmentation part 35.1496038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 1.0566 free energy = -0.676860529920E+03 energy without entropy= -0.676860529920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2870488E-03 (-0.7366663E-04) number of electron 560.0000063 magnetization augmentation part 35.1496038 magnetization free energy = -0.676860242872E+03 energy without entropy= -0.676860242872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1256 4 -35.1256 5 -35.1016 6 -35.1016 7 -35.1016 8 -35.1016 9 -39.3326 10 -39.6263 11 -39.1047 12 -39.1047 13 -38.9527 14 -38.9527 15 -38.9527 16 -38.9527 17 -95.0200 18 -95.0200 19 -95.0200 20 -95.0200 21 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6.26246 -0.005199 -0.074572 0.020546 24.79335 6.18167 6.22756 -0.005199 0.074572 0.020546 13.43724 6.18167 3.11882 0.005199 0.074572 -0.020546 22.23979 3.27377 2.66559 0.013774 0.000054 -0.005278 15.99079 3.27377 6.68079 -0.013774 0.000054 0.005278 6.22415 5.02411 6.71568 -0.013774 -0.000054 0.005278 12.47315 5.02411 2.70049 0.013774 -0.000054 -0.005278 12.90782 -0.00000 7.58771 0.091875 0.000000 -0.033947 5.78947 -0.00000 1.82846 -0.091875 0.000000 0.033947 12.02270 -0.00000 8.91827 -0.011499 0.000000 0.076813 6.67459 -0.00000 0.49790 0.011499 0.000000 -0.076813 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8590135291 eV energy without entropy= -688.8590135291 energy(sigma->0) = -688.85901353 d Force = 0.2581581E-02[ 0.132E-02, 0.385E-02] d Energy = 0.2533448E-02 0.481E-04 d Force =-0.9569067E+00[-0.956E+00,-0.958E+00] d Ewald = 0.9164094E+00-0.187E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3638679E-02 (-0.2681742E+00) number of electron 560.0000068 magnetization augmentation part 35.1410998 magnetization free energy = -0.676864168599E+03 energy without entropy= -0.676864168599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3443024E-02 (-0.6071407E-02) number of electron 560.0000068 magnetization augmentation part 35.1439723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 free energy = -0.676867611624E+03 energy without entropy= -0.676867611624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.8208732E-03 (-0.2624424E-03) number of electron 560.0000068 magnetization augmentation part 35.1439723 magnetization free energy = -0.676866790751E+03 energy without entropy= -0.676866790751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4000 2 -35.4000 3 -35.1289 4 -35.1289 5 -35.1052 6 -35.1052 7 -35.1052 8 -35.1052 9 -39.3199 10 -39.6256 11 -39.0983 12 -39.0983 13 -38.9512 14 -38.9512 15 -38.9512 16 -38.9512 17 -95.0175 18 -95.0175 19 -95.0175 20 -95.0175 21 -94.8628 22 -94.8628 23 -94.8628 24 -94.8628 25 -93.8596 26 -93.8596 27 -93.5131 28 -93.5131 29 -93.3224 30 -93.3224 31 -93.3224 32 -93.3224 33 -74.4067 34 -74.4067 35 -74.4067 36 -74.4067 37 -74.4737 38 -74.4737 39 -74.4737 40 -74.4737 41 -74.5497 42 -74.5497 43 -74.5497 44 -74.5497 45 -74.6390 46 -74.6390 47 -74.6390 48 -74.6390 49 -74.5421 50 -74.5421 51 -74.5421 52 -74.5421 53 -74.5349 54 -74.5349 55 -74.5349 56 -74.5349 57 -74.5951 58 -74.5951 59 -74.5951 60 -74.5951 61 -74.1902 62 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0.224E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24961 -0.00000 3.96155 -0.006237 -0.000000 -0.007022 5.44798 -0.00000 5.45177 0.006237 -0.000000 0.007022 2.99738 -0.00000 8.86237 0.000401 -0.000000 -0.004220 15.70021 -0.00000 0.55095 -0.000401 -0.000000 0.004220 22.60397 5.08677 7.95749 0.016161 0.010140 -0.034540 15.63065 5.08677 1.37924 -0.016161 0.010140 0.034540 5.86213 3.20550 1.41753 -0.016161 -0.010140 0.034540 12.83546 3.20550 7.99579 0.016161 -0.010140 -0.034540 9.34879 -0.00000 4.70666 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.46453 4.14613 4.72581 -0.000000 -0.000000 -0.000000 14.23305 4.14613 4.68751 -0.000000 -0.000000 -0.000000 19.31862 4.12884 2.28514 0.021927 0.047005 -0.004653 18.91600 4.12884 7.05158 -0.021927 0.047005 0.004653 9.14748 4.16343 7.08988 -0.021927 -0.047005 0.004653 9.55011 4.16343 2.32344 0.021927 -0.047005 -0.004653 21.01268 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0.040912 0.022891 0.041887 20.19527 1.85473 6.08613 0.033685 -0.037695 -0.049194 18.03936 1.85473 3.25059 -0.033685 -0.037695 0.049194 8.27084 6.43753 3.28889 -0.033685 0.037695 0.049194 10.42675 6.43753 6.12443 0.033685 0.037695 -0.049194 18.87728 1.70127 6.90295 0.069679 0.029557 0.015026 19.35734 1.70127 2.43377 -0.069679 0.029557 -0.015026 9.58882 6.59100 2.47207 -0.069679 -0.029557 -0.015026 9.10876 6.59100 6.94125 0.069679 -0.029557 0.015026 3.67177 2.11206 3.15417 -0.007483 -0.000406 -0.016489 15.02581 2.11206 6.25915 0.007483 -0.000406 0.016489 24.79433 6.18021 6.22085 0.007483 0.000406 0.016489 13.44029 6.18021 3.11587 -0.007483 0.000406 -0.016489 22.24402 3.27014 2.65868 -0.018292 0.007394 -0.019661 15.99060 3.27014 6.67804 0.018292 0.007394 0.019661 6.22208 5.02213 6.71634 0.018292 -0.007394 0.019661 12.47551 5.02213 2.69698 -0.018292 -0.007394 -0.019661 12.90951 -0.00000 7.58569 0.076061 -0.000000 -0.020044 5.78808 -0.00000 1.82763 -0.076061 -0.000000 0.020044 12.02114 -0.00000 8.91758 -0.003452 -0.000000 0.017881 6.67645 -0.00000 0.49574 0.003452 -0.000000 -0.017881 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8701580700 eV energy without entropy= -688.8701580700 energy(sigma->0) = -688.87015807 d Force = 0.1133003E-01[ 0.423E-02, 0.184E-01] d Energy = 0.1114454E-01 0.185E-03 d Force = 0.1934777E+01[ 0.194E+01, 0.193E+01] d Ewald = 0.2966645E+01-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011145 1 .order -0.011594 -0.018625 -0.004564 (g-gl).g = 0.411E-01 g.g = 0.384E-01 gl.gl = 0.564E-01 g(Force) = 0.380E-01 g(Stress)= 0.480E-03 ortho = 0.696E-02 gamma = 0.72994 trial = 0.42799 opt step = 0.56689 (harmonic = 0.56689) maximal distance =0.00972831 next E = -688.871349 (d E = -0.01233) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2055420E-02 (-0.2763578E-01) number of electron 560.0000069 magnetization augmentation part 35.1416226 magnetization free energy = -0.676865556204E+03 energy without entropy= -0.676865556204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1629365E-03 (-0.5634877E-03) number of electron 560.0000069 magnetization augmentation part 35.1416226 magnetization free energy = -0.676865719140E+03 energy without entropy= -0.676865719140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3995 2 -35.3995 3 -35.1314 4 -35.1314 5 -35.1081 6 -35.1081 7 -35.1081 8 -35.1081 9 -39.3119 10 -39.6245 11 -39.0942 12 -39.0942 13 -38.9511 14 -38.9511 15 -38.9511 16 -38.9511 17 -95.0160 18 -95.0160 19 -95.0160 20 -95.0160 21 -94.8630 22 -94.8630 23 -94.8630 24 -94.8630 25 -93.8632 26 -93.8632 27 -93.5156 28 -93.5156 29 -93.3200 30 -93.3200 31 -93.3200 32 -93.3200 33 -74.4089 34 -74.4089 35 -74.4089 36 -74.4089 37 -74.4704 38 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120 -38.7075 121 -38.7075 122 -38.7075 123 -38.3933 124 -38.3934 125 -38.3933 126 -38.3934 127 -38.8114 128 -38.8114 129 -38.9481 130 -38.9481 E-fermi : -0.3436 XC(G=0): -8.5052 alpha+bet : -7.6659 Fermi energy: -0.3436301768 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1200 2.00000 2 -28.1200 2.00000 3 -27.8662 2.00000 4 -27.8660 2.00000 5 -27.8375 2.00000 6 -27.8373 2.00000 7 -27.8303 2.00000 8 -27.8303 2.00000 9 -23.4654 2.00000 10 -23.4555 2.00000 11 -23.4001 2.00000 12 -23.3969 2.00000 13 -23.2587 2.00000 14 -23.2517 2.00000 15 -23.1981 2.00000 16 -23.1925 2.00000 17 -20.7989 2.00000 18 -20.7904 2.00000 19 -20.4688 2.00000 20 -20.4532 2.00000 21 -19.9860 2.00000 22 -19.9829 2.00000 23 -19.9613 2.00000 24 -19.9429 2.00000 25 -19.9013 2.00000 26 -19.8939 2.00000 27 -19.8753 2.00000 28 -19.8684 2.00000 29 -19.8536 2.00000 30 -19.8509 2.00000 31 -19.8066 2.00000 32 -19.7970 2.00000 33 -19.7575 2.00000 34 -19.7510 2.00000 35 -19.6475 2.00000 36 -19.6460 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-.883E+02 0.642E-01 0.000E+00 0.815E+01 -.575E-03 0.157E-06 0.315E-02 ----------------------------------------------------------------------------------------------- -.169E-09 0.256E-10 0.342E-09 0.237E-12 0.528E-13 0.142E-13 0.311E-13 0.178E-13 -.107E-13 0.325E-10 -.829E-10 -.155E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25031 -0.00000 3.96053 -0.012283 0.000000 -0.006955 5.44737 -0.00000 5.45186 0.012283 0.000000 0.006955 2.99655 -0.00000 8.86298 0.000000 0.000000 -0.002893 15.70114 -0.00000 0.54941 -0.000000 0.000000 0.002893 22.60489 5.08597 7.95578 0.012040 0.008445 -0.032840 15.63104 5.08597 1.37781 -0.012040 0.008445 0.032840 5.86191 3.20448 1.41721 -0.012040 -0.008445 0.032840 12.83577 3.20448 7.99518 0.012040 -0.008445 -0.032840 9.34884 -0.00000 4.70620 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.46428 4.14522 4.72590 0.000000 0.000000 -0.000000 14.23340 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6.67715 0.029500 0.010024 0.024563 6.22141 5.02149 6.71655 0.029500 -0.010024 0.024563 12.47627 5.02149 2.69585 -0.029500 -0.010024 -0.024563 12.91005 -0.00000 7.58503 0.071599 0.000000 -0.015902 5.78763 -0.00000 1.82737 -0.071599 0.000000 0.015902 12.02063 -0.00000 8.91735 -0.000341 0.000000 -0.000274 6.67705 -0.00000 0.49504 0.000341 0.000000 0.000274 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8705781174 eV energy without entropy= -688.8705781174 energy(sigma->0) = -688.87057812 d Force = 0.6706851E-03[-0.306E-04, 0.137E-02] d Energy = 0.4200474E-03 0.251E-03 d Force = 0.6325825E+00[ 0.634E+00, 0.632E+00] d Ewald = 0.9708230E+00-0.338E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4090071E-02 (-0.1773246E+00) number of electron 560.0000075 magnetization augmentation part 35.1355984 magnetization free energy = -0.676869646275E+03 energy without entropy= -0.676869646275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2204198E-02 (-0.3814943E-02) number of electron 560.0000076 magnetization augmentation part 35.1374920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 1.0875 free energy = -0.676871850473E+03 energy without entropy= -0.676871850473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6343954E-03 (-0.1325185E-03) number of electron 560.0000076 magnetization augmentation part 35.1374920 magnetization free energy = -0.676871216077E+03 energy without entropy= -0.676871216077E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1348 4 -35.1348 5 -35.1097 6 -35.1097 7 -35.1097 8 -35.1097 9 -39.3019 10 -39.6318 11 -39.0844 12 -39.0844 13 -38.9504 14 -38.9504 15 -38.9504 16 -38.9504 17 -95.0161 18 -95.0161 19 -95.0161 20 -95.0161 21 -94.8637 22 -94.8637 23 -94.8637 24 -94.8637 25 -93.8729 26 -93.8729 27 -93.5192 28 -93.5192 29 -93.3203 30 -93.3203 31 -93.3203 32 -93.3203 33 -74.4122 34 -74.4122 35 -74.4122 36 -74.4122 37 -74.4674 38 -74.4674 39 -74.4674 40 -74.4674 41 -74.5573 42 -74.5573 43 -74.5573 44 -74.5573 45 -74.6345 46 -74.6345 47 -74.6345 48 -74.6345 49 -74.5448 50 -74.5448 51 -74.5448 52 -74.5448 53 -74.5258 54 -74.5258 55 -74.5258 56 -74.5258 57 -74.5914 58 -74.5913 59 -74.5914 60 -74.5913 61 -74.1936 62 -74.1936 63 -74.1936 64 -74.1936 65 -76.0779 66 -76.0779 67 -75.6232 68 -75.6232 69 -75.2872 70 -75.2872 71 -75.2872 72 -75.2872 73 -74.8598 74 -74.8598 75 -74.8598 76 -74.8598 77 -75.1884 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7.93625 -0.072176 0.001250 0.045211 11.16794 5.23857 1.47462 0.072176 0.001250 -0.045211 22.50820 5.56314 4.91864 -0.080418 0.001746 0.036379 15.73112 5.56314 4.40847 0.080418 0.001746 -0.036379 5.96052 2.72255 4.45035 0.080418 -0.001746 -0.036379 12.73760 2.72255 4.96052 -0.080418 -0.001746 0.036379 3.40158 2.70491 0.16538 -0.033568 0.034968 -0.003774 15.29653 2.70491 9.24549 0.033568 0.034968 0.003774 25.06713 5.58078 9.20360 0.033568 -0.034968 0.003774 13.17219 5.58078 0.12350 -0.033568 -0.034968 -0.003774 0.65088 -0.00000 2.18052 0.065442 -0.000000 0.006504 18.04724 -0.00000 7.23035 -0.065442 -0.000000 -0.006504 9.64429 -0.00000 6.78357 0.069671 -0.000000 0.184780 9.05383 -0.00000 2.62730 -0.069671 -0.000000 -0.184780 3.58949 2.89536 6.17714 -0.081265 -0.023564 -0.079947 15.10863 2.89536 3.23373 0.081265 -0.023564 0.079947 24.87923 5.39032 3.19184 0.081265 0.023564 0.079947 13.36009 5.39032 6.13526 -0.081265 0.023564 -0.079947 19.89339 5.92902 1.47283 -0.065676 0.016978 0.044727 18.34593 5.92902 7.85428 0.065676 0.016978 -0.044727 8.57533 2.35666 7.89616 0.065676 -0.016978 -0.044727 10.12279 2.35666 1.51471 -0.065676 -0.016978 0.044727 19.33070 2.27557 6.24937 0.018687 -0.013271 0.002019 18.90862 2.27557 3.07773 -0.018687 -0.013271 -0.002019 9.13802 6.01011 3.11962 -0.018687 0.013271 -0.002019 9.56010 6.01011 6.29125 0.018687 0.013271 0.002019 3.54403 3.08352 3.23154 0.021460 -0.057067 0.005931 15.15409 3.08352 6.17933 -0.021460 -0.057067 -0.005931 24.92469 5.20217 6.13745 -0.021460 0.057067 -0.005931 13.31463 5.20217 3.18966 0.021460 0.057067 0.005931 11.98485 -0.00000 7.93569 0.014189 -0.000000 0.018560 6.71327 -0.00000 1.47518 -0.014189 -0.000000 -0.018560 1.63891 -0.00000 2.27731 0.021489 -0.000000 -0.046192 17.05921 -0.00000 7.13356 -0.021489 -0.000000 0.046192 0.31332 -0.00000 3.09887 0.089344 -0.000000 -0.000437 18.38479 -0.00000 6.31200 -0.089344 -0.000000 0.000437 10.57113 -0.00000 7.19269 -0.040633 -0.000000 -0.054179 8.12698 -0.00000 2.21818 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1.85285 6.07659 0.001290 -0.026674 -0.038839 18.04189 1.85285 3.25052 -0.001290 -0.026674 0.038839 8.27129 6.43284 3.29240 -0.001290 0.026674 0.038839 10.42682 6.43284 6.11847 0.001290 0.026674 -0.038839 18.88641 1.69546 6.90660 0.078742 0.035009 0.000225 19.35291 1.69546 2.42050 -0.078742 0.035009 -0.000225 9.58231 6.59022 2.46238 -0.078742 -0.035009 -0.000225 9.11580 6.59022 6.94849 0.078742 -0.035009 0.000225 3.67299 2.10768 3.15465 -0.013579 0.037011 -0.012833 15.02513 2.10768 6.25622 0.013579 0.037011 0.012833 24.79573 6.17800 6.21433 0.013579 -0.037011 0.012833 13.44359 6.17800 3.11277 -0.013579 -0.037011 -0.012833 22.24838 3.26611 2.65122 0.002174 0.003327 -0.004852 15.99094 3.26611 6.67589 -0.002174 0.003327 0.004852 6.22033 5.01958 6.71777 -0.002174 -0.003327 0.004852 12.47778 5.01958 2.69310 0.002174 -0.003327 -0.004852 12.91253 -0.00000 7.58375 -0.010250 -0.000000 0.018034 5.78558 -0.00000 1.82712 0.010250 -0.000000 -0.018034 12.01958 -0.00000 8.91737 0.001731 -0.000000 -0.055629 6.67853 -0.00000 0.49350 -0.001731 -0.000000 0.055629 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8796234506 eV energy without entropy= -688.8796234506 energy(sigma->0) = -688.87962345 d Force = 0.9739564E-02[ 0.818E-02, 0.113E-01] d Energy = 0.9045333E-02 0.694E-03 d Force = 0.1095665E+01[ 0.111E+01, 0.108E+01] d Ewald = 0.1983638E+01-0.888E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009045 1 .order -0.009776 -0.011544 -0.008007 (g-gl).g = 0.450E-01 g.g = 0.397E-01 gl.gl = 0.384E-01 g(Force) = 0.396E-01 g(Stress)= 0.130E-03 ortho = 0.409E-03 gamma = 1.17134 trial = 0.28736 opt step = 0.93785 (harmonic = 0.93785) maximal distance =0.02267353 next E = -688.889416 (d E = -0.01884) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1136448E-01 (-0.9067946E+00) number of electron 560.0000082 magnetization augmentation part 35.1221128 magnetization free energy = -0.676860485994E+03 energy without entropy= -0.676860485994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1190800E-01 (-0.1952182E-01) number of electron 560.0000082 magnetization augmentation part 35.1269767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0588 1.0588 free energy = -0.676872393989E+03 energy without entropy= -0.676872393989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2658361E-02 (-0.7831097E-03) number of electron 560.0000082 magnetization augmentation part 35.1298824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 1.0501 1.8307 free energy = -0.676869735628E+03 energy without entropy= -0.676869735628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.7372362E-03 (-0.3245236E-03) number of electron 560.0000082 magnetization augmentation part 35.1298824 magnetization free energy = -0.676868998392E+03 energy without entropy= -0.676868998392E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4061 2 -35.4061 3 -35.1427 4 -35.1427 5 -35.1091 6 -35.1091 7 -35.1091 8 -35.1091 9 -39.2836 10 -39.6572 11 -39.0602 12 -39.0602 13 -38.9509 14 -38.9509 15 -38.9509 16 -38.9509 17 -95.0235 18 -95.0235 19 -95.0235 20 -95.0235 21 -94.8579 22 -94.8579 23 -94.8579 24 -94.8579 25 -93.8904 26 -93.8904 27 -93.5278 28 -93.5278 29 -93.3258 30 -93.3258 31 -93.3258 32 -93.3258 33 -74.4184 34 -74.4184 35 -74.4184 36 -74.4184 37 -74.4667 38 -74.4667 39 -74.4667 40 -74.4667 41 -74.5566 42 -74.5566 43 -74.5566 44 -74.5566 45 -74.6436 46 -74.6436 47 -74.6436 48 -74.6436 49 -74.5614 50 -74.5614 51 -74.5614 52 -74.5614 53 -74.5157 54 -74.5156 55 -74.5157 56 -74.5156 57 -74.5874 58 -74.5874 59 -74.5874 60 -74.5874 61 -74.1803 62 -74.1803 63 -74.1803 64 -74.1803 65 -76.0625 66 -76.0625 67 -75.5849 68 -75.5849 69 -75.2789 70 -75.2789 71 -75.2789 72 -75.2789 73 -74.8532 74 -74.8532 75 -74.8532 76 -74.8532 77 -75.1889 78 -75.1889 79 -75.1889 80 -75.1889 81 -75.1222 82 -75.1222 83 -75.1222 84 -75.1222 85 -75.3043 86 -75.3043 87 -39.2022 88 -39.2022 89 -39.9031 90 -39.9031 91 -38.3460 92 -38.3460 93 -39.7117 94 -39.7117 95 -38.3974 96 -38.3974 97 -38.3974 98 -38.3974 99 -38.9245 100 -38.9245 101 -38.9245 102 -38.9245 103 -38.1357 104 -38.1358 105 -38.1357 106 -38.1358 107 -38.6990 108 -38.6990 109 -38.6990 110 -38.6990 111 -38.8395 112 -38.8395 113 -38.8395 114 -38.8395 115 -38.8894 116 -38.8894 117 -38.8894 118 -38.8894 119 -38.6851 120 -38.6852 121 -38.6851 122 -38.6852 123 -38.3443 124 -38.3443 125 -38.3443 126 -38.3443 127 -38.7252 128 -38.7252 129 -38.9005 130 -38.9005 E-fermi : -0.3243 XC(G=0): -8.5072 alpha+bet : -7.6681 Fermi energy: -0.3242713683 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1259 2.00000 2 -28.1259 2.00000 3 -27.8769 2.00000 4 -27.8767 2.00000 5 -27.8382 2.00000 6 -27.8381 2.00000 7 -27.8311 2.00000 8 -27.8311 2.00000 9 -23.4456 2.00000 10 -23.4356 2.00000 11 -23.3796 2.00000 12 -23.3763 2.00000 13 -23.2867 2.00000 14 -23.2796 2.00000 15 -23.2253 2.00000 16 -23.2197 2.00000 17 -20.7812 2.00000 18 -20.7729 2.00000 19 -20.4210 2.00000 20 -20.4052 2.00000 21 -19.9728 2.00000 22 -19.9696 2.00000 23 -19.9428 2.00000 24 -19.9257 2.00000 25 -19.8921 2.00000 26 -19.8850 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2.00000 177 -3.5932 2.00000 178 -3.5225 2.00000 179 -3.5137 2.00000 180 -3.4817 2.00000 181 -3.4444 2.00000 182 -3.4109 2.00000 183 -3.3647 2.00000 184 -3.3430 2.00000 185 -3.3286 2.00000 186 -3.3184 2.00000 187 -3.2661 2.00000 188 -3.2329 2.00000 189 -3.2185 2.00000 190 -3.1577 2.00000 191 -3.1370 2.00000 192 -3.1340 2.00000 193 -3.1198 2.00000 194 -3.1102 2.00000 195 -3.0630 2.00000 196 -3.0026 2.00000 197 -2.9958 2.00000 198 -2.9614 2.00000 199 -2.9404 2.00000 200 -2.9307 2.00000 201 -2.8909 2.00000 202 -2.7855 2.00000 203 -2.7698 2.00000 204 -2.7624 2.00000 205 -2.7217 2.00000 206 -2.6991 2.00000 207 -2.6790 2.00000 208 -2.6229 2.00000 209 -2.5716 2.00000 210 -2.5657 2.00000 211 -2.5538 2.00000 212 -2.4985 2.00000 213 -2.4540 2.00000 214 -2.4530 2.00000 215 -2.4340 2.00000 216 -2.4295 2.00000 217 -2.4290 2.00000 218 -2.3324 2.00000 219 -2.2428 2.00000 220 -2.2088 2.00000 221 -2.1995 2.00000 222 -2.1534 2.00000 223 -2.1501 2.00000 224 -1.9524 2.00000 225 -1.9357 2.00000 226 -1.9351 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0.067671 24.92788 5.19783 6.12626 0.079192 0.054761 0.067671 13.31911 5.19783 3.18617 -0.079192 0.054761 -0.067671 11.98484 -0.00000 7.93280 0.208380 0.000000 0.084391 6.71426 -0.00000 1.47462 -0.208380 0.000000 -0.084391 1.64520 -0.00000 2.26988 0.015683 0.000000 -0.019644 17.05390 -0.00000 7.13754 -0.015683 0.000000 0.019644 0.32739 -0.00000 3.10714 0.099734 0.000000 0.045248 18.37171 -0.00000 6.30027 -0.099734 0.000000 -0.045248 10.57666 -0.00000 7.19192 -0.067403 0.000000 -0.094568 8.12244 -0.00000 2.21550 0.067403 0.000000 0.094568 9.03796 -0.00000 7.54100 0.114847 0.000000 -0.110349 9.66114 -0.00000 1.86642 -0.114847 0.000000 0.110349 4.23920 2.54209 6.85368 0.016589 -0.006244 0.009705 14.45990 2.54209 2.55373 -0.016589 -0.006244 -0.009705 24.23384 5.73281 2.50624 -0.016589 0.006244 -0.009705 14.01315 5.73281 6.80619 0.016589 0.006244 0.009705 3.03131 2.11925 5.92334 0.042268 0.039425 0.015565 15.66779 2.11925 3.48408 -0.042268 0.039425 -0.015565 25.44174 6.15565 3.43659 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2.10084 6.25200 0.017014 0.062485 0.009291 24.79817 6.17406 6.20451 0.017014 -0.062485 0.009291 13.44882 6.17406 3.10792 -0.017014 -0.062485 -0.009291 22.25515 3.25965 2.63938 0.078315 -0.013756 0.041145 15.99184 3.25965 6.67305 -0.078315 -0.013756 -0.041145 6.21790 5.01525 6.72054 -0.078315 0.013756 -0.041145 12.48120 5.01525 2.68688 0.078315 0.013756 0.041145 12.91814 -0.00000 7.58085 -0.189006 0.000000 0.093180 5.78095 -0.00000 1.82657 0.189006 0.000000 -0.093180 12.01722 -0.00000 8.91741 0.008057 0.000000 -0.178510 6.68188 -0.00000 0.49001 -0.008057 0.000000 0.178510 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8854669447 eV energy without entropy= -688.8854669447 energy(sigma->0) = -688.88546694 d Force = 0.8403426E-02[-0.172E-02, 0.185E-01] d Energy = 0.5843494E-02 0.256E-02 d Force = 0.2585625E+01[ 0.266E+01, 0.251E+01] d Ewald = 0.4629563E+01-0.204E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.1146060E-02 (-0.5810801E-01) number of electron 560.0000082 magnetization augmentation part 35.1333393 magnetization free energy = -0.676870881688E+03 energy without entropy= -0.676870881688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8156640E-03 (-0.1259522E-02) number of electron 560.0000082 magnetization augmentation part 35.1318305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 0.9500 free energy = -0.676871697352E+03 energy without entropy= -0.676871697352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.1910089E-03 (-0.3719663E-04) number of electron 560.0000082 magnetization augmentation part 35.1318305 magnetization free energy = -0.676871506343E+03 energy without entropy= -0.676871506343E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4073 2 -35.4073 3 -35.1446 4 -35.1446 5 -35.1099 6 -35.1099 7 -35.1099 8 -35.1099 9 -39.2821 10 -39.6537 11 -39.0621 12 -39.0621 13 -38.9520 14 -38.9520 15 -38.9520 16 -38.9520 17 -95.0210 18 -95.0210 19 -95.0210 20 -95.0210 21 -94.8613 22 -94.8613 23 -94.8613 24 -94.8613 25 -93.8840 26 -93.8840 27 -93.5276 28 -93.5276 29 -93.3252 30 -93.3252 31 -93.3252 32 -93.3252 33 -74.4213 34 -74.4213 35 -74.4213 36 -74.4213 37 -74.4672 38 -74.4672 39 -74.4672 40 -74.4672 41 -74.5600 42 -74.5600 43 -74.5600 44 -74.5600 45 -74.6364 46 -74.6364 47 -74.6364 48 -74.6364 49 -74.5549 50 -74.5549 51 -74.5549 52 -74.5549 53 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alpha+bet : -7.6677 Fermi energy: -0.3286478254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1272 2.00000 2 -28.1272 2.00000 3 -27.8788 2.00000 4 -27.8787 2.00000 5 -27.8392 2.00000 6 -27.8391 2.00000 7 -27.8321 2.00000 8 -27.8321 2.00000 9 -23.4489 2.00000 10 -23.4389 2.00000 11 -23.3830 2.00000 12 -23.3798 2.00000 13 -23.2831 2.00000 14 -23.2761 2.00000 15 -23.2218 2.00000 16 -23.2162 2.00000 17 -20.7820 2.00000 18 -20.7737 2.00000 19 -20.4261 2.00000 20 -20.4103 2.00000 21 -19.9756 2.00000 22 -19.9724 2.00000 23 -19.9450 2.00000 24 -19.9277 2.00000 25 -19.8952 2.00000 26 -19.8881 2.00000 27 -19.8574 2.00000 28 -19.8494 2.00000 29 -19.8059 2.00000 30 -19.8046 2.00000 31 -19.7797 2.00000 32 -19.7718 2.00000 33 -19.7362 2.00000 34 -19.7298 2.00000 35 -19.6115 2.00000 36 -19.6090 2.00000 37 -19.5090 2.00000 38 -19.5035 2.00000 39 -19.2924 2.00000 40 -19.2497 2.00000 41 -19.2190 2.00000 42 -19.2100 2.00000 43 -19.2027 2.00000 44 -19.1935 2.00000 45 -19.1873 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7.1033 0.00000 297 7.1928 0.00000 298 7.2050 0.00000 299 7.3572 0.00000 300 7.3697 0.00000 301 7.4423 0.00000 302 7.4620 0.00000 303 7.4884 0.00000 304 7.5785 0.00000 305 7.6093 0.00000 306 7.6306 0.00000 307 7.6869 0.00000 308 7.7164 0.00000 309 7.7244 0.00000 310 7.7677 0.00000 311 7.8075 0.00000 312 7.8624 0.00000 313 7.8702 0.00000 314 7.9112 0.00000 315 7.9570 0.00000 316 8.0177 0.00000 317 8.0285 0.00000 318 8.0455 0.00000 319 8.0492 0.00000 320 8.0615 0.00000 321 8.0668 0.00000 322 8.0836 0.00000 323 8.1683 0.00000 324 8.2012 0.00000 325 8.2383 0.00000 326 8.2398 0.00000 327 8.2636 0.00000 328 8.3058 0.00000 329 8.3141 0.00000 330 8.4634 0.00000 331 8.4869 0.00000 332 8.5100 0.00000 333 8.5197 0.00000 334 8.5268 0.00000 335 8.5897 0.00000 336 8.6197 0.00000 337 8.6656 0.00000 338 8.6690 0.00000 339 8.6821 0.00000 340 8.7089 0.00000 341 8.7151 0.00000 342 8.7648 0.00000 343 8.7851 0.00000 344 8.8027 0.00000 345 8.8821 0.00000 346 8.8976 0.00000 347 8.9026 0.00000 348 8.9303 0.00000 349 8.9744 0.00000 350 8.9937 0.00000 351 9.0112 0.00000 352 9.0431 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1272 2.00000 2 -28.1272 2.00000 3 -27.8787 2.00000 4 -27.8787 2.00000 5 -27.8391 2.00000 6 -27.8391 2.00000 7 -27.8321 2.00000 8 -27.8321 2.00000 9 -23.4480 2.00000 10 -23.4398 2.00000 11 -23.3839 2.00000 12 -23.3788 2.00000 13 -23.2836 2.00000 14 -23.2755 2.00000 15 -23.2213 2.00000 16 -23.2168 2.00000 17 -20.7820 2.00000 18 -20.7737 2.00000 19 -20.4261 2.00000 20 -20.4103 2.00000 21 -19.9751 2.00000 22 -19.9740 2.00000 23 -19.9418 2.00000 24 -19.9294 2.00000 25 -19.8928 2.00000 26 -19.8916 2.00000 27 -19.8554 2.00000 28 -19.8490 2.00000 29 -19.8065 2.00000 30 -19.8057 2.00000 31 -19.7789 2.00000 32 -19.7756 2.00000 33 -19.7322 2.00000 34 -19.7309 2.00000 35 -19.6107 2.00000 36 -19.6094 2.00000 37 -19.5082 2.00000 38 -19.5044 2.00000 39 -19.2915 2.00000 40 -19.2536 2.00000 41 -19.2214 2.00000 42 -19.2090 2.00000 43 -19.2013 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-.193E-09 -.249E-12 -.471E-12 -.156E-12 -.115E-13 0.711E-14 -.711E-14 -.386E-10 -.100E-10 0.154E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25466 -0.00000 3.95476 -0.021390 0.000000 -0.005274 5.44418 -0.00000 5.45353 0.021390 0.000000 0.005274 2.99161 -0.00000 8.86787 -0.007644 0.000000 -0.007477 15.70723 -0.00000 0.54042 0.007644 0.000000 0.007477 22.61183 5.08049 7.94542 0.009536 0.006298 -0.030549 15.63322 5.08049 1.37071 -0.009536 0.006298 0.030549 5.86012 3.19713 1.41679 -0.009536 -0.006298 0.030549 12.83873 3.19713 7.99150 0.009536 -0.006298 -0.030549 9.34942 -0.00000 4.70414 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.46287 4.13881 4.72718 0.000000 0.000000 0.000000 14.23598 4.13881 4.68111 0.000000 0.000000 0.000000 19.32853 4.12159 2.27261 0.027870 0.029264 -0.000983 18.91652 4.12159 7.04353 -0.027870 0.029264 0.000983 9.14342 4.15603 7.08960 -0.027870 -0.029264 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5.78212 -0.00000 1.82671 0.147448 0.000000 -0.075547 12.01781 -0.00000 8.91740 0.006349 0.000000 -0.150521 6.68103 -0.00000 0.49089 -0.006349 0.000000 0.150521 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8859375220 eV energy without entropy= -688.8859375220 energy(sigma->0) = -688.88593752 d Force =-0.4726532E-03[-0.138E-02, 0.431E-03] d Energy = 0.4705773E-03-0.943E-03 d Force =-0.6718797E+00[-0.667E+00,-0.677E+00] d Ewald =-0.1189413E+01 0.518E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3090777E-02 (-0.1536690E+00) number of electron 560.0000082 magnetization augmentation part 35.1317379 magnetization free energy = -0.676874788129E+03 energy without entropy= -0.676874788129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2901500E-02 (-0.3571122E-02) number of electron 560.0000082 magnetization augmentation part 35.1355033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 1.0205 free energy = -0.676877689629E+03 energy without entropy= -0.676877689629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3573894E-03 (-0.7394204E-04) number of electron 560.0000082 magnetization augmentation part 35.1355033 magnetization free energy = -0.676877332240E+03 energy without entropy= -0.676877332240E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4070 2 -35.4070 3 -35.1428 4 -35.1428 5 -35.1066 6 -35.1066 7 -35.1066 8 -35.1066 9 -39.2834 10 -39.6539 11 -39.0644 12 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kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1536.23 direct lattice vectors reciprocal lattice vectors 19.544514433 0.000000000 -0.094921009 0.051187451 -0.060424546 0.004571004 9.772257216 8.274782930 -0.047460504 0.000000000 0.120849092 0.000000000 -0.848615097 0.000000000 9.503043204 0.000511285 0.000000000 0.105275106 length of vectors 19.544744931 12.805127728 9.540858332 0.079323231 0.120849092 0.105276348 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.141E+03 0.963E-05 0.570E+02 0.140E+03 0.668E-11 -.573E+02 0.105E+01 -.136E-19 0.279E+00 -.158E-01 -.787E-06 -.513E-02 0.141E+03 -.963E-05 -.570E+02 -.140E+03 -.622E-11 0.573E+02 -.105E+01 0.136E-19 -.279E+00 0.158E-01 0.787E-06 0.513E-02 -.147E+03 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-0.006983 3.67440 2.10076 3.15562 -0.015781 0.036967 -0.011760 15.02150 2.10076 6.25251 0.015781 0.036967 0.011760 24.79375 6.17402 6.20505 0.015781 -0.036967 0.011760 13.44666 6.17402 3.10816 -0.015781 -0.036967 -0.011760 22.25187 3.25927 2.63976 0.051944 -0.008981 0.026558 15.98854 3.25927 6.67344 -0.051944 -0.008981 -0.026558 6.21628 5.01551 6.72091 -0.051944 0.008981 -0.026558 12.47962 5.01551 2.68722 0.051944 0.008981 0.026558 12.91541 -0.00000 7.58185 -0.124011 -0.000000 0.074649 5.78049 -0.00000 1.82627 0.124011 -0.000000 -0.074649 12.01507 -0.00000 8.91686 0.014990 -0.000000 -0.120417 6.68083 -0.00000 0.49126 -0.014990 -0.000000 0.120417 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8961361066 eV energy without entropy= -688.8961361066 energy(sigma->0) = -688.89613611 d Force = 0.1092581E-01[ 0.946E-02, 0.124E-01] d Energy = 0.1019858E-01 0.727E-03 d Force =-0.1216639E+01[-0.120E+01,-0.123E+01] d Ewald =-0.2438998E+00-0.973E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010199 1 .order -0.010346 -0.011532 -0.009159 (g-gl).g = 0.576E-01 g.g = 0.705E-01 gl.gl = 0.397E-01 g(Force) = 0.632E-01 g(Stress)= 0.729E-02 ortho =-0.250E-03 gamma = 1.45193 trial = 0.16439 opt step = 0.65755 (harmonic = 0.79878) maximal distance =0.02623930 next E = -688.913956 (d E = -0.02802) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2152766E-01 (-0.1360302E+01) number of electron 560.0000072 magnetization augmentation part 35.1412246 magnetization free energy = -0.676856161968E+03 energy without entropy= -0.676856161968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2380179E-01 (-0.3034370E-01) number of electron 560.0000072 magnetization augmentation part 35.1525406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 1.0606 free energy = -0.676879963762E+03 energy without entropy= -0.676879963762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2977375E-02 (-0.7756354E-03) number of electron 560.0000072 magnetization augmentation part 35.1562955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 1.0282 1.8589 free energy = -0.676876986388E+03 energy without entropy= -0.676876986388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7460561E-03 (-0.4377525E-03) number of electron 560.0000072 magnetization augmentation part 35.1562955 magnetization free energy = -0.676876240331E+03 energy without entropy= -0.676876240331E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4211 2 -35.4211 3 -35.1452 4 -35.1452 5 -35.0996 6 -35.0996 7 -35.0996 8 -35.0996 9 -39.2880 10 -39.6555 11 -39.0736 12 -39.0736 13 -38.9404 14 -38.9404 15 -38.9404 16 -38.9404 17 -95.0270 18 -95.0270 19 -95.0270 20 -95.0270 21 -94.8495 22 -94.8495 23 -94.8495 24 -94.8495 25 -93.8947 26 -93.8947 27 -93.5204 28 -93.5204 29 -93.3313 30 -93.3313 31 -93.3313 32 -93.3313 33 -74.3728 34 -74.3728 35 -74.3728 36 -74.3728 37 -74.4715 38 -74.4715 39 -74.4715 40 -74.4715 41 -74.5115 42 -74.5115 43 -74.5115 44 -74.5115 45 -74.6534 46 -74.6534 47 -74.6534 48 -74.6534 49 -74.5484 50 -74.5484 51 -74.5484 52 -74.5484 53 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-0.00000 7.58266 -0.053588 -0.000000 0.073744 5.77561 -0.00000 1.82496 0.053588 -0.000000 -0.073744 12.00683 -0.00000 8.91526 0.041416 -0.000000 -0.037964 6.68022 -0.00000 0.49236 -0.041416 -0.000000 0.037964 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9081771248 eV energy without entropy= -688.9081771248 energy(sigma->0) = -688.90817712 d Force = 0.1218330E-01[-0.400E-02, 0.284E-01] d Energy = 0.1204102E-01 0.142E-03 d Force =-0.3517913E+01[-0.341E+01,-0.363E+01] d Ewald =-0.5636800E+00-0.295E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3687674E-02 (-0.1483671E+00) number of electron 560.0000067 magnetization augmentation part 35.1564997 magnetization free energy = -0.676880674061E+03 energy without entropy= -0.676880674061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2765175E-02 (-0.3464206E-02) number of electron 560.0000067 magnetization augmentation part 35.1552720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 0.9716 free energy = -0.676883439236E+03 energy without entropy= -0.676883439236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2249237E-03 (-0.7420621E-04) number of electron 560.0000067 magnetization augmentation part 35.1552720 magnetization free energy = -0.676883214312E+03 energy without entropy= -0.676883214312E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-.104E+02 -.237E+02 0.661E+01 0.159E+01 0.394E+01 0.125E-03 -.243E-02 -.527E-04 -.601E+02 -.702E-07 0.193E+02 0.670E+02 0.168E-12 -.221E+02 -.699E+01 -.847E-21 0.289E+01 0.105E-02 -.107E-06 -.219E-02 0.601E+02 0.702E-07 -.193E+02 -.670E+02 -.165E-12 0.221E+02 0.699E+01 0.847E-21 -.289E+01 -.105E-02 0.107E-06 0.219E-02 0.766E+01 -.203E-06 -.806E+02 -.767E+01 0.580E-12 0.888E+02 0.505E-01 -.424E-21 -.816E+01 -.248E-02 -.311E-07 0.288E-02 -.766E+01 0.203E-06 0.806E+02 0.767E+01 0.113E-12 -.888E+02 -.505E-01 0.424E-21 0.816E+01 0.248E-02 0.311E-07 -.288E-02 ----------------------------------------------------------------------------------------------- -.854E-10 -.162E-09 0.299E-10 -.637E-12 -.261E-13 0.298E-12 0.124E-13 0.142E-13 -.107E-13 -.313E-10 0.267E-10 0.685E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24777 -0.00000 3.95014 -0.023128 0.000000 -0.005625 5.43640 -0.00000 5.45797 0.023128 0.000000 0.005625 2.98361 -0.00000 8.87561 -0.018788 0.000000 -0.013825 15.70057 -0.00000 0.53250 0.018788 0.000000 0.013825 22.60175 5.07626 7.93574 -0.003309 0.000749 -0.020670 15.62012 5.07626 1.36662 0.003309 0.000749 0.020670 5.85127 3.18803 1.41950 0.003309 -0.000749 0.020670 12.83290 3.18803 7.98861 -0.003309 -0.000749 -0.020670 9.34209 -0.00000 4.70405 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.45766 4.13215 4.73049 0.000000 0.000000 -0.000000 14.22651 4.13215 4.67762 0.000000 0.000000 -0.000000 19.32335 4.11650 2.26284 -0.022660 -0.016512 0.001672 18.89853 4.11650 7.03952 0.022660 -0.016512 -0.001672 9.12967 4.14779 7.09239 0.022660 0.016512 -0.001672 9.55450 4.14779 2.31572 -0.022660 0.016512 0.001672 21.00835 5.50609 4.81203 -0.224193 -0.048416 0.091393 17.21352 5.50609 4.49033 0.224193 -0.048416 -0.091393 7.44467 2.75820 4.54321 0.224193 0.048416 -0.091393 11.23950 2.75820 4.86490 -0.224193 0.048416 0.091393 16.75716 2.74985 9.26571 0.026991 0.013086 0.160332 21.46471 2.74985 0.03665 -0.026991 0.013086 -0.160332 11.69586 5.51444 0.08953 -0.026991 -0.013086 -0.160332 6.98831 5.51444 9.31858 0.026991 -0.013086 0.160332 3.84972 -0.00000 2.59458 0.033034 0.000000 -0.010490 14.83446 -0.00000 6.81353 -0.033034 0.000000 0.010490 2.10594 -0.00000 5.84132 0.013165 0.000000 -0.035070 16.57823 -0.00000 3.56678 -0.013165 0.000000 0.035070 22.90082 6.46545 1.20952 0.038451 -0.015268 -0.013023 15.32106 6.46545 8.09284 -0.038451 -0.015268 0.013023 5.55221 1.79885 8.14572 -0.038451 0.015268 0.013023 13.13197 1.79885 1.26239 0.038451 0.015268 -0.013023 20.14885 3.79719 8.61332 0.012671 0.061109 -0.022284 18.07303 3.79719 0.68904 -0.012671 0.061109 0.022284 8.30418 4.46710 0.74192 -0.012671 -0.061109 0.022284 10.37999 4.46710 8.66619 0.012671 -0.061109 -0.022284 20.58761 4.46836 3.85891 0.042256 -0.046705 -0.038210 17.63426 4.46836 5.44346 -0.042256 -0.046705 0.038210 7.86541 3.79593 5.49633 -0.042256 0.046705 0.038210 10.81876 3.79593 3.91178 0.042256 0.046705 -0.038210 20.44186 5.22267 6.15853 0.117708 0.037831 -0.101338 17.78002 5.22267 3.14383 -0.117708 0.037831 0.101338 8.01117 3.04163 3.19670 -0.117708 -0.037831 0.101338 10.67300 3.04163 6.21141 0.117708 -0.037831 -0.101338 20.57112 6.85906 4.35061 0.052714 -0.030999 0.002491 17.65076 6.85906 4.95176 -0.052714 -0.030999 -0.002491 7.88191 1.40523 5.00463 -0.052714 0.030999 -0.002491 10.80226 1.40523 4.40348 0.052714 0.030999 0.002491 20.09481 1.41388 9.10807 0.012426 -0.074198 -0.017793 18.12707 1.41388 0.19429 -0.012426 -0.074198 0.017793 8.35822 6.85041 0.24717 -0.012426 0.074198 0.017793 10.32596 6.85041 9.16094 0.012426 0.074198 -0.017793 20.93604 3.05384 1.40257 0.003696 0.025184 0.187442 17.28584 3.05384 7.89980 -0.003696 0.025184 -0.187442 7.51699 5.21045 7.95267 -0.003696 -0.025184 -0.187442 11.16719 5.21045 1.45544 0.003696 -0.025184 0.187442 22.49815 5.54620 4.90973 -0.037817 0.007673 0.013646 15.72373 5.54620 4.39263 0.037817 0.007673 -0.013646 5.95488 2.71809 4.44550 0.037817 -0.007673 -0.013646 12.72930 2.71809 4.96260 -0.037817 -0.007673 0.013646 3.39789 2.70501 0.15915 0.036057 0.016357 0.017737 15.28628 2.70501 9.24896 -0.036057 0.016357 -0.017737 25.05513 5.55928 9.19608 -0.036057 -0.016357 -0.017737 13.16674 5.55928 0.10628 0.036057 -0.016357 0.017737 0.66637 -0.00000 2.19321 -0.033781 0.000000 -0.069582 18.01780 -0.00000 7.21489 0.033781 0.000000 0.069582 9.65410 -0.00000 6.78373 0.099275 0.000000 -0.276067 9.03008 -0.00000 2.62437 -0.099275 0.000000 0.276067 3.57891 2.89099 6.17413 0.115471 0.011293 0.113897 15.10526 2.89099 3.23398 -0.115471 0.011293 -0.113897 24.87411 5.37330 3.18111 -0.115471 -0.011293 -0.113897 13.34776 5.37330 6.12125 0.115471 -0.011293 0.113897 19.89127 5.92448 1.46406 0.144132 -0.026288 -0.022649 18.33061 5.92448 7.83830 -0.144132 -0.026288 0.022649 8.56175 2.33981 7.89118 -0.144132 0.026288 0.022649 10.12242 2.33981 1.51693 0.144132 0.026288 -0.022649 19.32158 2.25571 6.25085 -0.003425 0.057313 -0.002223 18.90030 2.25571 3.05151 0.003425 0.057313 0.002223 9.13144 6.00858 3.10438 0.003425 -0.057313 0.002223 9.55273 6.00858 6.30373 -0.003425 -0.057313 -0.002223 3.54205 3.06741 3.23607 -0.007220 0.034635 -0.008238 15.14212 3.06741 6.17204 0.007220 0.034635 0.008238 24.91098 5.19688 6.11917 0.007220 -0.034635 0.008238 13.31090 5.19688 3.18319 -0.007220 -0.034635 -0.008238 11.98154 -0.00000 7.93459 0.000382 0.000000 -0.033005 6.70263 -0.00000 1.47352 -0.000382 0.000000 0.033005 1.65540 -0.00000 2.25744 0.062948 0.000000 -0.000283 17.02877 -0.00000 7.15067 -0.062948 0.000000 0.000283 0.35510 -0.00000 3.12147 0.135655 0.000000 -0.030486 18.32907 -0.00000 6.28664 -0.135655 0.000000 0.030486 10.57492 -0.00000 7.19056 0.146955 0.000000 -0.011053 8.10925 -0.00000 2.21755 -0.146955 0.000000 0.011053 9.04762 -0.00000 7.53780 -0.135210 0.000000 0.212300 9.63655 -0.00000 1.87031 0.135210 0.000000 -0.212300 4.22922 2.53938 6.85827 -0.035948 0.040623 -0.054305 14.45496 2.53938 2.54984 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1.67482 6.92890 0.074558 0.008015 -0.012367 19.30952 1.67482 2.37346 -0.074558 0.008015 0.012367 9.54067 6.58948 2.42633 -0.074558 -0.008015 0.012367 9.14350 6.58948 6.98178 0.074558 -0.008015 -0.012367 3.67439 2.09364 3.15728 -0.016118 -0.022085 -0.017813 15.00978 2.09364 6.25083 0.016118 -0.022085 0.017813 24.77863 6.17065 6.19796 0.016118 0.022085 0.017813 13.44324 6.17065 3.10440 -0.016118 0.022085 -0.017813 22.24575 3.25153 2.62978 0.007421 -0.004611 0.002894 15.97613 3.25153 6.67258 -0.007421 -0.004611 -0.002894 6.20728 5.01276 6.72546 -0.007421 0.004611 -0.002894 12.47690 5.01276 2.68265 0.007421 0.004611 0.002894 12.90991 -0.00000 7.58382 -0.008424 0.000000 0.062864 5.77426 -0.00000 1.82428 0.008424 0.000000 -0.062864 12.00438 -0.00000 8.91507 0.048639 0.000000 -0.004888 6.67979 -0.00000 0.49304 -0.048639 0.000000 0.004888 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9175461448 eV energy without entropy= -688.9175461448 energy(sigma->0) = -688.91754614 d Force = 0.9166864E-02[ 0.916E-02, 0.917E-02] d Energy = 0.9369020E-02-0.202E-03 d Force =-0.4119122E+00[-0.395E+00,-0.429E+00] d Ewald =-0.5630135E+00 0.151E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009369 1 .order -0.008875 -0.008774 -0.008977 (g-gl).g = 0.108E+00 g.g = 0.997E-01 gl.gl = 0.705E-01 g(Force) = 0.966E-01 g(Stress)= 0.311E-02 ortho =-0.125E-01 gamma = 1.52610 trial = 0.10885 opt step = 0.43542 (harmonic = 0.43542) maximal distance =0.02929095 next E = -688.944894 (d E = -0.03672) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1020419E-01 (-0.1316380E+01) number of electron 560.0000050 magnetization augmentation part 35.1604363 magnetization free energy = -0.676873235048E+03 energy without entropy= -0.676873235048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2331450E-01 (-0.2940460E-01) number of electron 560.0000050 magnetization augmentation part 35.1595112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 0.9800 free energy = -0.676896549552E+03 energy without entropy= -0.676896549552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2023393E-02 (-0.7194294E-03) number of electron 560.0000050 magnetization augmentation part 35.1594989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 1.0423 1.6224 free energy = -0.676894526159E+03 energy without entropy= -0.676894526159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6067470E-03 (-0.4410008E-03) number of electron 560.0000050 magnetization augmentation part 35.1594989 magnetization free energy = -0.676893919412E+03 energy without entropy= -0.676893919412E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4297 2 -35.4297 3 -35.1481 4 -35.1481 5 -35.0942 6 -35.0942 7 -35.0942 8 -35.0942 9 -39.2893 10 -39.6591 11 -39.0728 12 -39.0727 13 -38.9497 14 -38.9497 15 -38.9497 16 -38.9497 17 -95.0298 18 -95.0298 19 -95.0298 20 -95.0298 21 -94.8556 22 -94.8556 23 -94.8556 24 -94.8556 25 -93.9031 26 -93.9031 27 -93.5291 28 -93.5291 29 -93.3167 30 -93.3167 31 -93.3167 32 -93.3167 33 -74.3790 34 -74.3790 35 -74.3790 36 -74.3790 37 -74.4853 38 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120 -38.7177 121 -38.7177 122 -38.7177 123 -38.4095 124 -38.4095 125 -38.4095 126 -38.4095 127 -38.8163 128 -38.8163 129 -38.9811 130 -38.9811 E-fermi : -0.3233 XC(G=0): -8.5086 alpha+bet : -7.6736 Fermi energy: -0.3233397730 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1487 2.00000 2 -28.1487 2.00000 3 -27.8820 2.00000 4 -27.8819 2.00000 5 -27.8238 2.00000 6 -27.8237 2.00000 7 -27.8168 2.00000 8 -27.8168 2.00000 9 -23.4628 2.00000 10 -23.4530 2.00000 11 -23.3973 2.00000 12 -23.3944 2.00000 13 -23.2907 2.00000 14 -23.2839 2.00000 15 -23.2291 2.00000 16 -23.2236 2.00000 17 -20.6929 2.00000 18 -20.6844 2.00000 19 -20.4372 2.00000 20 -20.4222 2.00000 21 -19.9943 2.00000 22 -19.9910 2.00000 23 -19.9351 2.00000 24 -19.9183 2.00000 25 -19.9071 2.00000 26 -19.8984 2.00000 27 -19.8554 2.00000 28 -19.8510 2.00000 29 -19.8395 2.00000 30 -19.8375 2.00000 31 -19.8133 2.00000 32 -19.7920 2.00000 33 -19.7632 2.00000 34 -19.7555 2.00000 35 -19.6643 2.00000 36 -19.6628 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0.448E-12 -.895E+02 -.105E+00 0.424E-21 0.823E+01 0.145E-02 -.400E-07 0.135E-03 ----------------------------------------------------------------------------------------------- -.131E-09 -.189E-09 0.168E-09 -.268E-12 0.820E-12 0.114E-12 -.124E-13 -.266E-13 0.000E+00 0.896E-12 0.199E-10 -.253E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24340 -0.00000 3.94811 -0.030163 -0.000000 -0.003880 5.43214 -0.00000 5.46146 0.030163 -0.000000 0.003880 2.97881 -0.00000 8.88115 -0.021002 -0.000000 -0.015482 15.69673 -0.00000 0.52842 0.021002 -0.000000 0.015482 22.59580 5.07503 7.93115 -0.004373 -0.001611 -0.012182 15.61223 5.07503 1.36508 0.004373 -0.001611 0.012182 5.84598 3.18333 1.42175 0.004373 0.001611 0.012182 12.82956 3.18333 7.98782 -0.004373 0.001611 -0.012182 9.33777 -0.00000 4.70479 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.45465 4.12918 4.73312 0.000000 -0.000000 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2275124E-02 (-0.1169214E+00) number of electron 560.0000044 magnetization augmentation part 35.1609589 magnetization free energy = -0.676892251034E+03 energy without entropy= -0.676892251034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2167384E-02 (-0.2743377E-02) number of electron 560.0000044 magnetization augmentation part 35.1601588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9935 0.9935 free energy = -0.676894418419E+03 energy without entropy= -0.676894418419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.1853260E-03 (-0.5867734E-04) number of electron 560.0000044 magnetization augmentation part 35.1601588 magnetization free energy = -0.676894233093E+03 energy without entropy= -0.676894233093E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4305 2 -35.4305 3 -35.1487 4 -35.1487 5 -35.0926 6 -35.0926 7 -35.0926 8 -35.0926 9 -39.2894 10 -39.6604 11 -39.0707 12 -39.0707 13 -38.9532 14 -38.9532 15 -38.9532 16 -38.9532 17 -95.0317 18 -95.0317 19 -95.0317 20 -95.0317 21 -94.8556 22 -94.8556 23 -94.8556 24 -94.8556 25 -93.9050 26 -93.9050 27 -93.5309 28 -93.5309 29 -93.3135 30 -93.3135 31 -93.3135 32 -93.3135 33 -74.3914 34 -74.3914 35 -74.3914 36 -74.3914 37 -74.4988 38 -74.4988 39 -74.4988 40 -74.4988 41 -74.5468 42 -74.5468 43 -74.5468 44 -74.5468 45 -74.6504 46 -74.6504 47 -74.6504 48 -74.6504 49 -74.5502 50 -74.5502 51 -74.5502 52 -74.5502 53 -74.5404 54 -74.5404 55 -74.5404 56 -74.5404 57 -74.6121 58 -74.6121 59 -74.6121 60 -74.6121 61 -74.1787 62 -74.1787 63 -74.1787 64 -74.1787 65 -75.9670 66 -75.9670 67 -75.5124 68 -75.5124 69 -75.2904 70 -75.2904 71 -75.2904 72 -75.2904 73 -74.8821 74 -74.8821 75 -74.8821 76 -74.8821 77 -75.1666 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20.57937 4.45364 3.85712 0.017107 -0.003143 -0.015794 17.62455 4.45364 5.43729 -0.017107 -0.003143 0.015794 7.85908 3.80296 5.49509 -0.017107 0.003143 0.015794 10.81390 3.80296 3.91492 0.017107 0.003143 -0.015794 20.43476 5.21244 6.15624 0.013843 0.007443 -0.024604 17.76916 5.21244 3.13818 -0.013843 0.007443 0.024604 8.00369 3.04416 3.19597 -0.013843 -0.007443 0.024604 10.66929 3.04416 6.21404 0.013843 -0.007443 -0.024604 20.56055 6.84787 4.34723 -0.003110 -0.037028 -0.027704 17.64337 6.84787 4.94718 0.003110 -0.037028 0.027704 7.87790 1.40873 5.00498 0.003110 0.037028 0.027704 10.79508 1.40873 4.40503 -0.003110 0.037028 -0.027704 20.08056 1.41388 9.11063 0.034652 0.004648 -0.013498 18.12336 1.41388 0.18378 -0.034652 0.004648 0.013498 8.35788 6.84272 0.24158 -0.034652 -0.004648 0.013498 10.31509 6.84272 9.16843 0.034652 -0.004648 -0.013498 20.93057 3.05940 1.39192 -0.012829 0.006039 0.134285 17.27334 3.05940 7.90250 0.012829 0.006039 -0.134285 7.50787 5.19720 7.96030 0.012829 -0.006039 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-0.076377 0.000000 -0.125004 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9378898044 eV energy without entropy= -688.9378898044 energy(sigma->0) = -688.93788980 d Force = 0.2223467E-02[ 0.236E-02, 0.208E-02] d Energy = 0.2445415E-02-0.222E-03 d Force =-0.2478490E+00[-0.235E+00,-0.261E+00] d Ewald =-0.3644842E+00 0.117E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1077793E-01 (-0.4609652E+00) number of electron 560.0000031 magnetization augmentation part 35.1626474 magnetization free energy = -0.676883640485E+03 energy without entropy= -0.676883640485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8010644E-02 (-0.1021981E-01) number of electron 560.0000031 magnetization augmentation part 35.1619928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.676891651129E+03 energy without entropy= -0.676891651129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.7063892E-03 (-0.2490377E-03) number of electron 560.0000031 magnetization augmentation part 35.1619928 magnetization free energy = -0.676890944740E+03 energy without entropy= -0.676890944740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4319 2 -35.4319 3 -35.1495 4 -35.1495 5 -35.0904 6 -35.0904 7 -35.0904 8 -35.0904 9 -39.2907 10 -39.6634 11 -39.0686 12 -39.0686 13 -38.9575 14 -38.9575 15 -38.9575 16 -38.9575 17 -95.0338 18 -95.0338 19 -95.0338 20 -95.0338 21 -94.8575 22 -94.8575 23 -94.8575 24 -94.8575 25 -93.9100 26 -93.9100 27 -93.5346 28 -93.5346 29 -93.3072 30 -93.3072 31 -93.3072 32 -93.3072 33 -74.3975 34 -74.3975 35 -74.3975 36 -74.3975 37 -74.5076 38 -74.5076 39 -74.5076 40 -74.5076 41 -74.5596 42 -74.5596 43 -74.5596 44 -74.5596 45 -74.6508 46 -74.6508 47 -74.6508 48 -74.6508 49 -74.5524 50 -74.5524 51 -74.5524 52 -74.5524 53 -74.5390 54 -74.5390 55 -74.5390 56 -74.5390 57 -74.6024 58 -74.6024 59 -74.6024 60 -74.6024 61 -74.1776 62 -74.1777 63 -74.1776 64 -74.1777 65 -75.9464 66 -75.9464 67 -75.4980 68 -75.4980 69 -75.2914 70 -75.2914 71 -75.2914 72 -75.2914 73 -74.8915 74 -74.8915 75 -74.8915 76 -74.8915 77 -75.1636 78 -75.1636 79 -75.1636 80 -75.1636 81 -75.1320 82 -75.1319 83 -75.1320 84 -75.1319 85 -75.2996 86 -75.2996 87 -39.1181 88 -39.1181 89 -39.7291 90 -39.7291 91 -38.4307 92 -38.4307 93 -39.6489 94 -39.6489 95 -38.3957 96 -38.3957 97 -38.3957 98 -38.3957 99 -38.9416 100 -38.9416 101 -38.9416 102 -38.9416 103 -38.2365 104 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2.00000 227 -1.9320 2.00000 228 -1.9040 2.00000 229 -1.8391 2.00000 230 -1.8054 2.00000 231 -1.7628 2.00000 232 -1.7522 2.00000 233 -1.7345 2.00000 234 -1.7113 2.00000 235 -1.6874 2.00000 236 -1.6661 2.00000 237 -1.6021 2.00000 238 -1.6011 2.00000 239 -1.4576 2.00000 240 -1.4445 2.00000 241 -1.4380 2.00000 242 -1.4245 2.00000 243 -1.3529 2.00000 244 -1.3260 2.00000 245 -1.3163 2.00000 246 -1.2608 2.00000 247 -1.2281 2.00000 248 -1.2095 2.00000 249 -1.1928 2.00000 250 -1.1818 2.00000 251 -1.1558 2.00000 252 -1.1308 2.00000 253 -1.1237 2.00000 254 -1.1233 2.00000 255 -1.0899 2.00000 256 -1.0747 2.00000 257 -1.0301 2.00000 258 -1.0276 2.00000 259 -1.0273 2.00000 260 -1.0180 2.00000 261 -1.0054 2.00000 262 -0.9913 2.00000 263 -0.9779 2.00000 264 -0.9674 2.00000 265 -0.9296 2.00000 266 -0.9135 2.00000 267 -0.9004 2.00000 268 -0.8901 2.00000 269 -0.8761 2.00000 270 -0.8639 2.00000 271 -0.8558 2.00000 272 -0.8417 2.00000 273 -0.8143 2.00000 274 -0.8107 2.00000 275 -0.7124 2.00000 276 -0.6851 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3.41472 0.006055 0.006236 0.038807 12.77590 6.13579 5.87606 -0.006055 0.006236 -0.038807 20.86029 6.00943 1.29818 0.179076 0.007281 -0.041772 17.33541 6.00943 7.99261 -0.179076 0.007281 0.041772 7.57149 2.24364 8.05265 -0.179076 -0.007281 0.041772 11.09637 2.24364 1.35822 0.179076 -0.007281 -0.041772 19.70962 6.48107 2.24711 0.026821 0.043696 0.039676 18.48608 6.48107 7.04367 -0.026821 0.043696 -0.039676 8.72215 1.77200 7.10372 -0.026821 -0.043696 -0.039676 9.94570 1.77200 2.30715 0.026821 -0.043696 0.039676 20.16951 1.83950 6.01907 0.015978 -0.027771 -0.025215 18.02619 1.83950 3.27171 -0.015978 -0.027771 0.025215 8.26226 6.41358 3.33176 -0.015978 0.027771 0.025215 10.40559 6.41358 6.07912 0.015978 0.027771 -0.025215 18.93094 1.65998 6.95132 0.075502 0.025094 -0.058358 19.26477 1.65998 2.33946 -0.075502 0.025094 0.058358 9.50084 6.59310 2.39951 -0.075502 -0.025094 0.058358 9.16701 6.59310 7.01137 0.075502 -0.025094 -0.058358 3.67423 2.08388 3.16004 -0.026170 -0.014194 -0.019411 14.99363 2.08388 6.25083 0.026170 -0.014194 0.019411 24.75755 6.16919 6.19079 0.026170 0.014194 0.019411 13.43815 6.16919 3.10000 -0.026170 0.014194 -0.019411 22.23771 3.24178 2.61767 -0.127154 0.019342 -0.078461 15.95799 3.24178 6.67311 0.127154 0.019342 0.078461 6.19407 5.01129 6.73316 0.127154 -0.019342 0.078461 12.47379 5.01129 2.67772 -0.127154 -0.019342 -0.078461 12.90123 -0.00000 7.59041 0.265740 -0.000000 -0.007058 5.76663 -0.00000 1.82047 -0.265740 -0.000000 0.007058 11.99048 -0.00000 8.91396 0.087873 -0.000000 0.185431 6.67737 -0.00000 0.49692 -0.087873 -0.000000 -0.185431 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9388571355 eV energy without entropy= -688.9388571355 energy(sigma->0) = -688.93885714 d Force = 0.1979734E-02[-0.767E-03, 0.473E-02] d Energy = 0.9673311E-03 0.101E-02 d Force =-0.4190096E+00[-0.366E+00,-0.472E+00] d Ewald =-0.6387173E+00 0.220E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9912739E-02 (-0.4938305E+00) number of electron 560.0000019 magnetization augmentation part 35.1620953 magnetization free energy = -0.676901563867E+03 energy without entropy= -0.676901563867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7783722E-02 (-0.1111911E-01) number of electron 560.0000019 magnetization augmentation part 35.1473357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0334 1.0334 free energy = -0.676909347589E+03 energy without entropy= -0.676909347589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9410591E-03 (-0.3499149E-03) number of electron 560.0000019 magnetization augmentation part 35.1473357 magnetization free energy = -0.676908406530E+03 energy without entropy= -0.676908406530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4403 2 -35.4403 3 -35.1586 4 -35.1586 5 -35.0931 6 -35.0931 7 -35.0931 8 -35.0931 9 -39.2922 10 -39.6829 11 -39.0663 12 -39.0663 13 -38.9645 14 -38.9645 15 -38.9645 16 -38.9645 17 -95.0389 18 -95.0389 19 -95.0389 20 -95.0389 21 -94.8687 22 -94.8687 23 -94.8687 24 -94.8687 25 -93.9227 26 -93.9227 27 -93.5443 28 -93.5443 29 -93.3079 30 -93.3079 31 -93.3079 32 -93.3079 33 -74.4178 34 -74.4178 35 -74.4178 36 -74.4178 37 -74.5147 38 -74.5147 39 -74.5147 40 -74.5147 41 -74.5693 42 -74.5693 43 -74.5693 44 -74.5693 45 -74.6590 46 -74.6590 47 -74.6590 48 -74.6590 49 -74.5754 50 -74.5754 51 -74.5754 52 -74.5754 53 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alpha+bet : -7.6707 Fermi energy: -0.3247433865 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1584 2.00000 2 -28.1584 2.00000 3 -27.8919 2.00000 4 -27.8918 2.00000 5 -27.8225 2.00000 6 -27.8224 2.00000 7 -27.8156 2.00000 8 -27.8156 2.00000 9 -23.4765 2.00000 10 -23.4669 2.00000 11 -23.4104 2.00000 12 -23.4076 2.00000 13 -23.2797 2.00000 14 -23.2728 2.00000 15 -23.2174 2.00000 16 -23.2119 2.00000 17 -20.6399 2.00000 18 -20.6313 2.00000 19 -20.3824 2.00000 20 -20.3678 2.00000 21 -19.9944 2.00000 22 -19.9912 2.00000 23 -19.9254 2.00000 24 -19.9113 2.00000 25 -19.9059 2.00000 26 -19.8985 2.00000 27 -19.8533 2.00000 28 -19.8497 2.00000 29 -19.8287 2.00000 30 -19.8225 2.00000 31 -19.8035 2.00000 32 -19.7803 2.00000 33 -19.7574 2.00000 34 -19.7498 2.00000 35 -19.6802 2.00000 36 -19.6788 2.00000 37 -19.5589 2.00000 38 -19.5512 2.00000 39 -19.3256 2.00000 40 -19.2869 2.00000 41 -19.2533 2.00000 42 -19.2469 2.00000 43 -19.2274 2.00000 44 -19.2118 2.00000 45 -19.2114 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0.00000 349 8.9656 0.00000 350 8.9710 0.00000 351 8.9963 0.00000 352 9.0216 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1584 2.00000 2 -28.1584 2.00000 3 -27.8919 2.00000 4 -27.8919 2.00000 5 -27.8225 2.00000 6 -27.8225 2.00000 7 -27.8156 2.00000 8 -27.8156 2.00000 9 -23.4756 2.00000 10 -23.4678 2.00000 11 -23.4114 2.00000 12 -23.4066 2.00000 13 -23.2803 2.00000 14 -23.2723 2.00000 15 -23.2168 2.00000 16 -23.2124 2.00000 17 -20.6399 2.00000 18 -20.6313 2.00000 19 -20.3824 2.00000 20 -20.3678 2.00000 21 -19.9932 2.00000 22 -19.9928 2.00000 23 -19.9217 2.00000 24 -19.9162 2.00000 25 -19.9029 2.00000 26 -19.9013 2.00000 27 -19.8491 2.00000 28 -19.8466 2.00000 29 -19.8315 2.00000 30 -19.8237 2.00000 31 -19.8012 2.00000 32 -19.7915 2.00000 33 -19.7524 2.00000 34 -19.7486 2.00000 35 -19.6788 2.00000 36 -19.6787 2.00000 37 -19.5584 2.00000 38 -19.5522 2.00000 39 -19.3242 2.00000 40 -19.2912 2.00000 41 -19.2565 2.00000 42 -19.2434 2.00000 43 -19.2265 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-.565E-10 0.693E-13 -.425E-12 -.327E-12 0.426E-13 0.355E-14 0.888E-14 -.204E-10 -.645E-10 -.321E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24118 -0.00000 3.94543 -0.037021 -0.000000 -0.002563 5.42795 -0.00000 5.46751 0.037021 0.000000 0.002563 2.97230 -0.00000 8.89048 -0.022122 0.000000 -0.021500 15.69682 -0.00000 0.52246 0.022122 0.000000 0.021500 22.59487 5.07311 7.92498 -0.006399 -0.006165 -0.003267 15.60588 5.07311 1.36298 0.006399 -0.006165 0.003267 5.84006 3.17618 1.42547 0.006399 0.006165 0.003267 12.82906 3.17618 7.98747 -0.006399 0.006165 -0.003267 9.33456 -0.00000 4.70647 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.45166 4.12464 4.73771 0.000000 0.000000 0.000000 14.21747 4.12464 4.67523 0.000000 0.000000 0.000000 19.32143 4.11037 2.25044 -0.040849 -0.070381 0.006006 18.87932 4.11037 7.03752 0.040849 -0.070381 -0.006006 9.11351 4.13891 7.10001 0.040849 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0.021006 5.76316 -0.00000 1.81947 -0.141388 0.000000 -0.021006 11.99113 -0.00000 8.91674 0.071593 0.000000 0.102314 6.67800 -0.00000 0.49620 -0.071593 0.000000 -0.102314 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9539257095 eV energy without entropy= -688.9539257095 energy(sigma->0) = -688.95392571 d Force = 0.1436413E-01[ 0.903E-02, 0.197E-01] d Energy = 0.1506857E-01-0.704E-03 d Force = 0.3302849E+01[ 0.336E+01, 0.325E+01] d Ewald = 0.3283893E+00 0.297E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015069 1 .order -0.015862 -0.021492 -0.010231 (g-gl).g = 0.895E-01 g.g = 0.956E-01 gl.gl = 0.997E-01 g(Force) = 0.883E-01 g(Stress)= 0.732E-02 ortho =-0.347E-02 gamma = 0.89775 trial = 0.23229 opt step = 0.44333 (harmonic = 0.44333) maximal distance =0.03015569 next E = -688.959367 (d E = -0.02051) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6923281E-04 (-0.4065838E+00) number of electron 560.0000009 magnetization augmentation part 35.1441045 magnetization free energy = -0.676909278356E+03 energy without entropy= -0.676909278356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6173229E-02 (-0.9053217E-02) number of electron 560.0000009 magnetization augmentation part 35.1317809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 1.0555 free energy = -0.676915451585E+03 energy without entropy= -0.676915451585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.7821228E-03 (-0.3065687E-03) number of electron 560.0000009 magnetization augmentation part 35.1317809 magnetization free energy = -0.676914669462E+03 energy without entropy= -0.676914669462E+03 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-0.00004 1.86428 Kinetic 10132.86568 10338.81610 10284.16720 0.06807 0.00238 15.67403 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.12109 -13.52259 -13.96355 -0.00000 0.00000 0.37988 ------------------------------------------------------------------------------------- Total 1.37565 -0.86490 -0.65988 0.00000 0.00000 0.02560 in kB 1.43446 -0.90187 -0.68810 0.00000 0.00000 0.02670 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1536.49 direct lattice vectors reciprocal lattice vectors 19.535052788 0.000000000 -0.129406229 0.051220776 -0.060636673 0.004640967 9.767526394 8.245834960 -0.064703114 0.000000000 0.121273346 0.000000000 -0.864774314 0.000000000 9.544220460 0.000694482 0.000000000 0.104838376 length of vectors 19.535481397 12.782900788 9.583317735 0.079510456 0.121273346 0.104840676 FORCES acting on ions 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0.056292 -0.000000 0.028100 6.67857 -0.00000 0.49556 -0.056292 -0.000000 -0.028100 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9580212000 eV energy without entropy= -688.9580212000 energy(sigma->0) = -688.95802120 d Force = 0.4199234E-02[ 0.192E-03, 0.821E-02] d Energy = 0.4095490E-02 0.104E-03 d Force = 0.3101062E+01[ 0.315E+01, 0.305E+01] d Ewald = 0.4108453E+00 0.269E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7690321E-02 (-0.1330671E+00) number of electron 560.0000004 magnetization augmentation part 35.1394943 magnetization free energy = -0.676923141906E+03 energy without entropy= -0.676923141906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2106501E-02 (-0.3281591E-02) number of electron 560.0000004 magnetization augmentation part 35.1326937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 1.1528 free energy = -0.676925248407E+03 energy without entropy= -0.676925248407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3328171E-03 (-0.1249700E-03) number of electron 560.0000004 magnetization augmentation part 35.1326937 magnetization free energy = -0.676924915590E+03 energy without entropy= -0.676924915590E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4498 2 -35.4498 3 -35.1722 4 -35.1722 5 -35.0910 6 -35.0910 7 -35.0910 8 -35.0910 9 -39.2805 10 -39.7221 11 -39.0632 12 -39.0632 13 -38.9693 14 -38.9693 15 -38.9693 16 -38.9693 17 -95.0362 18 -95.0362 19 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0.019360 0.020447 0.006238 24.76644 6.16774 6.18709 0.019360 -0.020447 0.006238 13.44655 6.16774 3.09652 -0.019360 -0.020447 -0.006238 22.25035 3.23413 2.60657 0.026704 -0.006154 0.014514 15.96264 3.23413 6.67704 -0.026704 -0.006154 -0.014514 6.19289 5.00927 6.74281 -0.026704 0.006154 -0.014514 12.48060 5.00927 2.67235 0.026704 0.006154 0.014514 12.91462 -0.00000 7.59775 -0.053588 0.000000 0.059653 5.75888 -0.00000 1.81741 0.053588 0.000000 -0.059653 11.99445 -0.00000 8.92031 0.039112 0.000000 -0.020118 6.67904 -0.00000 0.49485 -0.039112 0.000000 0.020118 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9676240138 eV energy without entropy= -688.9676240138 energy(sigma->0) = -688.96762401 d Force = 0.9686762E-02[ 0.638E-02, 0.130E-01] d Energy = 0.9602814E-02 0.839E-04 d Force =-0.3284735E+01[-0.328E+01,-0.329E+01] d Ewald =-0.4111986E+01 0.827E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009603 1 .order -0.009942 -0.013387 -0.006497 (g-gl).g = 0.365E-01 g.g = 0.481E-01 gl.gl = 0.956E-01 g(Force) = 0.470E-01 g(Stress)= 0.114E-02 ortho = 0.170E-02 gamma = 0.38191 trial = 0.27450 opt step = 0.53330 (harmonic = 0.53330) maximal distance =0.01680512 next E = -688.971026 (d E = -0.01300) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1365454E-02 (-0.1185234E+00) number of electron 559.9999999 magnetization augmentation part 35.1417422 magnetization free energy = -0.676926613861E+03 energy without entropy= -0.676926613861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1892596E-02 (-0.2923165E-02) number of electron 559.9999999 magnetization augmentation part 35.1348520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1486 1.1486 free energy = -0.676928506457E+03 energy without entropy= -0.676928506457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3334096E-03 (-0.9860221E-04) number of electron 559.9999999 magnetization augmentation part 35.1348520 magnetization free energy = -0.676928173047E+03 energy without entropy= -0.676928173047E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4575 2 -35.4575 3 -35.1773 4 -35.1773 5 -35.0938 6 -35.0938 7 -35.0938 8 -35.0938 9 -39.2727 10 -39.7256 11 -39.0736 12 -39.0736 13 -38.9662 14 -38.9662 15 -38.9662 16 -38.9662 17 -95.0351 18 -95.0351 19 -95.0351 20 -95.0351 21 -94.8830 22 -94.8830 23 -94.8830 24 -94.8830 25 -93.9493 26 -93.9493 27 -93.5528 28 -93.5528 29 -93.3175 30 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0.000E+00 -.812E+01 0.675E-02 0.213E-06 0.422E-02 -.869E+01 0.107E-05 0.811E+02 0.879E+01 0.657E-12 -.892E+02 -.107E+00 0.000E+00 0.812E+01 -.675E-02 -.213E-06 -.422E-02 ----------------------------------------------------------------------------------------------- -.143E-09 -.151E-09 0.267E-09 -.146E-12 0.219E-12 0.398E-12 0.142E-13 -.169E-13 0.711E-14 -.139E-10 -.309E-10 0.648E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24673 -0.00000 3.94338 -0.045924 0.000000 -0.004520 5.42979 -0.00000 5.47211 0.045924 0.000000 0.004520 2.96861 -0.00000 8.89654 -0.032240 0.000000 -0.030246 15.70791 -0.00000 0.51895 0.032240 0.000000 0.030246 22.60879 5.07064 7.92024 -0.015791 -0.008647 -0.003815 15.61142 5.07064 1.36167 0.015791 -0.008647 0.003815 5.83958 3.17046 1.42846 0.015791 0.008647 0.003815 12.83695 3.17046 7.98703 -0.015791 0.008647 -0.003815 9.33826 -0.00000 4.70775 0.000000 0.000000 0.000000 0.00000 -0.00000 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-0.032637 -0.002973 22.25516 3.23245 2.60452 0.036133 -0.003845 0.023577 15.96504 3.23245 6.67740 -0.036133 -0.003845 -0.023577 6.19320 5.00865 6.74419 -0.036133 0.003845 -0.023577 12.48332 5.00865 2.67130 0.036133 0.003845 0.023577 12.91872 -0.00000 7.59917 -0.131111 0.000000 0.072855 5.75780 -0.00000 1.81632 0.131111 0.000000 -0.072855 11.99703 -0.00000 8.92131 0.022477 0.000000 -0.064119 6.67949 -0.00000 0.49418 -0.022477 0.000000 0.064119 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9702663398 eV energy without entropy= -688.9702663398 energy(sigma->0) = -688.97026634 d Force = 0.2906534E-02[-0.201E-03, 0.601E-02] d Energy = 0.2642326E-02 0.264E-03 d Force =-0.3096140E+01[-0.310E+01,-0.310E+01] d Ewald =-0.3869915E+01 0.774E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7691479E-02 (-0.1562179E+00) number of electron 559.9999995 magnetization augmentation part 35.1473133 magnetization free energy = -0.676936197936E+03 energy without entropy= -0.676936197936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2556148E-02 (-0.3586944E-02) number of electron 559.9999995 magnetization augmentation part 35.1397044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0127 1.0127 free energy = -0.676938754084E+03 energy without entropy= -0.676938754084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2878431E-03 (-0.8497915E-04) number of electron 559.9999995 magnetization augmentation part 35.1397044 magnetization free energy = -0.676938466241E+03 energy without entropy= -0.676938466241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4637 2 -35.4637 3 -35.1798 4 -35.1798 5 -35.0968 6 -35.0968 7 -35.0968 8 -35.0968 9 -39.2682 10 -39.7294 11 -39.0796 12 -39.0796 13 -38.9670 14 -38.9670 15 -38.9670 16 -38.9670 17 -95.0353 18 -95.0353 19 -95.0353 20 -95.0353 21 -94.8806 22 -94.8806 23 -94.8806 24 -94.8806 25 -93.9539 26 -93.9539 27 -93.5569 28 -93.5569 29 -93.3188 30 -93.3188 31 -93.3188 32 -93.3188 33 -74.4164 34 -74.4164 35 -74.4164 36 -74.4164 37 -74.5031 38 -74.5031 39 -74.5031 40 -74.5031 41 -74.5441 42 -74.5441 43 -74.5441 44 -74.5441 45 -74.6570 46 -74.6570 47 -74.6570 48 -74.6570 49 -74.5759 50 -74.5759 51 -74.5759 52 -74.5759 53 -74.5564 54 -74.5564 55 -74.5564 56 -74.5564 57 -74.6202 58 -74.6202 59 -74.6202 60 -74.6202 61 -74.1980 62 -74.1980 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25014 -0.00000 3.94191 -0.047103 -0.000000 -0.004844 5.43215 -0.00000 5.47222 0.047103 0.000000 0.004844 2.96773 -0.00000 8.89586 -0.034215 -0.000000 -0.029683 15.71456 -0.00000 0.51828 0.034215 0.000000 0.029683 22.61681 5.06959 7.91727 -0.016799 -0.010497 -0.001580 15.61639 5.06959 1.36095 0.016799 -0.010497 0.001580 5.84093 3.16901 1.42890 0.016799 0.010497 0.001580 12.84135 3.16901 7.98523 -0.016799 0.010497 -0.001580 9.34114 -0.00000 4.70707 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45342 4.11930 4.74105 -0.000000 0.000000 -0.000000 14.22887 4.11930 4.67309 -0.000000 0.000000 -0.000000 19.33999 4.10140 2.24366 -0.033120 -0.022197 0.012948 18.89321 4.10140 7.03456 0.033120 -0.022197 -0.012948 9.11775 4.13719 7.10252 0.033120 0.022197 -0.012948 9.56454 4.13719 2.31162 -0.033120 0.022197 0.012948 21.00923 5.47070 4.80481 -0.110358 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8.67690 -0.000294 0.018717 0.057908 20.59736 4.42582 3.85357 -0.002478 0.008333 -0.019522 17.63584 4.42582 5.42465 0.002478 0.008333 0.019522 7.86039 3.81278 5.49261 0.002478 -0.008333 0.019522 10.82190 3.81278 3.92153 -0.002478 -0.008333 -0.019522 20.45026 5.18955 6.15217 0.007972 0.026657 -0.077211 17.78293 5.18955 3.12605 -0.007972 0.026657 0.077211 8.00748 3.04905 3.19401 -0.007972 -0.026657 0.077211 10.67481 3.04905 6.22013 0.007972 -0.026657 -0.077211 20.57025 6.82113 4.33567 -0.005393 -0.014091 -0.040800 17.66295 6.82113 4.94255 0.005393 -0.014091 0.040800 7.88750 1.41746 5.01051 0.005393 0.014091 0.040800 10.79479 1.41746 4.40363 -0.005393 0.014091 -0.040800 20.08909 1.41727 9.11434 0.023378 0.022165 -0.010383 18.14411 1.41727 0.16387 -0.023378 0.022165 0.010383 8.36866 6.82132 0.23183 -0.023378 -0.022165 0.010383 10.31363 6.82132 9.18230 0.023378 -0.022165 -0.010383 20.95570 3.06708 1.37093 -0.001985 -0.021390 0.050550 17.27750 3.06708 7.90729 0.001985 -0.021390 -0.050550 7.50204 5.17151 7.97525 0.001985 0.021390 -0.050550 11.18025 5.17151 1.43889 -0.001985 0.021390 0.050550 22.49764 5.52286 4.90386 0.054531 -0.013383 -0.025781 15.73556 5.52286 4.37436 -0.054531 -0.013383 0.025781 5.96010 2.71573 4.44232 -0.054531 0.013383 0.025781 12.72219 2.71573 4.97182 0.054531 0.013383 -0.025781 3.39571 2.70951 0.15012 0.051046 0.006411 0.004012 15.28658 2.70951 9.26402 -0.051046 0.006411 -0.004012 25.06203 5.52909 9.19606 -0.051046 -0.006411 -0.004012 13.17116 5.52909 0.08216 0.051046 -0.006411 0.004012 0.69719 -0.00000 2.20527 -0.041011 0.000000 -0.099822 17.98510 -0.00000 7.20886 0.041011 -0.000000 0.099822 9.68223 -0.00000 6.77676 0.171780 0.000000 -0.054508 9.00006 -0.00000 2.63738 -0.171780 0.000000 0.054508 3.57004 2.88184 6.18183 0.057970 0.041122 0.051320 15.11225 2.88184 3.23231 -0.057970 0.041122 -0.051320 24.88771 5.35675 3.16435 -0.057970 -0.041122 -0.051320 13.34549 5.35675 6.11387 0.057970 -0.041122 0.051320 19.91708 5.92087 1.46256 0.126726 -0.029456 0.043551 18.31612 5.92087 7.81566 -0.126726 -0.029456 -0.043551 8.54066 2.31773 7.88362 -0.126726 0.029456 -0.043551 10.14163 2.31773 1.53052 0.126726 0.029456 0.043551 19.33287 2.23165 6.26314 -0.011369 0.070910 0.000553 18.90033 2.23165 3.01508 0.011369 0.070910 -0.000553 9.12488 6.00695 3.08304 0.011369 -0.070910 -0.000553 9.55741 6.00695 6.33110 -0.011369 -0.070910 0.000553 3.54324 3.04728 3.24518 -0.021232 -0.001342 -0.029211 15.13905 3.04728 6.16896 0.021232 -0.001342 0.029211 24.91450 5.19131 6.10100 0.021232 0.001342 0.029211 13.31870 5.19131 3.17722 -0.021232 0.001342 -0.029211 11.98681 -0.00000 7.93842 0.143474 0.000000 0.052274 6.69548 -0.00000 1.47571 -0.143474 -0.000000 -0.052274 1.68693 -0.00000 2.22352 0.097033 0.000000 -0.048761 16.99536 -0.00000 7.19062 -0.097033 -0.000000 0.048761 0.44829 -0.00000 3.15194 0.060866 0.000000 -0.040795 18.23400 -0.00000 6.26220 -0.060866 0.000000 0.040795 10.61181 -0.00000 7.18468 -0.106798 0.000000 -0.139668 8.07048 -0.00000 2.22945 0.106798 0.000000 0.139668 9.08582 -0.00000 7.54357 -0.021848 0.000000 0.058950 9.59647 -0.00000 1.87057 0.021848 -0.000000 -0.058950 4.21204 2.53576 6.87288 0.008891 -0.013026 -0.001737 14.47025 2.53576 2.54125 -0.008891 -0.013026 0.001737 24.24570 5.70284 2.47329 -0.008891 0.013026 0.001737 13.98750 5.70284 6.80492 0.008891 0.013026 -0.001737 3.00520 2.11459 5.94140 -0.019871 -0.077005 -0.035050 15.67709 2.11459 3.47274 0.019871 -0.077005 0.035050 25.45254 6.12401 3.40478 0.019871 0.077005 0.035050 12.78065 6.12401 5.87344 -0.019871 0.077005 -0.035050 20.89281 5.99716 1.28203 -0.063172 -0.014028 0.006428 17.34039 5.99716 7.99619 0.063172 -0.014028 -0.006428 7.56493 2.24144 8.06415 0.063172 0.014028 -0.006428 11.11736 2.24144 1.34999 -0.063172 0.014028 0.006428 19.76323 6.46733 2.26188 0.035162 0.027407 0.001033 18.46996 6.46733 7.01634 -0.035162 0.027407 -0.001033 8.69451 1.77127 7.08430 -0.035162 -0.027407 -0.001033 9.98778 1.77127 2.32984 0.035162 -0.027407 0.001033 20.18411 1.83289 5.99215 0.050912 -0.013315 -0.043315 18.04909 1.83289 3.28607 -0.050912 -0.013315 0.043315 8.27363 6.40570 3.35403 -0.050912 0.013315 0.043315 10.40866 6.40570 6.06011 0.050912 0.013315 -0.043315 18.98902 1.64520 6.97062 0.023461 -0.009512 -0.026934 19.24418 1.64520 2.30760 -0.023461 -0.009512 0.026934 9.46873 6.59340 2.37556 -0.023461 0.009512 0.026934 9.21356 6.59340 7.03858 0.023461 0.009512 -0.026934 3.67841 2.07292 3.16205 -0.017866 0.036133 -0.002407 15.00388 2.07292 6.25208 0.017866 0.036133 0.002407 24.77934 6.16568 6.18412 0.017866 -0.036133 0.002407 13.45386 6.16568 3.09409 -0.017866 -0.036133 -0.002407 22.26381 3.23064 2.60197 0.004447 0.007115 0.007280 15.96939 3.23064 6.67625 -0.004447 0.007115 -0.007280 6.19393 5.00796 6.74421 -0.004447 -0.007115 -0.007280 12.48835 5.00796 2.66993 0.004447 -0.007115 0.007280 12.92319 -0.00000 7.60012 -0.102996 0.000000 0.057983 5.75910 -0.00000 1.81402 0.102996 -0.000000 -0.057983 12.00159 -0.00000 8.92007 0.015766 0.000000 -0.040835 6.68069 -0.00000 0.49407 -0.015766 0.000000 0.040835 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9806448445 eV energy without entropy= -688.9806448445 energy(sigma->0) = -688.98064484 d Force = 0.1000691E-01[ 0.855E-02, 0.115E-01] d Energy = 0.1037850E-01-0.372E-03 d Force =-0.6971109E+01[-0.697E+01,-0.698E+01] d Ewald =-0.7222856E+01 0.252E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010379 1 .order -0.010680 -0.012061 -0.009298 (g-gl).g = 0.518E-01 g.g = 0.503E-01 gl.gl = 0.481E-01 g(Force) = 0.482E-01 g(Stress)= 0.212E-02 ortho =-0.436E-03 gamma = 1.07715 trial = 0.24199 opt step = 0.96798 (harmonic = 1.05615) maximal distance =0.03670188 next E = -688.996587 (d E = -0.02632) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7905643E-02 (-0.1410926E+01) number of electron 559.9999974 magnetization augmentation part 35.1772604 magnetization free energy = -0.676930848441E+03 energy without entropy= -0.676930848441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2333217E-01 (-0.3220859E-01) number of electron 559.9999974 magnetization augmentation part 35.1548904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0124 1.0124 free energy = -0.676954180611E+03 energy without entropy= -0.676954180611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2611339E-02 (-0.8523218E-03) number of electron 559.9999974 magnetization augmentation part 35.1542419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 1.0873 1.7072 free energy = -0.676951569272E+03 energy without entropy= -0.676951569272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7145148E-03 (-0.4476772E-03) number of electron 559.9999974 magnetization augmentation part 35.1542419 magnetization free energy = -0.676950854757E+03 energy without entropy= -0.676950854757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4759 2 -35.4759 3 -35.1770 4 -35.1770 5 -35.1003 6 -35.1003 7 -35.1003 8 -35.1003 9 -39.2708 10 -39.7457 11 -39.0861 12 -39.0861 13 -38.9809 14 -38.9809 15 -38.9809 16 -38.9809 17 -95.0415 18 -95.0415 19 -95.0415 20 -95.0415 21 -94.8642 22 -94.8642 23 -94.8642 24 -94.8642 25 -93.9538 26 -93.9538 27 -93.5671 28 -93.5671 29 -93.3140 30 -93.3140 31 -93.3140 32 -93.3140 33 -74.4099 34 -74.4099 35 -74.4099 36 -74.4099 37 -74.4907 38 -74.4907 39 -74.4907 40 -74.4907 41 -74.5626 42 -74.5626 43 -74.5626 44 -74.5626 45 -74.6682 46 -74.6682 47 -74.6682 48 -74.6682 49 -74.5597 50 -74.5597 51 -74.5597 52 -74.5597 53 -74.5652 54 -74.5652 55 -74.5652 56 -74.5652 57 -74.6249 58 -74.6249 59 -74.6249 60 -74.6249 61 -74.1820 62 -74.1820 63 -74.1820 64 -74.1820 65 -75.9133 66 -75.9133 67 -75.3722 68 -75.3722 69 -75.2772 70 -75.2772 71 -75.2772 72 -75.2772 73 -74.8878 74 -74.8878 75 -74.8878 76 -74.8878 77 -75.2376 78 -75.2376 79 -75.2376 80 -75.2376 81 -75.1397 82 -75.1397 83 -75.1397 84 -75.1397 85 -75.3094 86 -75.3094 87 -39.1602 88 -39.1602 89 -39.7252 90 -39.7252 91 -38.2402 92 -38.2402 93 -39.5247 94 -39.5247 95 -38.3778 96 -38.3778 97 -38.3778 98 -38.3778 99 -38.9340 100 -38.9341 101 -38.9340 102 -38.9341 103 -38.1883 104 -38.1883 105 -38.1883 106 -38.1883 107 -38.7258 108 -38.7258 109 -38.7258 110 -38.7258 111 -38.9298 112 -38.9298 113 -38.9298 114 -38.9298 115 -38.9515 116 -38.9515 117 -38.9515 118 -38.9515 119 -38.7116 120 -38.7116 121 -38.7116 122 -38.7116 123 -38.4230 124 -38.4229 125 -38.4230 126 -38.4229 127 -38.7669 128 -38.7669 129 -38.9729 130 -38.9729 E-fermi : -0.3306 XC(G=0): -8.4998 alpha+bet : -7.6601 Fermi energy: -0.3306012561 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1930 2.00000 2 -28.1930 2.00000 3 -27.9102 2.00000 4 -27.9102 2.00000 5 -27.8297 2.00000 6 -27.8297 2.00000 7 -27.8231 2.00000 8 -27.8231 2.00000 9 -23.4731 2.00000 10 -23.4637 2.00000 11 -23.4071 2.00000 12 -23.4045 2.00000 13 -23.3108 2.00000 14 -23.3044 2.00000 15 -23.2501 2.00000 16 -23.2449 2.00000 17 -20.6624 2.00000 18 -20.6540 2.00000 19 -20.3052 2.00000 20 -20.2910 2.00000 21 -20.0081 2.00000 22 -19.9953 2.00000 23 -19.9825 2.00000 24 -19.9769 2.00000 25 -19.9183 2.00000 26 -19.9151 2.00000 27 -19.8821 2.00000 28 -19.8817 2.00000 29 -19.8193 2.00000 30 -19.8192 2.00000 31 -19.8186 2.00000 32 -19.8135 2.00000 33 -19.7606 2.00000 34 -19.7562 2.00000 35 -19.6526 2.00000 36 -19.6453 2.00000 37 -19.5178 2.00000 38 -19.5139 2.00000 39 -19.3095 2.00000 40 -19.2768 2.00000 41 -19.2352 2.00000 42 -19.2309 2.00000 43 -19.2191 2.00000 44 -19.2115 2.00000 45 -19.2096 2.00000 46 -19.1909 2.00000 47 -19.1798 2.00000 48 -19.1681 2.00000 49 -19.1510 2.00000 50 -19.1450 2.00000 51 -19.1101 2.00000 52 -19.1020 2.00000 53 -19.1003 2.00000 54 -19.0962 2.00000 55 -19.0635 2.00000 56 -19.0599 2.00000 57 -19.0576 2.00000 58 -19.0306 2.00000 59 -18.9851 2.00000 60 -18.9628 2.00000 61 -18.9234 2.00000 62 -18.9013 2.00000 63 -13.5858 2.00000 64 -13.5849 2.00000 65 -13.0970 2.00000 66 -13.0969 2.00000 67 -13.0349 2.00000 68 -13.0328 2.00000 69 -12.9116 2.00000 70 -12.9104 2.00000 71 -11.7016 2.00000 72 -11.7015 2.00000 73 -11.6917 2.00000 74 -11.6897 2.00000 75 -11.6655 2.00000 76 -11.6655 2.00000 77 -11.4461 2.00000 78 -11.4421 2.00000 79 -11.4230 2.00000 80 -11.4211 2.00000 81 -11.4098 2.00000 82 -11.4080 2.00000 83 -11.4025 2.00000 84 -11.3968 2.00000 85 -11.3703 2.00000 86 -11.3687 2.00000 87 -11.3360 2.00000 88 -11.3337 2.00000 89 -11.3230 2.00000 90 -11.3226 2.00000 91 -11.3202 2.00000 92 -11.3158 2.00000 93 -11.3031 2.00000 94 -11.3019 2.00000 95 -9.5915 2.00000 96 -9.4164 2.00000 97 -9.3483 2.00000 98 -9.2774 2.00000 99 -9.1709 2.00000 100 -8.9790 2.00000 101 -8.9770 2.00000 102 -8.8435 2.00000 103 -8.4391 2.00000 104 -8.4145 2.00000 105 -8.2429 2.00000 106 -8.2189 2.00000 107 -7.9652 2.00000 108 -7.9337 2.00000 109 -7.9227 2.00000 110 -7.9008 2.00000 111 -7.8011 2.00000 112 -7.7793 2.00000 113 -7.7265 2.00000 114 -7.7221 2.00000 115 -7.6796 2.00000 116 -7.6794 2.00000 117 -7.6535 2.00000 118 -7.6411 2.00000 119 -7.6043 2.00000 120 -7.5702 2.00000 121 -7.4955 2.00000 122 -7.4293 2.00000 123 -7.4244 2.00000 124 -7.3030 2.00000 125 -7.2028 2.00000 126 -7.1339 2.00000 127 -7.0971 2.00000 128 -7.0554 2.00000 129 -6.9255 2.00000 130 -6.8580 2.00000 131 -6.7366 2.00000 132 -6.7354 2.00000 133 -6.7318 2.00000 134 -6.6929 2.00000 135 -6.6877 2.00000 136 -6.6048 2.00000 137 -6.5622 2.00000 138 -6.4864 2.00000 139 -6.4363 2.00000 140 -6.4002 2.00000 141 -6.3791 2.00000 142 -6.3656 2.00000 143 -6.2754 2.00000 144 -6.2658 2.00000 145 -6.1292 2.00000 146 -6.1084 2.00000 147 -5.9385 2.00000 148 -5.8882 2.00000 149 -5.6352 2.00000 150 -5.6325 2.00000 151 -5.5425 2.00000 152 -5.4622 2.00000 153 -5.4485 2.00000 154 -5.4409 2.00000 155 -5.1047 2.00000 156 -5.0263 2.00000 157 -5.0248 2.00000 158 -4.8408 2.00000 159 -4.8208 2.00000 160 -4.7756 2.00000 161 -4.7695 2.00000 162 -4.6126 2.00000 163 -4.5817 2.00000 164 -4.5264 2.00000 165 -4.4200 2.00000 166 -4.3794 2.00000 167 -4.2306 2.00000 168 -4.2294 2.00000 169 -4.0166 2.00000 170 -3.8949 2.00000 171 -3.7485 2.00000 172 -3.7384 2.00000 173 -3.6458 2.00000 174 -3.6373 2.00000 175 -3.6235 2.00000 176 -3.6049 2.00000 177 -3.6012 2.00000 178 -3.5300 2.00000 179 -3.5255 2.00000 180 -3.5099 2.00000 181 -3.4734 2.00000 182 -3.4304 2.00000 183 -3.3883 2.00000 184 -3.3744 2.00000 185 -3.3648 2.00000 186 -3.3415 2.00000 187 -3.2951 2.00000 188 -3.2405 2.00000 189 -3.2302 2.00000 190 -3.1804 2.00000 191 -3.1600 2.00000 192 -3.1512 2.00000 193 -3.1365 2.00000 194 -3.1139 2.00000 195 -3.0873 2.00000 196 -3.0116 2.00000 197 -3.0035 2.00000 198 -2.9816 2.00000 199 -2.9613 2.00000 200 -2.9377 2.00000 201 -2.8956 2.00000 202 -2.8046 2.00000 203 -2.7673 2.00000 204 -2.7636 2.00000 205 -2.7498 2.00000 206 -2.7131 2.00000 207 -2.6929 2.00000 208 -2.6372 2.00000 209 -2.5790 2.00000 210 -2.5444 2.00000 211 -2.5343 2.00000 212 -2.5007 2.00000 213 -2.4507 2.00000 214 -2.4447 2.00000 215 -2.4442 2.00000 216 -2.4331 2.00000 217 -2.4162 2.00000 218 -2.3379 2.00000 219 -2.2269 2.00000 220 -2.2188 2.00000 221 -2.1944 2.00000 222 -2.1388 2.00000 223 -2.0872 2.00000 224 -1.9924 2.00000 225 -1.9562 2.00000 226 -1.9556 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3.40011 -0.036861 0.040669 -0.003962 12.79015 6.11994 5.86702 0.036861 0.040669 0.003962 20.91756 5.99038 1.27373 0.021123 -0.008476 0.006503 17.35461 5.99038 7.99340 -0.021123 -0.008476 -0.006503 7.56832 2.24071 8.06487 -0.021123 0.008476 -0.006503 11.13127 2.24071 1.34520 0.021123 0.008476 0.006503 19.79870 6.46243 2.26627 0.061029 -0.016410 -0.038238 18.47347 6.46243 7.00086 -0.061029 -0.016410 0.038238 8.68718 1.76866 7.07233 -0.061029 0.016410 0.038238 10.01241 1.76866 2.33774 0.061029 0.016410 -0.038238 20.20137 1.83025 5.97671 0.114093 -0.018167 -0.073747 18.07080 1.83025 3.29041 -0.114093 -0.018167 0.073747 8.28451 6.40084 3.36189 -0.114093 0.018167 0.073747 10.41508 6.40084 6.04819 0.114093 0.018167 -0.073747 19.02648 1.63956 6.97124 -0.020570 -0.049755 0.033965 19.24569 1.63956 2.29589 0.020570 -0.049755 -0.033965 9.45939 6.59153 2.36736 0.020570 0.049755 -0.033965 9.24019 6.59153 7.04272 -0.020570 0.049755 0.033965 3.68127 2.06929 3.16085 -0.014592 0.042460 -0.001739 15.01832 2.06929 6.24923 0.014592 0.042460 0.001739 24.80461 6.16180 6.17775 0.014592 -0.042460 0.001739 13.46756 6.16180 3.08937 -0.014592 -0.042460 -0.001739 22.28975 3.22522 2.59433 -0.093612 0.041113 -0.045448 15.98242 3.22522 6.67279 0.093612 0.041113 0.045448 6.19613 5.00587 6.74427 0.093612 -0.041113 0.045448 12.50346 5.00587 2.66581 -0.093612 -0.041113 -0.045448 12.93659 -0.00000 7.60298 -0.013655 -0.000000 0.011839 5.76300 -0.00000 1.80709 0.013655 -0.000000 -0.011839 12.01528 -0.00000 8.91633 -0.002794 -0.000000 0.031378 6.68431 -0.00000 0.49375 0.002794 -0.000000 -0.031378 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9932233299 eV energy without entropy= -688.9932233299 energy(sigma->0) = -688.99322333 d Force = 0.9310607E-02[-0.705E-02, 0.257E-01] d Energy = 0.1257849E-01-0.327E-02 d Force =-0.2085464E+02[-0.208E+02,-0.209E+02] d Ewald =-0.2156983E+02 0.715E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1133737E-01 (-0.2452523E+00) number of electron 559.9999970 magnetization augmentation part 35.1663971 magnetization free energy = -0.676962906637E+03 energy without entropy= -0.676962906637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3705335E-02 (-0.5835602E-02) number of electron 559.9999970 magnetization augmentation part 35.1500673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 1.0879 free energy = -0.676966611973E+03 energy without entropy= -0.676966611973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.6514053E-03 (-0.1383287E-03) number of electron 559.9999970 magnetization augmentation part 35.1500673 magnetization free energy = -0.676965960567E+03 energy without entropy= -0.676965960567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4849 2 -35.4849 3 -35.1839 4 -35.1839 5 -35.1043 6 -35.1043 7 -35.1043 8 -35.1043 9 -39.2778 10 -39.7632 11 -39.0886 12 -39.0886 13 -38.9827 14 -38.9827 15 -38.9827 16 -38.9827 17 -95.0477 18 -95.0477 19 -95.0477 20 -95.0477 21 -94.8734 22 -94.8734 23 -94.8734 24 -94.8734 25 -93.9591 26 -93.9591 27 -93.5798 28 -93.5798 29 -93.3150 30 -93.3150 31 -93.3150 32 -93.3150 33 -74.4191 34 -74.4191 35 -74.4191 36 -74.4191 37 -74.4915 38 -74.4915 39 -74.4915 40 -74.4915 41 -74.5752 42 -74.5752 43 -74.5752 44 -74.5752 45 -74.6701 46 -74.6701 47 -74.6701 48 -74.6701 49 -74.5720 50 -74.5720 51 -74.5720 52 -74.5720 53 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0.000000 -0.011990 5.76580 -0.00000 1.80386 -0.051842 0.000000 0.011990 12.02284 -0.00000 8.91497 -0.004656 0.000000 0.057800 6.68707 -0.00000 0.49296 0.004656 0.000000 -0.057800 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0042775956 eV energy without entropy= -689.0042775956 energy(sigma->0) = -689.00427760 d Force = 0.9879655E-02[ 0.765E-02, 0.121E-01] d Energy = 0.1105427E-01-0.117E-02 d Force =-0.2240403E+01[-0.224E+01,-0.224E+01] d Ewald =-0.4351676E+01 0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011054 1 .order -0.010744 -0.013326 -0.008162 (g-gl).g = 0.588E-01 g.g = 0.596E-01 gl.gl = 0.503E-01 g(Force) = 0.579E-01 g(Stress)= 0.177E-02 ortho =-0.721E-02 gamma = 1.16900 trial = 0.26033 opt step = 0.67177 (harmonic = 0.67177) maximal distance =0.02977716 next E = -689.010417 (d E = -0.01719) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5256614E-03 (-0.6045397E+00) number of electron 559.9999964 magnetization augmentation part 35.1612887 magnetization free energy = -0.676967137634E+03 energy without entropy= -0.676967137634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8849146E-02 (-0.1402166E-01) number of electron 559.9999964 magnetization augmentation part 35.1373228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0744 1.0744 free energy = -0.676975986780E+03 energy without entropy= -0.676975986780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1626209E-02 (-0.3829288E-03) number of electron 559.9999964 magnetization augmentation part 35.1313978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 1.0797 1.9873 free energy = -0.676974360572E+03 energy without entropy= -0.676974360572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.4606067E-03 (-0.2086955E-03) number of electron 559.9999964 magnetization augmentation part 35.1313978 magnetization free energy = -0.676973899965E+03 energy without entropy= -0.676973899965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4915 2 -35.4915 3 -35.1963 4 -35.1963 5 -35.1016 6 -35.1016 7 -35.1016 8 -35.1016 9 -39.2883 10 -39.8172 11 -39.0858 12 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3.68530 2.06714 3.15938 0.007426 -0.050905 -0.005346 15.04093 2.06714 6.24514 -0.007426 -0.050905 0.005346 24.84363 6.15743 6.16881 -0.007426 0.050905 0.005346 13.48801 6.15743 3.08304 0.007426 0.050905 -0.005346 22.32516 3.22131 2.58243 0.014392 0.020662 0.014065 16.00648 3.22131 6.66942 -0.014392 0.020662 -0.014065 6.20377 5.00326 6.74576 -0.014392 -0.020662 -0.014065 12.52246 5.00326 2.65877 0.014392 -0.020662 0.014065 12.95601 -0.00000 7.60576 0.157841 0.000000 -0.051379 5.77022 -0.00000 1.79876 -0.157841 0.000000 0.051379 12.03479 -0.00000 8.91282 -0.008491 0.000000 0.098323 6.69144 -0.00000 0.49171 0.008491 0.000000 -0.098323 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0057895819 eV energy without entropy= -689.0057895819 energy(sigma->0) = -689.00578958 d Force = 0.3149360E-02[-0.580E-02, 0.121E-01] d Energy = 0.1511986E-02 0.164E-02 d Force =-0.3527100E+01[-0.352E+01,-0.354E+01] d Ewald =-0.6863063E+01 0.334E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2757359E-02 (-0.1068091E+00) number of electron 559.9999966 magnetization augmentation part 35.1304688 magnetization free energy = -0.676971603212E+03 energy without entropy= -0.676971603212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1618410E-02 (-0.2540062E-02) number of electron 559.9999966 magnetization augmentation part 35.1417460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 1.0358 free energy = -0.676973221622E+03 energy without entropy= -0.676973221622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3199404E-03 (-0.5418559E-04) number of electron 559.9999966 magnetization augmentation part 35.1417460 magnetization free energy = -0.676972901681E+03 energy without entropy= -0.676972901681E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4873 2 -35.4873 3 -35.1935 4 -35.1935 5 -35.0973 6 -35.0973 7 -35.0973 8 -35.0973 9 -39.2828 10 -39.8103 11 -39.0813 12 -39.0813 13 -38.9790 14 -38.9790 15 -38.9790 16 -38.9790 17 -95.0426 18 -95.0426 19 -95.0426 20 -95.0426 21 -94.8836 22 -94.8836 23 -94.8836 24 -94.8836 25 -93.9535 26 -93.9535 27 -93.5940 28 -93.5940 29 -93.3074 30 -93.3074 31 -93.3074 32 -93.3074 33 -74.4298 34 -74.4298 35 -74.4298 36 -74.4298 37 -74.4894 38 -74.4894 39 -74.4894 40 -74.4894 41 -74.5743 42 -74.5743 43 -74.5743 44 -74.5743 45 -74.6763 46 -74.6763 47 -74.6763 48 -74.6763 49 -74.6052 50 -74.6052 51 -74.6052 52 -74.6052 53 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0.113048 0.000000 -0.034495 5.76837 -0.00000 1.80090 -0.113048 -0.000000 0.034495 12.02979 -0.00000 8.91372 -0.005435 0.000000 0.082542 6.68961 -0.00000 0.49223 0.005435 0.000000 -0.082542 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0074865584 eV energy without entropy= -689.0074865584 energy(sigma->0) = -689.00748656 d Force = 0.7198819E-03[-0.988E-03, 0.243E-02] d Energy = 0.1696977E-02-0.977E-03 d Force = 0.1471113E+01[ 0.147E+01, 0.147E+01] d Ewald = 0.2869517E+01-0.140E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8460402E-02 (-0.3326613E+00) number of electron 559.9999964 magnetization augmentation part 35.1480841 magnetization free energy = -0.676981682023E+03 energy without entropy= -0.676981682023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6636424E-02 (-0.7864461E-02) number of electron 559.9999964 magnetization augmentation part 35.1383518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 1.0028 free energy = -0.676988318448E+03 energy without entropy= -0.676988318448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.6154024E-03 (-0.1297321E-03) number of electron 559.9999964 magnetization augmentation part 35.1383518 magnetization free energy = -0.676987703045E+03 energy without entropy= -0.676987703045E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.032084 0.001221 5.97707 2.71762 4.44047 0.081762 -0.032084 0.001221 12.74850 2.71762 4.96250 -0.081762 -0.032084 -0.001221 3.40479 2.71136 0.14433 -0.053003 0.006635 0.001870 15.32078 2.71136 9.25864 0.053003 0.006635 -0.001870 25.12335 5.51370 9.18189 0.053003 -0.006635 -0.001870 13.20736 5.51370 0.06758 -0.053003 -0.006635 0.001870 0.71663 -0.00000 2.19306 0.172309 -0.000000 -0.006129 18.00894 -0.00000 7.20992 -0.172309 -0.000000 0.006129 9.72054 -0.00000 6.76136 0.003801 -0.000000 -0.107997 9.00503 -0.00000 2.64162 -0.003801 -0.000000 0.107997 3.57359 2.87373 6.18324 -0.004192 -0.000011 -0.037559 15.15198 2.87373 3.21974 0.004192 -0.000011 0.037559 24.95455 5.35134 3.14299 0.004192 0.000011 0.037559 13.37616 5.35134 6.10649 -0.004192 0.000011 -0.037559 19.98728 5.91146 1.46710 -0.002546 -0.032406 -0.010252 18.34343 5.91146 7.78237 0.002546 -0.032406 0.010252 8.54086 2.31361 7.85913 0.002546 0.032406 0.010252 10.18471 2.31361 1.54385 -0.002546 0.032406 -0.010252 19.39093 2.22852 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-0.053342 -0.038702 19.07686 1.63166 6.97076 -0.002079 0.031978 -0.052472 19.25385 1.63166 2.27872 0.002079 0.031978 0.052472 9.45128 6.59341 2.35547 0.002079 -0.031978 0.052472 9.27429 6.59341 7.04751 -0.002079 -0.031978 -0.052472 3.68507 2.06675 3.15877 0.001017 -0.005234 -0.001082 15.04050 2.06675 6.24420 -0.001017 -0.005234 0.001082 24.84307 6.15832 6.16745 -0.001017 0.005234 0.001082 13.48764 6.15832 3.08202 0.001017 0.005234 -0.001082 22.32448 3.22170 2.58098 0.019235 0.020642 0.017833 16.00624 3.22170 6.66849 -0.019235 0.020642 -0.017833 6.20366 5.00337 6.74524 -0.019235 -0.020642 -0.017833 12.52190 5.00337 2.65773 0.019235 -0.020642 0.017833 12.95740 -0.00000 7.60498 0.097491 -0.000000 -0.032628 5.76817 -0.00000 1.79799 -0.097491 -0.000000 0.032628 12.03471 -0.00000 8.91267 -0.011217 -0.000000 0.070022 6.69086 -0.00000 0.49031 0.011217 -0.000000 -0.070022 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0211502020 eV energy without entropy= -689.0211502020 energy(sigma->0) = -689.02115020 d Force = 0.1468333E-01[ 0.120E-01, 0.173E-01] d Energy = 0.1366364E-01 0.102E-02 d Force =-0.1298289E+01[-0.130E+01,-0.130E+01] d Ewald =-0.2526550E+01 0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013664 1 .order -0.013884 -0.016084 -0.011684 (g-gl).g = 0.521E-01 g.g = 0.545E-01 gl.gl = 0.596E-01 g(Force) = 0.512E-01 g(Stress)= 0.330E-02 ortho =-0.269E-02 gamma = 0.87316 trial = 0.30817 opt step = 1.12660 (harmonic = 1.12660) maximal distance =0.04146540 next E = -689.036886 (d E = -0.02940) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2602883E-01 (-0.2307928E+01) number of electron 559.9999958 magnetization augmentation part 35.1491123 magnetization free energy = -0.676962289620E+03 energy without entropy= -0.676962289620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4335375E-01 (-0.5242023E-01) number of electron 559.9999958 magnetization augmentation part 35.1259580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 1.0297 free energy = -0.677005643373E+03 energy without entropy= -0.677005643373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3593312E-02 (-0.1055887E-02) number of electron 559.9999958 magnetization augmentation part 35.1172679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 1.0151 2.0676 free energy = -0.677002050061E+03 energy without entropy= -0.677002050061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5057990E-03 (-0.8702258E-03) number of electron 559.9999958 magnetization augmentation part 35.1172679 magnetization free energy = -0.677001544262E+03 energy without entropy= -0.677001544262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5090 2 -35.5090 3 -35.2067 4 -35.2067 5 -35.1037 6 -35.1037 7 -35.1037 8 -35.1037 9 -39.2665 10 -39.7772 11 -39.1303 12 -39.1303 13 -38.9745 14 -38.9745 15 -38.9745 16 -38.9745 17 -95.0383 18 -95.0383 19 -95.0383 20 -95.0383 21 -94.9156 22 -94.9156 23 -94.9156 24 -94.9156 25 -93.9739 26 -93.9739 27 -93.5855 28 -93.5855 29 -93.3182 30 -93.3182 31 -93.3182 32 -93.3182 33 -74.4243 34 -74.4243 35 -74.4243 36 -74.4243 37 -74.4931 38 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120 -38.7069 121 -38.7069 122 -38.7069 123 -38.3305 124 -38.3305 125 -38.3305 126 -38.3305 127 -38.7699 128 -38.7699 129 -38.9589 130 -38.9589 E-fermi : -0.2664 XC(G=0): -8.4917 alpha+bet : -7.6447 Fermi energy: -0.2664000850 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2254 2.00000 2 -28.2254 2.00000 3 -27.9396 2.00000 4 -27.9396 2.00000 5 -27.8332 2.00000 6 -27.8332 2.00000 7 -27.8268 2.00000 8 -27.8267 2.00000 9 -23.4800 2.00000 10 -23.4710 2.00000 11 -23.4153 2.00000 12 -23.4129 2.00000 13 -23.2493 2.00000 14 -23.2424 2.00000 15 -23.1901 2.00000 16 -23.1846 2.00000 17 -20.5939 2.00000 18 -20.5845 2.00000 19 -20.2915 2.00000 20 -20.2761 2.00000 21 -20.0120 2.00000 22 -19.9955 2.00000 23 -19.9758 2.00000 24 -19.9711 2.00000 25 -19.9261 2.00000 26 -19.9197 2.00000 27 -19.8875 2.00000 28 -19.8859 2.00000 29 -19.8192 2.00000 30 -19.8179 2.00000 31 -19.7871 2.00000 32 -19.7858 2.00000 33 -19.7402 2.00000 34 -19.7367 2.00000 35 -19.6659 2.00000 36 -19.6598 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0.990E+01 -.488E-12 -.898E+02 -.141E+00 0.000E+00 0.818E+01 -.491E-02 0.104E-06 -.630E-02 ----------------------------------------------------------------------------------------------- 0.242E-10 -.131E-09 -.167E-09 0.886E-12 0.116E-12 -.284E-13 0.204E-13 -.888E-14 -.178E-13 -.197E-10 0.979E-11 0.242E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28017 -0.00000 3.92323 -0.040623 0.000000 -0.008705 5.46179 -0.00000 5.47185 0.040623 0.000000 0.008705 2.95379 -0.00000 8.88248 -0.020628 0.000000 -0.031588 15.78817 -0.00000 0.51259 0.020628 0.000000 0.031588 22.69770 5.06223 7.88241 -0.030384 -0.014562 -0.002562 15.67105 5.06223 1.35035 0.030384 -0.014562 0.002562 5.85765 3.15973 1.43151 0.030384 0.014562 0.002562 12.88430 3.15973 7.96357 -0.030384 0.014562 -0.002562 9.37098 -0.00000 4.69754 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.46428 4.11098 4.73812 -0.000000 0.000000 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16.02198 3.22006 6.66373 -0.102689 0.007170 -0.068493 6.20858 5.00189 6.74489 -0.102689 -0.007170 -0.068493 12.53337 5.00189 2.65018 0.102689 -0.007170 0.068493 12.97434 -0.00000 7.60480 0.052787 0.000000 -0.026861 5.76761 -0.00000 1.79028 -0.052787 0.000000 0.026861 12.04778 -0.00000 8.90987 -0.024125 0.000000 0.033743 6.69418 -0.00000 0.48521 0.024125 0.000000 -0.033743 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0318431862 eV energy without entropy= -689.0318431862 energy(sigma->0) = -689.03184319 d Force = 0.7169704E-02[-0.176E-01, 0.319E-01] d Energy = 0.1069298E-01-0.352E-02 d Force =-0.3494207E+01[-0.352E+01,-0.347E+01] d Ewald =-0.6739537E+01 0.325E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6483613E-02 (-0.3103048E+00) number of electron 559.9999960 magnetization augmentation part 35.1165636 magnetization free energy = -0.676995566448E+03 energy without entropy= -0.676995566448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5742498E-02 (-0.7014026E-02) number of electron 559.9999960 magnetization augmentation part 35.1264897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.677001308946E+03 energy without entropy= -0.677001308946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.5700128E-03 (-0.1194134E-03) number of electron 559.9999960 magnetization augmentation part 35.1264897 magnetization free energy = -0.677000738933E+03 energy without entropy= -0.677000738933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.2059 4 -35.2059 5 -35.1017 6 -35.1017 7 -35.1017 8 -35.1017 9 -39.2634 10 -39.7817 11 -39.1219 12 -39.1219 13 -38.9733 14 -38.9733 15 -38.9733 16 -38.9733 17 -95.0388 18 -95.0388 19 -95.0388 20 -95.0388 21 -94.9054 22 -94.9054 23 -94.9054 24 -94.9054 25 -93.9688 26 -93.9688 27 -93.5883 28 -93.5883 29 -93.3173 30 -93.3173 31 -93.3173 32 -93.3173 33 -74.4300 34 -74.4300 35 -74.4300 36 -74.4300 37 -74.5028 38 -74.5028 39 -74.5028 40 -74.5028 41 -74.5379 42 -74.5379 43 -74.5379 44 -74.5379 45 -74.6665 46 -74.6665 47 -74.6665 48 -74.6665 49 -74.6050 50 -74.6050 51 -74.6050 52 -74.6050 53 -74.5450 54 -74.5450 55 -74.5450 56 -74.5450 57 -74.6424 58 -74.6424 59 -74.6424 60 -74.6424 61 -74.2389 62 -74.2389 63 -74.2389 64 -74.2389 65 -75.8878 66 -75.8878 67 -75.3662 68 -75.3662 69 -75.2751 70 -75.2751 71 -75.2751 72 -75.2751 73 -74.8852 74 -74.8852 75 -74.8852 76 -74.8852 77 -75.2639 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0.48708 0.018247 0.000000 -0.047350 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0322185959 eV energy without entropy= -689.0322185959 energy(sigma->0) = -689.03221860 d Force = 0.2217137E-02[-0.204E-02, 0.647E-02] d Energy = 0.3754098E-03 0.184E-02 d Force = 0.1276181E+01[ 0.127E+01, 0.128E+01] d Ewald = 0.2475625E+01-0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3459359E-02 (-0.3133725E+00) number of electron 559.9999961 magnetization augmentation part 35.1278910 magnetization free energy = -0.677004768305E+03 energy without entropy= -0.677004768305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6601454E-02 (-0.7624480E-02) number of electron 559.9999961 magnetization augmentation part 35.1299328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 0.9617 free energy = -0.677011369759E+03 energy without entropy= -0.677011369759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6389916E-03 (-0.1276966E-03) number of electron 559.9999961 magnetization augmentation part 35.1299328 magnetization free energy = -0.677010730768E+03 energy without entropy= -0.677010730768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5042 2 -35.5042 3 -35.2028 4 -35.2028 5 -35.0999 6 -35.0999 7 -35.0999 8 -35.0999 9 -39.2653 10 -39.7817 11 -39.1161 12 -39.1161 13 -38.9779 14 -38.9779 15 -38.9779 16 -38.9779 17 -95.0425 18 -95.0425 19 -95.0425 20 -95.0425 21 -94.8985 22 -94.8985 23 -94.8985 24 -94.8985 25 -93.9710 26 -93.9710 27 -93.5888 28 -93.5888 29 -93.3160 30 -93.3160 31 -93.3160 32 -93.3160 33 -74.4353 34 -74.4353 35 -74.4353 36 -74.4353 37 -74.5128 38 -74.5128 39 -74.5128 40 -74.5128 41 -74.5517 42 -74.5517 43 -74.5517 44 -74.5517 45 -74.6749 46 -74.6749 47 -74.6749 48 -74.6749 49 -74.6023 50 -74.6023 51 -74.6023 52 -74.6023 53 -74.5517 54 -74.5517 55 -74.5517 56 -74.5517 57 -74.6239 58 -74.6239 59 -74.6239 60 -74.6239 61 -74.2164 62 -74.2164 63 -74.2164 64 -74.2164 65 -75.8753 66 -75.8753 67 -75.3709 68 -75.3709 69 -75.2727 70 -75.2728 71 -75.2727 72 -75.2728 73 -74.8871 74 -74.8871 75 -74.8871 76 -74.8871 77 -75.2669 78 -75.2669 79 -75.2669 80 -75.2669 81 -75.1297 82 -75.1297 83 -75.1297 84 -75.1297 85 -75.2791 86 -75.2791 87 -39.1071 88 -39.1071 89 -39.6791 90 -39.6791 91 -38.2410 92 -38.2410 93 -39.5236 94 -39.5236 95 -38.3764 96 -38.3763 97 -38.3764 98 -38.3763 99 -38.9348 100 -38.9349 101 -38.9348 102 -38.9349 103 -38.2035 104 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2.00000 227 -1.9347 2.00000 228 -1.9279 2.00000 229 -1.8337 2.00000 230 -1.7943 2.00000 231 -1.7851 2.00000 232 -1.7719 2.00000 233 -1.7715 2.00000 234 -1.7651 2.00000 235 -1.7378 2.00000 236 -1.6946 2.00000 237 -1.6354 2.00000 238 -1.5827 2.00000 239 -1.4928 2.00000 240 -1.4760 2.00000 241 -1.4644 2.00000 242 -1.4367 2.00000 243 -1.3619 2.00000 244 -1.3507 2.00000 245 -1.3177 2.00000 246 -1.2668 2.00000 247 -1.2519 2.00000 248 -1.2343 2.00000 249 -1.2092 2.00000 250 -1.1974 2.00000 251 -1.1678 2.00000 252 -1.1462 2.00000 253 -1.1428 2.00000 254 -1.1301 2.00000 255 -1.1232 2.00000 256 -1.0849 2.00000 257 -1.0588 2.00000 258 -1.0580 2.00000 259 -1.0437 2.00000 260 -1.0367 2.00000 261 -1.0255 2.00000 262 -1.0126 2.00000 263 -0.9962 2.00000 264 -0.9898 2.00000 265 -0.9586 2.00000 266 -0.9559 2.00000 267 -0.9207 2.00000 268 -0.9119 2.00000 269 -0.8965 2.00000 270 -0.8876 2.00000 271 -0.8746 2.00000 272 -0.8729 2.00000 273 -0.8399 2.00000 274 -0.8274 2.00000 275 -0.7503 2.00000 276 -0.7187 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-0.009746 0.038687 24.99773 5.18201 6.07305 0.045996 0.009746 0.038687 13.36467 5.18201 3.15814 -0.045996 0.009746 -0.038687 12.03569 -0.00000 7.92864 0.015043 -0.000000 0.015627 6.70320 -0.00000 1.46473 -0.015043 -0.000000 -0.015627 1.72292 -0.00000 2.17386 0.007521 -0.000000 -0.125700 17.01597 -0.00000 7.21952 -0.007521 -0.000000 0.125700 0.53588 -0.00000 3.14473 -0.048264 -0.000000 -0.053659 18.20300 -0.00000 6.24865 0.048264 -0.000000 0.053659 10.66720 -0.00000 7.12958 -0.073716 -0.000000 -0.020780 8.07168 -0.00000 2.26380 0.073716 -0.000000 0.020780 9.15362 -0.00000 7.52652 0.019042 -0.000000 0.041949 9.58526 -0.00000 1.86686 -0.019042 -0.000000 -0.041949 4.21845 2.52700 6.87089 -0.021526 -0.039115 -0.000874 14.52043 2.52700 2.52248 0.021526 -0.039115 0.000874 24.33219 5.69423 2.44139 0.021526 0.039115 0.000874 14.03021 5.69423 6.78980 -0.021526 0.039115 -0.000874 3.00934 2.10448 5.93120 0.027618 -0.052117 0.001967 15.72954 2.10448 3.46218 -0.027618 -0.052117 -0.001967 25.54130 6.11675 3.38109 -0.027618 0.052117 -0.001967 12.82110 6.11675 5.85011 0.027618 0.052117 0.001967 20.97873 5.97851 1.25230 0.018807 -0.028529 0.016115 17.38367 5.97851 7.97890 -0.018807 -0.028529 -0.016115 7.57191 2.24273 8.05999 -0.018807 0.028529 -0.016115 11.16697 2.24273 1.33339 0.018807 0.028529 0.016115 19.89043 6.45623 2.27138 0.059049 -0.005522 0.039589 18.47197 6.45623 6.95981 -0.059049 -0.005522 -0.039589 8.66021 1.76500 7.04091 -0.059049 0.005522 -0.039589 10.07867 1.76500 2.35247 0.059049 0.005522 0.039589 20.24802 1.82847 5.92713 0.058558 0.018591 -0.048307 18.11438 1.82847 3.30406 -0.058558 0.018591 0.048307 8.30262 6.39277 3.38515 -0.058558 -0.018591 0.048307 10.43626 6.39277 6.00822 0.058558 -0.018591 -0.048307 19.11193 1.62586 6.96644 0.002166 0.005293 -0.033238 19.25047 1.62586 2.26475 -0.002166 0.005293 0.033238 9.43871 6.59537 2.34584 -0.002166 -0.005293 0.033238 9.30018 6.59537 7.04754 0.002166 -0.005293 -0.033238 3.68661 2.06440 3.15565 -0.003891 0.042503 0.003439 15.05227 2.06440 6.23772 0.003891 0.042503 -0.003439 24.86403 6.15683 6.15663 0.003891 -0.042503 -0.003439 13.49837 6.15683 3.07456 -0.003891 -0.042503 0.003439 22.34383 3.21991 2.56922 0.038389 0.018649 0.028194 16.01857 3.21991 6.66198 -0.038389 0.018649 -0.028194 6.20681 5.00132 6.74307 -0.038389 -0.018649 -0.028194 12.53207 5.00132 2.65031 0.038389 -0.018649 0.028194 12.97276 -0.00000 7.60299 0.020578 -0.000000 -0.012323 5.76612 -0.00000 1.79038 -0.020578 -0.000000 0.012323 12.04553 -0.00000 8.90866 -0.020246 -0.000000 0.032186 6.69335 -0.00000 0.48472 0.020246 -0.000000 -0.032186 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0470987828 eV energy without entropy= -689.0470987828 energy(sigma->0) = -689.04709878 d Force = 0.1457662E-01[ 0.116E-01, 0.175E-01] d Energy = 0.1488019E-01-0.304E-03 d Force =-0.6860362E+01[-0.686E+01,-0.687E+01] d Ewald =-0.5063202E+01-0.180E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014880 1 .order -0.015120 -0.017831 -0.012410 (g-gl).g = 0.719E-01 g.g = 0.775E-01 gl.gl = 0.545E-01 g(Force) = 0.736E-01 g(Stress)= 0.391E-02 ortho = 0.490E-02 gamma = 1.31833 trial = 0.21238 opt step = 0.69856 (harmonic = 0.69856) maximal distance =0.03250866 next E = -689.061543 (d E = -0.02932) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2959443E-01 (-0.1598103E+01) number of electron 559.9999960 magnetization augmentation part 35.1340795 magnetization free energy = -0.676981775330E+03 energy without entropy= -0.676981775330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3047533E-01 (-0.3666984E-01) number of electron 559.9999960 magnetization augmentation part 35.1394393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 1.0142 free energy = -0.677012250659E+03 energy without entropy= -0.677012250659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2622095E-02 (-0.7802248E-03) number of electron 559.9999960 magnetization augmentation part 35.1436681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 1.0368 1.8338 free energy = -0.677009628565E+03 energy without entropy= -0.677009628565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6570012E-03 (-0.6175763E-03) number of electron 559.9999960 magnetization augmentation part 35.1436681 magnetization free energy = -0.677008971564E+03 energy without entropy= -0.677008971564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1906 4 -35.1906 5 -35.0862 6 -35.0862 7 -35.0862 8 -35.0862 9 -39.2696 10 -39.7715 11 -39.1053 12 -39.1053 13 -38.9988 14 -38.9988 15 -38.9988 16 -38.9988 17 -95.0541 18 -95.0541 19 -95.0541 20 -95.0541 21 -94.8859 22 -94.8859 23 -94.8859 24 -94.8859 25 -93.9587 26 -93.9587 27 -93.5821 28 -93.5821 29 -93.3088 30 -93.3088 31 -93.3088 32 -93.3088 33 -74.4455 34 -74.4455 35 -74.4455 36 -74.4455 37 -74.5194 38 -74.5194 39 -74.5194 40 -74.5194 41 -74.5913 42 -74.5913 43 -74.5913 44 -74.5913 45 -74.6989 46 -74.6989 47 -74.6989 48 -74.6989 49 -74.5933 50 -74.5933 51 -74.5933 52 -74.5933 53 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alpha+bet : -7.6510 Fermi energy: -0.2382185161 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2184 2.00000 2 -28.2184 2.00000 3 -27.9228 2.00000 4 -27.9227 2.00000 5 -27.8150 2.00000 6 -27.8150 2.00000 7 -27.8085 2.00000 8 -27.8085 2.00000 9 -23.5003 2.00000 10 -23.4913 2.00000 11 -23.4334 2.00000 12 -23.4307 2.00000 13 -23.2770 2.00000 14 -23.2703 2.00000 15 -23.2168 2.00000 16 -23.2114 2.00000 17 -20.6031 2.00000 18 -20.5938 2.00000 19 -20.2879 2.00000 20 -20.2711 2.00000 21 -20.0471 2.00000 22 -20.0318 2.00000 23 -19.9733 2.00000 24 -19.9639 2.00000 25 -19.9579 2.00000 26 -19.9538 2.00000 27 -19.8768 2.00000 28 -19.8758 2.00000 29 -19.7959 2.00000 30 -19.7935 2.00000 31 -19.7779 2.00000 32 -19.7776 2.00000 33 -19.7421 2.00000 34 -19.7410 2.00000 35 -19.6858 2.00000 36 -19.6728 2.00000 37 -19.5473 2.00000 38 -19.5472 2.00000 39 -19.3472 2.00000 40 -19.3098 2.00000 41 -19.2710 2.00000 42 -19.2674 2.00000 43 -19.2606 2.00000 44 -19.2420 2.00000 45 -19.2388 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2.00000 196 -3.0142 2.00000 197 -3.0041 2.00000 198 -2.9968 2.00000 199 -2.9708 2.00000 200 -2.9518 2.00000 201 -2.8893 2.00000 202 -2.8080 2.00000 203 -2.7646 2.00000 204 -2.7600 2.00000 205 -2.7405 2.00000 206 -2.7081 2.00000 207 -2.6919 2.00000 208 -2.6418 2.00000 209 -2.5821 2.00000 210 -2.5385 2.00000 211 -2.5229 2.00000 212 -2.4916 2.00000 213 -2.4497 2.00000 214 -2.4471 2.00000 215 -2.4234 2.00000 216 -2.4210 2.00000 217 -2.3833 2.00000 218 -2.3375 2.00000 219 -2.2284 2.00000 220 -2.1899 2.00000 221 -2.1770 2.00000 222 -2.1274 2.00000 223 -2.0845 2.00000 224 -2.0075 2.00000 225 -1.9466 2.00000 226 -1.9464 2.00000 227 -1.9316 2.00000 228 -1.9176 2.00000 229 -1.8532 2.00000 230 -1.7855 2.00000 231 -1.7819 2.00000 232 -1.7801 2.00000 233 -1.7632 2.00000 234 -1.7569 2.00000 235 -1.7267 2.00000 236 -1.6934 2.00000 237 -1.6266 2.00000 238 -1.5906 2.00000 239 -1.4851 2.00000 240 -1.4684 2.00000 241 -1.4591 2.00000 242 -1.4303 2.00000 243 -1.3560 2.00000 244 -1.3456 2.00000 245 -1.3117 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7.0980 0.00000 297 7.1379 0.00000 298 7.1998 0.00000 299 7.2868 0.00000 300 7.3623 0.00000 301 7.4671 0.00000 302 7.4744 0.00000 303 7.4801 0.00000 304 7.5378 0.00000 305 7.5883 0.00000 306 7.6084 0.00000 307 7.6126 0.00000 308 7.6554 0.00000 309 7.7348 0.00000 310 7.7577 0.00000 311 7.8004 0.00000 312 7.8157 0.00000 313 7.8476 0.00000 314 7.8683 0.00000 315 7.9620 0.00000 316 7.9663 0.00000 317 7.9746 0.00000 318 7.9868 0.00000 319 7.9988 0.00000 320 8.0259 0.00000 321 8.0383 0.00000 322 8.0559 0.00000 323 8.1696 0.00000 324 8.2005 0.00000 325 8.2129 0.00000 326 8.2400 0.00000 327 8.2419 0.00000 328 8.2794 0.00000 329 8.2874 0.00000 330 8.4298 0.00000 331 8.4821 0.00000 332 8.5018 0.00000 333 8.5172 0.00000 334 8.5299 0.00000 335 8.5568 0.00000 336 8.5938 0.00000 337 8.6079 0.00000 338 8.6104 0.00000 339 8.6338 0.00000 340 8.6505 0.00000 341 8.7305 0.00000 342 8.7418 0.00000 343 8.7461 0.00000 344 8.7805 0.00000 345 8.8537 0.00000 346 8.8573 0.00000 347 8.8619 0.00000 348 8.8668 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7687124E-03 (-0.1554492E+00) number of electron 559.9999961 magnetization augmentation part 35.1447996 magnetization free energy = -0.677010397277E+03 energy without entropy= -0.677010397277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2998704E-02 (-0.3515828E-02) number of electron 559.9999961 magnetization augmentation part 35.1425538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.677013395982E+03 energy without entropy= -0.677013395982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2715307E-03 (-0.6127174E-04) number of electron 559.9999961 magnetization augmentation part 35.1425538 magnetization free energy = -0.677013124451E+03 energy without entropy= -0.677013124451E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 2894102 Edisp (eV): -12.04403 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1121.23986 1121.23986 1121.23986 Ewald -5010.47197 -7916.84497 -7578.48857 -0.00000 -0.00000 389.31499 Hartree 6056.64277 4061.67752 4311.43240 -0.00004 0.00004 348.71705 E(xc) -2507.47077 -2512.72874 -2511.38462 0.00017 0.00002 0.68560 Local -9262.04632 -4560.45221 -5067.01297 0.00208 -0.00007 -756.46460 n-local -684.48898 -691.20866 -690.75968 0.00133 -0.00398 -2.19339 augment 155.43660 167.69100 161.56310 -0.00052 -0.00002 2.05614 Kinetic 10143.86489 10343.10287 10267.82563 0.06792 0.00220 17.12904 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.26675 -13.85283 -13.88324 -0.00000 0.00000 0.48329 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0571575835 eV energy without entropy= -689.0571575835 energy(sigma->0) = -689.05715758 d Force = 0.1884556E-02[-0.485E-03, 0.425E-02] d Energy = 0.6928201E-03 0.119E-02 d Force = 0.4878786E+01[ 0.488E+01, 0.488E+01] d Ewald = 0.3602171E+01 0.128E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2061633E-02 (-0.3772569E+00) number of electron 559.9999962 magnetization augmentation part 35.1343814 magnetization free energy = -0.677011334349E+03 energy without entropy= -0.677011334349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7563052E-02 (-0.8712620E-02) number of electron 559.9999962 magnetization augmentation part 35.1417792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 0.9765 free energy = -0.677018897400E+03 energy without entropy= -0.677018897400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.7084117E-03 (-0.1644180E-03) number of electron 559.9999962 magnetization augmentation part 35.1417792 magnetization free energy = -0.677018188989E+03 energy without entropy= -0.677018188989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5001 2 -35.5001 3 -35.1891 4 -35.1891 5 -35.0810 6 -35.0810 7 -35.0810 8 -35.0810 9 -39.2719 10 -39.7808 11 -39.1033 12 -39.1033 13 -38.9925 14 -38.9925 15 -38.9925 16 -38.9925 17 -95.0541 18 -95.0541 19 -95.0541 20 -95.0541 21 -94.8834 22 -94.8834 23 -94.8834 24 -94.8834 25 -93.9544 26 -93.9544 27 -93.5828 28 -93.5828 29 -93.3080 30 -93.3080 31 -93.3080 32 -93.3080 33 -74.4287 34 -74.4287 35 -74.4287 36 -74.4287 37 -74.5336 38 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0.103E+02 0.700E-12 -.895E+02 -.159E+00 0.000E+00 0.815E+01 0.374E-02 0.686E-07 -.232E-02 ----------------------------------------------------------------------------------------------- -.970E-10 -.241E-10 -.745E-10 -.174E-12 -.392E-12 -.711E-13 -.711E-14 -.107E-13 0.000E+00 -.366E-11 -.146E-10 -.456E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27600 -0.00000 3.91334 -0.019581 -0.000000 -0.005441 5.46943 -0.00000 5.46771 0.019581 -0.000000 0.005441 2.94523 -0.00000 8.86925 -0.008696 -0.000000 -0.019185 15.80020 -0.00000 0.51180 0.008696 -0.000000 0.019185 22.70294 5.05759 7.86496 -0.012602 -0.015059 0.006140 15.67741 5.05759 1.34505 0.012602 -0.015059 -0.006140 5.85995 3.15748 1.43057 0.012602 0.015059 -0.006140 12.88548 3.15748 7.95048 -0.012602 0.015059 0.006140 9.37271 -0.00000 4.69052 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.46398 4.10753 4.73328 0.000000 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0.029051 -0.020337 16.02401 3.21784 6.65263 0.033004 0.029051 0.020337 6.20654 4.99723 6.73815 0.033004 -0.029051 0.020337 12.53888 4.99723 2.64290 -0.033004 -0.029051 -0.020337 12.98347 -0.00000 7.59819 -0.043078 -0.000000 0.014071 5.76196 -0.00000 1.78286 0.043078 -0.000000 -0.014071 12.05116 -0.00000 8.90290 -0.016199 -0.000000 -0.013602 6.69427 -0.00000 0.47814 0.016199 -0.000000 0.013602 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0694080704 eV energy without entropy= -689.0694080704 energy(sigma->0) = -689.06940807 d Force = 0.1152429E-01[ 0.851E-02, 0.145E-01] d Energy = 0.1225049E-01-0.726E-03 d Force =-0.7147143E+01[-0.714E+01,-0.715E+01] d Ewald =-0.4202460E+01-0.294E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012250 1 .order -0.012309 -0.014999 -0.009620 (g-gl).g = 0.647E-01 g.g = 0.503E-01 gl.gl = 0.775E-01 g(Force) = 0.494E-01 g(Stress)= 0.979E-03 ortho = 0.402E-02 gamma = 0.83512 trial = 0.27929 opt step = 0.77875 (harmonic = 0.77875) maximal distance =0.02960889 next E = -689.078069 (d E = -0.02091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2736181E-01 (-0.1178848E+01) number of electron 559.9999967 magnetization augmentation part 35.1379832 magnetization free energy = -0.676991535594E+03 energy without entropy= -0.676991535594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2205330E-01 (-0.2591721E-01) number of electron 559.9999967 magnetization augmentation part 35.1495826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 1.0257 free energy = -0.677013588898E+03 energy without entropy= -0.677013588898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1820626E-02 (-0.5544301E-03) number of electron 559.9999967 magnetization augmentation part 35.1555731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5776 1.0104 2.1447 free energy = -0.677011768272E+03 energy without entropy= -0.677011768272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2445415E-03 (-0.4358043E-03) number of electron 559.9999967 magnetization augmentation part 35.1555731 magnetization free energy = -0.677011523730E+03 energy without entropy= -0.677011523730E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5087 2 -35.5087 3 -35.2052 4 -35.2052 5 -35.0806 6 -35.0806 7 -35.0806 8 -35.0806 9 -39.2605 10 -39.8099 11 -39.1027 12 -39.1027 13 -38.9743 14 -38.9743 15 -38.9743 16 -38.9743 17 -95.0655 18 -95.0655 19 -95.0655 20 -95.0655 21 -94.8589 22 -94.8589 23 -94.8589 24 -94.8589 25 -93.9481 26 -93.9481 27 -93.5898 28 -93.5898 29 -93.3119 30 -93.3119 31 -93.3119 32 -93.3119 33 -74.3949 34 -74.3949 35 -74.3949 36 -74.3949 37 -74.5251 38 -74.5251 39 -74.5251 40 -74.5251 41 -74.5721 42 -74.5721 43 -74.5721 44 -74.5721 45 -74.7089 46 -74.7089 47 -74.7089 48 -74.7089 49 -74.6237 50 -74.6237 51 -74.6237 52 -74.6237 53 -74.5071 54 -74.5071 55 -74.5071 56 -74.5071 57 -74.6257 58 -74.6257 59 -74.6257 60 -74.6257 61 -74.1983 62 -74.1983 63 -74.1983 64 -74.1983 65 -75.8204 66 -75.8204 67 -75.3782 68 -75.3782 69 -75.2587 70 -75.2587 71 -75.2587 72 -75.2587 73 -74.9163 74 -74.9163 75 -74.9163 76 -74.9163 77 -75.2617 78 -75.2617 79 -75.2617 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6.69481 -0.00000 0.47304 0.007322 -0.000000 0.056980 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0756248963 eV energy without entropy= -689.0756248963 energy(sigma->0) = -689.07562490 d Force = 0.2770585E-02[-0.969E-02, 0.152E-01] d Energy = 0.6216826E-02-0.345E-02 d Force =-0.1276967E+02[-0.128E+02,-0.128E+02] d Ewald =-0.7498150E+01-0.527E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.2025177E-02 (-0.1377342E+00) number of electron 559.9999965 magnetization augmentation part 35.1579111 magnetization free energy = -0.677013793449E+03 energy without entropy= -0.677013793449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2542058E-02 (-0.2986042E-02) number of electron 559.9999965 magnetization augmentation part 35.1527916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.677016335506E+03 energy without entropy= -0.677016335506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2523206E-03 (-0.5831134E-04) number of electron 559.9999965 magnetization augmentation part 35.1527916 magnetization free energy = -0.677016083186E+03 energy without entropy= -0.677016083186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5122 2 -35.5122 3 -35.2076 4 -35.2076 5 -35.0822 6 -35.0822 7 -35.0822 8 -35.0822 9 -39.2648 10 -39.8065 11 -39.1049 12 -39.1049 13 -38.9780 14 -38.9780 15 -38.9780 16 -38.9780 17 -95.0623 18 -95.0623 19 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0.000000 -0.018456 2.12412 -0.00000 5.78498 -0.004953 0.000000 -0.043618 16.62354 -0.00000 3.59011 0.004953 0.000000 0.043618 23.06268 6.40314 1.11073 -0.022354 0.021876 -0.001198 15.32463 6.40314 8.08864 0.022354 0.021876 0.001198 5.50480 1.80814 8.17650 0.022354 -0.021876 0.001198 13.24285 1.80814 1.19859 -0.022354 -0.021876 -0.001198 20.21218 3.81226 8.57965 -0.076273 -0.003812 -0.040900 18.17512 3.81226 0.61972 0.076273 -0.003812 0.040900 8.35530 4.39902 0.70758 0.076273 0.003812 0.040900 10.39236 4.39902 8.66751 -0.076273 0.003812 -0.040900 20.67706 4.37875 3.81135 -0.001762 0.066556 0.085179 17.71024 4.37875 5.38803 0.001762 0.066556 -0.085179 7.89042 3.83253 5.47589 0.001762 -0.066556 -0.085179 10.85723 3.83253 3.89920 -0.001762 -0.066556 0.085179 20.52516 5.16825 6.10154 -0.061641 0.007312 -0.020817 17.86215 5.16825 3.09783 0.061641 0.007312 0.020817 8.04232 3.04303 3.18569 0.061641 -0.007312 0.020817 10.70533 3.04303 6.18940 -0.061641 -0.007312 -0.020817 20.64229 6.78353 4.27052 -0.039378 -0.023249 -0.075533 17.74502 6.78353 4.92885 0.039378 -0.023249 0.075533 7.92519 1.42775 5.01671 0.039378 0.023249 0.075533 10.82246 1.42775 4.35838 -0.039378 0.023249 -0.075533 20.16345 1.41906 9.06296 -0.078006 -0.096905 -0.054919 18.22385 1.41906 0.13641 0.078006 -0.096905 0.054919 8.40403 6.79222 0.22427 0.078006 0.096905 0.054919 10.34363 6.79222 9.15082 -0.078006 0.096905 -0.054919 21.06006 3.05719 1.33150 -0.102493 -0.054405 0.055841 17.32725 3.05719 7.86787 0.102493 -0.054405 -0.055841 7.50742 5.15409 7.95573 0.102493 0.054405 -0.055841 11.24023 5.15409 1.41936 -0.102493 0.054405 0.055841 22.57096 5.49507 4.85402 0.071687 -0.021519 -0.047727 15.81634 5.49507 4.34535 -0.071687 -0.021519 0.047727 5.99652 2.71621 4.43321 -0.071687 0.021519 0.047727 12.75114 2.71621 4.94188 0.071687 0.021519 -0.047727 3.40062 2.71547 0.13771 0.191294 -0.061796 -0.008892 15.34704 2.71547 9.23738 -0.191294 -0.061796 0.008892 25.16686 5.49581 9.14952 -0.191294 0.061796 0.008892 13.22044 5.49581 0.04986 0.191294 0.061796 -0.008892 0.75186 -0.00000 2.17404 -0.059013 0.000000 -0.128643 17.99579 -0.00000 7.20105 0.059013 0.000000 0.128643 9.74748 -0.00000 6.72005 -0.025875 0.000000 0.044489 9.00018 -0.00000 2.65504 0.025875 0.000000 -0.044489 3.57569 2.86842 6.17133 -0.019761 -0.083987 -0.036013 15.17197 2.86842 3.20376 0.019761 -0.083987 0.036013 24.99179 5.34286 3.11590 0.019761 0.083987 0.036013 13.39551 5.34286 6.08348 -0.019761 0.083987 -0.036013 20.03953 5.89917 1.46846 0.035538 0.093759 -0.036696 18.34778 5.89917 7.73092 -0.035538 0.093759 0.036696 8.52795 2.31211 7.81877 -0.035538 -0.093759 0.036696 10.21970 2.31211 1.55632 0.035538 -0.093759 -0.036696 19.43468 2.21609 6.23563 0.016413 0.004387 -0.068122 18.95262 2.21609 2.96375 -0.016413 0.004387 0.068122 9.13280 5.99519 3.05160 -0.016413 -0.004387 0.068122 9.61486 5.99519 6.32349 0.016413 -0.004387 -0.068122 3.55235 3.03515 3.23194 0.075696 0.069470 0.061970 15.19530 3.03515 6.14315 -0.075696 0.069470 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-0.050800 -0.042131 0.011041 12.83371 6.11448 5.83515 0.050800 -0.042131 -0.011041 21.00234 5.96595 1.23756 0.010660 -0.046705 0.001409 17.38496 5.96595 7.96181 -0.010660 -0.046705 -0.001409 7.56514 2.24533 8.04967 -0.010660 0.046705 -0.001409 11.18251 2.24533 1.32542 0.010660 0.046705 0.001409 19.93840 6.44859 2.27456 0.057881 -0.041310 0.025600 18.44890 6.44859 6.92482 -0.057881 -0.041310 -0.025600 8.62908 1.76269 7.01268 -0.057881 0.041310 -0.025600 10.11857 1.76269 2.36241 0.057881 0.041310 0.025600 20.26366 1.82891 5.88566 -0.009547 0.023626 0.000521 18.12364 1.82891 3.31372 0.009547 0.023626 -0.000521 8.30382 6.38237 3.40157 0.009547 -0.023626 -0.000521 10.44384 6.38237 5.97352 -0.009547 -0.023626 0.000521 19.15094 1.61603 6.95576 0.019081 -0.031627 -0.010918 19.23636 1.61603 2.24362 -0.019081 -0.031627 0.010918 9.41654 6.59525 2.33148 -0.019081 0.031627 0.010918 9.33112 6.59525 7.04361 0.019081 0.031627 -0.010918 3.68645 2.06248 3.14998 0.000532 -0.048875 -0.011388 15.06121 2.06248 6.22511 -0.000532 -0.048875 0.011388 24.88103 6.14880 6.13725 -0.000532 0.048875 0.011388 13.50627 6.14880 3.06213 0.000532 0.048875 -0.011388 22.36131 3.21680 2.55125 -0.060374 0.028731 -0.039212 16.02599 3.21680 6.64813 0.060374 0.028731 0.039212 6.20617 4.99448 6.73598 0.060374 -0.028731 0.039212 12.54149 4.99448 2.63910 -0.060374 -0.028731 -0.039212 12.98745 -0.00000 7.59603 -0.032370 0.000000 0.017942 5.76021 -0.00000 1.77906 0.032370 0.000000 -0.017942 12.05303 -0.00000 8.90030 -0.009525 0.000000 -0.042377 6.69462 -0.00000 0.47479 0.009525 0.000000 0.042377 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0757668060 eV energy without entropy= -689.0757668060 energy(sigma->0) = -689.07576681 d Force = 0.1315865E-02[-0.689E-03, 0.332E-02] d Energy = 0.1419097E-03 0.117E-02 d Force = 0.4369334E+01[ 0.437E+01, 0.437E+01] d Ewald = 0.2564652E+01 0.180E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1399120E-02 (-0.5278369E+00) number of electron 559.9999965 magnetization augmentation part 35.1366165 magnetization free energy = -0.677014936386E+03 energy without entropy= -0.677014936386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.9940276E-02 (-0.1167173E-01) number of electron 559.9999965 magnetization augmentation part 35.1417329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 0.9472 free energy = -0.677024876662E+03 energy without entropy= -0.677024876662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.8407737E-03 (-0.2337955E-03) number of electron 559.9999965 magnetization augmentation part 35.1417329 magnetization free energy = -0.677024035889E+03 energy without entropy= -0.677024035889E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5089 2 -35.5089 3 -35.2008 4 -35.2008 5 -35.0790 6 -35.0790 7 -35.0790 8 -35.0790 9 -39.2576 10 -39.7928 11 -39.1006 12 -39.1006 13 -38.9796 14 -38.9796 15 -38.9796 16 -38.9796 17 -95.0604 18 -95.0604 19 -95.0604 20 -95.0604 21 -94.8698 22 -94.8698 23 -94.8698 24 -94.8698 25 -93.9506 26 -93.9506 27 -93.5838 28 -93.5838 29 -93.3119 30 -93.3119 31 -93.3119 32 -93.3119 33 -74.4211 34 -74.4211 35 -74.4211 36 -74.4211 37 -74.5376 38 -74.5376 39 -74.5376 40 -74.5376 41 -74.5665 42 -74.5665 43 -74.5665 44 -74.5665 45 -74.7009 46 -74.7009 47 -74.7009 48 -74.7009 49 -74.6055 50 -74.6055 51 -74.6055 52 -74.6055 53 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alpha+bet : -7.6566 Fermi energy: -0.2390431744 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 -27.9332 2.00000 4 -27.9331 2.00000 5 -27.8081 2.00000 6 -27.8081 2.00000 7 -27.8017 2.00000 8 -27.8016 2.00000 9 -23.4883 2.00000 10 -23.4794 2.00000 11 -23.4214 2.00000 12 -23.4189 2.00000 13 -23.2992 2.00000 14 -23.2924 2.00000 15 -23.2400 2.00000 16 -23.2346 2.00000 17 -20.5174 2.00000 18 -20.5071 2.00000 19 -20.2962 2.00000 20 -20.2782 2.00000 21 -19.9852 2.00000 22 -19.9702 2.00000 23 -19.9650 2.00000 24 -19.9599 2.00000 25 -19.9040 2.00000 26 -19.8993 2.00000 27 -19.8724 2.00000 28 -19.8705 2.00000 29 -19.7862 2.00000 30 -19.7854 2.00000 31 -19.7676 2.00000 32 -19.7668 2.00000 33 -19.7348 2.00000 34 -19.7326 2.00000 35 -19.6874 2.00000 36 -19.6768 2.00000 37 -19.5561 2.00000 38 -19.5547 2.00000 39 -19.3404 2.00000 40 -19.3092 2.00000 41 -19.2738 2.00000 42 -19.2703 2.00000 43 -19.2276 2.00000 44 -19.2224 2.00000 45 -19.2162 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-0.075993 0.002214 15.17716 2.86625 3.20242 -0.014649 -0.075993 -0.002214 25.00135 5.34081 3.11284 -0.014649 0.075993 -0.002214 13.40133 5.34081 6.07904 0.014649 0.075993 0.002214 20.05205 5.89791 1.46876 0.037882 0.075841 -0.071578 18.35063 5.89791 7.72311 -0.037882 0.075841 0.071578 8.52644 2.30915 7.81270 -0.037882 -0.075841 0.071578 10.22786 2.30915 1.55835 0.037882 -0.075841 -0.071578 19.44537 2.21369 6.23071 -0.012443 -0.038408 -0.007875 18.95731 2.21369 2.96116 0.012443 -0.038408 0.007875 9.13312 5.99337 3.05075 0.012443 0.038408 0.007875 9.62118 5.99337 6.32029 -0.012443 0.038408 -0.007875 3.55444 3.03437 3.23123 -0.008861 0.060838 0.002883 15.19986 3.03437 6.13981 0.008861 0.060838 -0.002883 25.02405 5.17269 6.05023 0.008861 -0.060838 -0.002883 13.37863 5.17269 3.14165 -0.008861 -0.060838 0.002883 12.05501 -0.00000 7.91776 -0.028104 0.000000 0.001740 6.69930 -0.00000 1.45329 0.028104 0.000000 -0.001740 1.74910 -0.00000 2.12178 -0.062201 0.000000 -0.022633 17.00520 -0.00000 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19.95870 6.44430 2.27694 0.055108 -0.019591 0.059311 18.44398 6.44430 6.91494 -0.055108 -0.019591 -0.059311 8.61979 1.76277 7.00452 -0.055108 0.019591 -0.059311 10.13451 1.76277 2.36652 0.055108 0.019591 0.059311 20.27287 1.82922 5.87378 -0.020100 0.020481 0.014095 18.12981 1.82922 3.31810 0.020100 0.020481 -0.014095 8.30562 6.37785 3.40768 0.020100 -0.020481 -0.014095 10.44868 6.37785 5.96336 -0.020100 -0.020481 0.014095 19.16728 1.61170 6.95406 0.049340 0.020449 -0.077618 19.23540 1.61170 2.23782 -0.049340 0.020449 0.077618 9.41121 6.59537 2.32740 -0.049340 -0.020449 0.077618 9.34309 6.59537 7.04364 0.049340 -0.020449 -0.077618 3.68717 2.06116 3.14848 0.002384 -0.031463 -0.007140 15.06713 2.06116 6.22257 -0.002384 -0.031463 0.007140 24.89132 6.14591 6.13298 -0.002384 0.031463 0.007140 13.51136 6.14591 3.05889 0.002384 0.031463 -0.007140 22.37000 3.21605 2.54608 0.015578 0.013953 0.008990 16.03268 3.21605 6.64580 -0.015578 0.013953 -0.008990 6.20849 4.99101 6.73538 -0.015578 -0.013953 -0.008990 12.54581 4.99101 2.63566 0.015578 -0.013953 0.008990 12.99393 -0.00000 7.59551 0.006985 0.000000 0.013669 5.76037 -0.00000 1.77553 -0.006985 0.000000 -0.013669 12.05773 -0.00000 8.89840 -0.002688 0.000000 -0.006619 6.69657 -0.00000 0.47265 0.002688 0.000000 0.006619 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0907032781 eV energy without entropy= -689.0907032781 energy(sigma->0) = -689.09070328 d Force = 0.1360043E-01[ 0.965E-02, 0.175E-01] d Energy = 0.1493647E-01-0.134E-02 d Force = 0.1325548E+01[ 0.135E+01, 0.130E+01] d Ewald = 0.3624546E+01-0.230E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014936 1 .order -0.014806 -0.018356 -0.011257 (g-gl).g = 0.464E-01 g.g = 0.485E-01 gl.gl = 0.503E-01 g(Force) = 0.472E-01 g(Stress)= 0.138E-02 ortho = 0.507E-02 gamma = 0.92063 trial = 0.34496 opt step = 0.89193 (harmonic = 0.89193) maximal distance =0.03353150 next E = -689.099498 (d E = -0.02373) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2466148E-01 (-0.1301319E+01) number of electron 559.9999965 magnetization augmentation part 35.1229364 magnetization free energy = -0.677000215187E+03 energy without entropy= -0.677000215187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2285654E-01 (-0.2746636E-01) number of electron 559.9999964 magnetization augmentation part 35.1305958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.677023071727E+03 energy without entropy= -0.677023071727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1871755E-02 (-0.6051787E-03) number of electron 559.9999964 magnetization augmentation part 35.1321396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 1.0689 1.8795 free energy = -0.677021199972E+03 energy without entropy= -0.677021199972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4666153E-03 (-0.3561253E-03) number of electron 559.9999964 magnetization augmentation part 35.1321396 magnetization free energy = -0.677020733357E+03 energy without entropy= -0.677020733357E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5136 2 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2.00000 266 -0.9428 2.00000 267 -0.9284 2.00000 268 -0.9270 2.00000 269 -0.9064 2.00000 270 -0.8953 2.00000 271 -0.8762 2.00000 272 -0.8601 2.00000 273 -0.8379 2.00000 274 -0.8375 2.00000 275 -0.7353 2.00000 276 -0.7134 2.00000 277 -0.7115 2.00000 278 -0.7071 2.00000 279 -0.6041 2.00000 280 -0.5826 2.00000 281 4.3298 0.00000 282 5.3256 0.00000 283 5.5950 0.00000 284 6.0011 0.00000 285 6.1589 0.00000 286 6.2525 0.00000 287 6.2657 0.00000 288 6.4145 0.00000 289 6.4255 0.00000 290 6.4680 0.00000 291 6.7883 0.00000 292 6.8122 0.00000 293 6.8617 0.00000 294 6.9495 0.00000 295 7.0530 0.00000 296 7.0878 0.00000 297 7.1445 0.00000 298 7.2098 0.00000 299 7.2868 0.00000 300 7.3626 0.00000 301 7.4709 0.00000 302 7.4845 0.00000 303 7.4905 0.00000 304 7.5461 0.00000 305 7.5686 0.00000 306 7.5989 0.00000 307 7.6113 0.00000 308 7.6635 0.00000 309 7.7382 0.00000 310 7.7570 0.00000 311 7.7922 0.00000 312 7.8151 0.00000 313 7.8455 0.00000 314 7.8605 0.00000 315 7.9607 0.00000 316 7.9774 0.00000 317 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0985583027 eV energy without entropy= -689.0985583027 energy(sigma->0) = -689.09855830 d Force = 0.4776536E-02[-0.575E-02, 0.153E-01] d Energy = 0.7855025E-02-0.308E-02 d Force = 0.2213404E+01[ 0.228E+01, 0.214E+01] d Ewald = 0.5869014E+01-0.366E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.8530349E-03 (-0.6495510E-01) number of electron 559.9999965 magnetization augmentation part 35.1360406 magnetization free energy = -0.677022053007E+03 energy without entropy= -0.677022053007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1183999E-02 (-0.1390092E-02) number of electron 559.9999965 magnetization augmentation part 35.1344309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 0.8834 free energy = -0.677023237005E+03 energy without entropy= -0.677023237005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1160930E-03 (-0.2313179E-04) number of electron 559.9999965 magnetization augmentation part 35.1344309 magnetization free energy = -0.677023120912E+03 energy without entropy= -0.677023120912E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5152 2 -35.5152 3 -35.2000 4 -35.2000 5 -35.0842 6 -35.0842 7 -35.0842 8 -35.0842 9 -39.2364 10 -39.7661 11 -39.0957 12 -39.0957 13 -38.9907 14 -38.9907 15 -38.9907 16 -38.9907 17 -95.0688 18 -95.0688 19 -95.0688 20 -95.0688 21 -94.8817 22 -94.8817 23 -94.8817 24 -94.8817 25 -93.9459 26 -93.9459 27 -93.5725 28 -93.5725 29 -93.3146 30 -93.3146 31 -93.3146 32 -93.3146 33 -74.4458 34 -74.4458 35 -74.4458 36 -74.4458 37 -74.5422 38 -74.5422 39 -74.5422 40 -74.5422 41 -74.5658 42 -74.5658 43 -74.5658 44 -74.5658 45 -74.6977 46 -74.6977 47 -74.6977 48 -74.6977 49 -74.5976 50 -74.5976 51 -74.5976 52 -74.5976 53 -74.5449 54 -74.5449 55 -74.5449 56 -74.5449 57 -74.6468 58 -74.6468 59 -74.6468 60 -74.6468 61 -74.1856 62 -74.1856 63 -74.1856 64 -74.1856 65 -75.7703 66 -75.7703 67 -75.3584 68 -75.3584 69 -75.2612 70 -75.2612 71 -75.2612 72 -75.2612 73 -74.9113 74 -74.9113 75 -74.9113 76 -74.9113 77 -75.2408 78 -75.2408 79 -75.2408 80 -75.2408 81 -75.1040 82 -75.1040 83 -75.1040 84 -75.1040 85 -75.1969 86 -75.1969 87 -38.9765 88 -38.9765 89 -39.5444 90 -39.5444 91 -38.2830 92 -38.2830 93 -39.5505 94 -39.5505 95 -38.3446 96 -38.3445 97 -38.3446 98 -38.3445 99 -38.9122 100 -38.9122 101 -38.9122 102 -38.9122 103 -38.2259 104 -38.2258 105 -38.2259 106 -38.2258 107 -38.7490 108 -38.7490 109 -38.7490 110 -38.7490 111 -38.8919 112 -38.8919 113 -38.8919 114 -38.8919 115 -38.9058 116 -38.9058 117 -38.9058 118 -38.9058 119 -38.6937 120 -38.6937 121 -38.6937 122 -38.6937 123 -38.3105 124 -38.3104 125 -38.3105 126 -38.3104 127 -38.6814 128 -38.6814 129 -38.8855 130 -38.8855 E-fermi : -0.2424 XC(G=0): -8.4986 alpha+bet : -7.6580 Fermi energy: -0.2423614294 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2313 2.00000 2 -28.2313 2.00000 3 -27.9320 2.00000 4 -27.9320 2.00000 5 -27.8129 2.00000 6 -27.8129 2.00000 7 -27.8065 2.00000 8 -27.8065 2.00000 9 -23.4874 2.00000 10 -23.4785 2.00000 11 -23.4206 2.00000 12 -23.4182 2.00000 13 -23.3012 2.00000 14 -23.2945 2.00000 15 -23.2417 2.00000 16 -23.2363 2.00000 17 -20.4566 2.00000 18 -20.4458 2.00000 19 -20.2863 2.00000 20 -20.2679 2.00000 21 -19.9633 2.00000 22 -19.9600 2.00000 23 -19.9553 2.00000 24 -19.9394 2.00000 25 -19.8848 2.00000 26 -19.8748 2.00000 27 -19.8724 2.00000 28 -19.8582 2.00000 29 -19.7720 2.00000 30 -19.7718 2.00000 31 -19.7634 2.00000 32 -19.7620 2.00000 33 -19.7250 2.00000 34 -19.7238 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0.00000 285 6.1572 0.00000 286 6.2542 0.00000 287 6.2651 0.00000 288 6.4122 0.00000 289 6.4253 0.00000 290 6.4692 0.00000 291 6.7889 0.00000 292 6.8117 0.00000 293 6.8614 0.00000 294 6.9495 0.00000 295 7.0523 0.00000 296 7.0884 0.00000 297 7.1451 0.00000 298 7.2096 0.00000 299 7.2880 0.00000 300 7.3639 0.00000 301 7.4725 0.00000 302 7.4842 0.00000 303 7.4890 0.00000 304 7.5466 0.00000 305 7.5714 0.00000 306 7.6012 0.00000 307 7.6117 0.00000 308 7.6653 0.00000 309 7.7392 0.00000 310 7.7579 0.00000 311 7.7944 0.00000 312 7.8164 0.00000 313 7.8478 0.00000 314 7.8583 0.00000 315 7.9621 0.00000 316 7.9769 0.00000 317 7.9849 0.00000 318 7.9852 0.00000 319 8.0029 0.00000 320 8.0345 0.00000 321 8.0372 0.00000 322 8.0372 0.00000 323 8.1404 0.00000 324 8.1813 0.00000 325 8.2170 0.00000 326 8.2437 0.00000 327 8.2556 0.00000 328 8.2723 0.00000 329 8.2774 0.00000 330 8.4051 0.00000 331 8.4763 0.00000 332 8.4883 0.00000 333 8.5087 0.00000 334 8.5144 0.00000 335 8.5730 0.00000 336 8.5768 0.00000 337 8.5884 0.00000 338 8.6030 0.00000 339 8.6177 0.00000 340 8.6663 0.00000 341 8.7064 0.00000 342 8.7271 0.00000 343 8.7304 0.00000 344 8.8147 0.00000 345 8.8559 0.00000 346 8.8610 0.00000 347 8.8616 0.00000 348 8.8659 0.00000 349 8.9033 0.00000 350 8.9099 0.00000 351 8.9560 0.00000 352 9.0114 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2313 2.00000 2 -28.2313 2.00000 3 -27.9320 2.00000 4 -27.9320 2.00000 5 -27.8129 2.00000 6 -27.8129 2.00000 7 -27.8065 2.00000 8 -27.8065 2.00000 9 -23.4866 2.00000 10 -23.4794 2.00000 11 -23.4215 2.00000 12 -23.4172 2.00000 13 -23.3017 2.00000 14 -23.2940 2.00000 15 -23.2412 2.00000 16 -23.2368 2.00000 17 -20.4566 2.00000 18 -20.4458 2.00000 19 -20.2862 2.00000 20 -20.2680 2.00000 21 -19.9645 2.00000 22 -19.9617 2.00000 23 -19.9512 2.00000 24 -19.9402 2.00000 25 -19.8839 2.00000 26 -19.8806 2.00000 27 -19.8652 2.00000 28 -19.8604 2.00000 29 -19.7745 2.00000 30 -19.7739 2.00000 31 -19.7654 2.00000 32 -19.7597 2.00000 33 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2.53971 0.112357 -0.005786 0.069582 16.04092 3.21513 6.64293 -0.112357 -0.005786 -0.069582 6.21135 4.98674 6.73465 -0.112357 0.005786 -0.069582 12.55113 4.98674 2.63142 0.112357 0.005786 0.069582 13.00191 -0.00000 7.59487 0.053321 -0.000000 0.010930 5.76058 -0.00000 1.77119 -0.053321 0.000000 -0.010930 12.06351 -0.00000 8.89606 0.007422 0.000000 0.036196 6.69897 -0.00000 0.47001 -0.007422 0.000000 -0.036196 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0984474140 eV energy without entropy= -689.0984474140 energy(sigma->0) = -689.09844741 d Force = 0.3860214E-03[-0.513E-03, 0.128E-02] d Energy =-0.1108887E-03 0.497E-03 d Force =-0.5079921E+00[-0.505E+00,-0.511E+00] d Ewald =-0.1324007E+01 0.816E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1918059E-02 (-0.3829763E+00) number of electron 559.9999963 magnetization augmentation part 35.1236839 magnetization free energy = -0.677021318946E+03 energy without entropy= -0.677021318946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7119043E-02 (-0.8313043E-02) number of electron 559.9999963 magnetization augmentation part 35.1312028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9053 0.9053 free energy = -0.677028437989E+03 energy without entropy= -0.677028437989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.5889983E-03 (-0.1414377E-03) number of electron 559.9999963 magnetization augmentation part 35.1312028 magnetization free energy = -0.677027848991E+03 energy without entropy= -0.677027848991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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0.00000 0.00000 0.00000 0.00000 vdW -13.33372 -13.97750 -13.88986 -0.00000 0.00000 0.48857 ------------------------------------------------------------------------------------- Total -0.63662 -2.50764 -0.31906 0.00000 0.00000 0.27635 in kB -0.66316 -2.61219 -0.33236 0.00000 0.00000 0.28787 external pressure = -1.20 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1538.05 direct lattice vectors reciprocal lattice vectors 19.664893391 0.000000000 -0.185641052 0.050897227 -0.060991160 0.004786305 9.832446695 8.197909364 -0.092820526 0.000000000 0.121982320 0.000000000 -0.897981258 0.000000000 9.549068673 0.000989480 0.000000000 0.104815304 length of vectors 19.665769618 12.802005374 9.591198197 0.079582397 0.121982320 0.104819974 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.27721 -0.00000 3.89843 0.004428 -0.000000 -0.007998 5.48971 -0.00000 5.46500 -0.004428 -0.000000 0.007998 2.93154 -0.00000 8.84946 0.000162 -0.000000 -0.015059 15.83538 -0.00000 0.51397 -0.000162 -0.000000 0.015059 22.73003 5.04522 7.84076 -0.006060 -0.009990 0.005349 15.70178 5.04522 1.33703 0.006060 -0.009990 -0.005349 5.86933 3.15269 1.42985 0.006060 0.009990 -0.005349 12.89758 3.15269 7.93358 -0.006060 0.009990 0.005349 9.38346 -0.00000 4.68171 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.46723 4.09895 4.72812 0.000000 -0.000000 -0.000000 14.29968 4.09895 4.63530 0.000000 -0.000000 -0.000000 19.44312 4.07538 2.19577 -0.001287 -0.042413 0.003794 18.98868 4.07538 6.98202 0.001287 -0.042413 -0.003794 9.15624 4.12253 7.07484 0.001287 0.042413 -0.003794 9.61067 4.12253 2.28859 -0.001287 0.042413 0.003794 21.10659 5.42236 4.73931 -0.055459 0.050696 0.041767 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-0.042651 -0.009993 20.69824 4.36234 3.80377 0.014641 0.007469 0.025281 17.73356 4.36234 5.37402 -0.014641 0.007469 -0.025281 7.90111 3.83557 5.46684 -0.014641 -0.007469 -0.025281 10.86580 3.83557 3.89659 0.014641 -0.007469 0.025281 20.54222 5.16101 6.08631 0.044984 0.046856 -0.042986 17.88959 5.16101 3.09148 -0.044984 0.046856 0.042986 8.05714 3.03690 3.18430 -0.044984 -0.046856 0.042986 10.70977 3.03690 6.17913 0.044984 -0.046856 -0.042986 20.66174 6.76764 4.24464 0.030211 -0.079679 -0.016437 17.77006 6.76764 4.93315 -0.030211 -0.079679 0.016437 7.93762 1.43027 5.02597 -0.030211 0.079679 0.016437 10.82929 1.43027 4.33746 0.030211 0.079679 -0.016437 20.18250 1.41783 9.04436 -0.035261 0.006814 -0.025053 18.24930 1.41783 0.13343 0.035261 0.006814 0.025053 8.41686 6.78008 0.22625 0.035261 -0.006814 0.025053 10.35005 6.78008 9.13718 -0.035261 -0.006814 -0.025053 21.08331 3.04494 1.32461 -0.055447 -0.002627 0.014682 17.34849 3.04494 7.85318 0.055447 -0.002627 -0.014682 7.51605 5.15296 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5.85055 -0.043239 0.016697 0.033338 18.14166 1.82987 3.32724 0.043239 0.016697 -0.033338 8.30921 6.36804 3.42006 0.043239 -0.016697 -0.033338 10.45770 6.36804 5.94337 -0.043239 -0.016697 0.033338 19.20023 1.60358 6.94971 0.081412 0.051555 -0.125309 19.23158 1.60358 2.22808 -0.081412 0.051555 0.125309 9.39913 6.59433 2.32090 -0.081412 -0.051555 0.125309 9.36778 6.59433 7.04253 0.081412 -0.051555 -0.125309 3.68854 2.05816 3.14553 -0.000245 0.022690 0.001270 15.07837 2.05816 6.21789 0.000245 0.022690 -0.001270 24.91081 6.13974 6.12507 0.000245 -0.022690 -0.001270 13.52099 6.13974 3.05271 -0.000245 -0.022690 0.001270 22.38734 3.21424 2.53685 0.090907 0.000215 0.060873 16.04447 3.21424 6.64094 -0.090907 0.000215 -0.060873 6.21202 4.98366 6.73376 -0.090907 -0.000215 -0.060873 12.55489 4.98366 2.62967 0.090907 -0.000215 0.060873 13.00696 -0.00000 7.59495 0.048132 -0.000000 0.013910 5.75995 -0.00000 1.76848 -0.048132 -0.000000 -0.013910 12.06683 -0.00000 8.89525 0.007548 -0.000000 0.033112 6.70008 -0.00000 0.46818 -0.007548 -0.000000 -0.033112 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1111121875 eV energy without entropy= -689.1111121875 energy(sigma->0) = -689.11111219 d Force = 0.1216440E-01[ 0.104E-01, 0.139E-01] d Energy = 0.1266477E-01-0.500E-03 d Force = 0.8921461E+00[ 0.917E+00, 0.867E+00] d Ewald = 0.3591137E+01-0.270E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012665 1 .order -0.012758 -0.014142 -0.011373 (g-gl).g = 0.722E-01 g.g = 0.706E-01 gl.gl = 0.485E-01 g(Force) = 0.697E-01 g(Stress)= 0.866E-03 ortho = 0.438E-02 gamma = 1.48662 trial = 0.18340 opt step = 0.73361 (harmonic = 0.93675) maximal distance =0.04061985 next E = -689.134564 (d E = -0.03612) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6250548E-01 (-0.3393728E+01) number of electron 559.9999960 magnetization augmentation part 35.1032249 magnetization free energy = -0.676965932513E+03 energy without entropy= -0.676965932513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6001181E-01 (-0.7137773E-01) number of electron 559.9999960 magnetization augmentation part 35.1279405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.677025944323E+03 energy without entropy= -0.677025944323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4726608E-02 (-0.1376282E-02) number of electron 559.9999960 magnetization augmentation part 35.1302024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 1.0338 2.0451 free energy = -0.677021217716E+03 energy without entropy= -0.677021217716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1443837E-02 (-0.1015655E-02) number of electron 559.9999960 magnetization augmentation part 35.1262199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 2.2809 0.9694 0.9694 free energy = -0.677019773879E+03 energy without entropy= -0.677019773879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5632272E-04 (-0.1671652E-03) number of electron 559.9999960 magnetization augmentation part 35.1262199 magnetization free energy = -0.677019830201E+03 energy without entropy= -0.677019830201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5160 2 -35.5160 3 -35.2012 4 -35.2012 5 -35.0884 6 -35.0884 7 -35.0884 8 -35.0884 9 -39.2403 10 -39.7255 11 -39.0679 12 -39.0679 13 -38.9939 14 -38.9939 15 -38.9939 16 -38.9939 17 -95.0718 18 -95.0718 19 -95.0718 20 -95.0718 21 -94.8999 22 -94.8999 23 -94.8999 24 -94.8999 25 -93.9392 26 -93.9392 27 -93.5557 28 -93.5557 29 -93.3041 30 -93.3041 31 -93.3041 32 -93.3041 33 -74.4486 34 -74.4486 35 -74.4486 36 -74.4486 37 -74.5071 38 -74.5071 39 -74.5071 40 -74.5071 41 -74.6010 42 -74.6010 43 -74.6010 44 -74.6010 45 -74.7296 46 -74.7296 47 -74.7296 48 -74.7296 49 -74.5886 50 -74.5886 51 -74.5886 52 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----------------------------------------------------------------------------------------------- -.147E-09 -.100E-09 0.552E-10 0.240E-12 -.207E-12 0.512E-12 -.178E-13 -.160E-13 -.213E-13 -.494E-11 0.217E-10 0.159E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27795 -0.00000 3.89102 0.021985 -0.000000 -0.011159 5.50224 -0.00000 5.46449 -0.021985 -0.000000 0.011159 2.92427 -0.00000 8.83817 0.006590 -0.000000 -0.018507 15.85592 -0.00000 0.51735 -0.006590 -0.000000 0.018507 22.74612 5.03648 7.82953 -0.003519 -0.004835 0.001823 15.71626 5.03648 1.33371 0.003519 -0.004835 -0.001823 5.87517 3.14954 1.42985 0.003519 0.004835 -0.001823 12.90502 3.14954 7.92567 -0.003519 0.004835 0.001823 9.39009 -0.00000 4.67776 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.46955 4.09301 4.72582 0.000000 -0.000000 -0.000000 14.31064 4.09301 4.62969 0.000000 -0.000000 -0.000000 19.45870 4.06931 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-0.031120 -0.017854 -0.038676 12.56617 4.97444 2.62440 0.031120 -0.017854 0.038676 13.02212 -0.00000 7.59518 0.027670 -0.000000 0.026254 5.75807 -0.00000 1.76033 -0.027670 -0.000000 -0.026254 12.07680 -0.00000 8.89282 0.009205 -0.000000 0.023958 6.70339 -0.00000 0.46269 -0.009205 -0.000000 -0.023958 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1271320263 eV energy without entropy= -689.1271320263 energy(sigma->0) = -689.12713203 d Force = 0.1459755E-01[-0.199E-02, 0.312E-01] d Energy = 0.1601984E-01-0.142E-02 d Force = 0.2963343E+01[ 0.318E+01, 0.274E+01] d Ewald = 0.1109563E+02-0.813E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1018419E-01 (-0.6461990E+00) number of electron 559.9999968 magnetization augmentation part 35.1138026 magnetization free energy = -0.677009589690E+03 energy without entropy= -0.677009589690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1148477E-01 (-0.1372163E-01) number of electron 559.9999968 magnetization augmentation part 35.1300017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9954 0.9954 free energy = -0.677021074458E+03 energy without entropy= -0.677021074458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9327388E-03 (-0.2830208E-03) number of electron 559.9999968 magnetization augmentation part 35.1300017 magnetization free energy = -0.677020141719E+03 energy without entropy= -0.677020141719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5093 2 -35.5093 3 -35.1966 4 -35.1966 5 -35.0817 6 -35.0817 7 -35.0817 8 -35.0817 9 -39.2337 10 -39.7212 11 -39.0642 12 -39.0641 13 -38.9909 14 -38.9909 15 -38.9909 16 -38.9909 17 -95.0670 18 -95.0670 19 -95.0670 20 -95.0670 21 -94.8920 22 -94.8920 23 -94.8920 24 -94.8920 25 -93.9299 26 -93.9299 27 -93.5527 28 -93.5527 29 -93.3009 30 -93.3009 31 -93.3009 32 -93.3009 33 -74.4399 34 -74.4399 35 -74.4399 36 -74.4399 37 -74.5097 38 -74.5097 39 -74.5097 40 -74.5097 41 -74.5918 42 -74.5919 43 -74.5918 44 -74.5919 45 -74.7272 46 -74.7272 47 -74.7272 48 -74.7272 49 -74.5949 50 -74.5949 51 -74.5949 52 -74.5949 53 -74.5455 54 -74.5455 55 -74.5455 56 -74.5455 57 -74.6442 58 -74.6442 59 -74.6442 60 -74.6442 61 -74.2167 62 -74.2167 63 -74.2167 64 -74.2167 65 -75.6902 66 -75.6902 67 -75.2913 68 -75.2913 69 -75.2536 70 -75.2536 71 -75.2536 72 -75.2536 73 -74.8842 74 -74.8842 75 -74.8842 76 -74.8842 77 -75.2343 78 -75.2343 79 -75.2343 80 -75.2343 81 -75.0925 82 -75.0925 83 -75.0925 84 -75.0925 85 -75.1443 86 -75.1443 87 -38.9945 88 -38.9945 89 -39.4881 90 -39.4881 91 -38.2866 92 -38.2866 93 -39.3900 94 -39.3900 95 -38.3613 96 -38.3613 97 -38.3613 98 -38.3613 99 -38.9043 100 -38.9042 101 -38.9043 102 -38.9042 103 -38.2283 104 -38.2283 105 -38.2283 106 -38.2283 107 -38.6776 108 -38.6777 109 -38.6776 110 -38.6777 111 -38.8862 112 -38.8861 113 -38.8862 114 -38.8861 115 -38.9623 116 -38.9624 117 -38.9623 118 -38.9624 119 -38.6566 120 -38.6567 121 -38.6566 122 -38.6567 123 -38.3384 124 -38.3384 125 -38.3384 126 -38.3384 127 -38.6123 128 -38.6123 129 -38.8235 130 -38.8235 E-fermi : -0.3423 XC(G=0): -8.5061 alpha+bet : -7.6702 Fermi energy: -0.3422664254 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2263 2.00000 2 -28.2263 2.00000 3 -27.9292 2.00000 4 -27.9291 2.00000 5 -27.8107 2.00000 6 -27.8106 2.00000 7 -27.8043 2.00000 8 -27.8043 2.00000 9 -23.5100 2.00000 10 -23.5012 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0.000 0.002 0.003 -0.000 0.000 -0.000 0.000 -0.009 0.004 0.000 0.008 -0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2901969 Edisp (eV): -12.12089 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1124.18443 1124.18443 1124.18443 Ewald -5045.06685 -7965.32751 -7511.00051 -0.00000 0.00000 376.56436 Hartree 6047.83797 4058.91987 4316.98162 -0.00003 -0.00004 339.57212 E(xc) -2507.66823 -2513.00481 -2511.01465 0.00016 0.00002 0.65786 Local -9231.11922 -4521.29748 -5125.48182 0.00211 0.00006 -734.48296 n-local -683.61650 -691.76421 -689.53984 0.00181 -0.00382 -2.36100 augment 155.99730 168.13455 160.35508 -0.00124 -0.00010 2.09654 Kinetic 10152.19186 10352.10470 10249.66481 0.06772 0.00157 18.29215 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.38007 -14.06031 -13.91679 -0.00000 0.00000 0.48706 ------------------------------------------------------------------------------------- Total -0.63930 -2.11077 0.23233 0.00000 0.00000 0.82613 in kB -0.66685 -2.20173 0.24234 0.00000 0.00000 0.86173 external pressure = -0.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1535.99 direct lattice vectors reciprocal lattice vectors 19.687386650 0.000000000 -0.193834456 0.050841289 -0.061127660 0.004808783 9.843693325 8.179603087 -0.096917228 0.000000000 0.122255321 0.000000000 -0.903005832 0.000000000 9.547109457 0.001032228 0.000000000 0.104841378 length of vectors 19.688340837 12.798968626 9.589719418 0.079652696 0.122255321 0.104846459 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.40666 4.43183 -0.025958 -0.059295 0.079685 7.50150 2.77294 4.52875 -0.025958 0.059295 0.079685 11.28289 2.77294 4.82453 0.025958 0.059295 -0.079685 16.85167 2.75332 9.21961 0.075306 -0.039393 0.046811 21.62009 2.75332 -0.06017 -0.075306 -0.039393 -0.046811 11.77640 5.42629 0.03675 -0.075306 0.039393 -0.046811 7.00798 5.42629 9.31653 0.075306 0.039393 0.046811 3.91573 -0.00000 2.55173 -0.009898 -0.000000 -0.001773 14.86865 -0.00000 6.80155 0.009898 0.000000 0.001773 2.12610 -0.00000 5.73301 0.025489 0.000000 -0.015223 16.65828 -0.00000 3.62027 -0.025489 0.000000 0.015223 23.13211 6.37614 1.07757 -0.022868 0.013618 0.009192 15.33966 6.37614 8.08187 0.022868 0.013618 -0.009192 5.49596 1.80346 8.17878 0.022868 -0.013618 -0.009192 13.28842 1.80346 1.17449 -0.022868 -0.013618 0.009192 20.23568 3.81185 8.56567 0.080900 -0.043286 0.116669 18.23608 3.81185 0.59377 -0.080900 -0.043286 -0.116669 8.39239 4.36776 0.69069 -0.080900 0.043286 -0.116669 10.39199 4.36776 8.66258 0.080900 0.043286 0.116669 20.71695 4.34213 3.79935 0.007875 -0.056043 -0.036026 17.75482 4.34213 5.36009 -0.007875 -0.056043 0.036026 7.91113 3.83747 5.45701 -0.007875 0.056043 0.036026 10.87325 3.83747 3.89626 0.007875 0.056043 -0.036026 20.55791 5.15270 6.07071 0.066999 0.062643 0.090776 17.91386 5.15270 3.08873 -0.066999 0.062643 -0.090776 8.07016 3.02691 3.18564 -0.066999 -0.062643 -0.090776 10.71422 3.02691 6.16763 0.066999 -0.062643 0.090776 20.67919 6.74414 4.21787 0.018452 0.054180 0.007276 17.79257 6.74414 4.94158 -0.018452 0.054180 -0.007276 7.94888 1.43546 5.03849 -0.018452 -0.054180 -0.007276 10.83550 1.43546 4.31478 0.018452 -0.054180 0.007276 20.19801 1.41627 9.02551 0.009220 0.021678 -0.016885 18.27376 1.41627 0.13393 -0.009220 0.021678 0.016885 8.43007 6.76333 0.23085 -0.009220 -0.021678 0.016885 10.35431 6.76333 9.12243 0.009220 -0.021678 -0.016885 21.10141 3.02973 1.32035 0.047562 0.003814 -0.118335 17.37036 3.02973 7.83909 -0.047562 0.003814 0.118335 7.52666 5.14987 7.93601 -0.047562 -0.003814 0.118335 11.25772 5.14987 1.41726 0.047562 -0.003814 -0.118335 22.61782 5.46693 4.81879 -0.088766 0.041678 0.057507 15.85394 5.46693 4.34065 0.088766 0.041678 -0.057507 6.01025 2.71267 4.43757 0.088766 -0.041678 -0.057507 12.77413 2.71267 4.91570 -0.088766 -0.041678 0.057507 3.40570 2.70633 0.13020 -0.137736 0.029104 0.033025 15.37869 2.70633 9.22308 0.137736 0.029104 -0.033025 25.22238 5.47327 9.12616 0.137736 -0.029104 -0.033025 13.24939 5.47327 0.03328 -0.137736 -0.029104 0.033025 0.79291 -0.00000 2.13883 -0.077807 -0.000000 -0.123886 17.99147 -0.00000 7.21444 0.077807 0.000000 0.123886 9.79544 -0.00000 6.68482 0.011198 0.000000 0.144661 8.98894 -0.00000 2.66846 -0.011198 -0.000000 -0.144661 3.58815 2.85023 6.15719 -0.012839 -0.020275 -0.003505 15.19623 2.85023 3.19609 0.012839 -0.020275 0.003505 25.03993 5.32937 3.09917 0.012839 0.020275 0.003505 13.43184 5.32937 6.06027 -0.012839 0.020275 -0.003505 20.11375 5.89085 1.46959 -0.050226 0.080703 0.026250 18.35801 5.89085 7.68985 0.050226 0.080703 -0.026250 8.51432 2.28876 7.78677 0.050226 -0.080703 -0.026250 10.27006 2.28876 1.56651 -0.050226 -0.080703 0.026250 19.49442 2.19573 6.21096 -0.019141 0.095731 -0.088135 18.97735 2.19573 2.94848 0.019141 0.095731 0.088135 9.13366 5.98388 3.04540 0.019141 -0.095731 0.088135 9.65072 5.98388 6.30788 -0.019141 -0.095731 -0.088135 3.55973 3.02976 3.22438 0.033247 -0.078948 -0.012194 15.22465 3.02976 6.12890 -0.033247 -0.078948 0.012194 25.06834 5.14985 6.03198 -0.033247 0.078948 0.012194 13.40343 5.14985 3.12746 0.033247 0.078948 -0.012194 12.08642 -0.00000 7.91205 -0.029072 0.000000 -0.023912 6.69796 -0.00000 1.44122 0.029072 -0.000000 0.023912 1.78035 -0.00000 2.05033 -0.075170 -0.000000 0.086139 17.00403 -0.00000 7.30295 0.075170 0.000000 -0.086139 0.64696 -0.00000 3.10671 0.046773 0.000000 -0.078923 18.13742 -0.00000 6.24657 -0.046773 0.000000 0.078923 10.73163 -0.00000 7.04361 0.105449 0.000000 0.078075 8.05275 -0.00000 2.30966 -0.105449 0.000000 -0.078075 9.25214 -0.00000 7.49360 0.007068 0.000000 -0.104267 9.53224 -0.00000 1.85968 -0.007068 0.000000 0.104267 4.21602 2.49931 6.85821 0.073591 0.034158 0.044847 14.56836 2.49931 2.49507 -0.073591 0.034158 -0.044847 24.41206 5.68029 2.39815 -0.073591 -0.034158 -0.044847 14.05971 5.68029 6.76129 0.073591 -0.034158 0.044847 3.03218 2.07856 5.90656 -0.056851 -0.050437 -0.069273 15.75220 2.07856 3.44671 0.056851 -0.050437 0.069273 25.59590 6.10104 3.34979 0.056851 0.050437 0.069273 12.87587 6.10104 5.80965 -0.056851 0.050437 -0.069273 21.07130 5.92380 1.21822 0.063334 -0.013284 -0.041450 17.40047 5.92380 7.94122 -0.063334 -0.013284 0.041450 7.55678 2.25580 8.03814 -0.063334 0.013284 0.041450 11.22760 2.25580 1.31514 0.063334 0.013284 -0.041450 20.06447 6.41677 2.29872 0.074194 -0.069293 -0.011948 18.40730 6.41677 6.86072 -0.074194 -0.069293 0.011948 8.56361 1.76283 6.95763 -0.074194 0.069293 0.011948 10.22077 1.76283 2.39564 0.074194 0.069293 -0.011948 20.31301 1.83096 5.81527 -0.038668 -0.002156 0.037710 18.15876 1.83096 3.34417 0.038668 -0.002156 -0.037710 8.31507 6.34864 3.44108 0.038668 0.002156 -0.037710 10.46931 6.34864 5.91219 -0.038668 0.002156 0.037710 19.25447 1.59080 6.94114 0.053931 -0.054326 0.002845 19.21730 1.59080 2.21830 -0.053931 -0.054326 -0.002845 9.37361 6.58881 2.31521 -0.053931 0.054326 -0.002845 9.41077 6.58881 7.03806 0.053931 0.054326 0.002845 3.69023 2.05339 3.14116 -0.008224 0.070532 0.003615 15.09416 2.05339 6.21211 0.008224 0.070532 -0.003615 24.93785 6.12622 6.11519 0.008224 -0.070532 -0.003615 13.53392 6.12622 3.04425 -0.008224 -0.070532 0.003615 22.41380 3.21012 2.52641 -0.009484 0.022157 0.015433 16.05797 3.21012 6.63303 0.009484 0.022157 -0.015433 6.21428 4.96948 6.72995 0.009484 -0.022157 -0.015433 12.57010 4.96948 2.62333 -0.009484 -0.022157 0.015433 13.02803 -0.00000 7.59643 0.001063 0.000000 0.028319 5.75635 -0.00000 1.75684 -0.001063 0.000000 -0.028319 12.08043 -0.00000 8.89280 0.001449 0.000000 -0.018208 6.70395 -0.00000 0.46048 -0.001449 0.000000 0.018208 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1410335015 eV energy without entropy= -689.1410335015 energy(sigma->0) = -689.14103350 d Force = 0.1225203E-01[ 0.980E-02, 0.147E-01] d Energy = 0.1390148E-01-0.165E-02 d Force =-0.3580354E+01[-0.353E+01,-0.363E+01] d Ewald = 0.1869014E+01-0.545E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013901 1 .order -0.013343 -0.015550 -0.011136 (g-gl).g = 0.819E-01 g.g = 0.768E-01 gl.gl = 0.706E-01 g(Force) = 0.740E-01 g(Stress)= 0.277E-02 ortho =-0.256E-02 gamma = 1.15969 trial = 0.21060 opt step = 0.74196 (harmonic = 0.74196) maximal distance =0.04895507 next E = -689.154524 (d E = -0.02739) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8277139E-01 (-0.4084646E+01) number of electron 559.9999975 magnetization augmentation part 35.1044541 magnetization free energy = -0.676938303066E+03 energy without entropy= -0.676938303066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6849590E-01 (-0.8453798E-01) number of electron 559.9999975 magnetization augmentation part 35.1469392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 1.0026 free energy = -0.677006798966E+03 energy without entropy= -0.677006798966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6331832E-02 (-0.1776300E-02) number of electron 559.9999975 magnetization augmentation part 35.1588038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 1.0203 1.9487 free energy = -0.677000467135E+03 energy without entropy= -0.677000467135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1582565E-02 (-0.1063583E-02) number of electron 559.9999975 magnetization augmentation part 35.1538413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 2.2236 1.0470 1.0470 free energy = -0.676998884570E+03 energy without entropy= -0.676998884570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.2914183E-04 (-0.1812998E-03) number of electron 559.9999975 magnetization augmentation part 35.1538413 magnetization free energy = -0.676998913712E+03 energy without entropy= -0.676998913712E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5116 2 -35.5116 3 -35.2143 4 -35.2143 5 -35.0841 6 -35.0841 7 -35.0841 8 -35.0841 9 -39.2060 10 -39.7185 11 -39.0644 12 -39.0644 13 -38.9895 14 -38.9895 15 -38.9895 16 -38.9895 17 -95.0654 18 -95.0654 19 -95.0654 20 -95.0654 21 -94.8954 22 -94.8954 23 -94.8954 24 -94.8954 25 -93.9064 26 -93.9064 27 -93.5527 28 -93.5527 29 -93.2973 30 -93.2973 31 -93.2973 32 -93.2973 33 -74.4257 34 -74.4257 35 -74.4257 36 -74.4257 37 -74.5127 38 -74.5127 39 -74.5127 40 -74.5127 41 -74.5734 42 -74.5734 43 -74.5734 44 -74.5734 45 -74.7258 46 -74.7258 47 -74.7258 48 -74.7258 49 -74.6228 50 -74.6228 51 -74.6228 52 -74.6228 53 -74.5301 54 -74.5301 55 -74.5301 56 -74.5301 57 -74.6620 58 -74.6620 59 -74.6620 60 -74.6620 61 -74.2293 62 -74.2292 63 -74.2293 64 -74.2292 65 -75.6666 66 -75.6666 67 -75.2017 68 -75.2017 69 -75.2504 70 -75.2504 71 -75.2504 72 -75.2504 73 -74.8386 74 -74.8386 75 -74.8386 76 -74.8386 77 -75.2413 78 -75.2413 79 -75.2413 80 -75.2413 81 -75.1011 82 -75.1011 83 -75.1011 84 -75.1011 85 -75.0863 86 -75.0863 87 -39.0440 88 -39.0440 89 -39.5129 90 -39.5129 91 -38.2220 92 -38.2220 93 -39.3323 94 -39.3323 95 -38.3712 96 -38.3711 97 -38.3712 98 -38.3711 99 -38.8687 100 -38.8687 101 -38.8687 102 -38.8687 103 -38.1667 104 -38.1667 105 -38.1667 106 -38.1667 107 -38.6194 108 -38.6193 109 -38.6194 110 -38.6193 111 -38.9092 112 -38.9092 113 -38.9092 114 -38.9092 115 -38.9803 116 -38.9803 117 -38.9803 118 -38.9803 119 -38.6981 120 -38.6981 121 -38.6981 122 -38.6981 123 -38.3811 124 -38.3811 125 -38.3811 126 -38.3811 127 -38.5415 128 -38.5415 129 -38.7507 130 -38.7507 E-fermi : -0.3285 XC(G=0): -8.5124 alpha+bet : -7.6818 Fermi energy: -0.3285486968 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2278 2.00000 2 -28.2278 2.00000 3 -27.9455 2.00000 4 -27.9454 2.00000 5 -27.8118 2.00000 6 -27.8117 2.00000 7 -27.8055 2.00000 8 -27.8054 2.00000 9 -23.5279 2.00000 10 -23.5193 2.00000 11 -23.4599 2.00000 12 -23.4576 2.00000 13 -23.2788 2.00000 14 -23.2713 2.00000 15 -23.2171 2.00000 16 -23.2113 2.00000 17 -20.4174 2.00000 18 -20.4053 2.00000 19 -20.1416 2.00000 20 -20.1204 2.00000 21 -19.9810 2.00000 22 -19.9725 2.00000 23 -19.9705 2.00000 24 -19.9605 2.00000 25 -19.9098 2.00000 26 -19.9014 2.00000 27 -19.8735 2.00000 28 -19.8722 2.00000 29 -19.7992 2.00000 30 -19.7975 2.00000 31 -19.7437 2.00000 32 -19.7386 2.00000 33 -19.6638 2.00000 34 -19.6529 2.00000 35 -19.6352 2.00000 36 -19.6101 2.00000 37 -19.4700 2.00000 38 -19.4693 2.00000 39 -19.3538 2.00000 40 -19.3336 2.00000 41 -19.2863 2.00000 42 -19.2828 2.00000 43 -19.2417 2.00000 44 -19.2381 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0.046499 12.58002 4.95696 2.62062 -0.117163 -0.034194 -0.046499 13.04294 -0.00000 7.59958 -0.067169 0.000000 0.035919 5.75202 -0.00000 1.74805 0.067169 0.000000 -0.035919 12.08958 -0.00000 8.89273 -0.016889 0.000000 -0.120402 6.70538 -0.00000 0.45490 0.016889 0.000000 0.120402 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1540802390 eV energy without entropy= -689.1540802390 energy(sigma->0) = -689.15408024 d Force = 0.1266407E-01[ 0.606E-03, 0.247E-01] d Energy = 0.1304674E-01-0.383E-03 d Force =-0.8575974E+01[-0.824E+01,-0.891E+01] d Ewald = 0.5213153E+01-0.138E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9270665E-02 (-0.8545063E+00) number of electron 559.9999970 magnetization augmentation part 35.1305499 magnetization free energy = -0.676989613905E+03 energy without entropy= -0.676989613905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1531687E-01 (-0.1815625E-01) number of electron 559.9999970 magnetization augmentation part 35.1420017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 0.9577 free energy = -0.677004930774E+03 energy without entropy= -0.677004930774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1206190E-02 (-0.3490252E-03) number of electron 559.9999970 magnetization augmentation part 35.1466312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 0.9947 2.0105 free energy = -0.677003724583E+03 energy without entropy= -0.677003724583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.2932313E-03 (-0.2774819E-03) number of electron 559.9999970 magnetization augmentation part 35.1466312 magnetization free energy = -0.677003431352E+03 energy without entropy= -0.677003431352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5104 2 -35.5104 3 -35.2151 4 -35.2151 5 -35.0831 6 -35.0831 7 -35.0831 8 -35.0831 9 -39.1930 10 -39.6967 11 -39.0622 12 -39.0622 13 -38.9970 14 -38.9970 15 -38.9970 16 -38.9970 17 -95.0717 18 -95.0717 19 -95.0717 20 -95.0717 21 -94.8901 22 -94.8901 23 -94.8901 24 -94.8901 25 -93.9034 26 -93.9034 27 -93.5521 28 -93.5521 29 -93.2970 30 -93.2970 31 -93.2970 32 -93.2970 33 -74.4321 34 -74.4320 35 -74.4321 36 -74.4320 37 -74.5084 38 -74.5084 39 -74.5084 40 -74.5084 41 -74.5805 42 -74.5805 43 -74.5805 44 -74.5805 45 -74.7280 46 -74.7280 47 -74.7280 48 -74.7280 49 -74.6105 50 -74.6105 51 -74.6105 52 -74.6105 53 -74.5332 54 -74.5332 55 -74.5332 56 -74.5332 57 -74.6708 58 -74.6708 59 -74.6708 60 -74.6708 61 -74.2258 62 -74.2257 63 -74.2258 64 -74.2257 65 -75.6466 66 -75.6466 67 -75.1632 68 -75.1632 69 -75.2453 70 -75.2453 71 -75.2453 72 -75.2453 73 -74.8317 74 -74.8317 75 -74.8317 76 -74.8317 77 -75.2424 78 -75.2424 79 -75.2424 80 -75.2424 81 -75.0998 82 -75.0998 83 -75.0998 84 -75.0998 85 -75.0727 86 -75.0727 87 -39.0196 88 -39.0196 89 -39.4803 90 -39.4803 91 -38.1925 92 -38.1925 93 -39.2897 94 -39.2897 95 -38.3512 96 -38.3512 97 -38.3512 98 -38.3512 99 -38.8648 100 -38.8648 101 -38.8648 102 -38.8648 103 -38.1545 104 -38.1544 105 -38.1545 106 -38.1544 107 -38.5932 108 -38.5932 109 -38.5932 110 -38.5932 111 -38.9022 112 -38.9022 113 -38.9022 114 -38.9022 115 -38.9662 116 -38.9663 117 -38.9662 118 -38.9663 119 -38.6980 120 -38.6980 121 -38.6980 122 -38.6980 123 -38.3723 124 -38.3722 125 -38.3723 126 -38.3722 127 -38.5284 128 -38.5284 129 -38.7417 130 -38.7417 E-fermi : -0.3233 XC(G=0): -8.5147 alpha+bet : -7.6853 Fermi energy: -0.3232533398 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2272 2.00000 2 -28.2272 2.00000 3 -27.9467 2.00000 4 -27.9467 2.00000 5 -27.8111 2.00000 6 -27.8111 2.00000 7 -27.8048 2.00000 8 -27.8048 2.00000 9 -23.5281 2.00000 10 -23.5196 2.00000 11 -23.4601 2.00000 12 -23.4578 2.00000 13 -23.2901 2.00000 14 -23.2826 2.00000 15 -23.2281 2.00000 16 -23.2224 2.00000 17 -20.3919 2.00000 18 -20.3792 2.00000 19 -20.1104 2.00000 20 -20.0890 2.00000 21 -19.9751 2.00000 22 -19.9647 2.00000 23 -19.9635 2.00000 24 -19.9537 2.00000 25 -19.9040 2.00000 26 -19.8947 2.00000 27 -19.8625 2.00000 28 -19.8622 2.00000 29 -19.7956 2.00000 30 -19.7938 2.00000 31 -19.7372 2.00000 32 -19.7323 2.00000 33 -19.6544 2.00000 34 -19.6423 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6.69731 -0.00000 1.43672 -0.079366 -0.000000 -0.051370 1.79696 -0.00000 2.00394 0.096186 -0.000000 0.084131 17.00449 -0.00000 7.34370 -0.096186 -0.000000 -0.084131 0.69534 -0.00000 3.08367 0.005254 -0.000000 0.040417 18.10611 -0.00000 6.26396 -0.005254 -0.000000 -0.040417 10.76577 -0.00000 7.01953 0.039531 -0.000000 0.122353 8.03568 -0.00000 2.32810 -0.039531 -0.000000 -0.122353 9.29039 -0.00000 7.48371 -0.068831 -0.000000 0.015093 9.51106 -0.00000 1.86393 0.068831 -0.000000 -0.015093 4.22031 2.48926 6.85850 0.071912 0.016965 0.038282 14.58114 2.48926 2.48914 -0.071912 0.016965 -0.038282 24.43483 5.66753 2.39018 -0.071912 -0.016965 -0.038282 14.07400 5.66753 6.75954 0.071912 -0.016965 0.038282 3.04094 2.06397 5.89459 0.002313 0.008426 -0.030999 15.76051 2.06397 3.45304 -0.002313 0.008426 0.030999 25.61420 6.09281 3.35408 -0.002313 -0.008426 0.030999 12.89463 6.09281 5.79563 0.002313 -0.008426 -0.030999 21.10638 5.89473 1.21232 -0.074731 0.010656 -0.028825 17.40244 5.89473 7.93739 0.074731 0.010656 0.028825 7.54876 2.26205 8.03635 0.074731 -0.010656 0.028825 11.25269 2.26205 1.31128 -0.074731 -0.010656 -0.028825 20.13574 6.39175 2.32083 0.065126 -0.025951 0.020170 18.37308 6.39175 6.82888 -0.065126 -0.025951 -0.020170 8.51939 1.76503 6.92785 -0.065126 0.025951 -0.020170 10.28206 1.76503 2.41979 0.065126 0.025951 0.020170 20.33328 1.83170 5.78281 0.018648 -0.016814 -0.007652 18.17555 1.83170 3.36691 -0.018648 -0.016814 0.007652 8.32186 6.32508 3.46587 -0.018648 0.016814 0.007652 10.47959 6.32508 5.88177 0.018648 0.016814 -0.007652 19.31412 1.57425 6.93711 0.058332 -0.015188 -0.013326 19.19471 1.57425 2.21260 -0.058332 -0.015188 0.013326 9.34102 6.58253 2.31156 -0.058332 0.015188 0.013326 9.46043 6.58253 7.03607 0.058332 0.015188 -0.013326 3.69165 2.04996 3.13764 0.010426 -0.118619 -0.018512 15.10980 2.04996 6.21000 -0.010426 -0.118619 0.018512 24.96349 6.10683 6.11103 -0.010426 0.118619 0.018512 13.54534 6.10683 3.03868 0.010426 0.118619 -0.018512 22.43798 3.20536 2.52135 -0.075516 0.024451 -0.020979 16.07084 3.20536 6.62837 0.075516 0.024451 0.020979 6.21716 4.95142 6.72733 0.075516 -0.024451 0.020979 12.58429 4.95142 2.62031 -0.075516 -0.024451 -0.020979 13.05034 -0.00000 7.60319 -0.063758 -0.000000 0.030740 5.75112 -0.00000 1.74444 0.063758 -0.000000 -0.030740 12.09490 -0.00000 8.89356 -0.022914 -0.000000 -0.103344 6.70656 -0.00000 0.45407 0.022914 -0.000000 0.103344 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1702437593 eV energy without entropy= -689.1702437593 energy(sigma->0) = -689.17024376 d Force = 0.1539502E-01[ 0.112E-01, 0.196E-01] d Energy = 0.1616352E-01-0.769E-03 d Force =-0.1039549E+01[-0.972E+00,-0.111E+01] d Ewald = 0.3560097E+01-0.460E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016164 1 .order -0.014758 -0.018934 -0.010581 (g-gl).g = 0.993E-01 g.g = 0.107E+00 gl.gl = 0.768E-01 g(Force) = 0.105E+00 g(Stress)= 0.261E-02 ortho =-0.347E-02 gamma = 1.29252 trial = 0.18435 opt step = 0.41786 (harmonic = 0.41786) maximal distance =0.03702313 next E = -689.175539 (d E = -0.02146) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2423903E-01 (-0.1373591E+01) number of electron 559.9999960 magnetization augmentation part 35.1207582 magnetization free energy = -0.676979485553E+03 energy without entropy= -0.676979485553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2442426E-01 (-0.2929803E-01) number of electron 559.9999960 magnetization augmentation part 35.1360835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 0.9561 free energy = -0.677003909817E+03 energy without entropy= -0.677003909817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2027900E-02 (-0.5715672E-03) number of electron 559.9999960 magnetization augmentation part 35.1417315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 0.9902 2.0045 free energy = -0.677001881917E+03 energy without entropy= -0.677001881917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4664152E-03 (-0.4835348E-03) number of electron 559.9999960 magnetization augmentation part 35.1417315 magnetization free energy = -0.677001415502E+03 energy without entropy= -0.677001415502E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5100 2 -35.5100 3 -35.2143 4 -35.2143 5 -35.0823 6 -35.0823 7 -35.0823 8 -35.0823 9 -39.1806 10 -39.6643 11 -39.0574 12 -39.0574 13 -39.0073 14 -39.0073 15 -39.0073 16 -39.0073 17 -95.0791 18 -95.0791 19 -95.0791 20 -95.0791 21 -94.8840 22 -94.8840 23 -94.8840 24 -94.8840 25 -93.8977 26 -93.8977 27 -93.5504 28 -93.5504 29 -93.2970 30 -93.2970 31 -93.2970 32 -93.2970 33 -74.4419 34 -74.4419 35 -74.4419 36 -74.4419 37 -74.5129 38 -74.5129 39 -74.5129 40 -74.5129 41 -74.5880 42 -74.5880 43 -74.5880 44 -74.5880 45 -74.7337 46 -74.7337 47 -74.7337 48 -74.7337 49 -74.5979 50 -74.5979 51 -74.5979 52 -74.5979 53 -74.5377 54 -74.5377 55 -74.5377 56 -74.5377 57 -74.6792 58 -74.6792 59 -74.6792 60 -74.6792 61 -74.2139 62 -74.2139 63 -74.2139 64 -74.2139 65 -75.6209 66 -75.6209 67 -75.1187 68 -75.1187 69 -75.2367 70 -75.2367 71 -75.2367 72 -75.2367 73 -74.8163 74 -74.8163 75 -74.8163 76 -74.8163 77 -75.2428 78 -75.2428 79 -75.2428 80 -75.2428 81 -75.0984 82 -75.0984 83 -75.0984 84 -75.0984 85 -75.0563 86 -75.0563 87 -38.9851 88 -38.9851 89 -39.4371 90 -39.4371 91 -38.1611 92 -38.1611 93 -39.2439 94 -39.2439 95 -38.3245 96 -38.3244 97 -38.3245 98 -38.3244 99 -38.8582 100 -38.8582 101 -38.8582 102 -38.8582 103 -38.1398 104 -38.1397 105 -38.1398 106 -38.1397 107 -38.5585 108 -38.5586 109 -38.5585 110 -38.5586 111 -38.8904 112 -38.8904 113 -38.8904 114 -38.8904 115 -38.9452 116 -38.9452 117 -38.9452 118 -38.9452 119 -38.6961 120 -38.6961 121 -38.6961 122 -38.6961 123 -38.3597 124 -38.3597 125 -38.3597 126 -38.3597 127 -38.5148 128 -38.5148 129 -38.7338 130 -38.7338 E-fermi : -0.3161 XC(G=0): -8.5176 alpha+bet : -7.6896 Fermi energy: -0.3160906759 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2269 2.00000 2 -28.2269 2.00000 3 -27.9458 2.00000 4 -27.9457 2.00000 5 -27.8101 2.00000 6 -27.8101 2.00000 7 -27.8038 2.00000 8 -27.8038 2.00000 9 -23.5291 2.00000 10 -23.5206 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7.8203 0.00000 313 7.8342 0.00000 314 7.9079 0.00000 315 7.9465 0.00000 316 7.9838 0.00000 317 8.0010 0.00000 318 8.0239 0.00000 319 8.0446 0.00000 320 8.0528 0.00000 321 8.0698 0.00000 322 8.0788 0.00000 323 8.1331 0.00000 324 8.1525 0.00000 325 8.2378 0.00000 326 8.2710 0.00000 327 8.3018 0.00000 328 8.3245 0.00000 329 8.3290 0.00000 330 8.4234 0.00000 331 8.4657 0.00000 332 8.4857 0.00000 333 8.5096 0.00000 334 8.5300 0.00000 335 8.5742 0.00000 336 8.5935 0.00000 337 8.6046 0.00000 338 8.6176 0.00000 339 8.6298 0.00000 340 8.6529 0.00000 341 8.7138 0.00000 342 8.7363 0.00000 343 8.7635 0.00000 344 8.8328 0.00000 345 8.8384 0.00000 346 8.8512 0.00000 347 8.8737 0.00000 348 8.8757 0.00000 349 8.9152 0.00000 350 8.9396 0.00000 351 9.0015 0.00000 352 9.0181 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2269 2.00000 2 -28.2269 2.00000 3 -27.9457 2.00000 4 -27.9457 2.00000 5 -27.8101 2.00000 6 -27.8101 2.00000 7 -27.8038 2.00000 8 -27.8038 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 -14.709 0.096 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.096 -2.124 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.789 0.000 -0.000 -16.541 0.000 -0.000 -0.001 -0.001 0.000 -16.792 0.001 0.000 -16.544 0.001 -0.002 -0.002 -0.000 0.001 -16.791 -0.000 0.001 -16.543 0.000 0.000 -16.541 0.000 -0.000 -16.290 0.000 -0.000 -0.001 -0.001 0.000 -16.544 0.001 0.000 -16.292 0.001 -0.002 -0.002 -0.000 0.001 -16.543 -0.000 0.001 -16.292 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.001 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.010 -0.038 0.000 0.011 0.038 0.000 0.000 0.000 -0.000 0.000 -0.005 0.208 0.000 0.060 0.075 0.000 -0.053 -0.053 0.000 0.000 0.001 -0.001 -0.001 0.000 0.000 3.248 0.000 0.000 -1.241 0.000 0.000 0.039 0.006 0.000 0.000 0.000 -0.010 0.060 0.000 3.102 -0.025 0.000 -1.128 0.030 0.000 0.000 0.030 -0.012 -0.009 -0.038 0.075 0.000 -0.025 3.146 0.000 0.030 -1.164 0.000 0.000 -0.029 -0.017 0.007 0.000 0.000 -1.241 0.000 0.000 1.246 0.000 0.000 -0.030 -0.006 0.000 0.000 0.000 0.011 -0.053 0.000 -1.128 0.030 0.000 1.165 -0.034 0.000 0.000 -0.025 0.013 0.008 0.038 -0.053 0.000 0.030 -1.164 0.000 -0.034 1.193 0.000 0.000 0.023 0.015 -0.003 0.000 0.000 0.039 0.000 0.000 -0.030 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.030 -0.029 0.000 -0.025 0.023 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.001 0.000 -0.012 -0.017 0.000 0.013 0.015 0.000 0.000 0.002 0.003 -0.000 0.000 -0.001 0.000 -0.009 0.007 0.000 0.008 -0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2909775 Edisp (eV): -12.18135 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1127.03525 1127.03525 1127.03525 Ewald -5082.70867 -7985.43437 -7466.73257 -0.00000 0.00000 382.78019 Hartree 6032.46999 4069.73365 4317.54338 -0.00002 0.00005 333.51030 E(xc) -2508.16519 -2513.40467 -2511.07046 0.00017 0.00002 0.74384 Local -9188.02526 -4520.50076 -5161.15176 0.00210 -0.00007 -730.11813 n-local -683.50326 -692.30622 -688.58693 0.00221 -0.00362 -2.36326 augment 156.35658 168.61754 159.59406 -0.00070 0.00018 1.84251 Kinetic 10160.51080 10361.50366 10239.07574 0.06761 0.00130 13.47996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.47274 -14.21597 -13.95512 -0.00000 0.00000 0.47139 ------------------------------------------------------------------------------------- Total 0.49750 1.02812 1.75159 0.00000 0.00000 0.34680 in kB 0.52025 1.07514 1.83170 0.00000 0.00000 0.36267 external pressure = 1.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1532.10 direct lattice vectors reciprocal lattice vectors 19.716084725 0.000000000 -0.198113316 0.050768449 -0.061361864 0.004820692 9.858042363 8.148383472 -0.099056658 0.000000000 0.122723728 0.000000000 -0.906411802 0.000000000 9.545750649 0.001053653 0.000000000 0.104858704 length of vectors 19.717080052 12.790111987 9.588688013 0.079786922 0.122723728 0.104863998 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.00000 0.45303 0.030029 0.000000 0.078775 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1827703115 eV energy without entropy= -689.1827703115 energy(sigma->0) = -689.18277031 d Force = 0.8944839E-02[ 0.366E-02, 0.142E-01] d Energy = 0.1252655E-01-0.358E-02 d Force =-0.1128997E+01[-0.102E+01,-0.123E+01] d Ewald = 0.4706482E+01-0.584E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.4282457E-02 (-0.1008839E+00) number of electron 559.9999957 magnetization augmentation part 35.1332384 magnetization free energy = -0.676997599461E+03 energy without entropy= -0.676997599461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1879261E-02 (-0.2248968E-02) number of electron 559.9999957 magnetization augmentation part 35.1366618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 0.9695 free energy = -0.676999478722E+03 energy without entropy= -0.676999478722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1599490E-03 (-0.4171863E-04) number of electron 559.9999957 magnetization augmentation part 35.1366618 magnetization free energy = -0.676999318773E+03 energy without entropy= -0.676999318773E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5089 2 -35.5089 3 -35.2125 4 -35.2125 5 -35.0807 6 -35.0807 7 -35.0807 8 -35.0807 9 -39.1775 10 -39.6570 11 -39.0570 12 -39.0570 13 -39.0099 14 -39.0099 15 -39.0099 16 -39.0099 17 -95.0768 18 -95.0768 19 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-------------------------------------------------------------------------------------- Alpha Z 1127.20816 1127.20816 1127.20816 Ewald -5086.70820 -7986.79073 -7462.68295 -0.00000 -0.00000 383.30350 Hartree 6030.50451 4070.92297 4317.39602 -0.00002 0.00006 332.98876 E(xc) -2508.18137 -2513.42445 -2511.05177 0.00017 0.00002 0.75359 Local -9182.80340 -4521.24977 -5164.42381 0.00211 -0.00007 -729.71933 n-local -683.47274 -692.32023 -688.43690 0.00221 -0.00348 -2.38681 augment 156.38003 168.59314 159.51351 -0.00084 0.00019 1.81190 Kinetic 10161.08397 10361.55865 10237.86413 0.06749 0.00109 12.95380 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.48055 -14.22990 -13.95669 -0.00000 0.00000 0.46954 ------------------------------------------------------------------------------------- Total 0.53042 0.26783 1.42969 0.00000 0.00000 0.17494 in kB 0.55476 0.28012 1.49531 0.00000 0.00000 0.18297 external pressure = 0.78 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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-0.015071 -0.132357 0.019227 24.97816 6.09879 6.11215 -0.015071 0.132357 0.019227 13.55216 6.09879 3.03732 0.015071 0.132357 -0.019227 22.45038 3.20360 2.52072 -0.007820 0.009095 0.018893 16.07994 3.20360 6.62875 0.007820 0.009095 -0.018893 6.22072 4.94252 6.72783 0.007820 -0.009095 -0.018893 12.59116 4.94252 2.61981 -0.007820 -0.009095 0.018893 13.06223 -0.00000 7.60899 -0.053978 0.000000 0.021084 5.74966 -0.00000 1.73865 0.053978 0.000000 -0.021084 12.10344 -0.00000 8.89489 -0.031958 0.000000 -0.072164 6.70844 -0.00000 0.45274 0.031958 0.000000 0.072164 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1845431034 eV energy without entropy= -689.1845431034 energy(sigma->0) = -689.18454310 d Force = 0.1327462E-02[ 0.167E-02, 0.984E-03] d Energy = 0.1772792E-02-0.445E-03 d Force =-0.2653899E+00[-0.258E+00,-0.273E+00] d Ewald = 0.1306328E+01-0.157E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1241368E-01 (-0.3935598E+00) number of electron 559.9999952 magnetization augmentation part 35.1243231 magnetization free energy = -0.676987065046E+03 energy without entropy= -0.676987065046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6700565E-02 (-0.8149961E-02) number of electron 559.9999952 magnetization augmentation part 35.1317682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.676993765611E+03 energy without entropy= -0.676993765611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.5547907E-03 (-0.1533489E-03) number of electron 559.9999952 magnetization augmentation part 35.1317682 magnetization free energy = -0.676993210820E+03 energy without entropy= -0.676993210820E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5074 2 -35.5074 3 -35.2103 4 -35.2103 5 -35.0786 6 -35.0786 7 -35.0786 8 -35.0786 9 -39.1718 10 -39.6416 11 -39.0542 12 -39.0542 13 -39.0138 14 -39.0138 15 -39.0138 16 -39.0138 17 -95.0788 18 -95.0788 19 -95.0788 20 -95.0788 21 -94.8798 22 -94.8798 23 -94.8798 24 -94.8798 25 -93.8915 26 -93.8915 27 -93.5484 28 -93.5484 29 -93.2955 30 -93.2955 31 -93.2955 32 -93.2955 33 -74.4537 34 -74.4537 35 -74.4537 36 -74.4537 37 -74.5316 38 -74.5316 39 -74.5316 40 -74.5316 41 -74.5881 42 -74.5881 43 -74.5881 44 -74.5881 45 -74.7393 46 -74.7393 47 -74.7393 48 -74.7393 49 -74.5938 50 -74.5938 51 -74.5938 52 -74.5938 53 -74.5443 54 -74.5443 55 -74.5443 56 -74.5443 57 -74.6768 58 -74.6768 59 -74.6768 60 -74.6768 61 -74.1931 62 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-.579E-10 -.203E-11 0.776E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27638 -0.00000 3.87764 0.067738 0.000000 -0.011041 5.53993 -0.00000 5.47000 -0.067738 0.000000 0.011041 2.90695 -0.00000 8.80507 0.033140 0.000000 -0.005835 15.90937 -0.00000 0.54257 -0.033140 0.000000 0.005835 22.78672 5.00441 7.81384 0.006430 0.010921 0.006236 15.75272 5.00441 1.33553 -0.006430 0.010921 -0.006236 5.89115 3.13719 1.43467 -0.006430 -0.010921 -0.006236 12.92516 3.13719 7.91297 0.006430 -0.010921 0.006236 9.40816 -0.00000 4.67382 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.47738 4.07080 4.72339 -0.000000 0.000000 0.000000 14.33894 4.07080 4.62425 -0.000000 0.000000 0.000000 19.49889 4.04316 2.17877 0.017932 0.036852 0.011231 19.04055 4.04316 6.97060 -0.017932 0.036852 -0.011231 9.17899 4.09844 7.06974 -0.017932 -0.036852 -0.011231 9.63733 4.09844 2.27790 0.017932 -0.036852 0.011231 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-0.00000 8.89546 -0.035849 0.000000 -0.058846 6.70924 -0.00000 0.45218 0.035849 0.000000 0.058846 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1861045395 eV energy without entropy= -689.1861045395 energy(sigma->0) = -689.18610454 d Force = 0.1907449E-02[ 0.474E-03, 0.334E-02] d Energy = 0.1561436E-02 0.346E-03 d Force =-0.4884251E+00[-0.459E+00,-0.518E+00] d Ewald = 0.2657962E+01-0.315E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8744042E-05 (-0.3817526E+00) number of electron 559.9999950 magnetization augmentation part 35.1254408 magnetization free energy = -0.676993756867E+03 energy without entropy= -0.676993756867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6467692E-02 (-0.8240166E-02) number of electron 559.9999950 magnetization augmentation part 35.1281136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.677000224559E+03 energy without entropy= -0.677000224559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.6438736E-03 (-0.1884139E-03) number of electron 559.9999950 magnetization augmentation part 35.1281136 magnetization free energy = -0.676999580685E+03 energy without entropy= -0.676999580685E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5093 2 -35.5093 3 -35.2152 4 -35.2152 5 -35.0800 6 -35.0800 7 -35.0800 8 -35.0800 9 -39.1697 10 -39.6295 11 -39.0501 12 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-.314E-02 0.586E+02 0.370E-05 -.145E+02 -.656E+02 0.159E-11 0.170E+02 0.705E+01 0.212E-21 -.247E+01 -.433E-02 0.917E-07 0.314E-02 0.123E+02 0.830E-06 -.808E+02 -.127E+02 -.802E-12 0.890E+02 0.339E+00 0.212E-21 -.815E+01 -.102E-02 -.543E-07 0.113E-05 -.123E+02 -.830E-06 0.808E+02 0.127E+02 0.150E-11 -.890E+02 -.339E+00 -.212E-21 0.815E+01 0.102E-02 0.543E-07 -.113E-05 ----------------------------------------------------------------------------------------------- -.156E-09 -.845E-10 0.284E-09 -.602E-12 0.442E-12 0.639E-12 0.142E-13 0.444E-15 0.107E-13 0.305E-10 0.229E-10 -.136E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27819 -0.00000 3.87710 0.068593 -0.000000 -0.011371 5.54276 -0.00000 5.47164 -0.068593 -0.000000 0.011371 2.90624 -0.00000 8.80349 0.035784 -0.000000 -0.011344 15.91472 -0.00000 0.54525 -0.035784 -0.000000 0.011344 22.79208 5.00169 7.81414 0.004706 0.011002 0.003996 15.75699 5.00169 1.33605 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3.93597 -0.00000 2.55137 -0.023630 -0.000000 -0.025081 14.88498 -0.00000 6.79737 0.023630 -0.000000 0.025081 2.13488 -0.00000 5.67707 0.031452 -0.000000 0.012811 16.68607 -0.00000 3.67166 -0.031452 -0.000000 -0.012811 23.19360 6.34230 1.06069 0.012960 -0.013071 0.023457 15.35547 6.34230 8.08950 -0.012960 -0.013071 -0.023457 5.49141 1.79530 8.18877 -0.012960 0.013071 -0.023457 13.32954 1.79530 1.15997 0.012960 0.013071 0.023457 20.26101 3.80847 8.57907 0.003468 0.087104 -0.060136 18.28806 3.80847 0.57113 -0.003468 0.087104 0.060136 8.42400 4.32913 0.67040 -0.003468 -0.087104 0.060136 10.39695 4.32913 8.67834 0.003468 -0.087104 -0.060136 20.75255 4.28932 3.80017 0.031546 -0.041284 0.004724 17.79652 4.28932 5.35002 -0.031546 -0.041284 -0.004724 7.93246 3.84828 5.44930 -0.031546 0.041284 -0.004724 10.88850 3.84828 3.89944 0.031546 0.041284 0.004724 20.59539 5.13878 6.06163 0.050251 0.016380 0.038462 17.95368 5.13878 3.08856 -0.050251 0.016380 -0.038462 8.08962 2.99882 3.18783 -0.050251 -0.016380 -0.038462 10.73133 2.99882 6.16090 0.050251 -0.016380 0.038462 20.71373 6.69746 4.17734 0.010959 0.020746 0.031683 17.83534 6.69746 4.97285 -0.010959 0.020746 -0.031683 7.97128 1.44014 5.07213 -0.010959 -0.020746 -0.031683 10.84967 1.44014 4.27661 0.010959 -0.020746 0.031683 20.22963 1.41102 8.99998 -0.010209 -0.046389 -0.067832 18.31944 1.41102 0.15021 0.010209 -0.046389 0.067832 8.45538 6.72658 0.24949 0.010209 0.046389 0.067832 10.36558 6.72658 9.09925 -0.010209 0.046389 -0.067832 21.13754 2.99699 1.31604 -0.015827 0.035145 0.019551 17.41153 2.99699 7.83415 0.015827 0.035145 -0.019551 7.54747 5.14061 7.93342 0.015827 -0.035145 -0.019551 11.27348 5.14061 1.41532 -0.015827 -0.035145 0.019551 22.65296 5.43497 4.80548 -0.046884 0.016871 0.047359 15.89611 5.43497 4.34471 0.046884 0.016871 -0.047359 6.03205 2.70263 4.44399 0.046884 -0.016871 -0.047359 12.78890 2.70263 4.90475 -0.046884 -0.016871 0.047359 3.39559 2.69643 0.12826 -0.000672 0.002334 0.026358 15.42536 2.69643 9.22048 0.000672 0.002334 -0.026358 25.28942 5.44117 9.12121 0.000672 -0.002334 -0.026358 13.25965 5.44117 0.02898 -0.000672 -0.002334 0.026358 0.83112 -0.00000 2.09003 -0.022395 -0.000000 -0.008644 17.98984 -0.00000 7.25871 0.022395 -0.000000 0.008644 9.85863 -0.00000 6.66500 0.051371 -0.000000 0.008596 8.96232 -0.00000 2.68374 -0.051371 -0.000000 -0.008596 3.60430 2.82256 6.14778 -0.001823 -0.029204 0.024600 15.21665 2.82256 3.20096 0.001823 -0.029204 -0.024600 25.08071 5.31504 3.10169 0.001823 0.029204 -0.024600 13.46836 5.31504 6.04850 -0.001823 0.029204 0.024600 20.18624 5.88451 1.48702 0.019488 -0.050046 0.047263 18.36283 5.88451 7.66317 -0.019488 -0.050046 -0.047263 8.49878 2.25309 7.76244 -0.019488 0.050046 -0.047263 10.32218 2.25309 1.58630 0.019488 0.050046 0.047263 19.54959 2.17654 6.19790 0.009610 -0.016613 -0.007294 18.99948 2.17654 2.95229 -0.009610 -0.016613 0.007294 9.13543 5.96106 3.05157 -0.009610 0.016613 0.007294 9.68553 5.96106 6.29717 0.009610 0.016613 -0.007294 3.56940 3.01952 3.21837 0.008559 -0.018782 -0.021149 15.25155 3.01952 6.13036 -0.008559 -0.018782 0.021149 25.11561 5.11808 6.03109 -0.008559 0.018782 0.021149 13.43346 5.11808 3.11910 0.008559 0.018782 -0.021149 12.12540 -0.00000 7.91584 0.023102 -0.000000 -0.007397 6.69555 -0.00000 1.43290 -0.023102 -0.000000 0.007397 1.81444 -0.00000 1.96636 -0.102166 -0.000000 0.068078 17.00652 -0.00000 7.38238 0.102166 -0.000000 -0.068078 0.73868 -0.00000 3.06487 -0.062456 -0.000000 -0.097706 18.08228 -0.00000 6.28386 0.062456 -0.000000 0.097706 10.79970 -0.00000 7.00614 0.015447 -0.000000 0.150549 8.02126 -0.00000 2.34260 -0.015447 -0.000000 -0.150549 9.32462 -0.00000 7.47956 0.001123 -0.000000 -0.108713 9.49634 -0.00000 1.86918 -0.001123 -0.000000 0.108713 4.22764 2.48125 6.86247 -0.008798 0.018829 -0.045405 14.59331 2.48125 2.48627 0.008798 0.018829 0.045405 24.45737 5.65635 2.38699 0.008798 -0.018829 0.045405 14.09170 5.65635 6.76320 -0.008798 -0.018829 -0.045405 3.05018 2.05146 5.88560 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6.57759 7.03718 0.046909 -0.030136 -0.022598 3.69434 2.04346 3.13559 0.002717 -0.003220 -0.007341 15.12662 2.04346 6.21315 -0.002717 -0.003220 0.007341 24.99067 6.09414 6.11388 -0.002717 0.003220 0.007341 13.55840 6.09414 3.03631 0.002717 0.003220 -0.007341 22.46149 3.20218 2.52085 0.010382 0.008374 0.029669 16.08758 3.20218 6.62935 -0.010382 0.008374 -0.029669 6.22352 4.93542 6.72862 -0.010382 -0.008374 -0.029669 12.59743 4.93542 2.62012 0.010382 -0.008374 0.029669 13.07149 -0.00000 7.61463 0.009006 -0.000000 0.002347 5.74947 -0.00000 1.73411 -0.009006 -0.000000 -0.002347 12.11022 -0.00000 8.89626 -0.031286 -0.000000 -0.012264 6.71074 -0.00000 0.45248 0.031286 -0.000000 0.012264 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1972348408 eV energy without entropy= -689.1972348408 energy(sigma->0) = -689.19723484 d Force = 0.1120394E-01[ 0.608E-02, 0.163E-01] d Energy = 0.1113030E-01 0.736E-04 d Force = 0.4014823E+01[ 0.403E+01, 0.400E+01] d Ewald = 0.5575571E+01-0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011130 1 .order -0.011885 -0.016800 -0.006970 (g-gl).g = 0.419E-01 g.g = 0.601E-01 gl.gl = 0.107E+00 g(Force) = 0.593E-01 g(Stress)= 0.818E-03 ortho = 0.617E-02 gamma = 0.39046 trial = 0.26879 opt step = 0.45938 (harmonic = 0.45938) maximal distance =0.01714445 next E = -689.200460 (d E = -0.01436) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.5212654E-02 (-0.1902048E+00) number of electron 559.9999950 magnetization augmentation part 35.1192426 magnetization free energy = -0.676995011905E+03 energy without entropy= -0.676995011905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3073568E-02 (-0.3996996E-02) number of electron 559.9999950 magnetization augmentation part 35.1219478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0564 1.0564 free energy = -0.676998085473E+03 energy without entropy= -0.676998085473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3193952E-03 (-0.9383434E-04) number of electron 559.9999950 magnetization augmentation part 35.1219478 magnetization free energy = -0.676997766078E+03 energy without entropy= -0.676997766078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5088 2 -35.5088 3 -35.2200 4 -35.2200 5 -35.0797 6 -35.0797 7 -35.0797 8 -35.0797 9 -39.1706 10 -39.6230 11 -39.0447 12 -39.0447 13 -39.0173 14 -39.0174 15 -39.0173 16 -39.0174 17 -95.0919 18 -95.0919 19 -95.0919 20 -95.0919 21 -94.8813 22 -94.8813 23 -94.8813 24 -94.8813 25 -93.8996 26 -93.8996 27 -93.5472 28 -93.5472 29 -93.2881 30 -93.2881 31 -93.2881 32 -93.2881 33 -74.4233 34 -74.4232 35 -74.4233 36 -74.4232 37 -74.5512 38 -74.5512 39 -74.5512 40 -74.5512 41 -74.6052 42 -74.6052 43 -74.6052 44 -74.6052 45 -74.7652 46 -74.7652 47 -74.7652 48 -74.7652 49 -74.6157 50 -74.6157 51 -74.6157 52 -74.6157 53 -74.5328 54 -74.5328 55 -74.5328 56 -74.5328 57 -74.6554 58 -74.6554 59 -74.6554 60 -74.6554 61 -74.2127 62 -74.2126 63 -74.2127 64 -74.2126 65 -75.5846 66 -75.5846 67 -75.0587 68 -75.0587 69 -75.2194 70 -75.2194 71 -75.2194 72 -75.2194 73 -74.7838 74 -74.7838 75 -74.7838 76 -74.7838 77 -75.2467 78 -75.2467 79 -75.2467 80 -75.2467 81 -75.0914 82 -75.0914 83 -75.0914 84 -75.0914 85 -75.0424 86 -75.0424 87 -38.9291 88 -38.9291 89 -39.3706 90 -39.3706 91 -38.1445 92 -38.1445 93 -39.0933 94 -39.0933 95 -38.2980 96 -38.2979 97 -38.2980 98 -38.2979 99 -38.8594 100 -38.8594 101 -38.8594 102 -38.8594 103 -38.1663 104 -38.1662 105 -38.1663 106 -38.1662 107 -38.5115 108 -38.5114 109 -38.5115 110 -38.5114 111 -38.8721 112 -38.8721 113 -38.8721 114 -38.8721 115 -38.9749 116 -38.9749 117 -38.9749 118 -38.9749 119 -38.6207 120 -38.6207 121 -38.6207 122 -38.6207 123 -38.3512 124 -38.3511 125 -38.3512 126 -38.3511 127 -38.5351 128 -38.5351 129 -38.7439 130 -38.7439 E-fermi : -0.3125 XC(G=0): -8.5213 alpha+bet : -7.6944 Fermi energy: -0.3124829550 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2264 2.00000 2 -28.2264 2.00000 3 -27.9517 2.00000 4 -27.9516 2.00000 5 -27.8077 2.00000 6 -27.8077 2.00000 7 -27.8015 2.00000 8 -27.8015 2.00000 9 -23.5216 2.00000 10 -23.5130 2.00000 11 -23.4526 2.00000 12 -23.4503 2.00000 13 -23.3004 2.00000 14 -23.2926 2.00000 15 -23.2376 2.00000 16 -23.2317 2.00000 17 -20.3129 2.00000 18 -20.2977 2.00000 19 -20.0236 2.00000 20 -20.0028 2.00000 21 -19.9734 2.00000 22 -19.9534 2.00000 23 -19.9308 2.00000 24 -19.9268 2.00000 25 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2.13592 -0.00000 5.67405 0.029719 0.000000 0.013126 16.68833 -0.00000 3.67547 -0.029719 0.000000 -0.013126 23.19871 6.33994 1.06004 0.018404 -0.013899 0.022206 15.35719 6.33994 8.09073 -0.018404 -0.013899 -0.022206 5.49136 1.79483 8.19010 -0.018404 0.013899 -0.022206 13.33288 1.79483 1.15942 0.018404 0.013899 0.022206 20.26355 3.80953 8.58022 0.028404 0.022140 -0.018757 18.29235 3.80953 0.57056 -0.028404 0.022140 0.018757 8.42652 4.32524 0.66993 -0.028404 -0.022140 0.018757 10.39772 4.32524 8.67959 0.028404 -0.022140 -0.018757 20.75608 4.28483 3.80027 0.030501 -0.005238 0.038049 17.79982 4.28483 5.35051 -0.030501 -0.005238 -0.038049 7.93399 3.84994 5.44988 -0.030501 0.005238 -0.038049 10.89025 3.84994 3.89964 0.030501 0.005238 0.038049 20.59959 5.13814 6.06238 0.028639 0.008533 0.022263 17.95631 5.13814 3.08839 -0.028639 0.008533 -0.022263 8.09048 2.99662 3.18777 -0.028639 -0.008533 -0.022263 10.73377 2.99662 6.16175 0.028639 -0.008533 0.022263 20.71719 6.69478 4.17554 -0.002740 0.010046 0.027041 17.83871 6.69478 4.97524 0.002740 0.010046 -0.027041 7.97288 1.43999 5.07461 0.002740 -0.010046 -0.027041 10.85136 1.43999 4.27491 -0.002740 -0.010046 0.027041 20.23247 1.41000 8.99867 -0.002314 -0.035438 -0.065041 18.32343 1.41000 0.15210 0.002314 -0.035438 0.065041 8.45760 6.72477 0.25147 0.002314 0.035438 0.065041 10.36664 6.72477 9.09804 -0.002314 0.035438 -0.065041 21.14077 2.99525 1.31627 -0.008180 0.018494 -0.010327 17.41513 2.99525 7.83450 0.008180 0.018494 0.010327 7.54930 5.13952 7.93387 0.008180 -0.018494 0.010327 11.27494 5.13952 1.41565 -0.008180 -0.018494 -0.010327 22.65632 5.43307 4.80586 -0.088294 0.011373 0.036609 15.89958 5.43307 4.34492 0.088294 0.011373 -0.036609 6.03375 2.70169 4.44429 0.088294 -0.011373 -0.036609 12.79049 2.70169 4.90523 -0.088294 -0.011373 0.036609 3.39451 2.69594 0.12849 0.037662 -0.011321 0.021812 15.42973 2.69594 9.22103 -0.037662 -0.011321 -0.021812 25.29556 5.43882 9.12166 -0.037662 0.011321 -0.021812 13.26034 5.43882 0.02911 0.037662 0.011321 0.021812 0.83246 -0.00000 2.08637 0.033421 0.000000 0.007757 17.99179 -0.00000 7.26315 -0.033421 0.000000 -0.007757 9.86498 -0.00000 6.66338 -0.054286 0.000000 0.107774 8.95927 -0.00000 2.68614 0.054286 0.000000 -0.107774 3.60530 2.82005 6.14795 0.006159 -0.002547 0.020366 15.21894 2.82005 3.20157 -0.006159 -0.002547 -0.020366 25.08477 5.31471 3.10220 -0.006159 0.002547 -0.020366 13.47113 5.31471 6.04857 0.006159 0.002547 0.020366 20.19287 5.88364 1.48848 -0.043612 -0.046365 0.081481 18.36303 5.88364 7.66230 0.043612 -0.046365 -0.081481 8.49720 2.25112 7.76167 0.043612 0.046365 -0.081481 10.32704 2.25112 1.58785 -0.043612 0.046365 0.081481 19.55369 2.17490 6.19837 0.042845 0.019293 -0.070422 19.00221 2.17490 2.95240 -0.042845 0.019293 0.070422 9.13639 5.95987 3.05178 -0.042845 -0.019293 0.070422 9.68786 5.95987 6.29774 0.042845 -0.019293 -0.070422 3.57026 3.02002 3.21836 0.026495 -0.125383 -0.029860 15.25399 3.02002 6.13116 -0.026495 -0.125383 0.029860 25.11982 5.11474 6.03178 -0.026495 0.125383 0.029860 13.43608 5.11474 3.11899 0.026495 0.125383 -0.029860 12.12940 -0.00000 7.91721 -0.022769 0.000000 -0.026121 6.69484 -0.00000 1.43230 0.022769 0.000000 0.026121 1.81660 -0.00000 1.96176 -0.141355 0.000000 0.062575 17.00765 -0.00000 7.38776 0.141355 0.000000 -0.062575 0.74452 -0.00000 3.06178 -0.078951 0.000000 -0.103205 18.07972 -0.00000 6.28774 0.078951 0.000000 0.103205 10.80461 -0.00000 7.00580 0.044660 0.000000 0.155059 8.01963 -0.00000 2.34372 -0.044660 0.000000 -0.155059 9.32906 -0.00000 7.47978 0.065891 0.000000 -0.214340 9.49518 -0.00000 1.86974 -0.065891 0.000000 0.214340 4.22874 2.48031 6.86321 -0.011341 0.009662 -0.045777 14.59550 2.48031 2.48631 0.011341 0.009662 0.045777 24.46133 5.65446 2.38694 0.011341 -0.009662 0.045777 14.09457 5.65446 6.76383 -0.011341 -0.009662 -0.045777 3.05158 2.04956 5.88464 -0.009331 -0.053910 -0.013112 15.77266 2.04956 3.46488 0.009331 -0.053910 0.013112 25.63849 6.08521 3.36551 0.009331 0.053910 0.013112 12.91741 6.08521 5.78527 -0.009331 0.053910 -0.013112 21.14282 5.86691 1.20932 0.023675 0.033147 -0.079745 17.41308 5.86691 7.94146 -0.023675 0.033147 0.079745 7.54725 2.26785 8.04083 -0.023675 -0.033147 0.079745 11.27699 2.26785 1.30869 0.023675 -0.033147 -0.079745 20.21505 6.36617 2.34789 0.053753 -0.028484 -0.050008 18.34085 6.36617 6.80288 -0.053753 -0.028484 0.050008 8.47502 1.76860 6.90225 -0.053753 0.028484 0.050008 10.34922 1.76860 2.44726 0.053753 0.028484 -0.050008 20.35901 1.83249 5.75610 -0.071294 0.042595 0.015492 18.19689 1.83249 3.39468 0.071294 0.042595 -0.015492 8.33106 6.30227 3.49405 0.071294 -0.042595 -0.015492 10.49318 6.30227 5.85547 -0.071294 -0.042595 0.015492 19.38226 1.55863 6.93771 0.031278 -0.012694 0.034390 19.17363 1.55863 2.21306 -0.031278 -0.012694 -0.034390 9.30781 6.57613 2.31243 -0.031278 0.012694 -0.034390 9.51644 6.57613 7.03709 0.031278 0.012694 0.034390 3.69494 2.04150 3.13538 -0.007578 0.092374 0.001176 15.12930 2.04150 6.21414 0.007578 0.092374 -0.001176 24.99513 6.09327 6.11477 0.007578 -0.092374 -0.001176 13.56077 6.09327 3.03600 -0.007578 -0.092374 0.001176 22.46563 3.20169 2.52112 0.003507 0.013233 0.025606 16.09026 3.20169 6.62965 -0.003507 0.013233 -0.025606 6.22444 4.93307 6.72902 -0.003507 -0.013233 -0.025606 12.59981 4.93307 2.62049 0.003507 -0.013233 0.025606 13.07448 -0.00000 7.61689 0.050690 0.000000 -0.007708 5.74977 -0.00000 1.73263 -0.050690 0.000000 0.007708 12.11245 -0.00000 8.89683 -0.027456 0.000000 0.021514 6.71180 -0.00000 0.45269 0.027456 0.000000 -0.021514 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1987434770 eV energy without entropy= -689.1987434770 energy(sigma->0) = -689.19874348 d Force = 0.1569416E-02[-0.117E-02, 0.431E-02] d Energy = 0.1508636E-02 0.608E-04 d Force = 0.2863024E+01[ 0.287E+01, 0.286E+01] d Ewald = 0.3970371E+01-0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2063641E-02 (-0.2775199E+00) number of electron 559.9999949 magnetization augmentation part 35.1181085 magnetization free energy = -0.677000149114E+03 energy without entropy= -0.677000149114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4107180E-02 (-0.5708312E-02) number of electron 559.9999949 magnetization augmentation part 35.1204413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 1.0211 free energy = -0.677004256295E+03 energy without entropy= -0.677004256295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.5491583E-03 (-0.1384019E-03) number of electron 559.9999949 magnetization augmentation part 35.1204413 magnetization free energy = -0.677003707136E+03 energy without entropy= -0.677003707136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5093 2 -35.5093 3 -35.2225 4 -35.2225 5 -35.0784 6 -35.0784 7 -35.0784 8 -35.0784 9 -39.1690 10 -39.6161 11 -39.0466 12 -39.0466 13 -39.0192 14 -39.0192 15 -39.0192 16 -39.0192 17 -95.0947 18 -95.0947 19 -95.0947 20 -95.0947 21 -94.8838 22 -94.8838 23 -94.8838 24 -94.8838 25 -93.8970 26 -93.8970 27 -93.5464 28 -93.5464 29 -93.2854 30 -93.2854 31 -93.2854 32 -93.2854 33 -74.4302 34 -74.4302 35 -74.4302 36 -74.4302 37 -74.5619 38 -74.5619 39 -74.5619 40 -74.5619 41 -74.6030 42 -74.6030 43 -74.6030 44 -74.6030 45 -74.7663 46 -74.7663 47 -74.7663 48 -74.7663 49 -74.6260 50 -74.6260 51 -74.6260 52 -74.6260 53 -74.5315 54 -74.5315 55 -74.5315 56 -74.5315 57 -74.6562 58 -74.6562 59 -74.6562 60 -74.6562 61 -74.2045 62 -74.2044 63 -74.2045 64 -74.2044 65 -75.5819 66 -75.5819 67 -75.0398 68 -75.0398 69 -75.2180 70 -75.2180 71 -75.2180 72 -75.2180 73 -74.7841 74 -74.7841 75 -74.7841 76 -74.7841 77 -75.2513 78 -75.2513 79 -75.2513 80 -75.2513 81 -75.0917 82 -75.0917 83 -75.0917 84 -75.0917 85 -75.0453 86 -75.0453 87 -38.9468 88 -38.9468 89 -39.3814 90 -39.3814 91 -38.1246 92 -38.1246 93 -39.1032 94 -39.1032 95 -38.3071 96 -38.3070 97 -38.3071 98 -38.3070 99 -38.8529 100 -38.8529 101 -38.8529 102 -38.8529 103 -38.1647 104 -38.1646 105 -38.1647 106 -38.1646 107 -38.5221 108 -38.5221 109 -38.5221 110 -38.5221 111 -38.8941 112 -38.8941 113 -38.8941 114 -38.8941 115 -38.9811 116 -38.9811 117 -38.9811 118 -38.9811 119 -38.6313 120 -38.6313 121 -38.6313 122 -38.6313 123 -38.3496 124 -38.3495 125 -38.3496 126 -38.3495 127 -38.5373 128 -38.5373 129 -38.7438 130 -38.7438 E-fermi : -0.3182 XC(G=0): -8.5215 alpha+bet : -7.6947 Fermi energy: -0.3181530299 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2268 2.00000 2 -28.2268 2.00000 3 -27.9541 2.00000 4 -27.9540 2.00000 5 -27.8064 2.00000 6 -27.8064 2.00000 7 -27.8003 2.00000 8 -27.8002 2.00000 9 -23.5214 2.00000 10 -23.5129 2.00000 11 -23.4527 2.00000 12 -23.4504 2.00000 13 -23.2886 2.00000 14 -23.2806 2.00000 15 -23.2253 2.00000 16 -23.2193 2.00000 17 -20.3233 2.00000 18 -20.3080 2.00000 19 -20.0190 2.00000 20 -19.9986 2.00000 21 -19.9856 2.00000 22 -19.9649 2.00000 23 -19.9314 2.00000 24 -19.9273 2.00000 25 -19.9108 2.00000 26 -19.8973 2.00000 27 -19.8291 2.00000 28 -19.8277 2.00000 29 -19.7615 2.00000 30 -19.7610 2.00000 31 -19.7018 2.00000 32 -19.6980 2.00000 33 -19.6456 2.00000 34 -19.6303 2.00000 35 -19.6154 2.00000 36 -19.5795 2.00000 37 -19.4214 2.00000 38 -19.4144 2.00000 39 -19.3480 2.00000 40 -19.3386 2.00000 41 -19.2954 2.00000 42 -19.2917 2.00000 43 -19.2476 2.00000 44 -19.2474 2.00000 45 -19.2452 2.00000 46 -19.2450 2.00000 47 -19.1987 2.00000 48 -19.1851 2.00000 49 -19.1758 2.00000 50 -19.1579 2.00000 51 -19.1206 2.00000 52 -19.1119 2.00000 53 -19.0840 2.00000 54 -19.0602 2.00000 55 -19.0579 2.00000 56 -19.0383 2.00000 57 -19.0125 2.00000 58 -19.0101 2.00000 59 -18.9996 2.00000 60 -18.9851 2.00000 61 -18.9414 2.00000 62 -18.9275 2.00000 63 -13.5491 2.00000 64 -13.5479 2.00000 65 -13.0767 2.00000 66 -13.0756 2.00000 67 -13.0246 2.00000 68 -13.0234 2.00000 69 -12.8993 2.00000 70 -12.8975 2.00000 71 -11.7448 2.00000 72 -11.7445 2.00000 73 -11.7231 2.00000 74 -11.7212 2.00000 75 -11.6996 2.00000 76 -11.6994 2.00000 77 -11.4866 2.00000 78 -11.4857 2.00000 79 -11.4562 2.00000 80 -11.4524 2.00000 81 -11.4432 2.00000 82 -11.4419 2.00000 83 -11.3873 2.00000 84 -11.3813 2.00000 85 -11.3490 2.00000 86 -11.3438 2.00000 87 -11.3164 2.00000 88 -11.3144 2.00000 89 -11.2968 2.00000 90 -11.2960 2.00000 91 -11.2959 2.00000 92 -11.2926 2.00000 93 -11.2803 2.00000 94 -11.2797 2.00000 95 -9.6120 2.00000 96 -9.4386 2.00000 97 -9.3792 2.00000 98 -9.3102 2.00000 99 -9.2077 2.00000 100 -9.0222 2.00000 101 -9.0088 2.00000 102 -8.8602 2.00000 103 -8.2165 2.00000 104 -8.1654 2.00000 105 -7.9200 2.00000 106 -7.9019 2.00000 107 -7.8927 2.00000 108 -7.8553 2.00000 109 -7.7906 2.00000 110 -7.7524 2.00000 111 -7.7419 2.00000 112 -7.6850 2.00000 113 -7.6556 2.00000 114 -7.6379 2.00000 115 -7.6257 2.00000 116 -7.6147 2.00000 117 -7.5828 2.00000 118 -7.5728 2.00000 119 -7.5139 2.00000 120 -7.4954 2.00000 121 -7.3815 2.00000 122 -7.3523 2.00000 123 -7.2647 2.00000 124 -7.1519 2.00000 125 -7.1468 2.00000 126 -7.1256 2.00000 127 -7.1102 2.00000 128 -7.0506 2.00000 129 -6.9501 2.00000 130 -6.8790 2.00000 131 -6.7606 2.00000 132 -6.7521 2.00000 133 -6.7471 2.00000 134 -6.7111 2.00000 135 -6.6661 2.00000 136 -6.6396 2.00000 137 -6.5817 2.00000 138 -6.5084 2.00000 139 -6.4923 2.00000 140 -6.4107 2.00000 141 -6.3984 2.00000 142 -6.3620 2.00000 143 -6.2727 2.00000 144 -6.2632 2.00000 145 -6.1325 2.00000 146 -6.1076 2.00000 147 -5.9293 2.00000 148 -5.8864 2.00000 149 -5.5474 2.00000 150 -5.4813 2.00000 151 -5.4526 2.00000 152 -5.4187 2.00000 153 -5.3639 2.00000 154 -5.2798 2.00000 155 -5.0990 2.00000 156 -5.0240 2.00000 157 -4.9804 2.00000 158 -4.8207 2.00000 159 -4.8148 2.00000 160 -4.7683 2.00000 161 -4.7035 2.00000 162 -4.5727 2.00000 163 -4.5657 2.00000 164 -4.5636 2.00000 165 -4.4000 2.00000 166 -4.3926 2.00000 167 -4.2238 2.00000 168 -4.2034 2.00000 169 -3.9136 2.00000 170 -3.7949 2.00000 171 -3.7768 2.00000 172 -3.7663 2.00000 173 -3.6698 2.00000 174 -3.6333 2.00000 175 -3.6310 2.00000 176 -3.6163 2.00000 177 -3.6084 2.00000 178 -3.5976 2.00000 179 -3.5303 2.00000 180 -3.5294 2.00000 181 -3.5151 2.00000 182 -3.4550 2.00000 183 -3.4004 2.00000 184 -3.3824 2.00000 185 -3.3667 2.00000 186 -3.3555 2.00000 187 -3.3133 2.00000 188 -3.2561 2.00000 189 -3.2418 2.00000 190 -3.2054 2.00000 191 -3.1714 2.00000 192 -3.1491 2.00000 193 -3.1349 2.00000 194 -3.1192 2.00000 195 -3.0909 2.00000 196 -3.0220 2.00000 197 -2.9953 2.00000 198 -2.9818 2.00000 199 -2.9546 2.00000 200 -2.9035 2.00000 201 -2.8969 2.00000 202 -2.8024 2.00000 203 -2.7630 2.00000 204 -2.7540 2.00000 205 -2.7395 2.00000 206 -2.7112 2.00000 207 -2.6980 2.00000 208 -2.6482 2.00000 209 -2.5691 2.00000 210 -2.5346 2.00000 211 -2.4829 2.00000 212 -2.4359 2.00000 213 -2.4280 2.00000 214 -2.3921 2.00000 215 -2.3101 2.00000 216 -2.2793 2.00000 217 -2.2205 2.00000 218 -2.1968 2.00000 219 -2.1925 2.00000 220 -2.0815 2.00000 221 -2.0607 2.00000 222 -2.0412 2.00000 223 -1.9823 2.00000 224 -1.9498 2.00000 225 -1.9317 2.00000 226 -1.9314 2.00000 227 -1.9087 2.00000 228 -1.8862 2.00000 229 -1.8234 2.00000 230 -1.7356 2.00000 231 -1.7318 2.00000 232 -1.6995 2.00000 233 -1.6842 2.00000 234 -1.6457 2.00000 235 -1.6402 2.00000 236 -1.6025 2.00000 237 -1.5097 2.00000 238 -1.4709 2.00000 239 -1.4465 2.00000 240 -1.4324 2.00000 241 -1.4125 2.00000 242 -1.4005 2.00000 243 -1.3539 2.00000 244 -1.3290 2.00000 245 -1.2913 2.00000 246 -1.2776 2.00000 247 -1.2672 2.00000 248 -1.2306 2.00000 249 -1.2238 2.00000 250 -1.1981 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0.282E-10 -.311E-11 -.565E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28373 -0.00000 3.87575 0.072752 -0.000000 -0.009389 5.54661 -0.00000 5.47446 -0.072752 -0.000000 0.009389 2.90570 -0.00000 8.80134 0.041277 -0.000000 -0.010772 15.92464 -0.00000 0.54887 -0.041277 -0.000000 0.010772 22.80328 4.99680 7.81411 0.008028 0.011148 0.004512 15.76569 4.99680 1.33616 -0.008028 0.011148 -0.004512 5.89637 3.13326 1.43612 -0.008028 -0.011148 -0.004512 12.93397 3.13326 7.91408 0.008028 -0.011148 0.004512 9.41517 -0.00000 4.67510 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.48051 4.06503 4.72509 0.000000 -0.000000 0.000000 14.34983 4.06503 4.62512 0.000000 -0.000000 0.000000 19.51506 4.03816 2.17818 0.004235 0.028943 -0.012741 19.05391 4.03816 6.97209 -0.004235 0.028943 0.012741 9.18459 4.09190 7.07206 -0.004235 -0.028943 0.012741 9.64575 4.09190 2.27815 0.004235 -0.028943 -0.012741 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2.45026 0.050881 -0.000785 -0.009916 20.36467 1.83308 5.75222 -0.018216 0.025053 -0.017913 18.20430 1.83308 3.39805 0.018216 0.025053 0.017913 8.33499 6.29698 3.49802 0.018216 -0.025053 0.017913 10.49535 6.29698 5.85219 -0.018216 -0.025053 -0.017913 19.39625 1.55655 6.93756 0.026155 -0.019646 0.050926 19.17271 1.55655 2.21271 -0.026155 -0.019646 -0.050926 9.30340 6.57351 2.31268 -0.026155 0.019646 -0.050926 9.52694 6.57351 7.03753 0.026155 0.019646 0.050926 3.69592 2.04020 3.13519 -0.006116 0.071402 -0.002722 15.13443 2.04020 6.21502 0.006116 0.071402 0.002722 25.00374 6.08986 6.11505 0.006116 -0.071402 0.002722 13.56523 6.08986 3.03522 -0.006116 -0.071402 -0.002722 22.47364 3.20079 2.52093 0.009368 0.009069 0.025002 16.09533 3.20079 6.62934 -0.009368 0.009069 -0.025002 6.22602 4.92927 6.72931 -0.009368 -0.009069 -0.025002 12.60432 4.92927 2.62090 0.009368 -0.009069 0.025002 13.08025 -0.00000 7.61938 0.065262 -0.000000 -0.011876 5.75009 -0.00000 1.73083 -0.065262 -0.000000 0.011876 12.11596 -0.00000 8.89788 -0.023201 -0.000000 0.028481 6.71438 -0.00000 0.45233 0.023201 -0.000000 -0.028481 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2080069864 eV energy without entropy= -689.2080069864 energy(sigma->0) = -689.20800699 d Force = 0.8205866E-02[ 0.594E-02, 0.105E-01] d Energy = 0.9263509E-02-0.106E-02 d Force = 0.2433757E+01[ 0.245E+01, 0.241E+01] d Ewald = 0.3791047E+01-0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009264 1 .order -0.009935 -0.011912 -0.007958 (g-gl).g = 0.444E-01 g.g = 0.403E-01 gl.gl = 0.601E-01 g(Force) = 0.387E-01 g(Stress)= 0.161E-02 ortho =-0.199E-02 gamma = 0.73863 trial = 0.30691 opt step = 0.92460 (harmonic = 0.92460) maximal distance =0.02788555 next E = -689.216686 (d E = -0.01794) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1588959E-01 (-0.1128985E+01) number of electron 559.9999948 magnetization augmentation part 35.1124913 magnetization free energy = -0.676988366710E+03 energy without entropy= -0.676988366710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1704531E-01 (-0.2346962E-01) number of electron 559.9999948 magnetization augmentation part 35.1180727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 0.9915 free energy = -0.677005412017E+03 energy without entropy= -0.677005412017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2228745E-02 (-0.6029721E-03) number of electron 559.9999948 magnetization augmentation part 35.1159286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 0.9868 2.0306 free energy = -0.677003183273E+03 energy without entropy= -0.677003183273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5755973E-03 (-0.4872409E-03) number of electron 559.9999948 magnetization augmentation part 35.1159286 magnetization free energy = -0.677002607675E+03 energy without entropy= -0.677002607675E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5088 2 -35.5088 3 -35.2231 4 -35.2231 5 -35.0742 6 -35.0742 7 -35.0742 8 -35.0742 9 -39.1548 10 -39.5990 11 -39.0604 12 -39.0604 13 -39.0265 14 -39.0265 15 -39.0265 16 -39.0265 17 -95.1003 18 -95.1003 19 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6.08125 3.36901 -0.023564 0.041612 -0.021620 12.93294 6.08125 5.78025 0.023564 0.041612 0.021620 21.16826 5.85364 1.20083 0.017207 0.030356 -0.084654 17.42702 5.85364 7.94843 -0.017207 0.030356 0.084654 7.55068 2.26694 8.04959 -0.017207 -0.030356 0.084654 11.29193 2.26694 1.30200 0.017207 -0.030356 -0.084654 20.26403 6.34953 2.35511 0.044240 0.057913 0.069430 18.33124 6.34953 6.79415 -0.044240 0.057913 -0.069430 8.45491 1.77106 6.89531 -0.044240 -0.057913 -0.069430 10.38770 1.77106 2.45628 0.044240 -0.057913 0.069430 20.37605 1.83425 5.74441 0.091117 -0.009825 -0.090113 18.21922 1.83425 3.40485 -0.091117 -0.009825 0.090113 8.34289 6.28634 3.50601 -0.091117 0.009825 0.090113 10.49972 6.28634 5.84558 0.091117 0.009825 -0.090113 19.42442 1.55236 6.93724 0.019093 -0.028955 0.078778 19.17085 1.55236 2.21202 -0.019093 -0.028955 -0.078778 9.29452 6.56822 2.31319 -0.019093 0.028955 -0.078778 9.54809 6.56822 7.03840 0.019093 0.028955 0.078778 3.69787 2.03758 3.13481 -0.001575 0.018221 -0.011854 15.14474 2.03758 6.21678 0.001575 0.018221 0.011854 25.02107 6.08300 6.11562 0.001575 -0.018221 0.011854 13.57420 6.08300 3.03364 -0.001575 -0.018221 -0.011854 22.48974 3.19897 2.52055 0.024644 0.000658 0.026093 16.10553 3.19897 6.62870 -0.024644 0.000658 -0.026093 6.22920 4.92161 6.72987 -0.024644 -0.000658 -0.026093 12.61341 4.92161 2.62172 0.024644 -0.000658 0.026093 13.09186 -0.00000 7.62438 0.093743 -0.000000 -0.019077 5.75075 -0.00000 1.72722 -0.093743 -0.000000 0.019077 12.12303 -0.00000 8.89998 -0.013909 -0.000000 0.038951 6.71958 -0.00000 0.45161 0.013909 -0.000000 -0.038951 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2134619221 eV energy without entropy= -689.2134619221 energy(sigma->0) = -689.21346192 d Force = 0.4677902E-03[-0.110E-01, 0.119E-01] d Energy = 0.5454936E-02-0.499E-02 d Force = 0.5003107E+01[ 0.508E+01, 0.492E+01] d Ewald = 0.7743874E+01-0.274E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2004875E-03 (-0.1154363E+00) number of electron 559.9999948 magnetization augmentation part 35.1179099 magnetization free energy = -0.677003383760E+03 energy without entropy= -0.677003383760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1693782E-02 (-0.2285083E-02) number of electron 559.9999948 magnetization augmentation part 35.1170019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 0.9663 free energy = -0.677005077542E+03 energy without entropy= -0.677005077542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2589763E-03 (-0.4877501E-04) number of electron 559.9999948 magnetization augmentation part 35.1170019 magnetization free energy = -0.677004818566E+03 energy without entropy= -0.677004818566E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5081 2 -35.5081 3 -35.2237 4 -35.2237 5 -35.0752 6 -35.0752 7 -35.0752 8 -35.0752 9 -39.1548 10 -39.6040 11 -39.0589 12 -39.0589 13 -39.0282 14 -39.0283 15 -39.0282 16 -39.0283 17 -95.0997 18 -95.0997 19 -95.0997 20 -95.0997 21 -94.8973 22 -94.8973 23 -94.8973 24 -94.8973 25 -93.8865 26 -93.8865 27 -93.5430 28 -93.5430 29 -93.2799 30 -93.2799 31 -93.2799 32 -93.2799 33 -74.4437 34 -74.4437 35 -74.4437 36 -74.4437 37 -74.5744 38 -74.5744 39 -74.5744 40 -74.5744 41 -74.5995 42 -74.5995 43 -74.5995 44 -74.5995 45 -74.7689 46 -74.7689 47 -74.7689 48 -74.7689 49 -74.6449 50 -74.6449 51 -74.6449 52 -74.6449 53 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7.1048 0.00000 297 7.1717 0.00000 298 7.2178 0.00000 299 7.2569 0.00000 300 7.3876 0.00000 301 7.4949 0.00000 302 7.5035 0.00000 303 7.5331 0.00000 304 7.5722 0.00000 305 7.5863 0.00000 306 7.6339 0.00000 307 7.6505 0.00000 308 7.6514 0.00000 309 7.7063 0.00000 310 7.7767 0.00000 311 7.8085 0.00000 312 7.8129 0.00000 313 7.8390 0.00000 314 7.8764 0.00000 315 7.9410 0.00000 316 7.9776 0.00000 317 7.9923 0.00000 318 7.9990 0.00000 319 8.0273 0.00000 320 8.0280 0.00000 321 8.0479 0.00000 322 8.0549 0.00000 323 8.1158 0.00000 324 8.1696 0.00000 325 8.2144 0.00000 326 8.2556 0.00000 327 8.2804 0.00000 328 8.3189 0.00000 329 8.3252 0.00000 330 8.3976 0.00000 331 8.4644 0.00000 332 8.4745 0.00000 333 8.4982 0.00000 334 8.5159 0.00000 335 8.5584 0.00000 336 8.5629 0.00000 337 8.5925 0.00000 338 8.5933 0.00000 339 8.6001 0.00000 340 8.6077 0.00000 341 8.6941 0.00000 342 8.6997 0.00000 343 8.7488 0.00000 344 8.8278 0.00000 345 8.8316 0.00000 346 8.8385 0.00000 347 8.8519 0.00000 348 8.8621 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7.62278 0.083641 0.000000 -0.015811 5.75054 -0.00000 1.72837 -0.083641 0.000000 0.015811 12.12077 -0.00000 8.89931 -0.016058 0.000000 0.035368 6.71791 -0.00000 0.45184 0.016058 0.000000 -0.035368 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2135948028 eV energy without entropy= -689.2135948028 energy(sigma->0) = -689.21359480 d Force = 0.1922648E-02[ 0.316E-03, 0.353E-02] d Energy = 0.1328807E-03 0.179E-02 d Force =-0.1631133E+01[-0.162E+01,-0.164E+01] d Ewald =-0.2502887E+01 0.872E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.8189747E-02 (-0.3422166E+00) number of electron 559.9999947 magnetization augmentation part 35.1175535 magnetization free energy = -0.677013267289E+03 energy without entropy= -0.677013267289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5345651E-02 (-0.7411032E-02) number of electron 559.9999947 magnetization augmentation part 35.1129772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0545 1.0545 free energy = -0.677018612940E+03 energy without entropy= -0.677018612940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1009558E-02 (-0.2199419E-03) number of electron 559.9999947 magnetization augmentation part 35.1149476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 1.0013 1.9755 free energy = -0.677017603382E+03 energy without entropy= -0.677017603382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) 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-.107E-05 0.809E+02 0.135E+02 0.120E-12 -.891E+02 -.409E+00 0.000E+00 0.815E+01 0.686E-03 0.231E-08 -.870E-03 ----------------------------------------------------------------------------------------------- 0.437E-10 -.695E-10 -.671E-09 -.137E-12 -.146E-12 0.625E-12 -.799E-14 -.555E-14 0.888E-14 -.176E-10 -.302E-10 0.798E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29727 -0.00000 3.87164 0.068701 -0.000000 -0.001048 5.54992 -0.00000 5.47796 -0.068701 -0.000000 0.001048 2.90580 -0.00000 8.79876 0.030463 -0.000000 -0.005969 15.94139 -0.00000 0.55083 -0.030463 -0.000000 0.005969 22.82449 4.98937 7.81082 0.015378 0.011494 0.005994 15.78180 4.98937 1.33320 -0.015378 0.011494 -0.005994 5.90225 3.12850 1.43599 -0.015378 -0.011494 -0.005994 12.94494 3.12850 7.91361 0.015378 -0.011494 0.005994 9.42360 -0.00000 4.67480 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.48382 4.05894 4.72619 0.000000 -0.000000 0.000000 14.36337 4.05894 4.62340 0.000000 -0.000000 0.000000 19.53561 4.03394 2.17333 -0.001708 0.014661 0.005374 19.07068 4.03394 6.97068 0.001708 0.014661 -0.005374 9.19113 4.08393 7.07347 0.001708 -0.014661 -0.005374 9.65606 4.08393 2.27612 -0.001708 -0.014661 0.005374 21.19191 5.34978 4.70907 0.008416 0.011504 0.037054 17.41438 5.34978 4.43494 -0.008416 0.011504 -0.037054 7.53483 2.76809 4.53773 -0.008416 -0.011504 -0.037054 11.31236 2.76809 4.81187 0.008416 -0.011504 0.037054 16.92592 2.73499 9.21983 -0.009893 -0.028566 -0.003278 21.68037 2.73499 -0.07582 0.009893 -0.028566 0.003278 11.80082 5.38288 0.02697 0.009893 0.028566 0.003278 7.04637 5.38288 9.32263 -0.009893 0.028566 -0.003278 3.94282 -0.00000 2.54928 -0.022161 -0.000000 -0.034114 14.90437 -0.00000 6.80032 0.022161 -0.000000 0.034114 2.14180 -0.00000 5.66389 0.026250 -0.000000 0.018036 16.70539 -0.00000 3.68571 -0.026250 -0.000000 -0.018036 23.23549 6.32515 1.05212 0.008679 -0.019120 0.015054 15.37080 6.32515 8.09190 -0.008679 -0.019120 -0.015054 5.49125 1.79272 8.19469 -0.008679 0.019120 -0.015054 13.35594 1.79272 1.15491 0.008679 0.019120 0.015054 20.28658 3.81103 8.58060 0.001631 0.000266 -0.031477 18.31971 3.81103 0.56341 -0.001631 0.000266 0.031477 8.44016 4.30684 0.66620 -0.001631 -0.000266 0.031477 10.40703 4.30684 8.68339 0.001631 -0.000266 -0.031477 20.78487 4.26451 3.79901 0.014832 0.050925 0.076624 17.82142 4.26451 5.34500 -0.014832 0.050925 -0.076624 7.94187 3.85337 5.44780 -0.014832 -0.050925 -0.076624 10.90532 3.85337 3.90180 0.014832 -0.050925 0.076624 20.62953 5.13205 6.06082 -0.041325 -0.036621 -0.009774 17.97676 5.13205 3.08319 0.041325 -0.036621 0.009774 8.09722 2.98582 3.18598 0.041325 0.036621 0.009774 10.74998 2.98582 6.16362 -0.041325 0.036621 -0.009774 20.74315 6.67895 4.16481 -0.021675 -0.030940 0.011856 17.86314 6.67895 4.97920 0.021675 -0.030940 -0.011856 7.98359 1.43892 5.08199 0.021675 0.030940 -0.011856 10.86360 1.43892 4.26760 -0.021675 0.030940 0.011856 20.25471 1.40467 8.98577 0.022777 0.128088 -0.016260 18.35158 1.40467 0.15824 -0.022777 0.128088 0.016260 8.47203 6.71320 0.26104 -0.022777 -0.128088 0.016260 10.37516 6.71320 9.08856 0.022777 -0.128088 -0.016260 21.16666 2.98676 1.30824 -0.037858 0.001572 -0.074021 17.43963 2.98676 7.83577 0.037858 0.001572 0.074021 7.56008 5.13111 7.93856 0.037858 -0.001572 0.074021 11.28711 5.13111 1.41103 -0.037858 -0.001572 -0.074021 22.67909 5.42199 4.80375 0.078643 -0.015566 0.005899 15.92720 5.42199 4.34027 -0.078643 -0.015566 -0.005899 6.04765 2.69589 4.44306 -0.078643 0.015566 -0.005899 12.79954 2.69589 4.90654 0.078643 0.015566 0.005899 3.39224 2.69111 0.12935 -0.017033 -0.008867 -0.010057 15.45495 2.69111 9.22025 0.017033 -0.008867 0.010057 25.33450 5.42676 9.11746 0.017033 0.008867 0.010057 13.27179 5.42676 0.02656 -0.017033 0.008867 -0.010057 0.83853 -0.00000 2.07144 -0.056205 -0.000000 -0.004377 18.00866 -0.00000 7.27815 0.056205 -0.000000 0.004377 9.89366 -0.00000 6.66065 0.076666 -0.000000 -0.059698 8.95353 -0.00000 2.68895 -0.076666 -0.000000 0.059698 3.60924 2.80892 6.14886 -0.024029 0.018349 -0.043469 15.23795 2.80892 3.20074 0.024029 0.018349 0.043469 25.11750 5.30895 3.09794 0.024029 -0.018349 0.043469 13.48879 5.30895 6.04607 -0.024029 -0.018349 -0.043469 20.22960 5.87192 1.49223 0.034416 -0.043303 0.004586 18.37669 5.87192 7.65178 -0.034416 -0.043303 -0.004586 8.49714 2.24595 7.75457 -0.034416 0.043303 -0.004586 10.35005 2.24595 1.59502 0.034416 0.043303 0.004586 19.58206 2.16951 6.19236 -0.008938 -0.014545 0.015727 19.02423 2.16951 2.95166 0.008938 -0.014545 -0.015727 9.14468 5.94837 3.05445 0.008938 0.014545 -0.015727 9.70251 5.94837 6.29515 -0.008938 0.014545 0.015727 3.57662 3.01281 3.21632 0.007399 0.050552 0.002994 15.27057 3.01281 6.13327 -0.007399 0.050552 -0.002994 25.15012 5.10506 6.03048 -0.007399 -0.050552 -0.002994 13.45617 5.10506 3.11353 0.007399 -0.050552 0.002994 12.14886 -0.00000 7.91963 0.034976 -0.000000 0.002265 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0.045497 0.025930 0.064728 7.55105 2.26597 8.05152 0.045497 -0.025930 0.064728 11.29614 2.26597 1.29807 -0.045497 -0.025930 -0.064728 20.27446 6.34755 2.35409 0.036054 0.010913 -0.005368 18.33183 6.34755 6.78992 -0.036054 0.010913 0.005368 8.45228 1.77033 6.89271 -0.036054 -0.010913 0.005368 10.39491 1.77033 2.45688 0.036054 -0.010913 -0.005368 20.38237 1.83424 5.73907 -0.013862 0.038541 -0.033245 18.22392 1.83424 3.40495 0.013862 0.038541 0.033245 8.34437 6.28363 3.50774 0.013862 -0.038541 0.033245 10.50282 6.28363 5.84186 -0.013862 -0.038541 -0.033245 19.43275 1.55089 6.93605 0.033196 0.037212 0.013871 19.17354 1.55089 2.20797 -0.033196 0.037212 -0.013871 9.29399 6.56698 2.31076 -0.033196 -0.037212 -0.013871 9.55320 6.56698 7.03884 0.033196 -0.037212 0.013871 3.69845 2.03745 3.13417 0.005724 -0.058271 -0.019608 15.14874 2.03745 6.21542 -0.005724 -0.058271 0.019608 25.02829 6.08042 6.11263 -0.005724 0.058271 0.019608 13.57800 6.08042 3.03138 0.005724 0.058271 -0.019608 22.49713 3.19831 2.51790 0.015775 -0.000492 0.021542 16.10916 3.19831 6.62611 -0.015775 -0.000492 -0.021542 6.22961 4.91956 6.72890 -0.015775 0.000492 -0.021542 12.61758 4.91956 2.62069 0.015775 0.000492 0.021542 13.09701 -0.00000 7.62347 -0.002189 -0.000000 0.006378 5.75018 -0.00000 1.72613 0.002189 -0.000000 -0.006378 12.12512 -0.00000 8.89972 -0.012604 -0.000000 -0.006123 6.72207 -0.00000 0.44988 0.012604 -0.000000 0.006123 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2268384884 eV energy without entropy= -689.2268384884 energy(sigma->0) = -689.22683849 d Force = 0.1076001E-01[ 0.620E-02, 0.153E-01] d Energy = 0.1324369E-01-0.248E-02 d Force =-0.6256352E+01[-0.625E+01,-0.626E+01] d Ewald =-0.5359474E+01-0.897E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013244 1 .order -0.012782 -0.017146 -0.008417 (g-gl).g = 0.318E-01 g.g = 0.422E-01 gl.gl = 0.403E-01 g(Force) = 0.405E-01 g(Stress)= 0.170E-02 ortho = 0.216E-02 gamma = 0.79035 trial = 0.39090 opt step = 0.76787 (harmonic = 0.76787) maximal distance =0.02005565 next E = -689.230435 (d E = -0.01684) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.4149651E-04 (-0.3156995E+00) number of electron 559.9999947 magnetization augmentation part 35.1159922 magnetization free energy = -0.677017644879E+03 energy without entropy= -0.677017644879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4795092E-02 (-0.6793691E-02) number of electron 559.9999947 magnetization augmentation part 35.1114122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 1.0685 free energy = -0.677022439971E+03 energy without entropy= -0.677022439971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.9336252E-03 (-0.1962779E-03) number of electron 559.9999947 magnetization augmentation part 35.1114122 magnetization free energy = -0.677021506346E+03 energy without entropy= -0.677021506346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5201 2 -35.5201 3 -35.2231 4 -35.2231 5 -35.0861 6 -35.0861 7 -35.0861 8 -35.0861 9 -39.1505 10 -39.5556 11 -39.0735 12 -39.0735 13 -39.0300 14 -39.0300 15 -39.0300 16 -39.0300 17 -95.0950 18 -95.0950 19 -95.0950 20 -95.0950 21 -94.8816 22 -94.8816 23 -94.8816 24 -94.8816 25 -93.8873 26 -93.8873 27 -93.5517 28 -93.5517 29 -93.2985 30 -93.2985 31 -93.2985 32 -93.2985 33 -74.4601 34 -74.4601 35 -74.4601 36 -74.4601 37 -74.5552 38 -74.5552 39 -74.5552 40 -74.5552 41 -74.6070 42 -74.6070 43 -74.6070 44 -74.6070 45 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-.989E-08 -.615E-02 ----------------------------------------------------------------------------------------------- -.100E-09 -.184E-09 -.386E-09 -.112E-12 0.396E-12 0.298E-12 -.799E-14 0.142E-13 0.160E-13 0.138E-10 0.406E-10 -.307E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30470 -0.00000 3.86896 0.063052 0.000000 0.004247 5.55069 -0.00000 5.47914 -0.063052 0.000000 -0.004247 2.90593 -0.00000 8.79764 0.018980 0.000000 0.000568 15.94947 -0.00000 0.55046 -0.018980 0.000000 -0.000568 22.83517 4.98611 7.80795 0.017125 0.011019 0.005641 15.78986 4.98611 1.33069 -0.017125 0.011019 -0.005641 5.90504 3.12622 1.43542 -0.017125 -0.011019 -0.005641 12.95035 3.12622 7.91268 0.017125 -0.011019 0.005641 9.42770 -0.00000 4.67405 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.48529 4.05617 4.72642 -0.000000 0.000000 -0.000000 14.37011 4.05617 4.62169 -0.000000 0.000000 -0.000000 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4.91522 6.72815 -0.010880 0.004230 -0.017447 12.62441 4.91522 2.61996 0.010880 0.004230 0.017447 13.10557 -0.00000 7.62414 -0.083300 0.000000 0.026493 5.74982 -0.00000 1.72396 0.083300 0.000000 -0.026493 12.12931 -0.00000 8.90011 -0.009242 0.000000 -0.046587 6.72608 -0.00000 0.44799 0.009242 0.000000 0.046587 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2316863240 eV energy without entropy= -689.2316863240 energy(sigma->0) = -689.23168632 d Force = 0.2021095E-02[-0.193E-02, 0.598E-02] d Energy = 0.4847836E-02-0.283E-02 d Force =-0.6022279E+01[-0.602E+01,-0.603E+01] d Ewald =-0.5148919E+01-0.873E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6768173E-02 (-0.1858585E+00) number of electron 559.9999947 magnetization augmentation part 35.1183834 magnetization free energy = -0.677029208144E+03 energy without entropy= -0.677029208144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2066172E-02 (-0.3621183E-02) number of electron 559.9999947 magnetization augmentation part 35.1133380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0940 1.0940 free energy = -0.677031274316E+03 energy without entropy= -0.677031274316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6227329E-03 (-0.1001198E-03) number of electron 559.9999947 magnetization augmentation part 35.1133380 magnetization free energy = -0.677030651583E+03 energy without entropy= -0.677030651583E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5260 2 -35.5260 3 -35.2248 4 -35.2248 5 -35.0902 6 -35.0902 7 -35.0902 8 -35.0902 9 -39.1473 10 -39.5452 11 -39.0765 12 -39.0765 13 -39.0310 14 -39.0310 15 -39.0310 16 -39.0310 17 -95.0938 18 -95.0938 19 -95.0938 20 -95.0938 21 -94.8742 22 -94.8742 23 -94.8742 24 -94.8742 25 -93.8905 26 -93.8905 27 -93.5531 28 -93.5531 29 -93.3038 30 -93.3038 31 -93.3038 32 -93.3038 33 -74.4498 34 -74.4498 35 -74.4498 36 -74.4498 37 -74.5557 38 -74.5557 39 -74.5557 40 -74.5557 41 -74.6067 42 -74.6067 43 -74.6067 44 -74.6067 45 -74.7674 46 -74.7674 47 -74.7674 48 -74.7674 49 -74.5857 50 -74.5857 51 -74.5857 52 -74.5857 53 -74.5278 54 -74.5278 55 -74.5278 56 -74.5278 57 -74.6711 58 -74.6711 59 -74.6711 60 -74.6711 61 -74.1922 62 -74.1922 63 -74.1922 64 -74.1922 65 -75.5592 66 -75.5592 67 -74.9673 68 -74.9673 69 -75.2128 70 -75.2128 71 -75.2128 72 -75.2128 73 -74.7908 74 -74.7908 75 -74.7908 76 -74.7908 77 -75.2496 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17.43066 5.34167 4.42796 0.008085 -0.001777 0.003423 7.54070 2.76574 4.53490 0.008085 0.001777 0.003423 11.32240 2.76574 4.81081 -0.008085 0.001777 -0.003423 16.94192 2.73404 9.21791 0.026753 -0.135496 0.024538 21.70111 2.73404 -0.08608 -0.026753 -0.135496 -0.024538 11.81115 5.37337 0.02086 -0.026753 0.135496 -0.024538 7.05195 5.37337 9.32485 0.026753 0.135496 0.024538 3.94553 -0.00000 2.54657 -0.010719 -0.000000 -0.037182 14.91757 -0.00000 6.79914 0.010719 -0.000000 0.037182 2.14488 -0.00000 5.65942 0.023041 -0.000000 0.022794 16.71822 -0.00000 3.68628 -0.023041 -0.000000 -0.022794 23.26211 6.31569 1.04298 0.002677 -0.020523 0.013852 15.38092 6.31569 8.08884 -0.002677 -0.020523 -0.013852 5.49095 1.79173 8.19578 -0.002677 0.020523 -0.013852 13.37215 1.79173 1.14992 0.002677 0.020523 0.013852 20.30364 3.80983 8.57631 -0.016408 0.072328 -0.074269 18.33939 3.80983 0.55551 0.016408 0.072328 0.074269 8.44943 4.29758 0.66245 0.016408 -0.072328 0.074269 10.41367 4.29758 8.68325 -0.016408 -0.072328 -0.074269 20.80631 4.25481 3.79608 -0.000899 0.019254 0.043836 17.83671 4.25481 5.33575 0.000899 0.019254 -0.043836 7.94675 3.85261 5.44269 0.000899 -0.019254 -0.043836 10.91635 3.85261 3.90302 -0.000899 -0.019254 0.043836 20.64947 5.12675 6.05441 -0.059901 -0.041145 0.046186 17.99356 5.12675 3.07742 0.059901 -0.041145 -0.046186 8.10360 2.98066 3.18436 0.059901 0.041145 -0.046186 10.75950 2.98066 6.16135 -0.059901 0.041145 0.046186 20.76191 6.66811 4.15508 -0.021581 0.003843 0.002686 17.88112 6.66811 4.97674 0.021581 0.003843 -0.002686 7.99116 1.43931 5.08368 0.021581 -0.003843 -0.002686 10.87194 1.43931 4.26202 -0.021581 -0.003843 0.002686 20.27139 1.40488 8.97415 0.008601 0.122218 -0.009811 18.37164 1.40488 0.15767 -0.008601 0.122218 0.009811 8.48167 6.70253 0.26461 -0.008601 -0.122218 0.009811 10.38143 6.70253 9.08110 0.008601 -0.122218 -0.009811 21.18594 2.98151 1.29610 -0.060998 0.021865 -0.004475 17.45709 2.98151 7.83572 0.060998 0.021865 0.004475 7.56712 5.12590 7.94266 0.060998 -0.021865 0.004475 11.29598 5.12590 1.40304 -0.060998 -0.021865 -0.004475 22.69874 5.41456 4.79759 0.127213 -0.004830 0.014039 15.94429 5.41456 4.33423 -0.127213 -0.004830 -0.014039 6.05432 2.69285 4.44117 -0.127213 0.004830 -0.014039 12.80878 2.69285 4.90453 0.127213 0.004830 0.014039 3.39051 2.68752 0.12867 0.077235 0.010205 -0.007359 15.47258 2.68752 9.21704 -0.077235 0.010205 0.007359 25.36255 5.41990 9.11009 -0.077235 -0.010205 0.007359 13.28048 5.41990 0.02173 0.077235 -0.010205 -0.007359 0.83981 -0.00000 2.06319 -0.030410 -0.000000 0.029383 18.02328 -0.00000 7.28252 0.030410 -0.000000 -0.029383 9.91210 -0.00000 6.65604 0.053377 -0.000000 -0.041134 8.95100 -0.00000 2.68967 -0.053377 -0.000000 0.041134 3.60990 2.80370 6.14710 0.015281 -0.022577 -0.003299 15.25319 2.80370 3.19860 -0.015281 -0.022577 0.003299 25.14316 5.30371 3.09166 -0.015281 0.022577 0.003299 13.49987 5.30371 6.04016 0.015281 0.022577 -0.003299 20.25475 5.86240 1.48889 0.113533 0.025715 0.046631 18.38828 5.86240 7.64293 -0.113533 0.025715 -0.046631 8.49831 2.24501 7.74987 -0.113533 -0.025715 -0.046631 10.36479 2.24501 1.59583 0.113533 -0.025715 0.046631 19.60049 2.16731 6.18515 0.061016 -0.109776 0.030478 19.04254 2.16731 2.94668 -0.061016 -0.109776 -0.030478 9.15258 5.94011 3.05362 -0.061016 0.109776 -0.030478 9.71052 5.94011 6.29209 0.061016 0.109776 0.030478 3.58052 3.00860 3.21446 0.015664 0.115528 0.020511 15.28258 3.00860 6.13124 -0.015664 0.115528 -0.020511 25.17254 5.09881 6.02430 -0.015664 -0.115528 -0.020511 13.47049 5.09881 3.10752 0.015664 -0.115528 0.020511 12.16064 -0.00000 7.91823 0.128227 -0.000000 0.030754 6.70246 -0.00000 1.42747 -0.128227 -0.000000 -0.030754 1.81994 -0.00000 1.93891 0.008587 -0.000000 -0.016477 17.04316 -0.00000 7.40680 -0.008587 -0.000000 0.016477 0.76456 -0.00000 3.03778 -0.161455 -0.000000 -0.017894 18.09853 -0.00000 6.30792 0.161455 -0.000000 0.017894 10.84703 -0.00000 7.01771 -0.003610 -0.000000 0.066509 8.01607 -0.00000 2.32800 0.003610 -0.000000 -0.066509 9.36496 -0.00000 7.45918 -0.074129 -0.000000 -0.039093 9.49813 -0.00000 1.88653 0.074129 -0.000000 0.039093 4.23612 2.47023 6.86448 -0.051638 0.000413 -0.070491 14.62697 2.47023 2.48123 0.051638 0.000413 0.070491 24.51694 5.63718 2.37429 0.051638 -0.000413 0.070491 14.12609 5.63718 6.75754 -0.051638 -0.000413 -0.070491 3.06040 2.02910 5.87957 0.029403 -0.012810 0.021568 15.80270 2.02910 3.46613 -0.029403 -0.012810 -0.021568 25.69266 6.07831 3.35919 -0.029403 0.012810 -0.021568 12.95037 6.07831 5.77263 0.029403 0.012810 0.021568 21.19894 5.84382 1.18098 -0.107195 0.015084 -0.042860 17.44409 5.84382 7.95084 0.107195 0.015084 0.042860 7.55412 2.26360 8.05778 0.107195 -0.015084 0.042860 11.30897 2.26360 1.28792 -0.107195 -0.015084 -0.042860 20.31187 6.33749 2.35288 0.022822 -0.025556 -0.065934 18.33116 6.33749 6.77895 -0.022822 -0.025556 0.065934 8.44120 1.76992 6.88589 -0.022822 0.025556 0.065934 10.42190 1.76992 2.45982 0.022822 0.025556 -0.065934 20.40053 1.83525 5.72456 -0.091494 0.079393 0.006818 18.24250 1.83525 3.40726 0.091494 0.079393 -0.006818 8.35254 6.27216 3.51420 0.091494 -0.079393 -0.006818 10.51056 6.27216 5.83150 -0.091494 -0.079393 0.006818 19.46389 1.54690 6.93213 0.044617 0.096174 -0.032217 19.17914 1.54690 2.19969 -0.044617 0.096174 0.032217 9.28917 6.56051 2.30663 -0.044617 -0.096174 0.032217 9.57393 6.56051 7.03907 0.044617 -0.096174 -0.032217 3.70082 2.03441 3.13246 0.011167 -0.115994 -0.027516 15.16228 2.03441 6.21325 -0.011167 -0.115994 0.027516 25.05224 6.07300 6.10631 -0.011167 0.115994 0.027516 13.59079 6.07300 3.02552 0.011167 0.115994 -0.027516 22.52088 3.19583 2.51165 -0.001666 -0.000184 0.009114 16.12215 3.19583 6.62018 0.001666 -0.000184 -0.009114 6.23218 4.91158 6.72712 0.001666 0.000184 -0.009114 12.63092 4.91158 2.61859 -0.001666 0.000184 0.009114 13.11218 -0.00000 7.62395 -0.090477 -0.000000 0.031353 5.75092 -0.00000 1.72176 0.090477 -0.000000 -0.031353 12.13318 -0.00000 8.89923 -0.000545 -0.000000 -0.051209 6.72992 -0.00000 0.44648 0.000545 -0.000000 0.051209 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2416351636 eV energy without entropy= -689.2416351636 energy(sigma->0) = -689.24163516 d Force = 0.8122008E-02[ 0.767E-02, 0.857E-02] d Energy = 0.9948840E-02-0.183E-02 d Force =-0.4411334E+01[-0.440E+01,-0.442E+01] d Ewald =-0.3814370E+01-0.597E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009949 1 .order -0.010732 -0.011498 -0.009966 (g-gl).g = 0.660E-01 g.g = 0.624E-01 gl.gl = 0.422E-01 g(Force) = 0.580E-01 g(Stress)= 0.441E-02 ortho = 0.294E-02 gamma = 1.56637 trial = 0.17170 opt step = 0.68679 (harmonic = 1.28866) maximal distance =0.02892889 next E = -689.274833 (d E = -0.04315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8952139E-03 (-0.1687786E+01) number of electron 559.9999955 magnetization augmentation part 35.1258831 magnetization free energy = -0.677032169530E+03 energy without entropy= -0.677032169530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2088958E-01 (-0.3357908E-01) number of electron 559.9999955 magnetization augmentation part 35.1134392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 1.0679 free energy = -0.677053059106E+03 energy without entropy= -0.677053059106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.5487624E-02 (-0.9865861E-03) number of electron 559.9999955 magnetization augmentation part 35.1136927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4807 1.0287 1.9327 free energy = -0.677047571482E+03 energy without entropy= -0.677047571482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1519935E-02 (-0.5512142E-03) number of electron 559.9999955 magnetization augmentation part 35.1161599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 2.2870 0.9888 0.9888 free energy = -0.677046051547E+03 energy without entropy= -0.677046051547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1229822E-04 (-0.6620934E-04) number of electron 559.9999955 magnetization augmentation part 35.1161599 magnetization free energy = -0.677046039249E+03 energy without entropy= -0.677046039249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.2356 4 -35.2356 5 -35.0918 6 -35.0918 7 -35.0918 8 -35.0918 9 -39.1429 10 -39.5575 11 -39.0709 12 -39.0709 13 -39.0342 14 -39.0342 15 -39.0342 16 -39.0342 17 -95.0907 18 -95.0907 19 -95.0907 20 -95.0907 21 -94.8572 22 -94.8572 23 -94.8572 24 -94.8572 25 -93.9025 26 -93.9025 27 -93.5581 28 -93.5581 29 -93.3107 30 -93.3107 31 -93.3107 32 -93.3107 33 -74.4199 34 -74.4199 35 -74.4199 36 -74.4199 37 -74.5605 38 -74.5605 39 -74.5605 40 -74.5605 41 -74.6018 42 -74.6018 43 -74.6018 44 -74.6018 45 -74.7803 46 -74.7803 47 -74.7803 48 -74.7803 49 -74.6013 50 -74.6013 51 -74.6013 52 -74.6013 53 -74.5157 54 -74.5157 55 -74.5157 56 -74.5157 57 -74.6572 58 -74.6572 59 -74.6572 60 -74.6572 61 -74.1733 62 -74.1733 63 -74.1733 64 -74.1733 65 -75.5577 66 -75.5577 67 -74.9406 68 -74.9406 69 -75.2023 70 -75.2023 71 -75.2023 72 -75.2023 73 -74.8077 74 -74.8077 75 -74.8077 76 -74.8077 77 -75.2557 78 -75.2557 79 -75.2557 80 -75.2557 81 -75.1165 82 -75.1165 83 -75.1165 84 -75.1165 85 -75.0620 86 -75.0620 87 -38.9500 88 -38.9500 89 -39.3713 90 -39.3713 91 -38.0124 92 -38.0124 93 -39.0152 94 -39.0152 95 -38.2693 96 -38.2693 97 -38.2693 98 -38.2693 99 -38.8038 100 -38.8038 101 -38.8038 102 -38.8038 103 -38.1644 104 -38.1644 105 -38.1644 106 -38.1644 107 -38.4679 108 -38.4678 109 -38.4679 110 -38.4678 111 -38.8646 112 -38.8646 113 -38.8646 114 -38.8646 115 -38.9439 116 -38.9439 117 -38.9439 118 -38.9439 119 -38.6581 120 -38.6581 121 -38.6581 122 -38.6581 123 -38.4133 124 -38.4132 125 -38.4133 126 -38.4132 127 -38.4951 128 -38.4951 129 -38.7398 130 -38.7398 E-fermi : -0.3289 XC(G=0): -8.5187 alpha+bet : -7.6907 Fermi energy: -0.3289122596 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2548 2.00000 2 -28.2548 2.00000 3 -27.9664 2.00000 4 -27.9663 2.00000 5 -27.8190 2.00000 6 -27.8190 2.00000 7 -27.8130 2.00000 8 -27.8129 2.00000 9 -23.5466 2.00000 10 -23.5381 2.00000 11 -23.4802 2.00000 12 -23.4777 2.00000 13 -23.2997 2.00000 14 -23.2916 2.00000 15 -23.2363 2.00000 16 -23.2302 2.00000 17 -20.3051 2.00000 18 -20.2889 2.00000 19 -19.9646 2.00000 20 -19.9620 2.00000 21 -19.9449 2.00000 22 -19.9421 2.00000 23 -19.9239 2.00000 24 -19.9200 2.00000 25 -19.9017 2.00000 26 -19.8854 2.00000 27 -19.8039 2.00000 28 -19.8006 2.00000 29 -19.7871 2.00000 30 -19.7846 2.00000 31 -19.7058 2.00000 32 -19.7020 2.00000 33 -19.6417 2.00000 34 -19.6215 2.00000 35 -19.6205 2.00000 36 -19.5821 2.00000 37 -19.4049 2.00000 38 -19.3667 2.00000 39 -19.3473 2.00000 40 -19.3320 2.00000 41 -19.3095 2.00000 42 -19.3049 2.00000 43 -19.2648 2.00000 44 -19.2591 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5.29621 3.08053 -0.061239 0.051369 -0.041418 13.51612 5.29621 6.03083 0.061239 0.051369 0.041418 20.29243 5.84937 1.48226 0.127984 0.098910 0.072760 18.40458 5.84937 7.62909 -0.127984 0.098910 -0.072760 8.49917 2.24330 7.74267 -0.127984 -0.098910 -0.072760 10.38702 2.24330 1.59584 0.127984 -0.098910 0.072760 19.62814 2.16247 6.17420 0.091201 -0.113084 -0.006076 19.06887 2.16247 2.93715 -0.091201 -0.113084 0.006076 9.16346 5.93019 3.05073 -0.091201 0.113084 0.006076 9.72273 5.93019 6.28778 0.091201 0.113084 -0.006076 3.58584 3.00487 3.21203 0.049358 0.012841 0.026095 15.30036 3.00487 6.12649 -0.049358 0.012841 -0.026095 25.20577 5.08779 6.01291 -0.049358 -0.012841 -0.026095 13.49124 5.08779 3.09845 0.049358 -0.012841 0.026095 12.17898 -0.00000 7.91545 0.142689 -0.000000 0.049750 6.70721 -0.00000 1.42306 -0.142689 -0.000000 -0.049750 1.82216 -0.00000 1.92882 -0.061200 -0.000000 -0.004285 17.06403 -0.00000 7.40969 0.061200 -0.000000 0.004285 0.76634 -0.00000 3.02820 -0.169244 -0.000000 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-0.013948 -0.048417 0.106437 8.42801 1.76930 6.87723 -0.013948 0.048417 0.106437 10.45819 1.76930 2.46128 0.013948 0.048417 -0.106437 20.42617 1.83718 5.70372 -0.125899 0.096955 0.027925 18.27084 1.83718 3.40763 0.125899 0.096955 -0.027925 8.36543 6.25548 3.52121 0.125899 -0.096955 -0.027925 10.52077 6.25548 5.81730 -0.125899 -0.096955 0.027925 19.50718 1.54305 6.92410 0.051516 0.089489 -0.011430 19.18983 1.54305 2.18726 -0.051516 0.089489 0.011430 9.28442 6.54961 2.30084 -0.051516 -0.089489 0.011430 9.60178 6.54961 7.03768 0.051516 -0.089489 -0.011430 3.70442 2.02811 3.12950 0.003095 -0.025261 -0.021952 15.18178 2.02811 6.20902 -0.003095 -0.025261 0.021952 25.08719 6.06455 6.09544 -0.003095 0.025261 0.021952 13.60982 6.06455 3.01592 0.003095 0.025261 -0.021952 22.55584 3.19201 2.50090 -0.035112 0.012717 -0.014291 16.14117 3.19201 6.61045 0.035112 0.012717 0.014291 6.23577 4.90065 6.72403 0.035112 -0.012717 0.014291 12.65043 4.90065 2.61448 -0.035112 -0.012717 -0.014291 13.13200 -0.00000 7.62336 -0.115968 -0.000000 0.046362 5.75420 -0.00000 1.71516 0.115968 -0.000000 -0.046362 12.14476 -0.00000 8.89658 0.026301 -0.000000 -0.066402 6.74144 -0.00000 0.44193 -0.026301 -0.000000 0.066402 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2593522466 eV energy without entropy= -689.2593522466 energy(sigma->0) = -689.25935225 d Force = 0.1652726E-01[ 0.100E-01, 0.230E-01] d Energy = 0.1771708E-01-0.119E-02 d Force =-0.1309041E+02[-0.130E+02,-0.132E+02] d Ewald =-0.1126659E+02-0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9604514E-03 (-0.2163207E+00) number of electron 559.9999962 magnetization augmentation part 35.1188547 magnetization free energy = -0.677045091096E+03 energy without entropy= -0.677045091096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2902820E-02 (-0.4421063E-02) number of electron 559.9999962 magnetization augmentation part 35.1143278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 1.0604 free energy = -0.677047993915E+03 energy without entropy= -0.677047993915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.6877551E-03 (-0.1068460E-03) number of electron 559.9999962 magnetization augmentation part 35.1143278 magnetization free energy = -0.677047306160E+03 energy without entropy= -0.677047306160E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2614131276 eV energy without entropy= -689.2614131276 energy(sigma->0) = -689.26141313 d Force = 0.2800280E-02[ 0.202E-02, 0.358E-02] d Energy = 0.2060881E-02 0.739E-03 d Force =-0.4606259E+01[-0.459E+01,-0.462E+01] d Ewald =-0.3949058E+01-0.657E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9190795E-02 (-0.3845688E+00) number of electron 559.9999974 magnetization augmentation part 35.1250849 magnetization free energy = -0.677057184710E+03 energy without entropy= -0.677057184710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4705063E-02 (-0.7772103E-02) number of electron 559.9999974 magnetization augmentation part 35.1204321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0636 1.0636 free energy = -0.677061889773E+03 energy without entropy= -0.677061889773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.1016328E-02 (-0.2656720E-03) number of electron 559.9999974 magnetization augmentation part 35.1170684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 1.0306 1.9387 free energy = -0.677060873445E+03 energy without entropy= -0.677060873445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.2996103E-03 (-0.1080188E-03) number of electron 559.9999974 magnetization augmentation part 35.1170684 magnetization free energy = -0.677060573834E+03 energy without entropy= -0.677060573834E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5479 2 -35.5479 3 -35.2433 4 -35.2433 5 -35.0954 6 -35.0954 7 -35.0954 8 -35.0954 9 -39.1379 10 -39.5545 11 -39.0734 12 -39.0734 13 -39.0375 14 -39.0375 15 -39.0375 16 -39.0375 17 -95.0953 18 -95.0953 19 -95.0953 20 -95.0953 21 -94.8573 22 -94.8573 23 -94.8573 24 -94.8573 25 -93.9066 26 -93.9066 27 -93.5575 28 -93.5575 29 -93.3086 30 -93.3086 31 -93.3086 32 -93.3086 33 -74.4078 34 -74.4078 35 -74.4078 36 -74.4078 37 -74.5538 38 -74.5538 39 -74.5538 40 -74.5538 41 -74.6027 42 -74.6027 43 -74.6027 44 -74.6027 45 -74.7843 46 -74.7842 47 -74.7843 48 -74.7842 49 -74.6051 50 -74.6051 51 -74.6051 52 -74.6051 53 -74.5109 54 -74.5108 55 -74.5109 56 -74.5108 57 -74.6664 58 -74.6664 59 -74.6664 60 -74.6664 61 -74.1743 62 -74.1743 63 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0.048820 -0.000000 -0.030682 6.75038 -0.00000 0.43875 -0.048820 -0.000000 0.030682 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2763363244 eV energy without entropy= -689.2763363244 energy(sigma->0) = -689.27633632 d Force = 0.1625807E-01[ 0.129E-01, 0.196E-01] d Energy = 0.1492320E-01 0.133E-02 d Force = 0.8836462E+00[ 0.908E+00, 0.859E+00] d Ewald = 0.1242856E+01-0.359E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014923 1 .order -0.015331 -0.019273 -0.011388 (g-gl).g = 0.753E-01 g.g = 0.881E-01 gl.gl = 0.624E-01 g(Force) = 0.879E-01 g(Stress)= 0.286E-03 ortho = 0.942E-02 gamma = 1.20774 trial = 0.19366 opt step = 0.47336 (harmonic = 0.47336) maximal distance =0.02431012 next E = -689.284968 (d E = -0.02355) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1361479E-03 (-0.8102532E+00) number of electron 560.0000001 magnetization augmentation part 35.1304611 magnetization free energy = -0.677061009593E+03 energy without entropy= -0.677061009593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1062135E-01 (-0.1673653E-01) number of electron 560.0000001 magnetization augmentation part 35.1247198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0325 1.0325 free energy = -0.677071630947E+03 energy without entropy= -0.677071630947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2050143E-02 (-0.5630253E-03) number of electron 560.0000001 magnetization augmentation part 35.1196028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 1.0297 1.8907 free energy = -0.677069580804E+03 energy without entropy= -0.677069580804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.6460275E-03 (-0.2317996E-03) number of electron 560.0000001 magnetization augmentation part 35.1196028 magnetization free energy = -0.677068934776E+03 energy without entropy= -0.677068934776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5553 2 -35.5553 3 -35.2464 4 -35.2464 5 -35.1011 6 -35.1011 7 -35.1011 8 -35.1011 9 -39.1311 10 -39.5414 11 -39.0824 12 -39.0824 13 -39.0412 14 -39.0412 15 -39.0412 16 -39.0412 17 -95.1008 18 -95.1008 19 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15.20961 2.01932 6.20248 0.001681 0.073134 0.012874 25.13745 6.05269 6.07850 0.001681 -0.073134 0.012874 13.63725 6.05269 3.00059 -0.001681 -0.073134 -0.012874 22.60533 3.18718 2.48321 0.007327 0.010823 0.007247 16.16938 3.18718 6.59588 -0.007327 0.010823 -0.007247 6.24154 4.88483 6.71987 -0.007327 -0.010823 -0.007247 12.67748 4.88483 2.60719 0.007327 -0.010823 0.007247 13.15741 -0.00000 7.62307 0.059387 -0.000000 0.015521 5.76161 -0.00000 1.70399 -0.059387 -0.000000 -0.015521 12.16168 -0.00000 8.89056 0.067830 -0.000000 0.030269 6.75735 -0.00000 0.43649 -0.067830 -0.000000 -0.030269 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2870757845 eV energy without entropy= -689.2870757845 energy(sigma->0) = -689.28707578 d Force = 0.1136818E-01[ 0.406E-02, 0.187E-01] d Energy = 0.1073946E-01 0.629E-03 d Force = 0.1360868E+01[ 0.141E+01, 0.131E+01] d Ewald = 0.1912546E+01-0.552E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.8163112E-03 (-0.2857381E-01) number of electron 560.0000006 magnetization augmentation part 35.1230882 magnetization free energy = -0.677068764493E+03 energy without entropy= -0.677068764493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3697896E-03 (-0.6176220E-03) number of electron 560.0000006 magnetization augmentation part 35.1230882 magnetization free energy = -0.677069134282E+03 energy without entropy= -0.677069134282E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5575 2 -35.5575 3 -35.2478 4 -35.2478 5 -35.1032 6 -35.1032 7 -35.1032 8 -35.1032 9 -39.1296 10 -39.5389 11 -39.0843 12 -39.0842 13 -39.0421 14 -39.0421 15 -39.0421 16 -39.0421 17 -95.0996 18 -95.0996 19 -95.0996 20 -95.0996 21 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2.01859 6.20192 0.001802 0.079669 0.012184 25.14164 6.05171 6.07705 0.001802 -0.079669 0.012184 13.63954 6.05171 2.99928 -0.001802 -0.079669 -0.012184 22.60942 3.18680 2.48167 0.012603 0.010354 0.009431 16.17175 3.18680 6.59465 -0.012603 0.010354 -0.009431 6.24204 4.88351 6.71953 -0.012603 -0.010354 -0.009431 12.67971 4.88351 2.60655 0.012603 -0.010354 0.009431 13.15944 -0.00000 7.62306 0.079611 0.000000 0.011807 5.76231 -0.00000 1.70301 -0.079611 0.000000 -0.011807 12.16309 -0.00000 8.89000 0.071818 0.000000 0.041128 6.75866 -0.00000 0.43607 -0.071818 0.000000 -0.041128 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2877183202 eV energy without entropy= -689.2877183202 energy(sigma->0) = -689.28771832 d Force = 0.6719733E-03[ 0.582E-03, 0.762E-03] d Energy = 0.6425357E-03 0.294E-04 d Force = 0.2688120E+00[ 0.271E+00, 0.267E+00] d Ewald = 0.3752706E+00-0.106E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1537161E-02 (-0.1131171E+00) number of electron 560.0000018 magnetization augmentation part 35.1258932 magnetization free energy = -0.677067227332E+03 energy without entropy= -0.677067227332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1231202E-02 (-0.2250866E-02) number of electron 560.0000018 magnetization augmentation part 35.1235826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 1.1671 free energy = -0.677068458533E+03 energy without entropy= -0.677068458533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.4078619E-03 (-0.7318625E-04) number of electron 560.0000018 magnetization augmentation part 35.1235826 magnetization free energy = -0.677068050672E+03 energy without entropy= -0.677068050672E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5604 2 -35.5604 3 -35.2490 4 -35.2490 5 -35.1055 6 -35.1055 7 -35.1055 8 -35.1055 9 -39.1271 10 -39.5334 11 -39.0877 12 -39.0877 13 -39.0433 14 -39.0433 15 -39.0433 16 -39.0433 17 -95.1029 18 -95.1029 19 -95.1029 20 -95.1029 21 -94.8605 22 -94.8605 23 -94.8605 24 -94.8605 25 -93.9073 26 -93.9073 27 -93.5526 28 -93.5526 29 -93.3022 30 -93.3022 31 -93.3022 32 -93.3022 33 -74.4190 34 -74.4189 35 -74.4190 36 -74.4189 37 -74.5331 38 -74.5331 39 -74.5331 40 -74.5331 41 -74.6142 42 -74.6142 43 -74.6142 44 -74.6142 45 -74.7767 46 -74.7767 47 -74.7767 48 -74.7767 49 -74.6022 50 -74.6022 51 -74.6022 52 -74.6022 53 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alpha+bet : -7.6851 Fermi energy: -0.2281169980 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2768 2.00000 2 -28.2768 2.00000 3 -27.9789 2.00000 4 -27.9789 2.00000 5 -27.8322 2.00000 6 -27.8322 2.00000 7 -27.8262 2.00000 8 -27.8261 2.00000 9 -23.5225 2.00000 10 -23.5139 2.00000 11 -23.4579 2.00000 12 -23.4553 2.00000 13 -23.2747 2.00000 14 -23.2663 2.00000 15 -23.2108 2.00000 16 -23.2045 2.00000 17 -20.3029 2.00000 18 -20.2853 2.00000 19 -20.0208 2.00000 20 -19.9959 2.00000 21 -19.9830 2.00000 22 -19.9684 2.00000 23 -19.9512 2.00000 24 -19.9357 2.00000 25 -19.9330 2.00000 26 -19.9310 2.00000 27 -19.8246 2.00000 28 -19.8223 2.00000 29 -19.7816 2.00000 30 -19.7795 2.00000 31 -19.7100 2.00000 32 -19.7084 2.00000 33 -19.6967 2.00000 34 -19.6825 2.00000 35 -19.6675 2.00000 36 -19.6406 2.00000 37 -19.4044 2.00000 38 -19.3773 2.00000 39 -19.3383 2.00000 40 -19.3365 2.00000 41 -19.2861 2.00000 42 -19.2841 2.00000 43 -19.2596 2.00000 44 -19.2590 2.00000 45 -19.2452 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-.229E-09 -.110E-09 0.363E-09 0.128E-12 0.510E-12 0.213E-12 0.169E-13 -.355E-14 -.178E-13 0.393E-10 0.106E-10 -.639E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37523 -0.00000 3.84111 0.022814 -0.000000 0.024519 5.55196 -0.00000 5.48299 -0.022814 -0.000000 -0.024519 2.90434 -0.00000 8.79038 -0.015159 -0.000000 0.010874 16.02286 -0.00000 0.53373 0.015159 -0.000000 -0.010874 22.93224 4.95998 7.77124 0.025705 -0.007700 0.009231 15.86188 4.95998 1.29956 -0.025705 -0.007700 -0.009231 5.92842 3.10691 1.42621 -0.025705 0.007700 -0.009231 12.99878 3.10691 7.89789 0.025705 0.007700 0.009231 9.46360 -0.00000 4.66205 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49687 4.03345 4.72538 0.000000 -0.000000 0.000000 14.43033 4.03345 4.59873 0.000000 -0.000000 0.000000 19.63933 4.01546 2.13144 0.018855 -0.067255 0.064603 19.15479 4.01546 6.93936 -0.018855 -0.067255 -0.064603 9.22133 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-0.00000 7.62305 0.122051 -0.000000 0.003661 5.76369 -0.00000 1.70106 -0.122051 -0.000000 -0.003661 12.16592 -0.00000 8.88888 0.078787 -0.000000 0.063663 6.76127 -0.00000 0.43523 -0.078787 -0.000000 -0.063663 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2875174279 eV energy without entropy= -689.2875174279 energy(sigma->0) = -689.28751743 d Force = 0.2754536E-03[-0.613E-03, 0.116E-02] d Energy =-0.2008923E-03 0.476E-03 d Force = 0.5481315E+00[ 0.556E+00, 0.540E+00] d Ewald = 0.7653335E+00-0.217E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2939093E-02 (-0.6900729E+00) number of electron 560.0000043 magnetization augmentation part 35.1204122 magnetization free energy = -0.677071397627E+03 energy without entropy= -0.677071397627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9248807E-02 (-0.1406071E-01) number of electron 560.0000043 magnetization augmentation part 35.1155807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 1.0769 free energy = -0.677080646434E+03 energy without entropy= -0.677080646434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2029296E-02 (-0.4153096E-03) number of electron 560.0000043 magnetization augmentation part 35.1108040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5284 1.0006 2.0561 free energy = -0.677078617138E+03 energy without entropy= -0.677078617138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.5138779E-03 (-0.2288805E-03) number of electron 560.0000043 magnetization augmentation part 35.1108040 magnetization free energy = -0.677078103260E+03 energy without entropy= -0.677078103260E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5649 2 -35.5649 3 -35.2503 4 -35.2503 5 -35.1104 6 -35.1104 7 -35.1104 8 -35.1104 9 -39.1237 10 -39.4956 11 -39.0957 12 -39.0957 13 -39.0494 14 -39.0494 15 -39.0494 16 -39.0494 17 -95.1103 18 -95.1103 19 -95.1103 20 -95.1103 21 -94.8666 22 -94.8666 23 -94.8666 24 -94.8666 25 -93.9023 26 -93.9023 27 -93.5519 28 -93.5519 29 -93.3013 30 -93.3013 31 -93.3013 32 -93.3013 33 -74.4213 34 -74.4213 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117 -38.9838 118 -38.9838 119 -38.6390 120 -38.6390 121 -38.6390 122 -38.6390 123 -38.4215 124 -38.4214 125 -38.4215 126 -38.4214 127 -38.6056 128 -38.6056 129 -38.8174 130 -38.8174 E-fermi : -0.2435 XC(G=0): -8.5142 alpha+bet : -7.6828 Fermi energy: -0.2434671071 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2814 2.00000 2 -28.2814 2.00000 3 -27.9802 2.00000 4 -27.9802 2.00000 5 -27.8372 2.00000 6 -27.8371 2.00000 7 -27.8311 2.00000 8 -27.8310 2.00000 9 -23.5175 2.00000 10 -23.5088 2.00000 11 -23.4532 2.00000 12 -23.4505 2.00000 13 -23.2555 2.00000 14 -23.2471 2.00000 15 -23.1915 2.00000 16 -23.1853 2.00000 17 -20.2895 2.00000 18 -20.2715 2.00000 19 -20.0136 2.00000 20 -19.9884 2.00000 21 -19.9780 2.00000 22 -19.9630 2.00000 23 -19.9463 2.00000 24 -19.9429 2.00000 25 -19.9428 2.00000 26 -19.9242 2.00000 27 -19.8339 2.00000 28 -19.8318 2.00000 29 -19.7926 2.00000 30 -19.7909 2.00000 31 -19.7205 2.00000 32 -19.7180 2.00000 33 -19.6974 2.00000 34 -19.6828 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6.27023 8.06629 0.010091 -0.011370 0.013439 5.48821 1.78857 8.19802 0.010091 0.011370 0.013439 13.45091 1.78857 1.12048 -0.010091 0.011370 -0.013439 20.38599 3.81031 8.53943 0.065747 0.034078 0.002210 18.43764 3.81031 0.51562 -0.065747 0.034078 -0.002210 8.49538 4.24849 0.64734 -0.065747 -0.034078 -0.002210 10.44374 4.24849 8.67116 0.065747 -0.034078 0.002210 20.90959 4.20842 3.76996 0.018302 -0.008446 0.002939 17.91404 4.20842 5.28509 -0.018302 -0.008446 -0.002939 7.97178 3.85038 5.41682 -0.018302 0.008446 -0.002939 10.96734 3.85038 3.90169 0.018302 0.008446 0.002939 20.74202 5.09834 6.01887 0.068776 0.008330 -0.042683 18.08161 5.09834 3.03618 -0.068776 0.008330 0.042683 8.13935 2.96046 3.16791 -0.068776 -0.008330 0.042683 10.79977 2.96046 6.15060 0.068776 -0.008330 -0.042683 20.85416 6.62167 4.10025 0.077617 -0.015949 0.053975 17.96948 6.62167 4.95479 -0.077617 -0.015949 -0.053975 8.02722 1.43713 5.08652 -0.077617 0.015949 -0.053975 10.91190 1.43713 4.23198 0.077617 0.015949 0.053975 20.34761 1.40608 8.90997 -0.014615 0.013717 0.020174 18.47603 1.40608 0.14507 0.014615 0.013717 -0.020174 8.53377 6.65272 0.27680 0.014615 -0.013717 -0.020174 10.40535 6.65272 9.04170 -0.014615 -0.013717 0.020174 21.27773 2.95963 1.23169 0.050401 0.003285 -0.068457 17.54591 2.95963 7.82336 -0.050401 0.003285 0.068457 7.60365 5.09918 7.95509 -0.050401 -0.003285 0.068457 11.33547 5.09918 1.36342 0.050401 -0.003285 -0.068457 22.80498 5.38127 4.75910 -0.068750 0.032516 0.045457 16.01865 5.38127 4.29595 0.068750 0.032516 -0.045457 6.07640 2.67753 4.42768 0.068750 -0.032516 -0.045457 12.86272 2.67753 4.89083 -0.068750 -0.032516 0.045457 3.39399 2.67244 0.12325 -0.046854 0.040550 0.002983 15.54513 2.67244 9.19525 0.046854 0.040550 -0.002983 25.48739 5.38637 9.06352 0.046854 -0.040550 -0.002983 13.33624 5.38637 -0.00848 -0.046854 -0.040550 0.002983 0.84555 -0.00000 2.03053 -0.056398 0.000000 -0.003079 18.09356 -0.00000 7.28797 0.056398 0.000000 0.003079 9.99455 -0.00000 6.63338 -0.001482 0.000000 -0.057791 8.94457 -0.00000 2.68512 0.001482 0.000000 0.057791 3.61406 2.77663 6.13909 -0.022264 0.029286 -0.094792 15.32506 2.77663 3.17941 0.022264 0.029286 0.094792 25.26731 5.28217 3.04768 0.022264 -0.029286 0.094792 13.55632 5.28217 6.00736 -0.022264 -0.029286 -0.094792 20.38673 5.82476 1.46462 -0.114040 0.037508 -0.105779 18.43690 5.82476 7.59043 0.114040 0.037508 0.105779 8.49465 2.23404 7.72216 0.114040 -0.037508 0.105779 10.44447 2.23404 1.59634 -0.114040 -0.037508 -0.105779 19.69492 2.14790 6.14400 -0.106842 0.074988 0.000889 19.12872 2.14790 2.91105 0.106842 0.074988 -0.000889 9.18646 5.91090 3.04278 0.106842 -0.074988 -0.000889 9.75266 5.91090 6.27573 -0.106842 -0.074988 0.000889 3.60028 2.99411 3.20652 -0.052548 -0.020935 -0.033175 15.33884 2.99411 6.11199 0.052548 -0.020935 0.033175 25.28110 5.06469 5.98026 0.052548 0.020935 0.033175 13.54254 5.06469 3.07479 -0.052548 0.020935 -0.033175 12.22558 -0.00000 7.90961 -0.121241 0.000000 -0.021252 6.71354 -0.00000 1.40889 0.121241 0.000000 0.021252 1.82352 -0.00000 1.90432 0.042542 0.000000 0.039026 17.11560 -0.00000 7.41418 -0.042542 0.000000 -0.039026 0.76050 -0.00000 3.00314 -0.136598 0.000000 -0.013026 18.17862 -0.00000 6.31537 0.136598 0.000000 0.013026 10.91577 -0.00000 7.03548 -0.041540 0.000000 -0.072942 8.02335 -0.00000 2.28302 0.041540 0.000000 0.072942 9.41188 -0.00000 7.40829 -0.120046 0.000000 0.049344 9.52724 -0.00000 1.91021 0.120046 0.000000 -0.049344 4.23898 2.45112 6.85515 0.036351 -0.021383 0.045603 14.70014 2.45112 2.46335 -0.036351 -0.021383 -0.045603 24.64240 5.60768 2.33162 -0.036351 0.021383 -0.045603 14.18124 5.60768 6.72342 0.036351 0.021383 0.045603 3.07455 1.99349 5.87433 -0.016371 -0.020362 -0.006777 15.86457 1.99349 3.44417 0.016371 -0.020362 0.006777 25.80683 6.06532 3.31244 0.016371 0.020362 0.006777 13.01680 6.06532 5.74260 -0.016371 0.020362 -0.006777 21.30467 5.80709 1.10046 0.054571 -0.013189 -0.050559 17.51896 5.80709 7.95459 -0.054571 -0.013189 0.050559 7.57671 2.25171 8.08632 -0.054571 0.013189 0.050559 11.36241 2.25171 1.23219 0.054571 0.013189 -0.050559 20.48899 6.28909 2.32747 0.047420 0.062536 0.075100 18.33464 6.28909 6.72758 -0.047420 0.062536 -0.075100 8.39239 1.76971 6.85931 -0.047420 -0.062536 -0.075100 10.54673 1.76971 2.45920 0.047420 -0.062536 0.075100 20.48141 1.84675 5.64972 0.047150 0.019848 -0.063074 18.34223 1.84675 3.40533 -0.047150 0.019848 0.063074 8.39997 6.21205 3.53706 -0.047150 -0.019848 0.063074 10.53915 6.21205 5.78144 0.047150 -0.019848 -0.063074 19.61336 1.53763 6.90283 0.088267 -0.002817 0.105580 19.21028 1.53763 2.15222 -0.088267 -0.002817 -0.105580 9.26802 6.52118 2.28395 -0.088267 0.002817 -0.105580 9.67110 6.52118 7.03455 0.088267 0.002817 0.105580 3.71226 2.01490 3.12095 0.004334 0.030251 -0.017226 15.22686 2.01490 6.19756 -0.004334 0.030251 0.017226 25.16912 6.04390 6.06583 -0.004334 -0.030251 0.017226 13.65452 6.04390 2.98922 0.004334 -0.030251 -0.017226 22.63697 3.18440 2.46987 0.034701 0.003243 0.018552 16.18666 3.18440 6.58517 -0.034701 0.003243 -0.018552 6.24440 4.87440 6.71690 -0.034701 -0.003243 -0.018552 12.69471 4.87440 2.60160 0.034701 -0.003243 0.018552 13.17407 -0.00000 7.62264 0.100186 0.000000 0.009059 5.76505 -0.00000 1.69586 -0.100186 0.000000 -0.009059 12.17281 -0.00000 8.88665 0.085269 0.000000 0.078263 6.76631 -0.00000 0.43186 -0.085269 0.000000 -0.078263 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2988361081 eV energy without entropy= -689.2988361081 energy(sigma->0) = -689.29883611 d Force = 0.1238605E-01[ 0.921E-02, 0.156E-01] d Energy = 0.1131868E-01 0.107E-02 d Force = 0.5836219E+01[ 0.590E+01, 0.577E+01] d Ewald = 0.5837796E+01-0.158E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011319 1 .order -0.010878 -0.015355 -0.006401 (g-gl).g = 0.822E-01 g.g = 0.614E-01 gl.gl = 0.881E-01 g(Force) = 0.608E-01 g(Stress)= 0.560E-03 ortho =-0.723E-02 gamma = 0.93254 trial = 0.28104 opt step = 0.48194 (harmonic = 0.48194) maximal distance =0.02417411 next E = -689.300683 (d E = -0.01317) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9827986E-03 (-0.3557356E+00) number of electron 560.0000059 magnetization augmentation part 35.1100102 magnetization free energy = -0.677077634339E+03 energy without entropy= -0.677077634339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4992603E-02 (-0.7444644E-02) number of electron 560.0000059 magnetization augmentation part 35.1066113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 1.0693 free energy = -0.677082626943E+03 energy without entropy= -0.677082626943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.1063799E-02 (-0.2067535E-03) number of electron 560.0000059 magnetization augmentation part 35.1035686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 0.9910 2.0656 free energy = -0.677081563144E+03 energy without entropy= -0.677081563144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2499198E-03 (-0.1462786E-03) number of electron 560.0000059 magnetization augmentation part 35.1035686 magnetization free energy = -0.677081313224E+03 energy without entropy= -0.677081313224E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5691 2 -35.5691 3 -35.2520 4 -35.2520 5 -35.1147 6 -35.1147 7 -35.1147 8 -35.1147 9 -39.1219 10 -39.4653 11 -39.1013 12 -39.1013 13 -39.0545 14 -39.0545 15 -39.0545 16 -39.0545 17 -95.1157 18 -95.1157 19 -95.1157 20 -95.1157 21 -94.8690 22 -94.8690 23 -94.8690 24 -94.8690 25 -93.8991 26 -93.8991 27 -93.5526 28 -93.5526 29 -93.3016 30 -93.3016 31 -93.3016 32 -93.3016 33 -74.4295 34 -74.4295 35 -74.4295 36 -74.4295 37 -74.5540 38 -74.5540 39 -74.5540 40 -74.5540 41 -74.6186 42 -74.6186 43 -74.6186 44 -74.6186 45 -74.7871 46 -74.7871 47 -74.7871 48 -74.7871 49 -74.5692 50 -74.5692 51 -74.5692 52 -74.5692 53 -74.5041 54 -74.5041 55 -74.5041 56 -74.5041 57 -74.7074 58 -74.7074 59 -74.7074 60 -74.7074 61 -74.2008 62 -74.2008 63 -74.2008 64 -74.2008 65 -75.5010 66 -75.5010 67 -74.8579 68 -74.8579 69 -75.2167 70 -75.2167 71 -75.2167 72 -75.2167 73 -74.8397 74 -74.8397 75 -74.8397 76 -74.8397 77 -75.2783 78 -75.2783 79 -75.2783 80 -75.2783 81 -75.1366 82 -75.1366 83 -75.1366 84 -75.1366 85 -75.1153 86 -75.1153 87 -38.9668 88 -38.9668 89 -39.3447 90 -39.3447 91 -37.9357 92 -37.9357 93 -39.0009 94 -39.0009 95 -38.3563 96 -38.3562 97 -38.3563 98 -38.3562 99 -38.7962 100 -38.7962 101 -38.7962 102 -38.7962 103 -38.2610 104 -38.2610 105 -38.2610 106 -38.2610 107 -38.5137 108 -38.5137 109 -38.5137 110 -38.5137 111 -38.9352 112 -38.9352 113 -38.9352 114 -38.9352 115 -38.9744 116 -38.9744 117 -38.9744 118 -38.9744 119 -38.6527 120 -38.6527 121 -38.6527 122 -38.6527 123 -38.4289 124 -38.4288 125 -38.4289 126 -38.4288 127 -38.6014 128 -38.6014 129 -38.8207 130 -38.8207 E-fermi : -0.2568 XC(G=0): -8.5137 alpha+bet : -7.6812 Fermi energy: -0.2568367889 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2853 2.00000 2 -28.2853 2.00000 3 -27.9816 2.00000 4 -27.9816 2.00000 5 -27.8413 2.00000 6 -27.8412 2.00000 7 -27.8352 2.00000 8 -27.8351 2.00000 9 -23.5145 2.00000 10 -23.5058 2.00000 11 -23.4504 2.00000 12 -23.4477 2.00000 13 -23.2411 2.00000 14 -23.2328 2.00000 15 -23.1772 2.00000 16 -23.1710 2.00000 17 -20.2778 2.00000 18 -20.2594 2.00000 19 -20.0078 2.00000 20 -19.9824 2.00000 21 -19.9742 2.00000 22 -19.9581 2.00000 23 -19.9510 2.00000 24 -19.9501 2.00000 25 -19.9379 2.00000 26 -19.9182 2.00000 27 -19.8410 2.00000 28 -19.8389 2.00000 29 -19.8003 2.00000 30 -19.7990 2.00000 31 -19.7281 2.00000 32 -19.7252 2.00000 33 -19.6962 2.00000 34 -19.6810 2.00000 35 -19.6691 2.00000 36 -19.6408 2.00000 37 -19.3965 2.00000 38 -19.3573 2.00000 39 -19.3360 2.00000 40 -19.3310 2.00000 41 -19.2862 2.00000 42 -19.2859 2.00000 43 -19.2675 2.00000 44 -19.2639 2.00000 45 -19.2460 2.00000 46 -19.2453 2.00000 47 -19.2042 2.00000 48 -19.1931 2.00000 49 -19.1700 2.00000 50 -19.1271 2.00000 51 -19.1125 2.00000 52 -19.0640 2.00000 53 -19.0527 2.00000 54 -19.0506 2.00000 55 -19.0286 2.00000 56 -18.9992 2.00000 57 -18.9981 2.00000 58 -18.9958 2.00000 59 -18.9681 2.00000 60 -18.9396 2.00000 61 -18.9052 2.00000 62 -18.8732 2.00000 63 -13.5569 2.00000 64 -13.5554 2.00000 65 -13.0959 2.00000 66 -13.0939 2.00000 67 -13.0431 2.00000 68 -13.0423 2.00000 69 -12.9161 2.00000 70 -12.9137 2.00000 71 -11.7986 2.00000 72 -11.7984 2.00000 73 -11.7798 2.00000 74 -11.7781 2.00000 75 -11.7545 2.00000 76 -11.7543 2.00000 77 -11.5167 2.00000 78 -11.5158 2.00000 79 -11.4774 2.00000 80 -11.4740 2.00000 81 -11.4665 2.00000 82 -11.4651 2.00000 83 -11.4185 2.00000 84 -11.4112 2.00000 85 -11.3817 2.00000 86 -11.3758 2.00000 87 -11.3506 2.00000 88 -11.3479 2.00000 89 -11.3285 2.00000 90 -11.3280 2.00000 91 -11.3268 2.00000 92 -11.3250 2.00000 93 -11.3130 2.00000 94 -11.3123 2.00000 95 -9.6089 2.00000 96 -9.4378 2.00000 97 -9.3903 2.00000 98 -9.2921 2.00000 99 -9.2212 2.00000 100 -9.0130 2.00000 101 -9.0052 2.00000 102 -8.8435 2.00000 103 -8.2135 2.00000 104 -8.1465 2.00000 105 -7.8988 2.00000 106 -7.8768 2.00000 107 -7.8622 2.00000 108 -7.8512 2.00000 109 -7.8429 2.00000 110 -7.8235 2.00000 111 -7.7770 2.00000 112 -7.7067 2.00000 113 -7.6994 2.00000 114 -7.6533 2.00000 115 -7.6499 2.00000 116 -7.6207 2.00000 117 -7.6020 2.00000 118 -7.5896 2.00000 119 -7.5326 2.00000 120 -7.5082 2.00000 121 -7.4201 2.00000 122 -7.3591 2.00000 123 -7.3286 2.00000 124 -7.2115 2.00000 125 -7.1449 2.00000 126 -7.1238 2.00000 127 -7.1091 2.00000 128 -7.0544 2.00000 129 -6.9240 2.00000 130 -6.8774 2.00000 131 -6.7666 2.00000 132 -6.7640 2.00000 133 -6.7439 2.00000 134 -6.7148 2.00000 135 -6.6622 2.00000 136 -6.6288 2.00000 137 -6.5504 2.00000 138 -6.5285 2.00000 139 -6.5102 2.00000 140 -6.3975 2.00000 141 -6.3814 2.00000 142 -6.3405 2.00000 143 -6.2552 2.00000 144 -6.2475 2.00000 145 -6.1137 2.00000 146 -6.0883 2.00000 147 -5.9131 2.00000 148 -5.8645 2.00000 149 -5.5182 2.00000 150 -5.4746 2.00000 151 -5.3667 2.00000 152 -5.3576 2.00000 153 -5.2979 2.00000 154 -5.2236 2.00000 155 -5.1237 2.00000 156 -5.0468 2.00000 157 -4.9903 2.00000 158 -4.8375 2.00000 159 -4.8322 2.00000 160 -4.7615 2.00000 161 -4.6960 2.00000 162 -4.5966 2.00000 163 -4.5882 2.00000 164 -4.5823 2.00000 165 -4.4811 2.00000 166 -4.4707 2.00000 167 -4.2982 2.00000 168 -4.2798 2.00000 169 -3.8994 2.00000 170 -3.8124 2.00000 171 -3.7855 2.00000 172 -3.7463 2.00000 173 -3.6818 2.00000 174 -3.6368 2.00000 175 -3.6316 2.00000 176 -3.6236 2.00000 177 -3.5907 2.00000 178 -3.5876 2.00000 179 -3.5282 2.00000 180 -3.5053 2.00000 181 -3.4796 2.00000 182 -3.4444 2.00000 183 -3.4084 2.00000 184 -3.3591 2.00000 185 -3.3445 2.00000 186 -3.3440 2.00000 187 -3.3127 2.00000 188 -3.2664 2.00000 189 -3.2377 2.00000 190 -3.2155 2.00000 191 -3.1496 2.00000 192 -3.1363 2.00000 193 -3.1090 2.00000 194 -3.0958 2.00000 195 -3.0698 2.00000 196 -2.9872 2.00000 197 -2.9807 2.00000 198 -2.9508 2.00000 199 -2.9484 2.00000 200 -2.9047 2.00000 201 -2.8879 2.00000 202 -2.8040 2.00000 203 -2.7486 2.00000 204 -2.7482 2.00000 205 -2.7399 2.00000 206 -2.7036 2.00000 207 -2.6682 2.00000 208 -2.6622 2.00000 209 -2.5720 2.00000 210 -2.5252 2.00000 211 -2.5128 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0.000 0.001 0.002 -0.000 0.001 -0.002 0.000 -0.007 0.002 0.000 0.006 0.001 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905189 Edisp (eV): -12.22162 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.79911 1125.79911 1125.79911 Ewald -5184.22601 -8029.95058 -7328.10447 -0.00000 -0.00000 390.05337 Hartree 5981.50020 4082.52555 4347.02487 0.00004 0.00012 331.87735 E(xc) -2508.03173 -2512.98257 -2509.95045 0.00018 0.00002 0.81424 Local -9044.73924 -4500.20297 -5304.11956 0.00189 -0.00014 -731.87930 n-local -683.41593 -693.25932 -686.45249 0.00286 -0.00316 -2.59544 augment 156.64472 169.10743 157.79960 -0.00052 0.00035 1.60130 Kinetic 10167.21737 10373.87207 10210.92180 0.06712 0.00046 10.24763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.79270 -14.65053 -13.98498 -0.00000 0.00000 0.45137 ------------------------------------------------------------------------------------- Total -3.04421 0.25820 -1.06656 0.00000 0.00000 0.57053 in kB -3.17996 0.26971 -1.11412 0.00000 0.00000 0.59598 external pressure = -1.34 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1533.78 direct lattice vectors reciprocal lattice vectors 19.897088869 0.000000000 -0.270711397 0.050326432 -0.062088508 0.004985003 9.948544434 8.053019999 -0.135355698 0.000000000 0.124177017 0.000000000 -0.949447375 0.000000000 9.585209546 0.001421350 0.000000000 0.104468191 length of vectors 19.898930376 12.800116743 9.632117750 0.080078605 0.124177017 0.104477859 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.76992 -0.00000 0.42945 -0.089974 -0.000000 -0.088320 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3029354321 eV energy without entropy= -689.3029354321 energy(sigma->0) = -689.30293543 d Force = 0.5485205E-02[ 0.439E-02, 0.658E-02] d Energy = 0.4099324E-02 0.139E-02 d Force = 0.4256813E+01[ 0.429E+01, 0.422E+01] d Ewald = 0.4268111E+01-0.113E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5674569E-02 (-0.1767698E+00) number of electron 560.0000063 magnetization augmentation part 35.0903398 magnetization free energy = -0.677087237712E+03 energy without entropy= -0.677087237712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2663801E-02 (-0.4166801E-02) number of electron 560.0000063 magnetization augmentation part 35.0992604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 1.0878 free energy = -0.677089901513E+03 energy without entropy= -0.677089901513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4825670E-03 (-0.1549573E-03) number of electron 560.0000063 magnetization augmentation part 35.0992604 magnetization free energy = -0.677089418946E+03 energy without entropy= -0.677089418946E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5660 2 -35.5660 3 -35.2511 4 -35.2511 5 -35.1092 6 -35.1092 7 -35.1092 8 -35.1092 9 -39.1191 10 -39.4647 11 -39.0973 12 -39.0973 13 -39.0527 14 -39.0527 15 -39.0527 16 -39.0527 17 -95.1100 18 -95.1100 19 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0.00000 328 8.3357 0.00000 329 8.3373 0.00000 330 8.3810 0.00000 331 8.4210 0.00000 332 8.4486 0.00000 333 8.4599 0.00000 334 8.4941 0.00000 335 8.5234 0.00000 336 8.5665 0.00000 337 8.5766 0.00000 338 8.5793 0.00000 339 8.5867 0.00000 340 8.6104 0.00000 341 8.6919 0.00000 342 8.7034 0.00000 343 8.7233 0.00000 344 8.8020 0.00000 345 8.8107 0.00000 346 8.8256 0.00000 347 8.8309 0.00000 348 8.8431 0.00000 349 8.8859 0.00000 350 8.9369 0.00000 351 8.9697 0.00000 352 9.0362 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2824 2.00000 2 -28.2824 2.00000 3 -27.9808 2.00000 4 -27.9808 2.00000 5 -27.8359 2.00000 6 -27.8359 2.00000 7 -27.8298 2.00000 8 -27.8298 2.00000 9 -23.5271 2.00000 10 -23.5200 2.00000 11 -23.4646 2.00000 12 -23.4602 2.00000 13 -23.2502 2.00000 14 -23.2410 2.00000 15 -23.1852 2.00000 16 -23.1797 2.00000 17 -20.2669 2.00000 18 -20.2482 2.00000 19 -19.9971 2.00000 20 -19.9739 2.00000 21 -19.9561 2.00000 22 -19.9480 2.00000 23 -19.9432 2.00000 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15.23345 2.01215 6.19441 -0.004896 -0.003982 0.023089 25.18219 6.03762 6.05755 -0.004896 0.003982 0.023089 13.66186 6.03762 2.98090 0.004896 0.003982 -0.023089 22.65179 3.18261 2.46138 -0.024156 0.011961 -0.020251 16.19226 3.18261 6.57707 0.024156 0.011961 0.020251 6.24352 4.86716 6.71393 0.024156 -0.011961 0.020251 12.70305 4.86716 2.59824 -0.024156 -0.011961 -0.020251 13.18325 -0.00000 7.62230 -0.006557 -0.000000 0.024523 5.76332 -0.00000 1.68987 0.006557 -0.000000 -0.024523 12.17829 -0.00000 8.88515 0.079508 -0.000000 0.029454 6.76828 -0.00000 0.42702 -0.079508 -0.000000 -0.029454 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3167788943 eV energy without entropy= -689.3167788943 energy(sigma->0) = -689.31677889 d Force = 0.1403829E-01[ 0.949E-02, 0.186E-01] d Energy = 0.1384346E-01 0.195E-03 d Force =-0.3508247E+01[-0.351E+01,-0.351E+01] d Ewald =-0.8932880E+00-0.261E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013843 1 .order -0.013712 -0.018203 -0.009221 (g-gl).g = 0.232E-01 g.g = 0.537E-01 gl.gl = 0.614E-01 g(Force) = 0.496E-01 g(Stress)= 0.413E-02 ortho = 0.773E-02 gamma = 0.37857 trial = 0.32122 opt step = 0.65102 (harmonic = 0.65102) maximal distance =0.01404216 next E = -689.321381 (d E = -0.01845) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4414847E-02 (-0.1834199E+00) number of electron 560.0000067 magnetization augmentation part 35.0900216 magnetization free energy = -0.677085486667E+03 energy without entropy= -0.677085486667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2472860E-02 (-0.4133801E-02) number of electron 560.0000067 magnetization augmentation part 35.0973994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 1.1429 free energy = -0.677087959526E+03 energy without entropy= -0.677087959526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4930044E-03 (-0.1770137E-03) number of electron 560.0000067 magnetization augmentation part 35.0973994 magnetization free energy = -0.677087466522E+03 energy without entropy= -0.677087466522E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5651 2 -35.5651 3 -35.2555 4 -35.2555 5 -35.1028 6 -35.1028 7 -35.1028 8 -35.1028 9 -39.1163 10 -39.4702 11 -39.0910 12 -39.0910 13 -39.0504 14 -39.0504 15 -39.0504 16 -39.0504 17 -95.1037 18 -95.1037 19 -95.1037 20 -95.1037 21 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6.19357 -0.000743 0.008966 0.024071 25.18159 6.03547 6.05516 -0.000743 -0.008966 0.024071 13.66175 6.03547 2.97781 0.000743 -0.008966 -0.024071 22.65280 3.18197 2.45906 -0.094918 0.026552 -0.062311 16.19054 3.18197 6.57390 0.094918 0.026552 0.062311 6.24160 4.86447 6.71231 0.094918 -0.026552 0.062311 12.70386 4.86447 2.59747 -0.094918 -0.026552 -0.062311 13.18491 -0.00000 7.62225 -0.100062 0.000000 0.036543 5.76055 -0.00000 1.68754 0.100062 0.000000 -0.036543 12.17886 -0.00000 8.88525 0.068381 0.000000 -0.031032 6.76660 -0.00000 0.42453 -0.068381 0.000000 0.031032 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3207214068 eV energy without entropy= -689.3207214068 energy(sigma->0) = -689.32072141 d Force = 0.4588386E-02[-0.562E-03, 0.974E-02] d Energy = 0.3942512E-02 0.646E-03 d Force =-0.3596223E+01[-0.359E+01,-0.360E+01] d Ewald =-0.9112574E+00-0.268E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1175904E-02 (-0.1451253E+00) number of electron 560.0000070 magnetization augmentation part 35.0901303 magnetization free energy = -0.677086783622E+03 energy without entropy= -0.677086783622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1723469E-02 (-0.3218324E-02) number of electron 560.0000070 magnetization augmentation part 35.1057759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 1.1407 free energy = -0.677088507091E+03 energy without entropy= -0.677088507091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2973843E-03 (-0.1127801E-03) number of electron 560.0000070 magnetization augmentation part 35.1057759 magnetization free energy = -0.677088209706E+03 energy without entropy= -0.677088209706E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5617 2 -35.5617 3 -35.2553 4 -35.2553 5 -35.0948 6 -35.0948 7 -35.0948 8 -35.0948 9 -39.1071 10 -39.4619 11 -39.0847 12 -39.0847 13 -39.0479 14 -39.0479 15 -39.0479 16 -39.0479 17 -95.0971 18 -95.0971 19 -95.0971 20 -95.0971 21 -94.8460 22 -94.8460 23 -94.8460 24 -94.8460 25 -93.9086 26 -93.9086 27 -93.5598 28 -93.5598 29 -93.3021 30 -93.3021 31 -93.3021 32 -93.3021 33 -74.4016 34 -74.4016 35 -74.4016 36 -74.4016 37 -74.5715 38 -74.5715 39 -74.5715 40 -74.5715 41 -74.6090 42 -74.6090 43 -74.6090 44 -74.6090 45 -74.7883 46 -74.7883 47 -74.7883 48 -74.7883 49 -74.6056 50 -74.6056 51 -74.6056 52 -74.6056 53 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-.157E-09 -.383E-10 0.159E-09 -.675E-13 -.570E-12 0.128E-12 0.977E-14 0.799E-14 -.533E-14 0.433E-10 -.469E-10 -.465E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39857 -0.00000 3.82744 0.003390 -0.000000 0.039983 5.54225 -0.00000 5.48052 -0.003390 -0.000000 -0.039983 2.89682 -0.00000 8.78535 -0.031420 -0.000000 0.018765 16.04400 -0.00000 0.52260 0.031420 -0.000000 -0.018765 22.95750 4.94604 7.74891 0.026932 -0.011791 0.003458 15.87711 4.94604 1.28067 -0.026932 -0.011791 -0.003458 5.93022 3.09782 1.41985 -0.026932 0.011791 -0.003458 13.01060 3.09782 7.88810 0.026932 0.011791 0.003458 9.47041 -0.00000 4.65398 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49696 4.02193 4.72357 -0.000000 -0.000000 -0.000000 14.44386 4.02193 4.58438 -0.000000 -0.000000 -0.000000 19.66628 4.00108 2.11505 0.011064 0.005082 0.002992 19.16832 4.00108 6.91453 -0.011064 0.005082 -0.002992 9.22143 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6.70729 -0.006275 -0.034597 0.112557 8.36117 1.76706 6.84648 -0.006275 0.034597 0.112557 10.57965 1.76706 2.46148 0.006275 0.034597 -0.112557 20.48221 1.85467 5.62092 -0.071788 0.068454 0.008878 18.35239 1.85467 3.40867 0.071788 0.068454 -0.008878 8.40550 6.18919 3.54785 0.071788 -0.068454 -0.008878 10.53532 6.18919 5.76010 -0.071788 -0.068454 0.008878 19.64730 1.53697 6.89896 0.106934 0.094406 0.003922 19.18730 1.53697 2.13063 -0.106934 0.094406 -0.003922 9.24041 6.50689 2.26981 -0.106934 -0.094406 -0.003922 9.70041 6.50689 7.03814 0.106934 -0.094406 0.003922 3.71191 2.01013 3.11457 0.001093 0.006529 -0.023566 15.22891 2.01013 6.19338 -0.001093 0.006529 0.023566 25.17580 6.03373 6.05420 -0.001093 -0.006529 0.023566 13.65880 6.03373 2.97539 0.001093 -0.006529 -0.023566 22.64771 3.18181 2.45739 -0.079198 0.022394 -0.056134 16.18689 3.18181 6.57220 0.079198 0.022394 0.056134 6.24000 4.86205 6.71138 0.079198 -0.022394 0.056134 12.70082 4.86205 2.59657 -0.079198 -0.022394 -0.056134 13.18268 -0.00000 7.62263 -0.092114 -0.000000 0.025820 5.75814 -0.00000 1.68532 0.092114 -0.000000 -0.025820 12.17786 -0.00000 8.88486 0.057541 -0.000000 -0.027842 6.76296 -0.00000 0.42309 -0.057541 -0.000000 0.027842 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3307506021 eV energy without entropy= -689.3307506021 energy(sigma->0) = -689.33075060 d Force = 0.9954573E-02[ 0.861E-02, 0.113E-01] d Energy = 0.1002920E-01-0.746E-04 d Force =-0.2540835E+01[-0.253E+01,-0.256E+01] d Ewald = 0.1319781E+01-0.386E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010029 1 .order -0.010241 -0.011685 -0.008798 (g-gl).g = 0.652E-01 g.g = 0.547E-01 gl.gl = 0.537E-01 g(Force) = 0.515E-01 g(Stress)= 0.323E-02 ortho =-0.301E-02 gamma = 1.21321 trial = 0.22876 opt step = 0.91506 (harmonic = 0.92606) maximal distance =0.02860025 next E = -689.344371 (d E = -0.02365) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3120532E-01 (-0.1312563E+01) number of electron 560.0000071 magnetization augmentation part 35.0734347 magnetization free energy = -0.677057301770E+03 energy without entropy= -0.677057301770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1673936E-01 (-0.2980215E-01) number of electron 560.0000072 magnetization augmentation part 35.1229783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 1.1107 free energy = -0.677074041125E+03 energy without entropy= -0.677074041125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2693499E-02 (-0.1015126E-02) number of electron 560.0000072 magnetization augmentation part 35.1379229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 1.0378 1.8651 free energy = -0.677071347626E+03 energy without entropy= -0.677071347626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3622960E-03 (-0.4223238E-03) number of electron 560.0000072 magnetization augmentation part 35.1379229 magnetization free energy = -0.677070985330E+03 energy without entropy= -0.677070985330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5588 2 -35.5588 3 -35.2537 4 -35.2537 5 -35.0839 6 -35.0839 7 -35.0839 8 -35.0839 9 -39.0763 10 -39.4131 11 -39.0741 12 -39.0741 13 -39.0433 14 -39.0433 15 -39.0433 16 -39.0433 17 -95.0868 18 -95.0868 19 -95.0868 20 -95.0868 21 -94.8288 22 -94.8288 23 -94.8288 24 -94.8288 25 -93.9083 26 -93.9083 27 -93.5599 28 -93.5599 29 -93.2966 30 -93.2966 31 -93.2966 32 -93.2966 33 -74.3900 34 -74.3900 35 -74.3900 36 -74.3900 37 -74.5592 38 -74.5592 39 -74.5592 40 -74.5592 41 -74.5909 42 -74.5909 43 -74.5909 44 -74.5909 45 -74.7793 46 -74.7793 47 -74.7793 48 -74.7793 49 -74.5937 50 -74.5937 51 -74.5937 52 -74.5937 53 -74.4832 54 -74.4832 55 -74.4832 56 -74.4832 57 -74.6758 58 -74.6758 59 -74.6758 60 -74.6758 61 -74.1526 62 -74.1526 63 -74.1526 64 -74.1526 65 -75.4582 66 -75.4582 67 -74.7748 68 -74.7748 69 -75.1786 70 -75.1786 71 -75.1786 72 -75.1786 73 -74.7805 74 -74.7805 75 -74.7805 76 -74.7805 77 -75.3076 78 -75.3076 79 -75.3076 80 -75.3076 81 -75.1327 82 -75.1328 83 -75.1327 84 -75.1328 85 -75.0789 86 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0.042293 -0.067371 9.21271 6.49616 2.26191 -0.113916 -0.042293 -0.067371 9.71417 6.49616 7.04056 0.113916 -0.042293 0.067371 3.70918 2.00761 3.10964 0.001742 -0.000373 -0.021393 15.21770 2.00761 6.19282 -0.001742 -0.000373 0.021393 25.15845 6.02850 6.05131 -0.001742 0.000373 0.021393 13.64993 6.02850 2.96813 0.001742 0.000373 -0.021393 22.63244 3.18133 2.45236 -0.027732 0.007335 -0.034383 16.17595 3.18133 6.56709 0.027732 0.007335 0.034383 6.23520 4.85478 6.70860 0.027732 -0.007335 0.034383 12.69168 4.85478 2.59387 -0.027732 -0.007335 -0.034383 13.17598 -0.00000 7.62378 -0.064774 0.000000 -0.007564 5.75090 -0.00000 1.67868 0.064774 -0.000000 0.007564 12.17486 -0.00000 8.88368 0.025445 0.000000 -0.018553 6.75203 -0.00000 0.41878 -0.025445 0.000000 0.018553 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3414603122 eV energy without entropy= -689.3414603122 energy(sigma->0) = -689.34146031 d Force = 0.1001473E-01[-0.577E-02, 0.258E-01] d Energy = 0.1070971E-01-0.695E-03 d Force =-0.7437719E+01[-0.730E+01,-0.758E+01] d Ewald = 0.4160080E+01-0.116E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2236788E-02 (-0.1074514E+00) number of electron 560.0000072 magnetization augmentation part 35.1164981 magnetization free energy = -0.677073584414E+03 energy without entropy= -0.677073584414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1761749E-02 (-0.2523040E-02) number of electron 560.0000072 magnetization augmentation part 35.1257406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8427 0.8427 free energy = -0.677075346163E+03 energy without entropy= -0.677075346163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1809541E-03 (-0.5382522E-04) number of electron 560.0000072 magnetization augmentation part 35.1257406 magnetization free energy = -0.677075165209E+03 energy without entropy= -0.677075165209E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5549 2 -35.5549 3 -35.2499 4 -35.2499 5 -35.0783 6 -35.0783 7 -35.0783 8 -35.0783 9 -39.0691 10 -39.4026 11 -39.0707 12 -39.0707 13 -39.0441 14 -39.0441 15 -39.0441 16 -39.0441 17 -95.0843 18 -95.0843 19 -95.0843 20 -95.0843 21 -94.8285 22 -94.8285 23 -94.8285 24 -94.8285 25 -93.9031 26 -93.9031 27 -93.5553 28 -93.5553 29 -93.2874 30 -93.2873 31 -93.2874 32 -93.2873 33 -74.4058 34 -74.4058 35 -74.4058 36 -74.4058 37 -74.5736 38 -74.5736 39 -74.5736 40 -74.5736 41 -74.5896 42 -74.5896 43 -74.5896 44 -74.5896 45 -74.7768 46 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-38.5335 128 -38.5335 129 -38.7578 130 -38.7578 E-fermi : -0.2372 XC(G=0): -8.5273 alpha+bet : -7.7058 Fermi energy: -0.2371752308 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2711 2.00000 2 -28.2711 2.00000 3 -27.9797 2.00000 4 -27.9796 2.00000 5 -27.8055 2.00000 6 -27.8055 2.00000 7 -27.7992 2.00000 8 -27.7991 2.00000 9 -23.5541 2.00000 10 -23.5455 2.00000 11 -23.4910 2.00000 12 -23.4882 2.00000 13 -23.2856 2.00000 14 -23.2774 2.00000 15 -23.2204 2.00000 16 -23.2143 2.00000 17 -20.2409 2.00000 18 -20.2180 2.00000 19 -20.0438 2.00000 20 -20.0160 2.00000 21 -19.9489 2.00000 22 -19.9303 2.00000 23 -19.9299 2.00000 24 -19.9218 2.00000 25 -19.8971 2.00000 26 -19.8867 2.00000 27 -19.8061 2.00000 28 -19.8038 2.00000 29 -19.7773 2.00000 30 -19.7756 2.00000 31 -19.6987 2.00000 32 -19.6958 2.00000 33 -19.6381 2.00000 34 -19.6203 2.00000 35 -19.6089 2.00000 36 -19.5714 2.00000 37 -19.3923 2.00000 38 -19.3586 2.00000 39 -19.3115 2.00000 40 -19.3100 2.00000 41 -19.2967 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----------------------------------------------------------------------------------------------- -.898E-10 -.206E-09 0.242E-09 -.426E-13 -.151E-12 -.199E-12 0.711E-14 -.320E-13 0.000E+00 0.366E-10 0.515E-10 -.860E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39341 -0.00000 3.82553 -0.006003 -0.000000 0.036220 5.53117 -0.00000 5.47568 0.006003 -0.000000 -0.036220 2.88953 -0.00000 8.78083 -0.028979 -0.000000 0.023560 16.03504 -0.00000 0.52038 0.028979 -0.000000 -0.023560 22.94297 4.93955 7.74136 0.025930 -0.009599 0.001680 15.86150 4.93955 1.27521 -0.025930 -0.009599 -0.001680 5.92155 3.09477 1.41753 -0.025930 0.009599 -0.001680 13.00302 3.09477 7.88368 0.025930 0.009599 0.001680 9.46229 -0.00000 4.65061 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49231 4.01716 4.72177 -0.000000 -0.000000 -0.000000 14.43226 4.01716 4.57945 -0.000000 -0.000000 -0.000000 19.65470 3.99302 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13.45198 1.79036 1.10518 0.015824 0.006403 -0.002903 20.38064 3.81835 8.51659 -0.108635 0.068807 -0.150025 18.42383 3.81835 0.49999 0.108635 0.068807 0.150025 8.48388 4.21597 0.64231 0.108635 -0.068807 0.150025 10.44069 4.21597 8.65891 -0.108635 -0.068807 -0.150025 20.90271 4.17720 3.75599 -0.003375 0.045208 -0.004243 17.90176 4.17720 5.26058 0.003375 0.045208 0.004243 7.96181 3.85712 5.40290 0.003375 -0.045208 0.004243 10.96276 3.85712 3.89832 -0.003375 -0.045208 -0.004243 20.73586 5.08289 5.99817 -0.151603 -0.073496 0.097481 18.06861 5.08289 3.01840 0.151603 -0.073496 -0.097481 8.12866 2.95144 3.16072 0.151603 0.073496 -0.097481 10.79591 2.95144 6.14049 -0.151603 0.073496 0.097481 20.85010 6.59826 4.07792 -0.084080 0.043176 -0.071410 17.95437 6.59826 4.93866 0.084080 0.043176 0.071410 8.01442 1.43606 5.08098 0.084080 -0.043176 0.071410 10.91015 1.43606 4.22024 -0.084080 -0.043176 -0.071410 20.32326 1.40851 8.87191 -0.041681 -0.014244 -0.083357 18.48121 1.40851 0.14467 0.041681 -0.014244 0.083357 8.54126 6.62581 0.28699 0.041681 0.014244 0.083357 10.38331 6.62581 9.01423 -0.041681 0.014244 -0.083357 21.26555 2.94935 1.19392 -0.123242 0.037483 0.145385 17.53893 2.94935 7.82266 0.123242 0.037483 -0.145385 7.59898 5.08497 7.96498 0.123242 -0.037483 -0.145385 11.32559 5.08497 1.33624 -0.123242 -0.037483 0.145385 22.78410 5.36830 4.74839 0.302113 -0.059843 -0.029150 16.02037 5.36830 4.26818 -0.302113 -0.059843 0.029150 6.08042 2.66602 4.41050 -0.302113 0.059843 0.029150 12.84415 2.66602 4.89072 0.302113 0.059843 -0.029150 3.37995 2.67051 0.12135 0.234349 -0.053439 -0.035476 15.54462 2.67051 9.17986 -0.234349 -0.053439 0.035476 25.48457 5.36381 9.03754 -0.234349 0.053439 0.035476 13.31990 5.36381 -0.02097 0.234349 0.053439 -0.035476 0.84183 -0.00000 2.00485 -0.002802 -0.000000 0.042262 18.08275 -0.00000 7.29637 0.002802 -0.000000 -0.042262 9.99954 -0.00000 6.61410 0.072542 -0.000000 -0.068430 8.92503 -0.00000 2.68711 -0.072542 -0.000000 0.068430 3.60890 2.76136 6.11952 0.032444 -0.121403 0.053078 15.31568 2.76136 3.18170 -0.032444 -0.121403 -0.053078 25.25563 5.27296 3.03938 -0.032444 0.121403 -0.053078 13.54885 5.27296 5.97719 0.032444 0.121403 0.053078 20.38900 5.82071 1.44899 0.036368 0.004852 -0.026398 18.41547 5.82071 7.56758 -0.036368 0.004852 0.026398 8.47552 2.21361 7.70990 -0.036368 -0.004852 0.026398 10.44905 2.21361 1.59131 0.036368 -0.004852 -0.026398 19.67905 2.13731 6.12299 -0.056837 -0.012733 0.022008 19.12543 2.13731 2.89359 0.056837 -0.012733 -0.022008 9.18548 5.89701 3.03591 0.056837 0.012733 -0.022008 9.73910 5.89701 6.26531 -0.056837 0.012733 0.022008 3.59944 2.98548 3.19897 -0.023982 0.016948 -0.011666 15.32514 2.98548 6.10225 0.023982 0.016948 0.011666 25.26509 5.04884 5.95993 0.023982 -0.016948 0.011666 13.53939 5.04884 3.05664 -0.023982 -0.016948 -0.011666 12.22064 -0.00000 7.90442 0.059645 -0.000000 0.084827 6.70393 -0.00000 1.39679 -0.059645 -0.000000 -0.084827 1.82260 -0.00000 1.89304 -0.021685 -0.000000 0.101544 17.10197 -0.00000 7.40818 0.021685 -0.000000 -0.101544 0.72936 -0.00000 2.97601 -0.083100 -0.000000 -0.126266 18.19521 -0.00000 6.32521 0.083100 -0.000000 0.126266 10.91719 -0.00000 7.03043 -0.161484 -0.000000 -0.098473 8.00738 -0.00000 2.27079 0.161484 -0.000000 0.098473 9.39695 -0.00000 7.37319 -0.080979 -0.000000 0.093342 9.52762 -0.00000 1.92802 0.080979 -0.000000 -0.093342 4.23087 2.44094 6.84679 -0.040085 0.042878 -0.053702 14.69370 2.44094 2.45442 0.040085 0.042878 0.053702 24.63365 5.59338 2.31210 0.040085 -0.042878 0.053702 14.17082 5.59338 6.70447 -0.040085 -0.042878 -0.053702 3.07171 1.97019 5.86444 0.013585 0.053402 -0.015335 15.85286 1.97019 3.43678 -0.013585 0.053402 0.015335 25.79281 6.06413 3.29446 -0.013585 -0.053402 0.015335 13.01166 6.06413 5.72212 0.013585 -0.053402 -0.015335 21.29660 5.78572 1.05358 -0.083626 0.001020 0.015133 17.50788 5.78572 7.96299 0.083626 0.001020 -0.015133 7.56793 2.24860 8.10532 0.083626 -0.001020 -0.015133 11.35665 2.24860 1.19590 -0.083626 -0.001020 0.015133 20.53458 6.26832 2.31865 0.003737 0.017500 -0.039226 18.26990 6.26832 6.69792 -0.003737 0.017500 0.039226 8.32995 1.76600 6.84024 -0.003737 -0.017500 0.039226 10.59463 1.76600 2.46097 0.003737 -0.017500 -0.039226 20.45942 1.86448 5.60254 0.017677 0.032307 -0.050735 18.34506 1.86448 3.41404 -0.017677 0.032307 0.050735 8.40511 6.16984 3.55636 -0.017677 -0.032307 0.050735 10.51947 6.16984 5.74486 0.017677 -0.032307 -0.050735 19.65960 1.54114 6.89963 0.116317 0.030921 0.081188 19.14487 1.54114 2.11694 -0.116317 0.030921 -0.081188 9.20492 6.49318 2.25926 -0.116317 -0.030921 -0.081188 9.71965 6.49318 7.04195 0.116317 -0.030921 0.081188 3.70872 2.00699 3.10824 0.001872 0.003882 -0.020199 15.21585 2.00699 6.19297 -0.001872 0.003882 0.020199 25.15580 6.02733 6.05065 -0.001872 -0.003882 0.020199 13.64867 6.02733 2.96592 0.001872 -0.003882 -0.020199 22.63004 3.18141 2.45057 -0.002809 0.000418 -0.023234 16.17443 3.18141 6.56600 0.002809 0.000418 0.023234 6.23448 4.85291 6.70832 0.002809 -0.000418 0.023234 12.69009 4.85291 2.59289 -0.002809 -0.000418 -0.023234 13.17488 -0.00000 7.62438 -0.038756 -0.000000 -0.016351 5.74970 -0.00000 1.67683 0.038756 -0.000000 0.016351 12.17520 -0.00000 8.88364 0.019830 -0.000000 0.007706 6.74937 -0.00000 0.41757 -0.019830 -0.000000 -0.007706 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3519349221 eV energy without entropy= -689.3519349221 energy(sigma->0) = -689.35193492 d Force = 0.1036834E-01[ 0.102E-01, 0.105E-01] d Energy = 0.1047461E-01-0.106E-03 d Force = 0.4868626E+01[ 0.488E+01, 0.485E+01] d Ewald = 0.6796288E+01-0.193E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010475 1 .order -0.010092 -0.010153 -0.010031 (g-gl).g = 0.948E-01 g.g = 0.110E+00 gl.gl = 0.547E-01 g(Force) = 0.106E+00 g(Stress)= 0.350E-02 ortho =-0.124E-01 gamma = 1.73268 trial = 0.11488 opt step = 0.45950 (harmonic = 9.51112) maximal distance =0.02740992 next E = -689.761784 (d E = -0.42032) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8998291E-02 (-0.9538104E+00) number of electron 560.0000067 magnetization augmentation part 35.0884273 magnetization free energy = -0.677066347872E+03 energy without entropy= -0.677066347872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1405534E-01 (-0.2144390E-01) number of electron 560.0000067 magnetization augmentation part 35.1203669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8283 0.8283 free energy = -0.677080403213E+03 energy without entropy= -0.677080403213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1456544E-02 (-0.5433882E-03) number of electron 560.0000067 magnetization augmentation part 35.1212029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 1.1243 1.5872 free energy = -0.677078946669E+03 energy without entropy= -0.677078946669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.5028639E-03 (-0.3750414E-03) number of electron 560.0000067 magnetization augmentation part 35.1212029 magnetization free energy = -0.677078443805E+03 energy without entropy= -0.677078443805E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5483 2 -35.5483 3 -35.2428 4 -35.2428 5 -35.0694 6 -35.0694 7 -35.0694 8 -35.0694 9 -39.0522 10 -39.3629 11 -39.0544 12 -39.0544 13 -39.0471 14 -39.0471 15 -39.0471 16 -39.0471 17 -95.1012 18 -95.1011 19 -95.1012 20 -95.1011 21 -94.8423 22 -94.8423 23 -94.8423 24 -94.8423 25 -93.8957 26 -93.8957 27 -93.5475 28 -93.5475 29 -93.2696 30 -93.2696 31 -93.2696 32 -93.2696 33 -74.4099 34 -74.4099 35 -74.4099 36 -74.4099 37 -74.5933 38 -74.5933 39 -74.5933 40 -74.5933 41 -74.5908 42 -74.5908 43 -74.5908 44 -74.5908 45 -74.7883 46 -74.7883 47 -74.7883 48 -74.7883 49 -74.5950 50 -74.5950 51 -74.5950 52 -74.5950 53 -74.4815 54 -74.4815 55 -74.4815 56 -74.4815 57 -74.6611 58 -74.6611 59 -74.6611 60 -74.6611 61 -74.1497 62 -74.1497 63 -74.1497 64 -74.1497 65 -75.4223 66 -75.4223 67 -74.7546 68 -74.7546 69 -75.1710 70 -75.1710 71 -75.1710 72 -75.1710 73 -74.7723 74 -74.7723 75 -74.7723 76 -74.7723 77 -75.3190 78 -75.3190 79 -75.3190 80 -75.3190 81 -75.1246 82 -75.1246 83 -75.1246 84 -75.1246 85 -75.0578 86 -75.0578 87 -38.8911 88 -38.8911 89 -39.2821 90 -39.2821 91 -37.8393 92 -37.8393 93 -38.8690 94 -38.8690 95 -38.2968 96 -38.2967 97 -38.2968 98 -38.2967 99 -38.7208 100 -38.7207 101 -38.7208 102 -38.7207 103 -38.2028 104 -38.2027 105 -38.2028 106 -38.2027 107 -38.4327 108 -38.4326 109 -38.4327 110 -38.4326 111 -38.9911 112 -38.9910 113 -38.9911 114 -38.9910 115 -38.9741 116 -38.9742 117 -38.9741 118 -38.9742 119 -38.6303 120 -38.6302 121 -38.6303 122 -38.6302 123 -38.4332 124 -38.4330 125 -38.4332 126 -38.4330 127 -38.5424 128 -38.5424 129 -38.7590 130 -38.7590 E-fermi : -0.2559 XC(G=0): -8.5316 alpha+bet : -7.7121 Fermi energy: -0.2559154577 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2642 2.00000 2 -28.2642 2.00000 3 -27.9723 2.00000 4 -27.9723 2.00000 5 -27.7965 2.00000 6 -27.7965 2.00000 7 -27.7901 2.00000 8 -27.7900 2.00000 9 -23.5431 2.00000 10 -23.5345 2.00000 11 -23.4794 2.00000 12 -23.4766 2.00000 13 -23.2732 2.00000 14 -23.2651 2.00000 15 -23.2073 2.00000 16 -23.2012 2.00000 17 -20.2316 2.00000 18 -20.2074 2.00000 19 -20.0541 2.00000 20 -20.0255 2.00000 21 -19.9493 2.00000 22 -19.9300 2.00000 23 -19.9239 2.00000 24 -19.9157 2.00000 25 -19.8885 2.00000 26 -19.8784 2.00000 27 -19.7942 2.00000 28 -19.7910 2.00000 29 -19.7779 2.00000 30 -19.7767 2.00000 31 -19.6929 2.00000 32 -19.6904 2.00000 33 -19.6448 2.00000 34 -19.6272 2.00000 35 -19.6166 2.00000 36 -19.5806 2.00000 37 -19.3970 2.00000 38 -19.3592 2.00000 39 -19.3186 2.00000 40 -19.3167 2.00000 41 -19.2896 2.00000 42 -19.2856 2.00000 43 -19.2572 2.00000 44 -19.2537 2.00000 45 -19.2505 2.00000 46 -19.2385 2.00000 47 -19.1789 2.00000 48 -19.1762 2.00000 49 -19.1481 2.00000 50 -19.1327 2.00000 51 -19.1177 2.00000 52 -19.0754 2.00000 53 -19.0689 2.00000 54 -19.0650 2.00000 55 -19.0462 2.00000 56 -19.0124 2.00000 57 -19.0088 2.00000 58 -19.0037 2.00000 59 -18.9593 2.00000 60 -18.9451 2.00000 61 -18.8990 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2.00000 112 -7.6720 2.00000 113 -7.6456 2.00000 114 -7.6404 2.00000 115 -7.6115 2.00000 116 -7.5976 2.00000 117 -7.5766 2.00000 118 -7.5757 2.00000 119 -7.5268 2.00000 120 -7.4825 2.00000 121 -7.3656 2.00000 122 -7.3368 2.00000 123 -7.2826 2.00000 124 -7.1834 2.00000 125 -7.1111 2.00000 126 -7.1068 2.00000 127 -7.0738 2.00000 128 -7.0278 2.00000 129 -6.9196 2.00000 130 -6.8738 2.00000 131 -6.7621 2.00000 132 -6.7566 2.00000 133 -6.7242 2.00000 134 -6.7068 2.00000 135 -6.6401 2.00000 136 -6.6144 2.00000 137 -6.5467 2.00000 138 -6.5020 2.00000 139 -6.4901 2.00000 140 -6.3814 2.00000 141 -6.3720 2.00000 142 -6.3428 2.00000 143 -6.2395 2.00000 144 -6.2286 2.00000 145 -6.0942 2.00000 146 -6.0733 2.00000 147 -5.8796 2.00000 148 -5.8323 2.00000 149 -5.5003 2.00000 150 -5.4630 2.00000 151 -5.2959 2.00000 152 -5.2716 2.00000 153 -5.2256 2.00000 154 -5.1537 2.00000 155 -5.1038 2.00000 156 -5.0255 2.00000 157 -4.9881 2.00000 158 -4.8589 2.00000 159 -4.8292 2.00000 160 -4.7714 2.00000 161 -4.7008 2.00000 162 -4.6075 2.00000 163 -4.5786 2.00000 164 -4.5592 2.00000 165 -4.4196 2.00000 166 -4.4162 2.00000 167 -4.2275 2.00000 168 -4.2093 2.00000 169 -3.8890 2.00000 170 -3.8072 2.00000 171 -3.7930 2.00000 172 -3.7391 2.00000 173 -3.6893 2.00000 174 -3.6632 2.00000 175 -3.6287 2.00000 176 -3.6100 2.00000 177 -3.5905 2.00000 178 -3.5810 2.00000 179 -3.5231 2.00000 180 -3.4910 2.00000 181 -3.4634 2.00000 182 -3.4300 2.00000 183 -3.4047 2.00000 184 -3.3593 2.00000 185 -3.3307 2.00000 186 -3.3258 2.00000 187 -3.3080 2.00000 188 -3.2662 2.00000 189 -3.2466 2.00000 190 -3.2180 2.00000 191 -3.1465 2.00000 192 -3.1460 2.00000 193 -3.0918 2.00000 194 -3.0846 2.00000 195 -3.0624 2.00000 196 -2.9884 2.00000 197 -2.9814 2.00000 198 -2.9459 2.00000 199 -2.9390 2.00000 200 -2.8878 2.00000 201 -2.8768 2.00000 202 -2.7908 2.00000 203 -2.7457 2.00000 204 -2.7366 2.00000 205 -2.7311 2.00000 206 -2.7091 2.00000 207 -2.6676 2.00000 208 -2.6549 2.00000 209 -2.5481 2.00000 210 -2.5074 2.00000 211 -2.4828 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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 -14.707 0.087 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.087 -2.118 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.799 -0.000 -0.000 -16.551 -0.000 -0.000 -0.000 -0.001 -0.000 -16.801 0.000 -0.000 -16.553 0.000 -0.002 -0.002 -0.000 0.000 -16.802 -0.000 0.000 -16.553 0.000 0.000 -16.551 -0.000 -0.000 -16.299 -0.000 -0.000 -0.000 -0.001 -0.000 -16.553 0.000 -0.000 -16.301 0.000 -0.002 -0.002 -0.000 0.000 -16.553 -0.000 0.000 -16.301 -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 -0.000 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.000 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation 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0.000 0.001 0.002 -0.000 0.001 -0.001 0.000 -0.006 -0.001 0.000 0.005 0.003 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2916903 Edisp (eV): -12.29564 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1130.33645 1130.33645 1130.33645 Ewald -5220.40084 -8069.11330 -7283.82407 0.00000 0.00000 406.52149 Hartree 5974.84261 4066.37140 4352.98117 0.00004 0.00008 333.64930 E(xc) -2508.79721 -2513.64862 -2510.36234 0.00018 0.00002 0.88985 Local -9013.54493 -4455.29962 -5348.62597 0.00185 -0.00009 -744.25576 n-local -683.50320 -692.45984 -684.92017 0.00250 -0.00282 -2.43159 augment 157.20216 169.37051 157.13383 -0.00014 0.00021 1.15427 Kinetic 10179.94423 10379.26794 10202.83078 0.06710 0.00029 3.88826 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80781 -14.79286 -13.98843 -0.00000 0.00000 0.42416 ------------------------------------------------------------------------------------- Total 2.27147 0.03206 1.56124 0.00000 0.00000 -0.16001 in kB 2.38232 0.03363 1.63743 0.00000 0.00000 -0.16782 external pressure = 1.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1527.63 direct lattice vectors reciprocal lattice vectors 19.875084376 0.000000000 -0.289518659 0.050387554 -0.062274691 0.005032092 9.937542188 8.028943896 -0.144759329 0.000000000 0.124549382 0.000000000 -0.957431264 0.000000000 9.586989875 0.001521660 0.000000000 0.104459992 length of vectors 19.877192961 12.776526918 9.634679522 0.080264342 0.124549382 0.104471074 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.001987 0.000000 -0.088347 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3740838653 eV energy without entropy= -689.3740838653 energy(sigma->0) = -689.37408387 d Force = 0.2172805E-01[ 0.129E-01, 0.306E-01] d Energy = 0.2214894E-01-0.421E-03 d Force = 0.1478662E+02[ 0.149E+02, 0.146E+02] d Ewald = 0.2058545E+02-0.580E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8413992E-01 (-0.3836262E+01) number of electron 560.0000064 magnetization augmentation part 35.0438709 magnetization free energy = -0.676994806751E+03 energy without entropy= -0.676994806751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5897407E-01 (-0.8951800E-01) number of electron 560.0000065 magnetization augmentation part 35.1098637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7994 0.7994 free energy = -0.677053780817E+03 energy without entropy= -0.677053780817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6135590E-02 (-0.2070268E-02) number of electron 560.0000065 magnetization augmentation part 35.1097163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 1.1212 1.5697 free energy = -0.677047645227E+03 energy without entropy= -0.677047645227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2188511E-02 (-0.1615328E-02) number of electron 560.0000065 magnetization augmentation part 35.0959417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.2247 0.9493 0.9493 free energy = -0.677045456716E+03 energy without entropy= -0.677045456716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.6482792E-04 (-0.2985515E-03) number of electron 560.0000065 magnetization augmentation part 35.0959417 magnetization free energy = -0.677045391888E+03 energy without entropy= -0.677045391888E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3786211272 eV energy without entropy= -689.3786211272 energy(sigma->0) = -689.37862113 d Force = 0.1685084E-02[-0.224E-01, 0.257E-01] d Energy = 0.4537262E-02-0.285E-02 d Force = 0.3040232E+02[ 0.310E+02, 0.298E+02] d Ewald = 0.4206761E+02-0.117E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1183990E-01 (-0.8321781E+00) number of electron 560.0000064 magnetization augmentation part 35.1333410 magnetization free energy = -0.677057296615E+03 energy without entropy= -0.677057296615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1199006E-01 (-0.1828306E-01) number of electron 560.0000063 magnetization augmentation part 35.1043813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 0.8672 free energy = -0.677069286674E+03 energy without entropy= -0.677069286674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1524720E-02 (-0.4876855E-03) number of electron 560.0000063 magnetization augmentation part 35.1000029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 1.1586 1.4875 free energy = -0.677067761954E+03 energy without entropy= -0.677067761954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.4762825E-03 (-0.2822149E-03) number of electron 560.0000063 magnetization augmentation part 35.1000029 magnetization free energy = -0.677067285671E+03 energy without entropy= -0.677067285671E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39212 -0.00000 3.82418 -0.011144 -0.000000 0.026960 5.51814 -0.00000 5.46929 0.011144 -0.000000 -0.026960 2.87938 -0.00000 8.77767 -0.015584 -0.000000 0.024793 16.03088 -0.00000 0.51580 0.015584 -0.000000 -0.024793 22.93372 4.93155 7.73181 0.022511 -0.003791 -0.004857 15.84647 4.93155 1.26692 -0.022511 -0.003791 0.004857 5.91150 3.09164 1.41429 -0.022511 0.003791 0.004857 12.99876 3.09164 7.87918 0.022511 0.003791 -0.004857 9.45513 -0.00000 4.64674 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.48764 4.01160 4.72042 -0.000000 -0.000000 -0.000000 14.42261 4.01160 4.57305 -0.000000 -0.000000 -0.000000 19.64784 3.98457 2.11106 0.005124 0.145990 -0.105478 19.13235 3.98457 6.88768 -0.005124 0.145990 0.105478 9.19738 4.03863 7.03505 -0.005124 -0.145990 0.105478 9.71287 4.03863 2.25842 0.005124 -0.145990 -0.105478 21.28646 5.27043 4.64042 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8.88340 -0.014246 -0.000000 0.179359 6.73291 -0.00000 0.41007 0.014246 -0.000000 -0.179359 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3830470427 eV energy without entropy= -689.3830470427 energy(sigma->0) = -689.38304704 d Force = 0.3194026E-02[-0.404E-02, 0.104E-01] d Energy = 0.4425915E-02-0.123E-02 d Force =-0.1431777E+02[-0.142E+02,-0.144E+02] d Ewald =-0.1974582E+02 0.543E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8075765E-02 (-0.4350877E+00) number of electron 560.0000061 magnetization augmentation part 35.0830511 magnetization free energy = -0.677075837719E+03 energy without entropy= -0.677075837719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7613832E-02 (-0.9568786E-02) number of electron 560.0000061 magnetization augmentation part 35.0950434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8889 0.8889 free energy = -0.677083451551E+03 energy without entropy= -0.677083451551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.7772683E-03 (-0.1962722E-03) number of electron 560.0000061 magnetization augmentation part 35.0950434 magnetization free energy = -0.677082674282E+03 energy without entropy= -0.677082674282E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5359 2 -35.5359 3 -35.2284 4 -35.2284 5 -35.0532 6 -35.0532 7 -35.0532 8 -35.0532 9 -39.0377 10 -39.3141 11 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-0.01251 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 1525.94 direct lattice vectors reciprocal lattice vectors 19.871022713 0.000000000 -0.297701752 0.050400212 -0.062347747 0.005051237 9.935511356 8.019535921 -0.148850876 0.000000000 0.124695495 0.000000000 -0.961138509 0.000000000 9.590044850 0.001564563 0.000000000 0.104431604 length of vectors 19.873252627 12.769083714 9.638088372 0.080330181 0.124695495 0.104443323 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.838E-05 0.619E+02 0.124E+03 0.119E-10 -.621E+02 0.753E+00 0.000E+00 0.268E+00 -.398E-01 -.216E-05 -.921E-02 0.125E+03 -.838E-05 -.619E+02 -.124E+03 -.991E-11 0.621E+02 -.753E+00 0.000E+00 -.268E+00 0.398E-01 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-0.041433 0.065199 3.70584 2.00218 3.09716 -0.005723 0.046608 -0.011156 15.20405 2.00218 6.19518 0.005723 0.046608 0.011156 25.13956 6.01736 6.04633 0.005723 -0.046608 0.011156 13.64135 6.01736 2.94831 -0.005723 -0.046608 -0.011156 22.61699 3.18152 2.43706 0.069766 -0.026280 0.006849 16.16392 3.18152 6.55759 -0.069766 -0.026280 -0.006849 6.22841 4.83802 6.70644 -0.069766 0.026280 -0.006849 12.68148 4.83802 2.58591 0.069766 0.026280 0.006849 13.16997 -0.00000 7.62954 0.078540 0.000000 -0.066153 5.73991 -0.00000 1.66280 -0.078540 0.000000 0.066153 12.18048 -0.00000 8.88628 -0.023137 0.000000 0.132656 6.72940 -0.00000 0.40606 0.023137 0.000000 -0.132656 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4072485228 eV energy without entropy= -689.4072485228 energy(sigma->0) = -689.40724852 d Force = 0.2436562E-01[ 0.189E-01, 0.298E-01] d Energy = 0.2420148E-01 0.164E-03 d Force = 0.9417302E+01[ 0.948E+01, 0.936E+01] d Ewald = 0.1142809E+02-0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024201 1 .order -0.025218 -0.030402 -0.020033 (g-gl).g = 0.115E+00 g.g = 0.133E+00 gl.gl = 0.110E+00 g(Force) = 0.129E+00 g(Stress)= 0.359E-02 ortho = 0.117E-01 gamma = 1.04528 trial = 0.20964 opt step = 0.61466 (harmonic = 0.61466) maximal distance =0.04232450 next E = -689.427617 (d E = -0.04457) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2272206E-01 (-0.1608712E+01) number of electron 560.0000052 magnetization augmentation part 35.0515289 magnetization free energy = -0.677060729489E+03 energy without entropy= -0.677060729489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2725639E-01 (-0.3479714E-01) number of electron 560.0000052 magnetization augmentation part 35.0758192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 0.9087 free energy = -0.677087985879E+03 energy without entropy= -0.677087985879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2540375E-02 (-0.8047607E-03) number of electron 560.0000052 magnetization augmentation part 35.0743898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 1.0112 2.0315 free energy = -0.677085445504E+03 energy without entropy= -0.677085445504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.6830323E-03 (-0.5747484E-03) number of electron 560.0000052 magnetization augmentation part 35.0743898 magnetization free energy = -0.677084762471E+03 energy without entropy= -0.677084762471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5481 2 -35.5481 3 -35.2367 4 -35.2367 5 -35.0563 6 -35.0563 7 -35.0563 8 -35.0563 9 -39.0334 10 -39.3018 11 -39.0372 12 -39.0372 13 -39.0235 14 -39.0235 15 -39.0235 16 -39.0235 17 -95.1303 18 -95.1303 19 -95.1303 20 -95.1303 21 -94.8694 22 -94.8694 23 -94.8694 24 -94.8694 25 -93.9017 26 -93.9017 27 -93.5129 28 -93.5129 29 -93.2430 30 -93.2430 31 -93.2430 32 -93.2430 33 -74.3607 34 -74.3607 35 -74.3607 36 -74.3607 37 -74.6009 38 -74.6009 39 -74.6009 40 -74.6009 41 -74.6137 42 -74.6137 43 -74.6137 44 -74.6137 45 -74.8209 46 -74.8209 47 -74.8209 48 -74.8209 49 -74.6294 50 -74.6294 51 -74.6294 52 -74.6294 53 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0.346E-10 -.232E-10 -.527E-10 -.497E-13 0.431E-12 0.853E-13 -.261E-14 0.000E+00 0.000E+00 -.125E-10 0.119E-10 -.711E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39892 -0.00000 3.82541 -0.010243 0.000000 0.016573 5.51025 -0.00000 5.46475 0.010243 0.000000 -0.016573 2.87174 -0.00000 8.77866 -0.005447 0.000000 0.012440 16.03743 -0.00000 0.51151 0.005447 0.000000 -0.012440 22.94030 4.92379 7.72630 0.005173 -0.005693 -0.007573 15.84199 4.92379 1.26043 -0.005173 -0.005693 0.007573 5.90543 3.08867 1.41215 -0.005173 0.005693 0.007573 13.00374 3.08867 7.87802 0.005173 0.005693 -0.007573 9.45458 -0.00000 4.64508 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.48630 4.00623 4.72094 0.000000 0.000000 0.000000 14.42286 4.00623 4.56922 0.000000 0.000000 0.000000 19.65390 3.98093 2.10642 0.012226 0.154488 -0.105150 19.12839 3.98093 6.88030 -0.012226 0.154488 0.105150 9.19183 4.03153 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-0.023654 0.000000 -0.044145 5.73536 -0.00000 1.65791 0.023654 0.000000 0.044145 12.18654 -0.00000 8.89186 -0.039069 0.000000 0.035619 6.72263 -0.00000 0.39830 0.039069 0.000000 -0.035619 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4263578604 eV energy without entropy= -689.4263578604 energy(sigma->0) = -689.42635786 d Force = 0.1473550E-01[-0.702E-02, 0.365E-01] d Energy = 0.1910934E-01-0.437E-02 d Force = 0.1853413E+02[ 0.188E+02, 0.183E+02] d Ewald = 0.2245459E+02-0.392E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4995276E-02 (-0.4531643E+00) number of electron 560.0000043 magnetization augmentation part 35.0566070 magnetization free energy = -0.677090440780E+03 energy without entropy= -0.677090440780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.7470684E-02 (-0.9908632E-02) number of electron 560.0000043 magnetization augmentation part 35.0733412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 1.0611 free energy = -0.677097911463E+03 energy without entropy= -0.677097911463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.6990982E-03 (-0.2924919E-03) number of electron 560.0000043 magnetization augmentation part 35.0733412 magnetization free energy = -0.677097212365E+03 energy without entropy= -0.677097212365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5465 2 -35.5465 3 -35.2295 4 -35.2295 5 -35.0523 6 -35.0523 7 -35.0523 8 -35.0523 9 -39.0264 10 -39.2870 11 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2.95023 3.15124 -0.015265 -0.037710 0.074261 10.77828 2.95023 6.13683 0.015265 -0.037710 -0.074261 20.84152 6.57136 4.05141 0.024077 -0.095512 0.057735 17.94472 6.57136 4.93065 -0.024077 -0.095512 -0.057735 8.00683 1.43565 5.08366 -0.024077 0.095512 -0.057735 10.90363 1.43565 4.20441 0.024077 0.095512 0.057735 20.29448 1.41967 8.82350 0.085983 0.093005 -0.020981 18.49176 1.41967 0.15856 -0.085983 0.093005 0.020981 8.55387 6.58734 0.31156 -0.085983 -0.093005 0.020981 10.35659 6.58734 8.97650 0.085983 -0.093005 -0.020981 21.24222 2.94243 1.15960 0.071703 0.020908 -0.111309 17.54402 2.94243 7.82246 -0.071703 0.020908 0.111309 7.60613 5.06457 7.97546 -0.071703 -0.020908 0.111309 11.30433 5.06457 1.31260 0.071703 -0.020908 -0.111309 22.78223 5.34664 4.74066 -0.056392 -0.035666 -0.011972 16.00401 5.34664 4.24140 0.056392 -0.035666 0.011972 6.06612 2.66036 4.39440 0.056392 0.035666 0.011972 12.84434 2.66036 4.89366 -0.056392 0.035666 -0.011972 3.37972 2.66421 0.11491 -0.084721 -0.031901 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-0.142809 0.073711 9.81139 6.44893 7.06837 0.131006 -0.142809 -0.073711 3.70587 1.99960 3.08951 -0.019974 0.042142 -0.013384 15.20459 1.99960 6.19856 0.019974 0.042142 0.013384 25.14248 6.00741 6.04555 0.019974 -0.042142 0.013384 13.64376 6.00741 2.93651 -0.019974 -0.042142 -0.013384 22.62318 3.17984 2.42933 -0.130190 0.014862 -0.090587 16.16305 3.17984 6.55273 0.130190 0.014862 0.090587 6.22517 4.82717 6.70573 0.130190 -0.014862 0.090587 12.68530 4.82717 2.58233 -0.130190 -0.014862 -0.090587 13.17693 -0.00000 7.63257 -0.069573 -0.000000 -0.029819 5.73353 -0.00000 1.65549 0.069573 -0.000000 0.029819 12.19071 -0.00000 8.89423 -0.042311 -0.000000 -0.001979 6.71975 -0.00000 0.39383 0.042311 -0.000000 0.001979 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4503859161 eV energy without entropy= -689.4503859161 energy(sigma->0) = -689.45038592 d Force = 0.2094775E-01[ 0.187E-01, 0.232E-01] d Energy = 0.2402806E-01-0.308E-02 d Force =-0.4583074E+01[-0.449E+01,-0.467E+01] d Ewald =-0.8154651E-01-0.450E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024028 1 .order -0.022740 -0.025144 -0.020336 (g-gl).g = 0.163E+00 g.g = 0.154E+00 gl.gl = 0.133E+00 g(Force) = 0.149E+00 g(Stress)= 0.557E-02 ortho =-0.134E-01 gamma = 1.22850 trial = 0.18227 opt step = 0.72908 (harmonic = 0.95312) maximal distance =0.06622131 next E = -689.492099 (d E = -0.06574) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6591136E-01 (-0.4045546E+01) number of electron 560.0000016 magnetization augmentation part 35.0370665 magnetization free energy = -0.677032000099E+03 energy without entropy= -0.677032000099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6361718E-01 (-0.8670161E-01) number of electron 560.0000016 magnetization augmentation part 35.0844640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 1.0825 free energy = -0.677095617276E+03 energy without entropy= -0.677095617276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6803745E-02 (-0.2794252E-02) number of electron 560.0000016 magnetization augmentation part 35.0979890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 1.0422 1.7598 free energy = -0.677088813531E+03 energy without entropy= -0.677088813531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1162049E-02 (-0.1077205E-02) number of electron 560.0000016 magnetization augmentation part 35.0907240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.1982 1.0076 1.0076 free energy = -0.677087651483E+03 energy without entropy= -0.677087651483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2611468E-04 (-0.1362579E-03) number of electron 560.0000016 magnetization augmentation part 35.0907240 magnetization free energy = -0.677087625368E+03 energy without entropy= -0.677087625368E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.2083 4 -35.2083 5 -35.0555 6 -35.0555 7 -35.0555 8 -35.0555 9 -38.9965 10 -39.2178 11 -39.0071 12 -39.0071 13 -39.0370 14 -39.0370 15 -39.0370 16 -39.0370 17 -95.1172 18 -95.1172 19 -95.1172 20 -95.1172 21 -94.8507 22 -94.8507 23 -94.8507 24 -94.8507 25 -93.8961 26 -93.8961 27 -93.4751 28 -93.4751 29 -93.2418 30 -93.2418 31 -93.2418 32 -93.2418 33 -74.4201 34 -74.4201 35 -74.4201 36 -74.4201 37 -74.5819 38 -74.5819 39 -74.5819 40 -74.5819 41 -74.6428 42 -74.6428 43 -74.6428 44 -74.6428 45 -74.7783 46 -74.7783 47 -74.7783 48 -74.7783 49 -74.5671 50 -74.5672 51 -74.5671 52 -74.5672 53 -74.5110 54 -74.5110 55 -74.5110 56 -74.5110 57 -74.7133 58 -74.7133 59 -74.7133 60 -74.7133 61 -74.1567 62 -74.1567 63 -74.1567 64 -74.1567 65 -75.2589 66 -75.2589 67 -74.7601 68 -74.7601 69 -75.0996 70 -75.0996 71 -75.0996 72 -75.0996 73 -74.7488 74 -74.7488 75 -74.7488 76 -74.7488 77 -75.2518 78 -75.2518 79 -75.2518 80 -75.2518 81 -75.1394 82 -75.1394 83 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19.80408 1.56799 6.92239 0.121713 0.159397 -0.116344 18.99400 1.56799 2.04567 -0.121713 0.159397 0.116344 9.05213 6.42264 2.20252 -0.121713 -0.159397 0.116344 9.86221 6.42264 7.07924 0.121713 -0.159397 -0.116344 3.70627 1.99752 3.08045 -0.015220 -0.093875 -0.026838 15.20807 1.99752 6.20131 0.015220 -0.093875 0.026838 25.14994 5.99312 6.04446 0.015220 0.093875 0.026838 13.64814 5.99312 2.92360 -0.015220 0.093875 -0.026838 22.63128 3.17708 2.42016 -0.171415 0.017761 -0.110512 16.16680 3.17708 6.54789 0.171415 0.017761 0.110512 6.22493 4.81355 6.70474 0.171415 -0.017761 0.110512 12.68941 4.81355 2.57701 -0.171415 -0.017761 -0.110512 13.18630 -0.00000 7.63350 -0.219188 0.000000 0.015339 5.72804 -0.00000 1.64826 0.219188 0.000000 -0.015339 12.20323 -0.00000 8.90134 -0.053578 0.000000 -0.130651 6.71111 -0.00000 0.38042 0.053578 0.000000 0.130651 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4752827571 eV energy without entropy= -689.4752827571 energy(sigma->0) = -689.47528276 d Force = 0.2403369E-01[-0.791E-02, 0.560E-01] d Energy = 0.2489684E-01-0.863E-03 d Force =-0.1267569E+02[-0.119E+02,-0.135E+02] d Ewald = 0.9107597E+00-0.136E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1986136E-03 (-0.9895715E+00) number of electron 560.0000021 magnetization augmentation part 35.0902598 magnetization free energy = -0.677087452869E+03 energy without entropy= -0.677087452869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1856078E-01 (-0.2110016E-01) number of electron 560.0000021 magnetization augmentation part 35.1026577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 1.0687 free energy = -0.677106013647E+03 energy without entropy= -0.677106013647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1482158E-02 (-0.4916831E-03) number of electron 560.0000021 magnetization augmentation part 35.1085639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 1.0430 1.9828 free energy = -0.677104531489E+03 energy without entropy= -0.677104531489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.2593076E-03 (-0.2537666E-03) number of electron 560.0000021 magnetization augmentation part 35.1085639 magnetization free energy = -0.677104272181E+03 energy without entropy= -0.677104272181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5581 2 -35.5581 3 -35.2022 4 -35.2022 5 -35.0539 6 -35.0539 7 -35.0539 8 -35.0539 9 -39.0071 10 -39.2000 11 -38.9927 12 -38.9927 13 -39.0396 14 -39.0396 15 -39.0396 16 -39.0396 17 -95.1159 18 -95.1159 19 -95.1159 20 -95.1159 21 -94.8399 22 -94.8399 23 -94.8399 24 -94.8399 25 -93.8927 26 -93.8927 27 -93.4590 28 -93.4590 29 -93.2305 30 -93.2305 31 -93.2305 32 -93.2305 33 -74.3993 34 -74.3993 35 -74.3993 36 -74.3993 37 -74.5815 38 -74.5815 39 -74.5815 40 -74.5815 41 -74.6246 42 -74.6246 43 -74.6246 44 -74.6246 45 -74.7984 46 -74.7984 47 -74.7984 48 -74.7984 49 -74.5616 50 -74.5616 51 -74.5616 52 -74.5616 53 -74.4995 54 -74.4995 55 -74.4995 56 -74.4995 57 -74.7131 58 -74.7131 59 -74.7131 60 -74.7131 61 -74.1767 62 -74.1768 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41679 -0.00000 3.82857 -0.012095 0.000000 0.008900 5.49852 -0.00000 5.45178 0.012095 0.000000 -0.008900 2.85910 -0.00000 8.77504 -0.010732 0.000000 0.006509 16.05621 -0.00000 0.50532 0.010732 0.000000 -0.006509 22.96277 4.90407 7.71370 -0.001928 -0.006098 -0.016751 15.83849 4.90407 1.25056 0.001928 -0.006098 0.016751 5.89552 3.08056 1.40861 0.001928 0.006098 0.016751 13.01979 3.08056 7.87175 -0.001928 0.006098 -0.016751 9.45765 -0.00000 4.64018 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48617 3.99232 4.71920 0.000000 0.000000 -0.000000 14.42914 3.99232 4.56115 0.000000 0.000000 -0.000000 19.67366 3.97894 2.09417 0.008637 0.039633 -0.039148 19.12760 3.97894 6.87009 -0.008637 0.039633 0.039148 9.18462 4.00570 7.02814 -0.008637 -0.039633 0.039148 9.73069 4.00570 2.25222 0.008637 -0.039633 -0.039148 21.30851 5.23936 4.63564 -0.076865 0.008677 -0.058377 17.49275 5.23936 4.32862 0.076865 0.008677 0.058377 7.54978 2.74528 4.48667 0.076865 -0.008677 0.058377 11.36553 2.74528 4.79369 -0.076865 -0.008677 -0.058377 17.00646 2.73251 9.20005 0.032078 -0.142817 0.042729 21.79480 2.73251 -0.23579 -0.032078 -0.142817 -0.042729 11.85183 5.25213 -0.07774 -0.032078 0.142817 -0.042729 7.06348 5.25213 9.35810 0.032078 0.142817 0.042729 3.94135 -0.00000 2.45757 -0.056222 0.000000 0.055868 14.97396 -0.00000 6.82279 0.056222 0.000000 -0.055868 2.18427 -0.00000 5.63462 -0.013837 0.000000 0.022382 16.73104 -0.00000 3.64574 0.013837 0.000000 -0.022382 23.41317 6.18730 0.92226 0.019350 0.003660 0.016163 15.38809 6.18730 8.04200 -0.019350 0.003660 -0.016163 5.44511 1.79733 8.20005 -0.019350 -0.003660 -0.016163 13.47019 1.79733 1.08031 0.019350 -0.003660 0.016163 20.37907 3.83163 8.47014 0.020692 0.125692 0.016479 18.42219 3.83163 0.49412 -0.020692 0.125692 -0.016479 8.47921 4.15301 0.65216 -0.020692 -0.125692 -0.016479 10.43610 4.15301 8.62819 0.020692 -0.125692 0.016479 20.91254 4.13363 3.74531 0.008552 -0.162646 -0.189003 17.88872 4.13363 5.21895 -0.008552 -0.162646 0.189003 7.94575 3.85101 5.37700 -0.008552 0.162646 0.189003 10.96956 3.85101 3.90336 0.008552 0.162646 -0.189003 20.71642 5.03785 5.97169 0.104064 0.081425 0.055943 18.08484 5.03785 2.99257 -0.104064 0.081425 -0.055943 8.14186 2.94679 3.15062 -0.104064 -0.081425 -0.055943 10.77345 2.94679 6.12974 0.104064 -0.081425 0.055943 20.85012 6.54359 4.03911 0.060324 0.113614 0.063834 17.95114 6.54359 4.92515 -0.060324 0.113614 -0.063834 8.00816 1.44105 5.08320 -0.060324 -0.113614 -0.063834 10.90715 1.44105 4.19716 0.060324 -0.113614 0.063834 20.29589 1.43401 8.79122 0.044374 -0.108679 0.000427 18.50537 1.43401 0.17304 -0.044374 -0.108679 -0.000427 8.56240 6.55063 0.33108 -0.044374 0.108679 -0.000427 10.35291 6.55063 8.94927 0.044374 0.108679 0.000427 21.24342 2.93829 1.13508 0.127906 0.062987 -0.015536 17.55785 2.93829 7.82919 -0.127906 0.062987 0.015536 7.61487 5.04635 7.98723 -0.127906 -0.062987 0.015536 11.30044 5.04635 1.29312 0.127906 -0.062987 -0.015536 22.79496 5.32612 4.73644 -0.077908 0.038305 0.057455 16.00630 5.32612 4.22783 0.077908 0.038305 -0.057455 6.06333 2.65851 4.38587 0.077908 -0.038305 -0.057455 12.85198 2.65851 4.89448 -0.077908 -0.038305 0.057455 3.37868 2.65621 0.10966 -0.041823 0.043217 0.019783 15.53663 2.65621 9.17069 0.041823 0.043217 -0.019783 25.47960 5.32843 9.01265 0.041823 -0.043217 -0.019783 13.32166 5.32843 -0.04839 -0.041823 -0.043217 0.019783 0.83479 -0.00000 1.94240 0.052676 0.000000 -0.008778 18.08052 -0.00000 7.33796 -0.052676 0.000000 0.008778 9.99807 -0.00000 6.57462 -0.044339 0.000000 0.053229 8.91724 -0.00000 2.70574 0.044339 0.000000 -0.053229 3.61129 2.71735 6.08429 -0.021934 -0.045511 0.073628 15.30402 2.71735 3.19607 0.021934 -0.045511 -0.073628 25.24699 5.26729 3.03802 0.021934 0.045511 -0.073628 13.55427 5.26729 5.92624 -0.021934 0.045511 0.073628 20.41092 5.81691 1.42853 0.067911 -0.065044 0.024094 18.39034 5.81691 7.53573 -0.067911 -0.065044 -0.024094 8.44736 2.16773 7.69378 -0.067911 0.065044 -0.024094 10.46795 2.16773 1.58658 0.067911 0.065044 0.024094 19.66326 2.09688 6.10509 0.044604 0.054321 0.070233 19.13800 2.09688 2.85917 -0.044604 0.054321 -0.070233 9.19502 5.88776 3.01722 -0.044604 -0.054321 -0.070233 9.72028 5.88776 6.26314 0.044604 -0.054321 0.070233 3.59648 2.97161 3.18324 -0.029080 0.081037 -0.017191 15.31883 2.97161 6.09712 0.029080 0.081037 0.017191 25.26180 5.01302 5.93907 0.029080 -0.081037 0.017191 13.53946 5.01302 3.02519 -0.029080 -0.081037 -0.017191 12.23371 -0.00000 7.92275 0.012422 0.000000 0.015798 6.68160 -0.00000 1.35761 -0.012422 0.000000 -0.015798 1.81960 -0.00000 1.91179 0.009607 0.000000 0.098990 17.09571 -0.00000 7.36857 -0.009607 0.000000 -0.098990 0.62496 -0.00000 2.89400 -0.095479 0.000000 -0.078572 18.29035 -0.00000 6.38636 0.095479 0.000000 0.078572 10.90002 -0.00000 7.00436 -0.008365 0.000000 0.040150 8.01529 -0.00000 2.27599 0.008365 0.000000 -0.040150 9.36942 -0.00000 7.31477 0.037151 0.000000 0.071644 9.54589 -0.00000 1.96558 -0.037151 0.000000 -0.071644 4.22040 2.42292 6.83173 -0.047741 -0.029105 -0.049148 14.69491 2.42292 2.44862 0.047741 -0.029105 0.049148 24.63789 5.56172 2.29057 0.047741 0.029105 0.049148 14.16337 5.56172 6.67369 -0.047741 0.029105 -0.049148 3.06923 1.92291 5.83903 0.064134 0.060533 0.021618 15.84608 1.92291 3.44132 -0.064134 0.060533 -0.021618 25.78906 6.06172 3.28328 -0.064134 -0.060533 -0.021618 13.01220 6.06172 5.68098 0.064134 -0.060533 0.021618 21.28057 5.74254 0.96539 -0.038219 0.031758 -0.012319 17.52070 5.74254 7.99887 0.038219 0.031758 0.012319 7.57772 2.24210 8.15692 0.038219 -0.031758 0.012319 11.33759 2.24210 1.12344 -0.038219 -0.031758 -0.012319 20.65265 6.23160 2.29649 -0.101308 -0.007528 -0.080094 18.14862 6.23160 6.66778 0.101308 -0.007528 0.080094 8.20564 1.75304 6.82582 0.101308 0.007528 0.080094 10.70967 1.75304 2.45453 -0.101308 0.007528 -0.080094 20.41922 1.92181 5.51032 -0.054513 0.004559 0.025111 18.38204 1.92181 3.45394 0.054513 0.004559 -0.025111 8.43906 6.06283 3.61199 0.054513 -0.004559 -0.025111 10.47625 6.06283 5.66837 -0.054513 -0.004559 0.025111 19.83008 1.57511 6.92545 0.133498 0.089754 -0.030335 18.97118 1.57511 2.03881 -0.133498 0.089754 0.030335 9.02821 6.40953 2.19686 -0.133498 -0.089754 0.030335 9.88710 6.40953 7.08350 0.133498 -0.089754 -0.030335 3.70615 1.99563 3.07623 -0.016562 -0.036495 -0.012547 15.20915 1.99563 6.20412 0.016562 -0.036495 0.012547 25.15213 5.98901 6.04607 0.016562 0.036495 0.012547 13.64913 5.98901 2.91819 -0.016562 0.036495 -0.012547 22.63110 3.17668 2.41581 -0.024491 -0.012639 -0.032617 16.17016 3.17668 6.54845 0.024491 -0.012639 0.032617 6.22718 4.80796 6.70649 0.024491 0.012639 0.032617 12.68813 4.80796 2.57386 -0.024491 0.012639 -0.032617 13.18704 -0.00000 7.63525 -0.114194 0.000000 0.001418 5.72827 -0.00000 1.64511 0.114194 0.000000 -0.001418 12.20790 -0.00000 8.90388 -0.044797 0.000000 -0.044086 6.70740 -0.00000 0.37647 0.044797 0.000000 0.044086 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5029753327 eV energy without entropy= -689.5029753327 energy(sigma->0) = -689.50297533 d Force = 0.2831701E-01[ 0.143E-01, 0.424E-01] d Energy = 0.2769258E-01 0.624E-03 d Force =-0.1350008E+02[-0.134E+02,-0.136E+02] d Ewald =-0.8669597E+01-0.483E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027693 1 .order -0.026456 -0.040858 -0.012055 (g-gl).g = 0.134E+00 g.g = 0.159E+00 gl.gl = 0.154E+00 g(Force) = 0.158E+00 g(Stress)= 0.163E-02 ortho =-0.223E-01 gamma = 0.86593 trial = 0.29163 opt step = 0.41369 (harmonic = 0.41369) maximal distance =0.03496589 next E = -689.504262 (d E = -0.02898) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.3873288E-02 (-0.1739368E+00) number of electron 560.0000024 magnetization augmentation part 35.1064007 magnetization free energy = -0.677100658201E+03 energy without entropy= -0.677100658201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3261917E-02 (-0.3750888E-02) number of electron 560.0000024 magnetization augmentation part 35.1112727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 1.0685 free energy = -0.677103920118E+03 energy without entropy= -0.677103920118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2669226E-03 (-0.8313296E-04) number of electron 560.0000024 magnetization augmentation part 35.1112727 magnetization free energy = -0.677103653196E+03 energy without entropy= -0.677103653196E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5580 2 -35.5580 3 -35.1988 4 -35.1988 5 -35.0516 6 -35.0516 7 -35.0516 8 -35.0516 9 -39.0132 10 -39.1928 11 -38.9865 12 -38.9864 13 -39.0397 14 -39.0397 15 -39.0397 16 -39.0397 17 -95.1150 18 -95.1150 19 -95.1150 20 -95.1150 21 -94.8380 22 -94.8380 23 -94.8380 24 -94.8380 25 -93.8896 26 -93.8896 27 -93.4513 28 -93.4513 29 -93.2256 30 -93.2256 31 -93.2256 32 -93.2256 33 -74.4021 34 -74.4021 35 -74.4021 36 -74.4021 37 -74.5814 38 -74.5814 39 -74.5814 40 -74.5814 41 -74.6176 42 -74.6176 43 -74.6176 44 -74.6176 45 -74.8016 46 -74.8016 47 -74.8016 48 -74.8016 49 -74.5587 50 -74.5587 51 -74.5587 52 -74.5587 53 -74.4864 54 -74.4864 55 -74.4864 56 -74.4864 57 -74.7169 58 -74.7169 59 -74.7169 60 -74.7169 61 -74.1838 62 -74.1838 63 -74.1838 64 -74.1838 65 -75.2153 66 -75.2153 67 -74.7944 68 -74.7944 69 -75.0831 70 -75.0831 71 -75.0831 72 -75.0831 73 -74.7914 74 -74.7914 75 -74.7914 76 -74.7914 77 -75.2282 78 -75.2282 79 -75.2282 80 -75.2282 81 -75.1231 82 -75.1231 83 -75.1231 84 -75.1231 85 -74.9247 86 -74.9247 87 -38.7381 88 -38.7381 89 -39.0849 90 -39.0849 91 -37.9491 92 -37.9491 93 -38.8260 94 -38.8260 95 -38.2232 96 -38.2231 97 -38.2232 98 -38.2231 99 -38.5691 100 -38.5691 101 -38.5691 102 -38.5691 103 -38.2548 104 -38.2549 105 -38.2548 106 -38.2549 107 -38.3975 108 -38.3975 109 -38.3975 110 -38.3975 111 -38.9291 112 -38.9290 113 -38.9291 114 -38.9290 115 -38.7505 116 -38.7505 117 -38.7505 118 -38.7505 119 -38.6276 120 -38.6275 121 -38.6276 122 -38.6275 123 -38.4784 124 -38.4783 125 -38.4784 126 -38.4783 127 -38.4245 128 -38.4245 129 -38.6193 130 -38.6193 E-fermi : -0.2314 XC(G=0): -8.5521 alpha+bet : -7.7460 Fermi energy: -0.2314269525 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2737 2.00000 2 -28.2737 2.00000 3 -27.9303 2.00000 4 -27.9302 2.00000 5 -27.7806 2.00000 6 -27.7805 2.00000 7 -27.7734 2.00000 8 -27.7733 2.00000 9 -23.5819 2.00000 10 -23.5733 2.00000 11 -23.5191 2.00000 12 -23.5165 2.00000 13 -23.2654 2.00000 14 -23.2586 2.00000 15 -23.1972 2.00000 16 -23.1920 2.00000 17 -20.0709 2.00000 18 -20.0426 2.00000 19 -19.9397 2.00000 20 -19.9178 2.00000 21 -19.8967 2.00000 22 -19.8805 2.00000 23 -19.8255 2.00000 24 -19.8188 2.00000 25 -19.8075 2.00000 26 -19.7946 2.00000 27 -19.7873 2.00000 28 -19.7851 2.00000 29 -19.6814 2.00000 30 -19.6788 2.00000 31 -19.6474 2.00000 32 -19.6336 2.00000 33 -19.6256 2.00000 34 -19.6204 2.00000 35 -19.6045 2.00000 36 -19.6001 2.00000 37 -19.4122 2.00000 38 -19.3927 2.00000 39 -19.3403 2.00000 40 -19.3388 2.00000 41 -19.3133 2.00000 42 -19.2980 2.00000 43 -19.2864 2.00000 44 -19.2848 2.00000 45 -19.2731 2.00000 46 -19.2592 2.00000 47 -19.2123 2.00000 48 -19.2036 2.00000 49 -19.1794 2.00000 50 -19.1503 2.00000 51 -19.0792 2.00000 52 -19.0776 2.00000 53 -19.0756 2.00000 54 -19.0439 2.00000 55 -19.0218 2.00000 56 -19.0193 2.00000 57 -19.0041 2.00000 58 -18.9889 2.00000 59 -18.9778 2.00000 60 -18.9470 2.00000 61 -18.9083 2.00000 62 -18.8732 2.00000 63 -13.5653 2.00000 64 -13.5638 2.00000 65 -13.0332 2.00000 66 -13.0309 2.00000 67 -12.9657 2.00000 68 -12.9643 2.00000 69 -12.8457 2.00000 70 -12.8416 2.00000 71 -11.7787 2.00000 72 -11.7786 2.00000 73 -11.7710 2.00000 74 -11.7694 2.00000 75 -11.7462 2.00000 76 -11.7459 2.00000 77 -11.4619 2.00000 78 -11.4605 2.00000 79 -11.4298 2.00000 80 -11.4270 2.00000 81 -11.4186 2.00000 82 -11.4170 2.00000 83 -11.3646 2.00000 84 -11.3570 2.00000 85 -11.3250 2.00000 86 -11.3190 2.00000 87 -11.2950 2.00000 88 -11.2912 2.00000 89 -11.2664 2.00000 90 -11.2638 2.00000 91 -11.2631 2.00000 92 -11.2621 2.00000 93 -11.2517 2.00000 94 -11.2509 2.00000 95 -9.5877 2.00000 96 -9.4258 2.00000 97 -9.3823 2.00000 98 -9.2543 2.00000 99 -9.2169 2.00000 100 -9.0000 2.00000 101 -8.9744 2.00000 102 -8.8177 2.00000 103 -8.0957 2.00000 104 -7.9929 2.00000 105 -7.8152 2.00000 106 -7.8096 2.00000 107 -7.8080 2.00000 108 -7.7775 2.00000 109 -7.7634 2.00000 110 -7.7401 2.00000 111 -7.6598 2.00000 112 -7.6348 2.00000 113 -7.6343 2.00000 114 -7.5583 2.00000 115 -7.5530 2.00000 116 -7.5364 2.00000 117 -7.5290 2.00000 118 -7.5034 2.00000 119 -7.4609 2.00000 120 -7.4525 2.00000 121 -7.3841 2.00000 122 -7.3115 2.00000 123 -7.2898 2.00000 124 -7.1932 2.00000 125 -7.1081 2.00000 126 -7.1037 2.00000 127 -7.0594 2.00000 128 -7.0331 2.00000 129 -6.9210 2.00000 130 -6.8554 2.00000 131 -6.7813 2.00000 132 -6.7642 2.00000 133 -6.7366 2.00000 134 -6.7124 2.00000 135 -6.6605 2.00000 136 -6.6217 2.00000 137 -6.5399 2.00000 138 -6.5280 2.00000 139 -6.5081 2.00000 140 -6.3854 2.00000 141 -6.3738 2.00000 142 -6.3513 2.00000 143 -6.2330 2.00000 144 -6.2216 2.00000 145 -6.0890 2.00000 146 -6.0800 2.00000 147 -5.8883 2.00000 148 -5.8417 2.00000 149 -5.4752 2.00000 150 -5.4412 2.00000 151 -5.2580 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-0.039798 0.000000 -0.007740 6.70586 -0.00000 0.37482 0.039798 0.000000 0.007740 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5068955135 eV energy without entropy= -689.5068955135 energy(sigma->0) = -689.50689551 d Force = 0.4382703E-02[ 0.279E-02, 0.597E-02] d Energy = 0.3920181E-02 0.463E-03 d Force =-0.5568100E+01[-0.554E+01,-0.559E+01] d Ewald =-0.3540796E+01-0.203E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2897937E-01 (-0.1917660E+00) number of electron 560.0000021 magnetization augmentation part 35.1282329 magnetization free energy = -0.677132899484E+03 energy without entropy= -0.677132899484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1876409E-02 (-0.4541474E-02) number of electron 560.0000021 magnetization augmentation part 35.1071919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 1.0883 free energy = -0.677134775893E+03 energy without entropy= -0.677134775893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4947386E-03 (-0.2103351E-03) number of electron 560.0000021 magnetization augmentation part 35.1071919 magnetization free energy = -0.677134281154E+03 energy without entropy= -0.677134281154E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5684 2 -35.5684 3 -35.2077 4 -35.2077 5 -35.0594 6 -35.0594 7 -35.0594 8 -35.0594 9 -39.0261 10 -39.2016 11 -38.9959 12 -38.9959 13 -39.0466 14 -39.0466 15 -39.0466 16 -39.0466 17 -95.1261 18 -95.1261 19 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0.047547 25.26884 5.00994 5.94228 0.040496 0.020478 0.047547 13.54288 5.00994 3.02467 -0.040496 0.020478 -0.047547 12.23952 -0.00000 7.92890 -0.088133 0.000000 -0.022932 6.68086 -0.00000 1.35436 0.088133 0.000000 0.022932 1.82014 -0.00000 1.91744 0.045409 0.000000 0.092521 17.10024 -0.00000 7.36581 -0.045409 0.000000 -0.092521 0.61355 -0.00000 2.88514 -0.099038 0.000000 -0.069813 18.30683 -0.00000 6.39812 0.099038 0.000000 0.069813 10.90134 -0.00000 7.00613 -0.022892 0.000000 0.021731 8.01904 -0.00000 2.27713 0.022892 0.000000 -0.021731 9.37131 -0.00000 7.31483 0.030244 0.000000 0.067279 9.54907 -0.00000 1.96843 -0.030244 0.000000 -0.067279 4.22049 2.42131 6.83172 -0.014899 -0.047079 -0.007073 14.69989 2.42131 2.45154 0.014899 -0.047079 0.007073 24.64556 5.56208 2.29338 0.014899 0.047079 0.007073 14.16616 5.56208 6.67356 -0.014899 0.047079 -0.007073 3.07182 1.92053 5.83889 0.036780 0.020982 0.012614 15.84857 1.92053 3.44437 -0.036780 0.020982 -0.012614 25.79424 6.06286 3.28621 -0.036780 -0.020982 -0.012614 13.01749 6.06286 5.68073 0.036780 -0.020982 0.012614 21.28327 5.74193 0.96039 0.039335 0.026495 -0.041647 17.52845 5.74193 8.00656 -0.039335 0.026495 0.041647 7.58278 2.24146 8.16471 -0.039335 -0.026495 0.041647 11.33760 2.24146 1.11854 0.039335 -0.026495 -0.041647 20.66570 6.23072 2.29532 -0.073462 0.028995 -0.010383 18.14603 6.23072 6.67163 0.073462 0.028995 0.010383 8.20036 1.75267 6.82978 0.073462 -0.028995 0.010383 10.72002 1.75267 2.45347 -0.073462 -0.028995 -0.010383 20.41962 1.92798 5.50697 -0.029612 -0.002907 0.005420 18.39210 1.92798 3.45998 0.029612 -0.002907 -0.005420 8.44643 6.05541 3.61813 0.029612 0.002907 -0.005420 10.47395 6.05541 5.66513 -0.029612 0.002907 0.005420 19.85492 1.58173 6.93093 0.130518 0.050973 0.014540 18.95680 1.58173 2.03602 -0.130518 0.050973 -0.014540 9.01113 6.40166 2.19417 -0.130518 -0.050973 -0.014540 9.90925 6.40166 7.08908 0.130518 -0.050973 0.014540 3.70677 1.99484 3.07425 -0.026034 0.067329 0.002942 15.21361 1.99484 6.20901 0.026034 0.067329 -0.002942 25.15928 5.98855 6.05085 0.026034 -0.067329 -0.002942 13.65245 5.98855 2.91609 -0.026034 -0.067329 0.002942 22.63607 3.17721 2.41511 0.005394 -0.013112 -0.017324 16.17565 3.17721 6.55183 -0.005394 -0.013112 0.017324 6.22998 4.80618 6.70999 -0.005394 0.013112 0.017324 12.69040 4.80618 2.57327 0.005394 0.013112 -0.017324 13.18967 -0.00000 7.63945 -0.028726 0.000000 -0.010459 5.73071 -0.00000 1.64381 0.028726 0.000000 0.010459 12.21366 -0.00000 8.90883 -0.035910 0.000000 0.007599 6.70672 -0.00000 0.37443 0.035910 0.000000 -0.007599 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5288700224 eV energy without entropy= -689.5288700224 energy(sigma->0) = -689.52887002 d Force = 0.2055868E-01[ 0.157E-01, 0.254E-01] d Energy = 0.2197451E-01-0.142E-02 d Force = 0.3008767E+01[ 0.302E+01, 0.300E+01] d Ewald =-0.1479034E+01 0.449E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021975 1 .order -0.022045 -0.026953 -0.017138 (g-gl).g = 0.424E-01 g.g = 0.812E-01 gl.gl = 0.159E+00 g(Force) = 0.742E-01 g(Stress)= 0.694E-02 ortho = 0.154E-01 gamma = 0.26608 trial = 0.31604 opt step = 0.86788 (harmonic = 0.86788) maximal distance =0.02524393 next E = -689.543903 (d E = -0.03701) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2395536E-01 (-0.5817734E+00) number of electron 560.0000016 magnetization augmentation part 35.1266763 magnetization free energy = -0.677158731255E+03 energy without entropy= -0.677158731255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5559257E-02 (-0.1344532E-01) number of electron 560.0000016 magnetization augmentation part 35.0943085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1155 1.1155 free energy = -0.677164290512E+03 energy without entropy= -0.677164290512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1488781E-02 (-0.7095551E-03) number of electron 560.0000016 magnetization augmentation part 35.0825647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 1.0851 1.8092 free energy = -0.677162801731E+03 energy without entropy= -0.677162801731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.3074747E-03 (-0.2300867E-03) number of electron 560.0000016 magnetization augmentation part 35.0825647 magnetization free energy = -0.677162494257E+03 energy without entropy= -0.677162494257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5702 2 -35.5702 3 -35.2105 4 -35.2105 5 -35.0562 6 -35.0562 7 -35.0562 8 -35.0562 9 -39.0441 10 -39.2303 11 -39.0179 12 -39.0178 13 -39.0550 14 -39.0550 15 -39.0550 16 -39.0550 17 -95.1435 18 -95.1435 19 -95.1435 20 -95.1435 21 -94.8546 22 -94.8546 23 -94.8546 24 -94.8546 25 -93.9005 26 -93.9005 27 -93.4325 28 -93.4325 29 -93.2165 30 -93.2165 31 -93.2165 32 -93.2165 33 -74.3731 34 -74.3731 35 -74.3731 36 -74.3731 37 -74.5901 38 -74.5901 39 -74.5901 40 -74.5901 41 -74.6587 42 -74.6587 43 -74.6587 44 -74.6587 45 -74.8271 46 -74.8271 47 -74.8271 48 -74.8271 49 -74.6379 50 -74.6379 51 -74.6379 52 -74.6379 53 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alpha+bet : -7.7318 Fermi energy: -0.2298220289 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2863 2.00000 2 -28.2863 2.00000 3 -27.9426 2.00000 4 -27.9425 2.00000 5 -27.7855 2.00000 6 -27.7855 2.00000 7 -27.7784 2.00000 8 -27.7783 2.00000 9 -23.5506 2.00000 10 -23.5417 2.00000 11 -23.4882 2.00000 12 -23.4853 2.00000 13 -23.2497 2.00000 14 -23.2423 2.00000 15 -23.1809 2.00000 16 -23.1754 2.00000 17 -20.0769 2.00000 18 -20.0484 2.00000 19 -19.9558 2.00000 20 -19.9334 2.00000 21 -19.9035 2.00000 22 -19.8880 2.00000 23 -19.8576 2.00000 24 -19.8470 2.00000 25 -19.8180 2.00000 26 -19.8010 2.00000 27 -19.7820 2.00000 28 -19.7798 2.00000 29 -19.7267 2.00000 30 -19.7250 2.00000 31 -19.6844 2.00000 32 -19.6623 2.00000 33 -19.6597 2.00000 34 -19.6496 2.00000 35 -19.6466 2.00000 36 -19.6384 2.00000 37 -19.4074 2.00000 38 -19.3858 2.00000 39 -19.3489 2.00000 40 -19.3456 2.00000 41 -19.3320 2.00000 42 -19.3202 2.00000 43 -19.2777 2.00000 44 -19.2749 2.00000 45 -19.2606 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2.00000 196 -2.9861 2.00000 197 -2.9753 2.00000 198 -2.9499 2.00000 199 -2.9343 2.00000 200 -2.8971 2.00000 201 -2.8702 2.00000 202 -2.8144 2.00000 203 -2.7561 2.00000 204 -2.7237 2.00000 205 -2.7166 2.00000 206 -2.6945 2.00000 207 -2.6790 2.00000 208 -2.6583 2.00000 209 -2.5242 2.00000 210 -2.5088 2.00000 211 -2.4418 2.00000 212 -2.3976 2.00000 213 -2.3962 2.00000 214 -2.3577 2.00000 215 -2.3115 2.00000 216 -2.2736 2.00000 217 -2.2609 2.00000 218 -2.2018 2.00000 219 -2.1543 2.00000 220 -2.1085 2.00000 221 -2.0611 2.00000 222 -2.0462 2.00000 223 -2.0334 2.00000 224 -1.9252 2.00000 225 -1.9239 2.00000 226 -1.9161 2.00000 227 -1.9034 2.00000 228 -1.8678 2.00000 229 -1.7229 2.00000 230 -1.7109 2.00000 231 -1.6967 2.00000 232 -1.6653 2.00000 233 -1.6318 2.00000 234 -1.6226 2.00000 235 -1.5412 2.00000 236 -1.5292 2.00000 237 -1.4276 2.00000 238 -1.4185 2.00000 239 -1.3717 2.00000 240 -1.3538 2.00000 241 -1.3371 2.00000 242 -1.3309 2.00000 243 -1.3246 2.00000 244 -1.3126 2.00000 245 -1.2975 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7.1444 0.00000 297 7.1571 0.00000 298 7.2359 0.00000 299 7.3104 0.00000 300 7.4372 0.00000 301 7.4957 0.00000 302 7.5199 0.00000 303 7.5509 0.00000 304 7.5911 0.00000 305 7.6161 0.00000 306 7.6207 0.00000 307 7.6313 0.00000 308 7.7036 0.00000 309 7.7294 0.00000 310 7.7839 0.00000 311 7.7895 0.00000 312 7.8005 0.00000 313 7.8728 0.00000 314 7.9533 0.00000 315 7.9587 0.00000 316 7.9857 0.00000 317 7.9956 0.00000 318 8.0079 0.00000 319 8.0186 0.00000 320 8.0342 0.00000 321 8.0685 0.00000 322 8.0905 0.00000 323 8.1140 0.00000 324 8.1430 0.00000 325 8.2434 0.00000 326 8.2658 0.00000 327 8.2878 0.00000 328 8.3291 0.00000 329 8.3827 0.00000 330 8.4245 0.00000 331 8.4620 0.00000 332 8.4684 0.00000 333 8.4830 0.00000 334 8.5173 0.00000 335 8.5302 0.00000 336 8.5347 0.00000 337 8.5935 0.00000 338 8.5980 0.00000 339 8.6776 0.00000 340 8.6816 0.00000 341 8.7010 0.00000 342 8.7342 0.00000 343 8.7381 0.00000 344 8.8096 0.00000 345 8.8601 0.00000 346 8.8683 0.00000 347 8.8684 0.00000 348 8.8834 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-0.00000 7.64551 0.041854 -0.000000 -0.023447 5.73481 -0.00000 1.64383 -0.041854 -0.000000 0.023447 12.22030 -0.00000 8.91562 -0.029263 -0.000000 0.035172 6.70823 -0.00000 0.37373 0.029263 -0.000000 -0.035172 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5418656736 eV energy without entropy= -689.5418656736 energy(sigma->0) = -689.54186567 d Force = 0.1088399E-01[-0.570E-02, 0.275E-01] d Energy = 0.1299565E-01-0.211E-02 d Force = 0.5296819E+01[ 0.532E+01, 0.527E+01] d Ewald =-0.2534752E+01 0.783E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2176622E-01 (-0.8855296E-01) number of electron 560.0000017 magnetization augmentation part 35.1034276 magnetization free energy = -0.677184567956E+03 energy without entropy= -0.677184567956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2926576E-03 (-0.2219072E-02) number of electron 560.0000017 magnetization augmentation part 35.0846878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 1.1101 free energy = -0.677184860614E+03 energy without entropy= -0.677184860614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2708099E-03 (-0.9967157E-04) number of electron 560.0000017 magnetization augmentation part 35.0846878 magnetization free energy = -0.677184589804E+03 energy without entropy= -0.677184589804E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2922484 Edisp (eV): -12.36998 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.52084 1132.52084 1132.52084 Ewald -5240.99684 -8219.69785 -7148.19645 0.00000 -0.00000 423.36338 Hartree 5973.16130 4003.24493 4389.97788 -0.00006 -0.00006 319.46782 E(xc) -2508.65556 -2513.55482 -2509.52294 0.00017 0.00003 1.05545 Local -8993.95906 -4266.51276 -5498.67947 0.00209 0.00011 -732.76814 n-local -684.06107 -693.31482 -682.92670 0.00202 -0.00251 -2.65772 augment 156.92906 170.61138 155.32844 -0.00063 0.00036 0.15830 Kinetic 10180.93945 10400.72727 10176.27006 0.06733 -0.00008 -9.15169 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.91601 -15.08748 -13.91488 -0.00000 0.00000 0.40955 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-0.028258 -0.004703 -0.005893 19.89228 1.59091 6.94183 0.106612 0.037978 0.031574 18.94586 1.59091 2.03594 -0.106612 0.037978 -0.031574 8.99367 6.39535 2.19321 -0.106612 -0.037978 -0.031574 9.94008 6.39535 7.09910 0.106612 -0.037978 0.031574 3.70849 1.99624 3.07399 -0.037102 0.156222 0.013188 15.22527 1.99624 6.21832 0.037102 0.156222 -0.013188 25.17746 5.99002 6.06105 0.037102 -0.156222 -0.013188 13.66068 5.99002 2.91672 -0.037102 -0.156222 0.013188 22.65046 3.17890 2.41754 -0.032589 0.004289 -0.041767 16.18767 3.17890 6.56023 0.032589 0.004289 0.041767 6.23548 4.80737 6.71750 0.032589 -0.004289 0.041767 12.69827 4.80737 2.57481 -0.032589 -0.004289 -0.041767 13.19696 -0.00000 7.64824 0.019523 -0.000000 -0.016851 5.73680 -0.00000 1.64406 -0.019523 -0.000000 0.016851 12.22402 -0.00000 8.91914 -0.028677 -0.000000 0.019219 6.70974 -0.00000 0.37317 0.028677 -0.000000 -0.019219 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5545717711 eV energy without entropy= -689.5545717711 energy(sigma->0) = -689.55457177 d Force = 0.1194090E-01[ 0.103E-01, 0.136E-01] d Energy = 0.1270610E-01-0.765E-03 d Force =-0.1280268E+01[-0.127E+01,-0.129E+01] d Ewald =-0.5254973E+01 0.397E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012706 1 .order -0.012635 -0.014360 -0.010910 (g-gl).g = 0.130E+00 g.g = 0.113E+00 gl.gl = 0.812E-01 g(Force) = 0.111E+00 g(Stress)= 0.191E-02 ortho =-0.830E-02 gamma = 1.60286 trial = 0.14380 opt step = 0.57520 (harmonic = 0.59858) maximal distance =0.03014865 next E = -689.571753 (d E = -0.02989) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4040284E-01 (-0.7905639E+00) number of electron 560.0000019 magnetization augmentation part 35.1219741 magnetization free energy = -0.677225263455E+03 energy without entropy= -0.677225263455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2010309E-02 (-0.1883667E-01) number of electron 560.0000019 magnetization augmentation part 35.0639133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1164 1.1164 free energy = -0.677227273764E+03 energy without entropy= -0.677227273764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2477873E-02 (-0.1030296E-02) number of electron 560.0000019 magnetization augmentation part 35.0518586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 1.0519 1.4912 free energy = -0.677224795891E+03 energy without entropy= -0.677224795891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- 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0.148E+02 -.643E-12 -.881E+02 -.399E+00 0.212E-21 0.813E+01 0.788E-02 0.212E-07 -.463E-02 ----------------------------------------------------------------------------------------------- -.967E-10 -.165E-09 0.323E-09 0.693E-12 0.820E-12 -.327E-12 0.169E-13 -.577E-14 0.284E-13 0.752E-11 0.313E-10 -.545E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44506 -0.00000 3.84469 -0.016372 0.000000 0.009667 5.50437 -0.00000 5.45650 0.016372 0.000000 -0.009667 2.86022 -0.00000 8.79097 0.014515 0.000000 0.015096 16.08921 -0.00000 0.51021 -0.014515 0.000000 -0.015096 23.01001 4.90393 7.73024 -0.001599 -0.005793 -0.012285 15.85955 4.90393 1.25762 0.001599 -0.005793 0.012285 5.89949 3.08435 1.41428 0.001599 0.005793 0.012285 13.04995 3.08435 7.88691 -0.001599 0.005793 -0.012285 9.47472 -0.00000 4.65059 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49469 3.99414 4.72893 -0.000000 0.000000 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-0.025815 16.20235 3.18031 6.56893 -0.018730 -0.011325 0.025815 6.24229 4.80797 6.72559 -0.018730 0.011325 0.025815 12.70715 4.80797 2.57560 0.018730 0.011325 -0.025815 13.20669 -0.00000 7.65643 -0.051654 0.000000 0.001353 5.74275 -0.00000 1.64476 0.051654 0.000000 -0.001353 12.23519 -0.00000 8.92971 -0.027625 0.000000 -0.034737 6.71424 -0.00000 0.37148 0.027625 0.000000 0.034737 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5660014584 eV energy without entropy= -689.5660014584 energy(sigma->0) = -689.56600146 d Force = 0.1115888E-01[-0.848E-02, 0.308E-01] d Energy = 0.1142969E-01-0.271E-03 d Force =-0.3693391E+01[-0.358E+01,-0.381E+01] d Ewald =-0.1560388E+02 0.119E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.6054187E-02 (-0.4150072E-01) number of electron 560.0000019 magnetization augmentation part 35.0561466 magnetization free energy = -0.677218741704E+03 energy without entropy= -0.677218741704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8260821E-04 (-0.1010497E-02) number of electron 560.0000019 magnetization augmentation part 35.0709841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 1.0716 free energy = -0.677218824312E+03 energy without entropy= -0.677218824312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1370447E-03 (-0.4808277E-04) number of electron 560.0000019 magnetization augmentation part 35.0709841 magnetization free energy = -0.677218687267E+03 energy without entropy= -0.677218687267E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5740 2 -35.5740 3 -35.2082 4 -35.2082 5 -35.0648 6 -35.0648 7 -35.0648 8 -35.0648 9 -39.0640 10 -39.1904 11 -39.0483 12 -39.0483 13 -39.0948 14 -39.0948 15 -39.0948 16 -39.0948 17 -95.1582 18 -95.1582 19 -95.1582 20 -95.1582 21 -94.8664 22 -94.8664 23 -94.8664 24 -94.8664 25 -93.8876 26 -93.8876 27 -93.4324 28 -93.4324 29 -93.2262 30 -93.2262 31 -93.2262 32 -93.2262 33 -74.4340 34 -74.4340 35 -74.4340 36 -74.4340 37 -74.6783 38 -74.6783 39 -74.6783 40 -74.6783 41 -74.6540 42 -74.6540 43 -74.6540 44 -74.6540 45 -74.8288 46 -74.8288 47 -74.8288 48 -74.8288 49 -74.6335 50 -74.6335 51 -74.6335 52 -74.6335 53 -74.5017 54 -74.5017 55 -74.5017 56 -74.5017 57 -74.7028 58 -74.7028 59 -74.7028 60 -74.7028 61 -74.1703 62 -74.1703 63 -74.1703 64 -74.1703 65 -75.1812 66 -75.1812 67 -74.8446 68 -74.8446 69 -75.1076 70 -75.1076 71 -75.1076 72 -75.1076 73 -74.8714 74 -74.8714 75 -74.8714 76 -74.8714 77 -75.2523 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----------------------------------------------------------------------------------- 13.44229 -0.00000 3.84327 -0.015076 0.000000 0.005744 5.50356 -0.00000 5.45589 0.015076 0.000000 -0.005744 2.85990 -0.00000 8.78938 0.017646 0.000000 0.014045 16.08596 -0.00000 0.50978 -0.017646 0.000000 -0.014045 23.00528 4.90386 7.72862 -0.003719 -0.005971 -0.009521 15.85710 4.90386 1.25693 0.003719 -0.005971 0.009521 5.89883 3.08395 1.41373 0.003719 0.005971 0.009521 13.04702 3.08395 7.88543 -0.003719 0.005971 -0.009521 9.47293 -0.00000 4.64958 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49379 3.99391 4.72798 0.000000 0.000000 -0.000000 14.45206 3.99391 4.57118 0.000000 0.000000 -0.000000 19.70868 3.98922 2.09554 -0.038182 -0.047338 -0.057518 19.15369 3.98922 6.89002 0.038182 -0.047338 0.057518 9.19543 3.99859 7.04682 0.038182 0.047338 0.057518 9.75042 3.99859 2.25234 -0.038182 0.047338 -0.057518 21.33720 5.23566 4.64231 0.129538 0.136810 0.095351 17.52518 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-0.00000 0.37187 0.027438 0.000000 0.022143 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5668444994 eV energy without entropy= -689.5668444994 energy(sigma->0) = -689.56684450 d Force = 0.8364062E-03[-0.264E-03, 0.194E-02] d Energy = 0.8430410E-03-0.663E-05 d Force = 0.8217034E+00[ 0.828E+00, 0.816E+00] d Ewald = 0.3543613E+01-0.272E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1190403E-01 (-0.5342761E-01) number of electron 560.0000015 magnetization augmentation part 35.0819608 magnetization free energy = -0.677230728347E+03 energy without entropy= -0.677230728347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8570942E-03 (-0.1382331E-02) number of electron 560.0000015 magnetization augmentation part 35.0776942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 1.1253 free energy = -0.677231585441E+03 energy without entropy= -0.677231585441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1838399E-03 (-0.5611694E-04) number of electron 560.0000015 magnetization augmentation part 35.0776942 magnetization free energy = -0.677231401601E+03 energy without entropy= -0.677231401601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.2115 4 -35.2115 5 -35.0696 6 -35.0695 7 -35.0696 8 -35.0695 9 -39.0716 10 -39.1901 11 -39.0492 12 -39.0492 13 -39.0941 14 -39.0941 15 -39.0941 16 -39.0941 17 -95.1548 18 -95.1548 19 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0.006746 0.012315 13.04963 3.08368 7.88554 -0.003295 0.006746 -0.012315 9.47461 -0.00000 4.64980 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49462 3.99327 4.72815 -0.000000 -0.000000 0.000000 14.45460 3.99327 4.57146 -0.000000 -0.000000 0.000000 19.71191 3.98857 2.09478 -0.031309 -0.043433 -0.043071 19.15725 3.98857 6.89145 0.031309 -0.043433 0.043071 9.19728 3.99798 7.04814 0.031309 0.043433 0.043071 9.75194 3.99798 2.25147 -0.031309 0.043433 -0.043071 21.34184 5.23557 4.64298 0.072939 0.082262 0.068271 17.52732 5.23557 4.34325 -0.072939 0.082262 -0.068271 7.56735 2.75097 4.49994 -0.072939 -0.082262 -0.068271 11.38187 2.75097 4.79967 0.072939 -0.082262 0.068271 17.03954 2.73466 9.22930 -0.039096 0.000581 -0.051817 21.82962 2.73466 -0.24307 0.039096 0.000581 0.051817 11.86965 5.25189 -0.08638 0.039096 -0.000581 0.051817 7.07957 5.25189 9.38599 -0.039096 -0.000581 -0.051817 3.93748 -0.00000 2.45948 -0.003144 -0.000000 0.047539 15.01174 -0.00000 6.84012 0.003144 -0.000000 -0.047539 2.19316 -0.00000 5.64837 -0.010884 -0.000000 0.033734 16.75606 -0.00000 3.65124 0.010884 -0.000000 -0.033734 23.46073 6.18506 0.92860 0.003835 0.018007 0.008747 15.40843 6.18506 8.05763 -0.003835 0.018007 -0.008747 5.44846 1.80149 8.21432 -0.003835 -0.018007 -0.008747 13.50076 1.80149 1.08529 0.003835 -0.018007 0.008747 20.42018 3.84837 8.48860 -0.028322 -0.056001 -0.023831 18.44899 3.84837 0.49763 0.028322 -0.056001 0.023831 8.48901 4.13818 0.65432 0.028322 0.056001 0.023831 10.46020 4.13818 8.64529 -0.028322 0.056001 -0.023831 20.95575 4.12316 3.74555 -0.007868 0.144398 0.068923 17.91341 4.12316 5.24068 0.007868 0.144398 -0.068923 7.95344 3.86339 5.39737 0.007868 -0.144398 -0.068923 10.99578 3.86339 3.90223 -0.007868 -0.144398 0.068923 20.75901 5.04448 5.98700 -0.068287 -0.054496 -0.102822 18.11016 5.04448 2.99923 0.068287 -0.054496 0.102822 8.15018 2.94207 3.15592 0.068287 0.054496 0.102822 10.79903 2.94207 6.14369 -0.068287 0.054496 -0.102822 20.89334 6.55014 4.05523 -0.020484 -0.080128 -0.028941 17.97582 6.55014 4.93100 0.020484 -0.080128 0.028941 8.01585 1.43641 5.08769 0.020484 0.080128 0.028941 10.93337 1.43641 4.21192 -0.020484 0.080128 -0.028941 20.33331 1.43297 8.79327 0.043114 0.131640 0.035240 18.53586 1.43297 0.19296 -0.043114 0.131640 -0.035240 8.57588 6.55358 0.34965 -0.043114 -0.131640 -0.035240 10.37334 6.55358 8.94996 0.043114 -0.131640 0.035240 21.28720 2.94776 1.12955 -0.033497 -0.019799 -0.017431 17.58196 2.94776 7.85668 0.033497 -0.019799 0.017431 7.62199 5.03879 8.01336 0.033497 0.019799 0.017431 11.32723 5.03879 1.28624 -0.033497 0.019799 -0.017431 22.82699 5.32703 4.75823 0.027238 -0.055499 -0.056402 16.04218 5.32703 4.22800 -0.027238 -0.055499 0.056402 6.08221 2.65952 4.38469 -0.027238 0.055499 0.056402 12.86701 2.65952 4.91492 0.027238 0.055499 -0.056402 3.37780 2.66020 0.10812 0.035788 -0.019797 -0.074749 15.57141 2.66020 9.19149 -0.035788 -0.019797 0.074749 25.53139 5.32635 9.03480 -0.035788 0.019797 0.074749 13.33778 5.32635 -0.04857 0.035788 0.019797 -0.074749 0.84084 -0.00000 1.92589 0.040099 -0.000000 -0.030055 18.10838 -0.00000 7.37372 -0.040099 -0.000000 0.030055 10.01374 -0.00000 6.58724 -0.041495 -0.000000 0.057358 8.93548 -0.00000 2.71237 0.041495 -0.000000 -0.057358 3.61897 2.71297 6.09310 -0.006513 0.038029 -0.005138 15.33025 2.71297 3.20651 0.006513 0.038029 0.005138 25.29023 5.27358 3.04982 0.006513 -0.038029 0.005138 13.57894 5.27358 5.93641 -0.006513 -0.038029 -0.005138 20.45416 5.81441 1.43759 0.009660 -0.019742 -0.034682 18.41500 5.81441 7.54864 -0.009660 -0.019742 0.034682 8.45503 2.17214 7.70533 -0.009660 0.019742 0.034682 10.49419 2.17214 1.59428 0.009660 0.019742 -0.034682 19.70167 2.09837 6.13134 0.067447 0.080105 0.065341 19.16750 2.09837 2.85489 -0.067447 0.080105 -0.065341 9.20753 5.88818 3.01158 -0.067447 -0.080105 -0.065341 9.74169 5.88818 6.28803 0.067447 -0.080105 0.065341 3.60023 2.97665 3.18240 -0.013623 0.057205 0.001817 15.34898 2.97665 6.11721 0.013623 0.057205 -0.001817 25.30896 5.00990 5.96052 0.013623 -0.057205 -0.001817 13.56021 5.00990 3.02571 -0.013623 -0.057205 0.001817 12.25634 -0.00000 7.94708 -0.034863 -0.000000 -0.022486 6.69288 -0.00000 1.35252 0.034863 -0.000000 0.022486 1.82626 -0.00000 1.93680 -0.002030 -0.000000 0.075717 17.12296 -0.00000 7.36281 0.002030 -0.000000 -0.075717 0.58605 -0.00000 2.86551 -0.092049 -0.000000 -0.062617 18.36317 -0.00000 6.43410 0.092049 -0.000000 0.062617 10.91382 -0.00000 7.01873 0.025763 -0.000000 0.029434 8.03540 -0.00000 2.28088 -0.025763 -0.000000 -0.029434 9.38660 -0.00000 7.32836 0.016382 -0.000000 0.063636 9.56262 -0.00000 1.97125 -0.016382 -0.000000 -0.063636 4.22535 2.41626 6.83825 0.015643 -0.029597 0.021955 14.72387 2.41626 2.46135 -0.015643 -0.029597 -0.021955 24.68384 5.57029 2.30467 -0.015643 0.029597 -0.021955 14.18532 5.57029 6.68156 0.015643 0.029597 0.021955 3.08239 1.91789 5.84451 -0.002669 -0.001751 -0.005824 15.86682 1.91789 3.45510 0.002669 -0.001751 0.005824 25.82680 6.06866 3.29841 0.002669 0.001751 0.005824 13.04237 6.06866 5.68782 -0.002669 0.001751 -0.005824 21.31135 5.74673 0.95310 0.011452 0.019899 0.013119 17.55782 5.74673 8.03313 -0.011452 0.019899 -0.013119 7.59784 2.23982 8.18981 -0.011452 -0.019899 -0.013119 11.35137 2.23982 1.10979 0.011452 -0.019899 0.013119 20.70422 6.23567 2.29806 -0.064013 0.011333 -0.037150 18.16494 6.23567 6.68817 0.064013 0.011333 0.037150 8.20497 1.75088 6.84486 0.064013 -0.011333 0.037150 10.74425 1.75088 2.45475 -0.064013 -0.011333 -0.037150 20.43816 1.94065 5.50930 -0.025867 0.016783 -0.020944 18.43100 1.94065 3.47693 0.025867 0.016783 0.020944 8.47103 6.04590 3.63362 0.025867 -0.016783 0.020944 10.47819 6.04590 5.66599 -0.025867 -0.016783 -0.020944 19.93027 1.59908 6.95133 0.069323 0.051560 0.021743 18.93889 1.59908 2.03490 -0.069323 0.051560 -0.021743 8.97892 6.38747 2.19159 -0.069323 -0.051560 -0.021743 9.97030 6.38747 7.10802 0.069323 -0.051560 0.021743 3.70992 2.00000 3.07399 -0.018923 -0.011905 -0.003256 15.23930 2.00000 6.22561 0.018923 -0.011905 0.003256 25.19927 5.98655 6.06892 0.018923 0.011905 0.003256 13.66989 5.98655 2.91731 -0.018923 0.011905 -0.003256 22.66716 3.17950 2.41826 0.013330 -0.006884 -0.025194 16.20200 3.17950 6.56797 -0.013330 -0.006884 0.025194 6.24203 4.80705 6.72466 -0.013330 0.006884 0.025194 12.70719 4.80705 2.57495 0.013330 0.006884 -0.025194 13.20627 -0.00000 7.65504 -0.054838 -0.000000 -0.000429 5.74295 -0.00000 1.64457 0.054838 -0.000000 0.000429 12.23471 -0.00000 8.92784 -0.030102 -0.000000 -0.021886 6.71451 -0.00000 0.37177 0.030102 -0.000000 0.021886 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5780482720 eV energy without entropy= -689.5780482720 energy(sigma->0) = -689.57804827 d Force = 0.1073369E-01[ 0.892E-02, 0.125E-01] d Energy = 0.1120377E-01-0.470E-03 d Force =-0.9329806E+01[-0.934E+01,-0.932E+01] d Ewald =-0.9096915E+01-0.233E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011204 1 .order -0.011239 -0.013011 -0.009468 (g-gl).g = 0.382E-01 g.g = 0.620E-01 gl.gl = 0.113E+00 g(Force) = 0.587E-01 g(Stress)= 0.325E-02 ortho =-0.423E-03 gamma = 0.33734 trial = 0.21036 opt step = 0.77249 (harmonic = 0.77249) maximal distance =0.01645018 next E = -689.590734 (d E = -0.02389) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1110831E-01 (-0.3768816E+00) number of electron 560.0000003 magnetization augmentation part 35.1043187 magnetization free energy = -0.677242693749E+03 energy without entropy= -0.677242693749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.5681213E-02 (-0.9401102E-02) number of electron 560.0000003 magnetization augmentation part 35.0935704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 1.1909 free energy = -0.677248374962E+03 energy without entropy= -0.677248374962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1246203E-02 (-0.4544010E-03) number of electron 560.0000003 magnetization augmentation part 35.0996200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 1.0359 1.9919 free energy = -0.677247128760E+03 energy without entropy= -0.677247128760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1662246E-03 (-0.1447874E-03) number of electron 560.0000003 magnetization augmentation part 35.0996200 magnetization free energy = -0.677246962535E+03 energy without entropy= -0.677246962535E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5914 2 -35.5914 3 -35.2138 4 -35.2138 5 -35.0796 6 -35.0796 7 -35.0796 8 -35.0796 9 -39.0939 10 -39.1763 11 -39.0542 12 -39.0542 13 -39.0873 14 -39.0873 15 -39.0873 16 -39.0873 17 -95.1249 18 -95.1249 19 -95.1249 20 -95.1249 21 -94.8564 22 -94.8564 23 -94.8564 24 -94.8564 25 -93.8892 26 -93.8892 27 -93.4461 28 -93.4461 29 -93.2428 30 -93.2428 31 -93.2428 32 -93.2428 33 -74.4296 34 -74.4296 35 -74.4296 36 -74.4296 37 -74.6206 38 -74.6206 39 -74.6206 40 -74.6206 41 -74.6281 42 -74.6281 43 -74.6281 44 -74.6281 45 -74.8271 46 -74.8271 47 -74.8271 48 -74.8271 49 -74.6019 50 -74.6019 51 -74.6019 52 -74.6019 53 -74.4954 54 -74.4954 55 -74.4954 56 -74.4954 57 -74.7147 58 -74.7147 59 -74.7147 60 -74.7147 61 -74.1995 62 -74.1995 63 -74.1995 64 -74.1995 65 -75.1659 66 -75.1659 67 -74.8568 68 -74.8568 69 -75.0963 70 -75.0963 71 -75.0963 72 -75.0963 73 -74.8795 74 -74.8795 75 -74.8795 76 -74.8795 77 -75.2550 78 -75.2550 79 -75.2550 80 -75.2550 81 -75.1367 82 -75.1367 83 -75.1367 84 -75.1367 85 -74.9596 86 -74.9596 87 -38.6821 88 -38.6821 89 -39.0589 90 -39.0589 91 -38.0167 92 -38.0167 93 -38.9214 94 -38.9214 95 -38.2255 96 -38.2255 97 -38.2255 98 -38.2255 99 -38.5480 100 -38.5480 101 -38.5480 102 -38.5480 103 -38.3277 104 -38.3278 105 -38.3277 106 -38.3278 107 -38.4613 108 -38.4614 109 -38.4613 110 -38.4614 111 -38.9729 112 -38.9729 113 -38.9729 114 -38.9729 115 -38.7332 116 -38.7332 117 -38.7332 118 -38.7332 119 -38.6672 120 -38.6672 121 -38.6672 122 -38.6672 123 -38.4964 124 -38.4964 125 -38.4964 126 -38.4964 127 -38.4487 128 -38.4487 129 -38.6385 130 -38.6385 E-fermi : -0.2424 XC(G=0): -8.5334 alpha+bet : -7.7150 Fermi energy: -0.2424316661 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3063 2.00000 2 -28.3063 2.00000 3 -27.9452 2.00000 4 -27.9451 2.00000 5 -27.8076 2.00000 6 -27.8075 2.00000 7 -27.8005 2.00000 8 -27.8005 2.00000 9 -23.5941 2.00000 10 -23.5854 2.00000 11 -23.5342 2.00000 12 -23.5313 2.00000 13 -23.2811 2.00000 14 -23.2746 2.00000 15 -23.2160 2.00000 16 -23.2110 2.00000 17 -20.0646 2.00000 18 -20.0358 2.00000 19 -19.9713 2.00000 20 -19.9493 2.00000 21 -19.9142 2.00000 22 -19.8971 2.00000 23 -19.8678 2.00000 24 -19.8556 2.00000 25 -19.8185 2.00000 26 -19.8151 2.00000 27 -19.8001 2.00000 28 -19.7825 2.00000 29 -19.6928 2.00000 30 -19.6880 2.00000 31 -19.6861 2.00000 32 -19.6633 2.00000 33 -19.6592 2.00000 34 -19.6513 2.00000 35 -19.6369 2.00000 36 -19.6369 2.00000 37 -19.4225 2.00000 38 -19.3952 2.00000 39 -19.3505 2.00000 40 -19.3503 2.00000 41 -19.3435 2.00000 42 -19.3370 2.00000 43 -19.3131 2.00000 44 -19.3107 2.00000 45 -19.2922 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-0.031463 8.57841 6.54824 0.35139 -0.030446 -0.087909 -0.031463 10.37980 6.54824 8.94942 0.030446 -0.087909 0.031463 21.29753 2.94724 1.12778 -0.021687 -0.007411 0.041942 17.58977 2.94724 7.86024 0.021687 -0.007411 -0.041942 7.62523 5.03593 8.01664 0.021687 0.007411 -0.041942 11.33299 5.03593 1.28417 -0.021687 0.007411 0.041942 22.83475 5.32302 4.75912 0.252031 -0.011587 -0.025733 16.05255 5.32302 4.22890 -0.252031 -0.011587 0.025733 6.08801 2.66015 4.38530 -0.252031 0.011587 0.025733 12.87021 2.66015 4.91551 0.252031 0.011587 -0.025733 3.37733 2.65889 0.10558 0.234198 -0.003493 -0.045604 15.58088 2.65889 9.19522 -0.234198 -0.003493 0.045604 25.54542 5.32428 9.03883 -0.234198 0.003493 0.045604 13.34188 5.32428 -0.05081 0.234198 0.003493 -0.045604 0.84319 -0.00000 1.92264 0.003078 0.000000 -0.055454 18.11502 -0.00000 7.37817 -0.003078 0.000000 0.055454 10.01800 -0.00000 6.59003 -0.062503 0.000000 0.036179 8.94021 -0.00000 2.71077 0.062503 0.000000 -0.036179 3.62109 2.71487 6.09288 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0.017867 20.71398 6.23443 2.29779 -0.082010 -0.033640 -0.099135 18.17332 6.23443 6.69024 0.082010 -0.033640 0.099135 8.20877 1.74873 6.84663 0.082010 0.033640 0.099135 10.74944 1.74873 2.45418 -0.082010 0.033640 -0.099135 20.44421 1.94273 5.50815 -0.003784 0.025318 -0.047563 18.44309 1.94273 3.47988 0.003784 0.025318 0.047563 8.47854 6.04044 3.63627 0.003784 -0.025318 0.047563 10.47967 6.04044 5.66454 -0.003784 -0.025318 -0.047563 19.95162 1.60340 6.95453 0.057773 0.049915 0.033969 18.93568 1.60340 2.03349 -0.057773 0.049915 -0.033969 8.97114 6.37977 2.18989 -0.057773 -0.049915 -0.033969 9.98707 6.37977 7.11092 0.057773 -0.049915 0.033969 3.71038 2.00142 3.07323 -0.003820 -0.115184 -0.009512 15.24783 2.00142 6.22757 0.003820 -0.115184 0.009512 25.21238 5.98175 6.07118 0.003820 0.115184 0.009512 13.67492 5.98175 2.91684 -0.003820 0.115184 -0.009512 22.67727 3.17819 2.41732 0.024021 -0.001241 -0.010964 16.21003 3.17819 6.57071 -0.024021 -0.001241 0.010964 6.24549 4.80498 6.72710 -0.024021 0.001241 0.010964 12.71272 4.80498 2.57371 0.024021 0.001241 -0.010964 13.21111 -0.00000 7.65633 -0.114928 0.000000 0.009088 5.74711 -0.00000 1.64448 0.114928 0.000000 -0.009088 12.24023 -0.00000 8.92930 -0.037758 0.000000 -0.020363 6.71799 -0.00000 0.37151 0.037758 0.000000 0.020363 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5894850447 eV energy without entropy= -689.5894850447 energy(sigma->0) = -689.58948504 d Force = 0.9919618E-02[-0.400E-02, 0.238E-01] d Energy = 0.1143677E-01-0.152E-02 d Force =-0.2502273E+02[-0.251E+02,-0.250E+02] d Ewald =-0.2439233E+02-0.630E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1030615E-01 (-0.5090530E-01) number of electron 559.9999998 magnetization augmentation part 35.1067766 magnetization free energy = -0.677257434914E+03 energy without entropy= -0.677257434914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7142865E-03 (-0.1184557E-02) number of electron 559.9999998 magnetization augmentation part 35.1003126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 1.1025 free energy = -0.677258149201E+03 energy without entropy= -0.677258149201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1559222E-03 (-0.3804258E-04) number of electron 559.9999998 magnetization augmentation part 35.1003126 magnetization free energy = -0.677257993279E+03 energy without entropy= -0.677257993279E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5950 2 -35.5950 3 -35.2162 4 -35.2162 5 -35.0829 6 -35.0829 7 -35.0829 8 -35.0829 9 -39.0958 10 -39.1800 11 -39.0540 12 -39.0540 13 -39.0863 14 -39.0863 15 -39.0863 16 -39.0863 17 -95.1283 18 -95.1283 19 -95.1283 20 -95.1283 21 -94.8605 22 -94.8605 23 -94.8605 24 -94.8605 25 -93.8924 26 -93.8924 27 -93.4452 28 -93.4452 29 -93.2450 30 -93.2450 31 -93.2450 32 -93.2450 33 -74.4298 34 -74.4298 35 -74.4298 36 -74.4298 37 -74.6116 38 -74.6116 39 -74.6116 40 -74.6116 41 -74.6279 42 -74.6279 43 -74.6279 44 -74.6279 45 -74.8227 46 -74.8227 47 -74.8227 48 -74.8227 49 -74.6047 50 -74.6047 51 -74.6047 52 -74.6047 53 -74.4997 54 -74.4997 55 -74.4997 56 -74.4997 57 -74.7172 58 -74.7172 59 -74.7172 60 -74.7172 61 -74.1962 62 -74.1962 63 -74.1962 64 -74.1962 65 -75.1667 66 -75.1667 67 -74.8547 68 -74.8547 69 -75.0977 70 -75.0977 71 -75.0977 72 -75.0977 73 -74.8814 74 -74.8814 75 -74.8814 76 -74.8814 77 -75.2563 78 -75.2563 79 -75.2563 80 -75.2563 81 -75.1372 82 -75.1371 83 -75.1372 84 -75.1371 85 -74.9681 86 -74.9681 87 -38.6799 88 -38.6799 89 -39.0546 90 -39.0546 91 -38.0118 92 -38.0118 93 -38.9255 94 -38.9255 95 -38.2238 96 -38.2237 97 -38.2238 98 -38.2237 99 -38.5544 100 -38.5543 101 -38.5544 102 -38.5543 103 -38.3300 104 -38.3301 105 -38.3300 106 -38.3301 107 -38.4678 108 -38.4679 109 -38.4678 110 -38.4679 111 -38.9721 112 -38.9720 113 -38.9721 114 -38.9720 115 -38.7372 116 -38.7373 117 -38.7372 118 -38.7373 119 -38.6565 120 -38.6565 121 -38.6565 122 -38.6565 123 -38.5001 124 -38.5001 125 -38.5001 126 -38.5001 127 -38.4592 128 -38.4592 129 -38.6431 130 -38.6431 E-fermi : -0.2445 XC(G=0): -8.5324 alpha+bet : -7.7137 Fermi energy: -0.2445104806 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3097 2.00000 2 -28.3097 2.00000 3 -27.9475 2.00000 4 -27.9474 2.00000 5 -27.8108 2.00000 6 -27.8107 2.00000 7 -27.8037 2.00000 8 -27.8036 2.00000 9 -23.5966 2.00000 10 -23.5880 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2.00000 211 -2.4472 2.00000 212 -2.4095 2.00000 213 -2.4050 2.00000 214 -2.3776 2.00000 215 -2.3241 2.00000 216 -2.2865 2.00000 217 -2.2725 2.00000 218 -2.2209 2.00000 219 -2.1863 2.00000 220 -2.1267 2.00000 221 -2.0881 2.00000 222 -2.0617 2.00000 223 -2.0479 2.00000 224 -1.9440 2.00000 225 -1.9352 2.00000 226 -1.9347 2.00000 227 -1.9167 2.00000 228 -1.8807 2.00000 229 -1.7188 2.00000 230 -1.7084 2.00000 231 -1.6827 2.00000 232 -1.6664 2.00000 233 -1.6324 2.00000 234 -1.6241 2.00000 235 -1.5262 2.00000 236 -1.5113 2.00000 237 -1.4387 2.00000 238 -1.4309 2.00000 239 -1.3972 2.00000 240 -1.3563 2.00000 241 -1.3560 2.00000 242 -1.3300 2.00000 243 -1.3229 2.00000 244 -1.3193 2.00000 245 -1.3141 2.00000 246 -1.2544 2.00000 247 -1.2445 2.00000 248 -1.2363 2.00000 249 -1.2153 2.00000 250 -1.1801 2.00000 251 -1.1637 2.00000 252 -1.1541 2.00000 253 -1.1245 2.00000 254 -1.1085 2.00000 255 -1.1078 2.00000 256 -1.0848 2.00000 257 -1.0617 2.00000 258 -1.0506 2.00000 259 -1.0463 2.00000 260 -1.0368 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-0.027734 6.72021 -0.00000 0.37142 0.038342 -0.000000 0.027734 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5982775425 eV energy without entropy= -689.5982775425 energy(sigma->0) = -689.59827754 d Force = 0.8061682E-02[ 0.733E-02, 0.879E-02] d Energy = 0.8792498E-02-0.731E-03 d Force =-0.4289167E+01[-0.429E+01,-0.429E+01] d Ewald =-0.4761632E+01 0.472E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008792 1 .order -0.008795 -0.009580 -0.008010 (g-gl).g = 0.880E-01 g.g = 0.816E-01 gl.gl = 0.620E-01 g(Force) = 0.786E-01 g(Stress)= 0.293E-02 ortho =-0.483E-02 gamma = 1.41990 trial = 0.12824 opt step = 0.51296 (harmonic = 0.78229) maximal distance =0.01693992 next E = -689.618706 (d E = -0.02922) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1665712E-01 (-0.4542406E+00) number of electron 559.9999988 magnetization augmentation part 35.1221466 magnetization free energy = -0.677274806320E+03 energy without entropy= -0.677274806320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5908081E-02 (-0.1025259E-01) number of electron 559.9999988 magnetization augmentation part 35.1054532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0910 1.0910 free energy = -0.677280714401E+03 energy without entropy= -0.677280714401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1492832E-02 (-0.4063641E-03) number of electron 559.9999988 magnetization augmentation part 35.1021338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 1.1280 1.6516 free energy = -0.677279221569E+03 energy without entropy= -0.677279221569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3843351E-03 (-0.1350553E-03) number of electron 559.9999988 magnetization augmentation part 35.1021338 magnetization free energy = -0.677278837234E+03 energy without entropy= -0.677278837234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5948 2 -35.5948 3 -35.2166 4 -35.2166 5 -35.0829 6 -35.0829 7 -35.0829 8 -35.0829 9 -39.1001 10 -39.2130 11 -39.0484 12 -39.0484 13 -39.0913 14 -39.0913 15 -39.0913 16 -39.0913 17 -95.1171 18 -95.1171 19 -95.1171 20 -95.1171 21 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energy(sigma->0) = -689.61232264 d Force = 0.1342875E-01[ 0.485E-02, 0.220E-01] d Energy = 0.1404509E-01-0.616E-03 d Force =-0.1289000E+02[-0.129E+02,-0.129E+02] d Ewald =-0.1430731E+02 0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1591735E-02 (-0.2217346E-01) number of electron 559.9999986 magnetization augmentation part 35.1100493 magnetization free energy = -0.677280813304E+03 energy without entropy= -0.677280813304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2473246E-03 (-0.5020844E-03) number of electron 559.9999986 magnetization augmentation part 35.1100493 magnetization free energy = -0.677281060628E+03 energy without entropy= -0.677281060628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5953 2 -35.5953 3 -35.2181 4 -35.2181 5 -35.0836 6 -35.0836 7 -35.0836 8 -35.0836 9 -39.1000 10 -39.2193 11 -39.0469 12 -39.0469 13 -39.0921 14 -39.0921 15 -39.0921 16 -39.0921 17 -95.1197 18 -95.1197 19 -95.1197 20 -95.1197 21 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0.047481 -0.015375 25.24705 5.97767 6.07254 0.006825 -0.047481 -0.015375 13.69046 5.97767 2.91460 -0.006825 -0.047481 0.015375 22.70680 3.17611 2.41343 -0.016603 0.037418 -0.020875 16.23071 3.17611 6.57371 0.016603 0.037418 0.020875 6.25318 4.80177 6.73060 0.016603 -0.037418 0.020875 12.72927 4.80177 2.57033 -0.016603 -0.037418 -0.020875 13.22239 -0.00000 7.65737 -0.045977 0.000000 -0.018007 5.76005 -0.00000 1.64356 0.045977 0.000000 0.018007 12.25407 -0.00000 8.92986 -0.038749 0.000000 -0.049298 6.72838 -0.00000 0.37107 0.038749 0.000000 0.049298 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6130286911 eV energy without entropy= -689.6130286911 energy(sigma->0) = -689.61302869 d Force = 0.7775806E-03[ 0.485E-03, 0.107E-02] d Energy = 0.7060542E-03 0.715E-04 d Force =-0.2852632E+01[-0.285E+01,-0.285E+01] d Ewald =-0.3164146E+01 0.312E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1724613E-01 (-0.9310312E-01) number of electron 559.9999984 magnetization augmentation part 35.1140885 magnetization free energy = -0.677298059429E+03 energy without entropy= -0.677298059429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1081156E-02 (-0.2284347E-02) number of electron 559.9999984 magnetization augmentation part 35.1018184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 1.3706 free energy = -0.677299140585E+03 energy without entropy= -0.677299140585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.3292387E-03 (-0.1382728E-03) number of electron 559.9999984 magnetization augmentation part 35.1018184 magnetization free energy = -0.677298811347E+03 energy without entropy= -0.677298811347E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5961 2 -35.5961 3 -35.2213 4 -35.2213 5 -35.0885 6 -35.0885 7 -35.0885 8 -35.0885 9 -39.1021 10 -39.2213 11 -39.0526 12 -39.0526 13 -39.0924 14 -39.0924 15 -39.0924 16 -39.0924 17 -95.1278 18 -95.1278 19 -95.1278 20 -95.1278 21 -94.8768 22 -94.8768 23 -94.8768 24 -94.8768 25 -93.9032 26 -93.9032 27 -93.4387 28 -93.4387 29 -93.2430 30 -93.2430 31 -93.2430 32 -93.2430 33 -74.4311 34 -74.4311 35 -74.4311 36 -74.4311 37 -74.6040 38 -74.6040 39 -74.6040 40 -74.6040 41 -74.6308 42 -74.6308 43 -74.6308 44 -74.6308 45 -74.8106 46 -74.8106 47 -74.8106 48 -74.8106 49 -74.6324 50 -74.6324 51 -74.6324 52 -74.6324 53 -74.5220 54 -74.5220 55 -74.5220 56 -74.5220 57 -74.7153 58 -74.7153 59 -74.7153 60 -74.7153 61 -74.1947 62 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-.444E-14 0.124E-13 -.218E-10 -.972E-11 -.201E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47211 -0.00000 3.84820 -0.018116 -0.000000 0.003580 5.51618 -0.00000 5.45398 0.018116 -0.000000 -0.003580 2.86595 -0.00000 8.79409 0.011480 -0.000000 0.016457 16.12233 -0.00000 0.50808 -0.011480 -0.000000 -0.016457 23.05894 4.89574 7.72833 -0.009141 -0.008318 -0.015382 15.89067 4.89574 1.25977 0.009141 -0.008318 0.015382 5.91001 3.08233 1.41681 0.009141 0.008318 0.015382 13.07828 3.08233 7.88537 -0.009141 0.008318 -0.015382 9.49414 -0.00000 4.65109 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50381 3.98903 4.72961 -0.000000 -0.000000 -0.000000 14.48447 3.98903 4.57257 -0.000000 -0.000000 -0.000000 19.75112 3.98306 2.08737 0.025228 0.010870 0.038079 19.19848 3.98306 6.90072 -0.025228 0.010870 -0.038079 9.21782 3.99500 7.05776 -0.025228 -0.010870 -0.038079 9.77046 3.99500 2.24441 0.025228 -0.010870 0.038079 21.39010 5.23311 4.64572 -0.018705 0.001606 -0.031784 17.55950 5.23311 4.34238 0.018705 0.001606 0.031784 7.57884 2.74495 4.49942 0.018705 -0.001606 0.031784 11.40945 2.74495 4.80276 -0.018705 -0.001606 -0.031784 17.07076 2.73542 9.23269 -0.056826 0.040109 0.025438 21.87885 2.73542 -0.24459 0.056826 0.040109 -0.025438 11.89819 5.24264 -0.08755 0.056826 -0.040109 -0.025438 7.09010 5.24264 9.38973 -0.056826 -0.040109 0.025438 3.94050 -0.00000 2.46586 0.039899 -0.000000 0.025211 15.04778 -0.00000 6.83632 -0.039899 -0.000000 -0.025211 2.19764 -0.00000 5.65628 -0.013140 -0.000000 0.033676 16.79065 -0.00000 3.64590 0.013140 -0.000000 -0.033676 23.51302 6.17947 0.92983 -0.006254 0.020340 -0.000070 15.43659 6.17947 8.05827 0.006254 0.020340 0.000070 5.45593 1.79860 8.21531 0.006254 -0.020340 0.000070 13.53236 1.79860 1.08687 -0.006254 -0.020340 -0.000070 20.46193 3.84548 8.48912 0.026856 0.032360 0.006729 18.48768 3.84548 0.49897 -0.026856 0.032360 -0.006729 8.50702 4.13258 0.65601 -0.026856 -0.032360 -0.006729 10.48127 4.13258 8.64616 0.026856 -0.032360 0.006729 21.00095 4.12895 3.74721 -0.051643 -0.102633 -0.123677 17.94866 4.12895 5.24088 0.051643 -0.102633 0.123677 7.96800 3.84911 5.39792 0.051643 0.102633 0.123677 11.02029 3.84911 3.90425 -0.051643 0.102633 -0.123677 20.79705 5.03621 5.98142 -0.003359 0.003219 0.077354 18.15255 5.03621 3.00667 0.003359 0.003219 -0.077354 8.17189 2.94185 3.16371 0.003359 -0.003219 -0.077354 10.81639 2.94185 6.13846 -0.003359 -0.003219 0.077354 20.93722 6.54189 4.05496 0.015657 0.103031 -0.009107 18.01238 6.54189 4.93314 -0.015657 0.103031 0.009107 8.03172 1.43617 5.09018 -0.015657 -0.103031 0.009107 10.95656 1.43617 4.21200 0.015657 -0.103031 -0.009107 20.37953 1.44027 8.79236 -0.050443 -0.105936 -0.008759 18.57008 1.44027 0.19574 0.050443 -0.105936 0.008759 8.58942 6.53780 0.35278 0.050443 0.105936 0.008759 10.39887 6.53780 8.94940 -0.050443 0.105936 -0.008759 21.33192 2.94641 1.12481 0.032609 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5.26668 5.93821 0.036198 0.028245 0.039315 20.49989 5.80330 1.43376 -0.017316 0.022054 -0.060326 18.44972 5.80330 7.55434 0.017316 0.022054 0.060326 8.46906 2.17477 7.71138 0.017316 -0.022054 0.060326 10.51923 2.17477 1.59080 -0.017316 -0.022054 -0.060326 19.75255 2.10772 6.14539 0.063343 0.011248 0.023115 19.19706 2.10772 2.84271 -0.063343 0.011248 -0.023115 9.21640 5.87035 2.99975 -0.063343 -0.011248 -0.023115 9.77189 5.87035 6.30243 0.063343 -0.011248 0.023115 3.60503 2.97931 3.17991 0.007872 -0.050922 -0.011506 15.38326 2.97931 6.12226 -0.007872 -0.050922 0.011506 25.36392 4.99875 5.96522 -0.007872 0.050922 0.011506 13.58569 4.99875 3.02287 0.007872 0.050922 -0.011506 12.27598 -0.00000 7.94929 -0.018292 -0.000000 0.003294 6.71230 -0.00000 1.35289 0.018292 -0.000000 -0.003294 1.83269 -0.00000 1.95687 -0.015064 -0.000000 0.056923 17.15559 -0.00000 7.34530 0.015064 -0.000000 -0.056923 0.55818 -0.00000 2.84385 -0.064545 -0.000000 -0.059691 18.43011 -0.00000 6.45833 0.064545 -0.000000 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0.044525 0.001465 0.011411 10.76356 1.74626 2.44850 -0.044525 0.001465 -0.011411 20.47003 1.94822 5.50247 -0.012026 0.039563 -0.028245 18.47957 1.94822 3.48562 0.012026 0.039563 0.028245 8.49891 6.02984 3.64266 0.012026 -0.039563 0.028245 10.48937 6.02984 5.65951 -0.012026 -0.039563 -0.028245 20.00823 1.61377 6.96086 0.053344 0.035530 0.046686 18.94137 1.61377 2.02723 -0.053344 0.035530 -0.046686 8.96071 6.36430 2.18427 -0.053344 -0.035530 -0.046686 10.02757 6.36430 7.11790 0.053344 -0.035530 0.046686 3.71350 2.00078 3.07167 -0.005889 0.046695 0.016207 15.27479 2.00078 6.23050 0.005889 0.046695 -0.016207 25.25545 5.97728 6.07346 0.005889 -0.046695 -0.016207 13.69416 5.97728 2.91463 -0.005889 -0.046695 0.016207 22.71374 3.17659 2.41263 -0.009086 0.036937 -0.015382 16.23587 3.17659 6.57547 0.009086 0.036937 0.015382 6.25521 4.80148 6.73251 0.009086 -0.036937 0.015382 12.73308 4.80148 2.56967 -0.009086 -0.036937 -0.015382 13.22470 -0.00000 7.65841 -0.012157 -0.000000 -0.025497 5.76358 -0.00000 1.64376 0.012157 -0.000000 0.025497 12.25701 -0.00000 8.93063 -0.035509 -0.000000 -0.032636 6.73127 -0.00000 0.37155 0.035509 -0.000000 0.032636 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6246333712 eV energy without entropy= -689.6246333712 energy(sigma->0) = -689.62463337 d Force = 0.1152306E-01[ 0.855E-02, 0.145E-01] d Energy = 0.1160468E-01-0.816E-04 d Force = 0.6598666E+01[ 0.658E+01, 0.662E+01] d Ewald = 0.3632409E+01 0.297E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011605 1 .order -0.011556 -0.014874 -0.008238 (g-gl).g = 0.496E-01 g.g = 0.644E-01 gl.gl = 0.816E-01 g(Force) = 0.618E-01 g(Stress)= 0.262E-02 ortho = 0.419E-02 gamma = 0.60852 trial = 0.22217 opt step = 0.49800 (harmonic = 0.49800) maximal distance =0.01124998 next E = -689.629698 (d E = -0.01667) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1170726E-01 (-0.1429280E+00) number of electron 559.9999981 magnetization augmentation part 35.1059748 magnetization free energy = -0.677310847850E+03 energy without entropy= -0.677310847850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1675093E-02 (-0.3431989E-02) number of electron 559.9999981 magnetization augmentation part 35.0922785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 1.4119 free energy = -0.677312522943E+03 energy without entropy= -0.677312522943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.4533725E-03 (-0.2328435E-03) number of electron 559.9999981 magnetization augmentation part 35.0922785 magnetization free energy = -0.677312069570E+03 energy without entropy= -0.677312069570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5976 2 -35.5976 3 -35.2246 4 -35.2246 5 -35.0971 6 -35.0971 7 -35.0971 8 -35.0971 9 -39.1061 10 -39.2131 11 -39.0646 12 -39.0645 13 -39.0908 14 -39.0908 15 -39.0908 16 -39.0908 17 -95.1430 18 -95.1430 19 -95.1430 20 -95.1430 21 -94.8844 22 -94.8844 23 -94.8844 24 -94.8844 25 -93.9048 26 -93.9048 27 -93.4312 28 -93.4312 29 -93.2414 30 -93.2414 31 -93.2414 32 -93.2414 33 -74.4329 34 -74.4329 35 -74.4329 36 -74.4329 37 -74.6107 38 -74.6107 39 -74.6107 40 -74.6107 41 -74.6358 42 -74.6358 43 -74.6358 44 -74.6358 45 -74.8157 46 -74.8157 47 -74.8157 48 -74.8157 49 -74.6233 50 -74.6233 51 -74.6233 52 -74.6233 53 -74.5172 54 -74.5172 55 -74.5172 56 -74.5172 57 -74.7315 58 -74.7315 59 -74.7315 60 -74.7315 61 -74.2224 62 -74.2224 63 -74.2224 64 -74.2224 65 -75.1737 66 -75.1737 67 -74.8569 68 -74.8569 69 -75.1070 70 -75.1070 71 -75.1070 72 -75.1070 73 -74.8925 74 -74.8925 75 -74.8925 76 -74.8925 77 -75.2812 78 -75.2812 79 -75.2812 80 -75.2812 81 -75.1380 82 -75.1380 83 -75.1380 84 -75.1380 85 -75.0034 86 -75.0034 87 -38.6687 88 -38.6687 89 -39.0610 90 -39.0610 91 -38.0166 92 -38.0166 93 -38.9246 94 -38.9246 95 -38.2695 96 -38.2695 97 -38.2695 98 -38.2695 99 -38.6268 100 -38.6268 101 -38.6268 102 -38.6268 103 -38.3578 104 -38.3580 105 -38.3578 106 -38.3580 107 -38.5023 108 -38.5024 109 -38.5023 110 -38.5024 111 -39.0040 112 -39.0040 113 -39.0040 114 -39.0040 115 -38.7551 116 -38.7550 117 -38.7551 118 -38.7550 119 -38.6239 120 -38.6239 121 -38.6239 122 -38.6239 123 -38.5059 124 -38.5058 125 -38.5059 126 -38.5058 127 -38.5448 128 -38.5448 129 -38.6734 130 -38.6734 E-fermi : -0.2657 XC(G=0): -8.5250 alpha+bet : -7.7006 Fermi energy: -0.2657378487 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.808E-11 -.200E-10 0.661E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47697 -0.00000 3.84933 -0.015615 0.000000 0.000427 5.51857 -0.00000 5.45439 0.015615 0.000000 -0.000427 2.86707 -0.00000 8.79625 0.009623 0.000000 0.014884 16.12846 -0.00000 0.50747 -0.009623 0.000000 -0.014884 23.06795 4.89546 7.72895 -0.011059 -0.005307 -0.015642 15.89667 4.89546 1.26033 0.011059 -0.005307 0.015642 5.91213 3.08284 1.41755 0.011059 0.005307 0.015642 13.08341 3.08284 7.88617 -0.011059 0.005307 -0.015642 9.49777 -0.00000 4.65186 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50550 3.98915 4.73047 0.000000 0.000000 -0.000000 14.49004 3.98915 4.57325 0.000000 0.000000 -0.000000 19.75872 3.98297 2.08684 0.032663 0.014219 0.032227 19.20591 3.98297 6.90244 -0.032663 0.014219 -0.032227 9.22136 3.99533 7.05966 -0.032663 -0.014219 -0.032227 9.77417 3.99533 2.24406 0.032663 -0.014219 0.032227 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-0.00000 8.93159 -0.031430 0.000000 -0.013431 6.73487 -0.00000 0.37213 0.031430 0.000000 0.013431 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6302597844 eV energy without entropy= -689.6302597844 energy(sigma->0) = -689.63025978 d Force = 0.5893406E-02[ 0.117E-02, 0.106E-01] d Energy = 0.5626413E-02 0.267E-03 d Force = 0.8136850E+01[ 0.811E+01, 0.817E+01] d Ewald = 0.4455115E+01 0.368E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.6064538E-02 (-0.5769421E-01) number of electron 559.9999979 magnetization augmentation part 35.0836469 magnetization free energy = -0.677318587481E+03 energy without entropy= -0.677318587481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1054178E-02 (-0.1313507E-02) number of electron 559.9999979 magnetization augmentation part 35.0874848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 1.0513 free energy = -0.677319641658E+03 energy without entropy= -0.677319641658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1172757E-03 (-0.3279243E-04) number of electron 559.9999979 magnetization augmentation part 35.0874848 magnetization free energy = -0.677319524383E+03 energy without entropy= -0.677319524383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5937 2 -35.5937 3 -35.2196 4 -35.2196 5 -35.0968 6 -35.0968 7 -35.0968 8 -35.0968 9 -39.1080 10 -39.2003 11 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-38.9360 95 -38.2748 96 -38.2747 97 -38.2748 98 -38.2747 99 -38.6094 100 -38.6093 101 -38.6094 102 -38.6093 103 -38.3569 104 -38.3570 105 -38.3569 106 -38.3570 107 -38.4989 108 -38.4989 109 -38.4989 110 -38.4989 111 -39.0098 112 -39.0098 113 -39.0098 114 -39.0098 115 -38.7500 116 -38.7499 117 -38.7500 118 -38.7499 119 -38.6386 120 -38.6386 121 -38.6386 122 -38.6386 123 -38.5033 124 -38.5033 125 -38.5033 126 -38.5033 127 -38.5406 128 -38.5406 129 -38.6789 130 -38.6789 E-fermi : -0.2659 XC(G=0): -8.5252 alpha+bet : -7.7007 Fermi energy: -0.2658997976 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3088 2.00000 2 -28.3088 2.00000 3 -27.9511 2.00000 4 -27.9510 2.00000 5 -27.8245 2.00000 6 -27.8245 2.00000 7 -27.8175 2.00000 8 -27.8174 2.00000 9 -23.5468 2.00000 10 -23.5379 2.00000 11 -23.4867 2.00000 12 -23.4837 2.00000 13 -23.2759 2.00000 14 -23.2694 2.00000 15 -23.2116 2.00000 16 -23.2065 2.00000 17 -20.0784 2.00000 18 -20.0514 2.00000 19 -19.9991 2.00000 20 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0.063039 0.044652 0.009662 3.94232 -0.00000 2.46862 0.046340 0.000000 0.020490 15.05343 -0.00000 6.83602 -0.046340 0.000000 -0.020490 2.19836 -0.00000 5.65978 -0.012481 0.000000 0.033041 16.79739 -0.00000 3.64487 0.012481 0.000000 -0.033041 23.52230 6.18090 0.93169 -0.011298 0.019986 -0.008280 15.44205 6.18090 8.05996 0.011298 0.019986 0.008280 5.45775 1.79785 8.21645 0.011298 -0.019986 0.008280 13.53800 1.79785 1.08819 -0.011298 -0.019986 -0.008280 20.47053 3.84729 8.49103 0.038798 0.017719 0.023643 18.49382 3.84729 0.50061 -0.038798 0.017719 -0.023643 8.50952 4.13146 0.65711 -0.038798 -0.017719 -0.023643 10.48623 4.13146 8.64753 0.038798 -0.017719 0.023643 21.00753 4.12876 3.74536 0.000521 0.007872 -0.016683 17.95682 4.12876 5.24629 -0.000521 0.007872 0.016683 7.97252 3.84999 5.40279 -0.000521 -0.007872 0.016683 11.02323 3.84999 3.90186 0.000521 -0.007872 -0.016683 20.80336 5.03588 5.98461 0.062035 0.027052 -0.053840 18.16099 5.03588 3.00703 -0.062035 0.027052 0.053840 8.17669 2.94287 3.16353 -0.062035 -0.027052 0.053840 10.81906 2.94287 6.14111 0.062035 -0.027052 -0.053840 20.94546 6.54592 4.05588 0.056857 -0.013985 0.037496 18.01889 6.54592 4.93576 -0.056857 -0.013985 -0.037496 8.03459 1.43283 5.09226 -0.056857 0.013985 -0.037496 10.96116 1.43283 4.21238 0.056857 0.013985 0.037496 20.38701 1.43951 8.79398 0.006587 -0.000898 0.014324 18.57733 1.43951 0.19766 -0.006587 -0.000898 -0.014324 8.59304 6.53924 0.35416 -0.006587 0.000898 -0.014324 10.40272 6.53924 8.95048 0.006587 0.000898 0.014324 21.34080 2.94675 1.12668 0.071459 -0.010965 -0.026197 17.62354 2.94675 7.86497 -0.071459 -0.010965 0.026197 7.63925 5.03200 8.02147 -0.071459 0.010965 0.026197 11.35651 5.03200 1.28318 0.071459 0.010965 -0.026197 22.88632 5.31685 4.76006 -0.116554 0.029779 0.004891 16.07803 5.31685 4.23159 0.116554 0.029779 -0.004891 6.09373 2.66190 4.38809 0.116554 -0.029779 -0.004891 12.90202 2.66190 4.91655 -0.116554 -0.029779 0.004891 3.38898 2.65829 0.09671 -0.011608 0.035125 0.002587 15.60677 2.65829 9.20793 0.011608 0.035125 -0.002587 25.59107 5.32046 9.05143 0.011608 -0.035125 -0.002587 13.37328 5.32046 -0.05978 -0.011608 -0.035125 0.002587 0.84919 -0.00000 1.91208 -0.002176 0.000000 -0.018546 18.14656 -0.00000 7.39256 0.002176 -0.000000 0.018546 10.03434 -0.00000 6.60117 -0.033268 -0.000000 0.009523 8.96141 -0.00000 2.70347 0.033268 0.000000 -0.009523 3.62842 2.71011 6.09789 0.002571 0.051876 -0.039334 15.36733 2.71011 3.20675 -0.002571 0.051876 0.039334 25.35163 5.26864 3.05025 -0.002571 -0.051876 0.039334 13.61272 5.26864 5.94139 0.002571 -0.051876 -0.039334 20.50789 5.80357 1.43257 -0.038518 0.023786 -0.043026 18.45646 5.80357 7.55908 0.038518 0.023786 0.043026 8.47216 2.17517 7.71557 0.038518 -0.023786 0.043026 10.52359 2.17517 1.58907 -0.038518 -0.023786 -0.043026 19.76463 2.11107 6.15122 0.035195 0.013139 0.038621 19.19971 2.11107 2.84042 -0.035195 0.013139 -0.038621 9.21542 5.86768 2.99692 -0.035195 -0.013139 -0.038621 9.78034 5.86768 6.30772 0.035195 -0.013139 0.038621 3.60603 2.97997 3.17949 -0.013316 0.006862 -0.010001 15.38972 2.97997 6.12515 0.013316 0.006862 0.010001 25.37402 4.99878 5.96865 0.013316 -0.006862 0.010001 13.59033 4.99878 3.02299 -0.013316 -0.006862 -0.010001 12.27942 -0.00000 7.95111 -0.038013 0.000000 -0.026492 6.71633 -0.00000 1.35353 0.038013 -0.000000 0.026492 1.83369 -0.00000 1.96369 -0.024642 0.000000 0.047936 17.16206 -0.00000 7.34095 0.024642 -0.000000 -0.047936 0.54966 -0.00000 2.83726 -0.068618 -0.000000 -0.026202 18.44609 -0.00000 6.46738 0.068618 0.000000 0.026202 10.93768 -0.00000 7.02707 -0.006111 0.000000 0.018005 8.05808 -0.00000 2.27757 0.006111 0.000000 -0.018005 9.41226 -0.00000 7.34661 0.014566 0.000000 0.047700 9.58349 -0.00000 1.95804 -0.014566 -0.000000 -0.047700 4.23462 2.40675 6.83946 0.038706 -0.015220 0.044491 14.76113 2.40675 2.46518 -0.038706 -0.015220 -0.044491 24.74543 5.57200 2.30868 -0.038706 0.015220 -0.044491 14.21892 5.57200 6.68297 0.038706 0.015220 0.044491 3.09397 1.91598 5.84424 -0.037798 -0.022662 -0.011308 15.90179 1.91598 3.46040 0.037798 -0.022662 0.011308 25.88608 6.06277 3.30391 0.037798 0.022662 0.011308 13.07826 6.06277 5.68774 -0.037798 0.022662 -0.011308 21.36431 5.74590 0.94758 0.041895 -0.001247 0.012706 17.60004 5.74590 8.04406 -0.041895 -0.001247 -0.012706 7.61574 2.23285 8.20056 -0.041895 0.001247 -0.012706 11.38001 2.23285 1.10408 0.041895 0.001247 0.012706 20.74953 6.23275 2.29065 -0.041017 0.000015 -0.014127 18.21482 6.23275 6.70100 0.041017 0.000015 0.014127 8.23052 1.74600 6.85749 0.041017 -0.000015 0.014127 10.76523 1.74600 2.44715 -0.041017 -0.000015 -0.014127 20.47507 1.95188 5.50159 0.015141 0.030430 -0.035603 18.48928 1.95188 3.49006 -0.015141 0.030430 0.035603 8.50498 6.02687 3.64656 -0.015141 -0.030430 0.035603 10.49077 6.02687 5.65808 0.015141 -0.030430 -0.035603 20.02605 1.61889 6.96637 0.057895 0.030716 0.040674 18.93830 1.61889 2.02528 -0.057895 0.030716 -0.040674 8.95400 6.35986 2.18177 -0.057895 -0.030716 -0.040674 10.04175 6.35986 7.12287 0.057895 -0.030716 0.040674 3.71393 2.00255 3.07208 -0.002471 -0.002740 0.010514 15.28182 2.00255 6.23256 0.002471 -0.002740 -0.010514 25.26612 5.97620 6.07607 0.002471 0.002740 -0.010514 13.69823 5.97620 2.91558 -0.002471 0.002740 0.010514 22.72187 3.17810 2.41245 0.011219 0.029279 -0.004022 16.24247 3.17810 6.57920 -0.011219 0.029279 0.004022 6.25818 4.80065 6.73570 -0.011219 -0.029279 0.004022 12.73758 4.80065 2.56895 0.011219 -0.029279 -0.004022 13.22711 -0.00000 7.65983 0.016526 0.000000 -0.030143 5.76865 -0.00000 1.64481 -0.016526 0.000000 0.030143 12.26010 -0.00000 8.93156 -0.030917 0.000000 0.005806 6.73565 -0.00000 0.37309 0.030917 0.000000 -0.005806 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6374744132 eV energy without entropy= -689.6374744132 energy(sigma->0) = -689.63747441 d Force = 0.6954796E-02[ 0.598E-02, 0.793E-02] d Energy = 0.7214629E-02-0.260E-03 d Force = 0.1927145E+01[ 0.192E+01, 0.193E+01] d Ewald = 0.1979781E+01-0.526E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007215 1 .order -0.007193 -0.008180 -0.006205 (g-gl).g = 0.324E-01 g.g = 0.294E-01 gl.gl = 0.644E-01 g(Force) = 0.264E-01 g(Stress)= 0.296E-02 ortho = 0.176E-03 gamma = 0.50352 trial = 0.27734 opt step = 1.10934 (harmonic = 1.14883) maximal distance =0.01549976 next E = -689.647202 (d E = -0.01694) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6822110E-04 (-0.5177282E+00) number of electron 559.9999977 magnetization augmentation part 35.0821873 magnetization free energy = -0.677319573437E+03 energy without entropy= -0.677319573437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9484252E-02 (-0.1170452E-01) number of electron 559.9999977 magnetization augmentation part 35.0864203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 1.0567 free energy = -0.677329057690E+03 energy without entropy= -0.677329057690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1029987E-02 (-0.3218283E-03) number of electron 559.9999977 magnetization augmentation part 35.0842923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 1.0726 1.9078 free energy = -0.677328027703E+03 energy without entropy= -0.677328027703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.2542750E-03 (-0.1625715E-03) number of electron 559.9999977 magnetization augmentation part 35.0842923 magnetization free energy = -0.677327773428E+03 energy without entropy= -0.677327773428E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5865 2 -35.5865 3 -35.2068 4 -35.2068 5 -35.0928 6 -35.0928 7 -35.0928 8 -35.0928 9 -39.1166 10 -39.1651 11 -39.0775 12 -39.0774 13 -39.0962 14 -39.0962 15 -39.0962 16 -39.0962 17 -95.1632 18 -95.1632 19 -95.1632 20 -95.1632 21 -94.8804 22 -94.8804 23 -94.8804 24 -94.8804 25 -93.8861 26 -93.8861 27 -93.4292 28 -93.4292 29 -93.2335 30 -93.2335 31 -93.2335 32 -93.2335 33 -74.4630 34 -74.4630 35 -74.4630 36 -74.4630 37 -74.6207 38 -74.6208 39 -74.6207 40 -74.6208 41 -74.6668 42 -74.6668 43 -74.6668 44 -74.6668 45 -74.8255 46 -74.8255 47 -74.8255 48 -74.8255 49 -74.5993 50 -74.5994 51 -74.5993 52 -74.5994 53 -74.5383 54 -74.5383 55 -74.5383 56 -74.5383 57 -74.7422 58 -74.7422 59 -74.7422 60 -74.7422 61 -74.1939 62 -74.1939 63 -74.1939 64 -74.1939 65 -75.1636 66 -75.1636 67 -74.8636 68 -74.8636 69 -75.1144 70 -75.1144 71 -75.1144 72 -75.1144 73 -74.8968 74 -74.8968 75 -74.8968 76 -74.8968 77 -75.2881 78 -75.2881 79 -75.2881 80 -75.2881 81 -75.1444 82 -75.1444 83 -75.1444 84 -75.1444 85 -74.9999 86 -74.9999 87 -38.6788 88 -38.6788 89 -39.0935 90 -39.0935 91 -38.0375 92 -38.0375 93 -38.9603 94 -38.9603 95 -38.2896 96 -38.2895 97 -38.2896 98 -38.2895 99 -38.5701 100 -38.5701 101 -38.5701 102 -38.5701 103 -38.3533 104 -38.3534 105 -38.3533 106 -38.3534 107 -38.4960 108 -38.4961 109 -38.4960 110 -38.4961 111 -39.0295 112 -39.0296 113 -39.0295 114 -39.0296 115 -38.7379 116 -38.7378 117 -38.7379 118 -38.7378 119 -38.6807 120 -38.6807 121 -38.6807 122 -38.6807 123 -38.4963 124 -38.4963 125 -38.4963 126 -38.4963 127 -38.5238 128 -38.5238 129 -38.6904 130 -38.6904 E-fermi : -0.1461 XC(G=0): -8.5255 alpha+bet : -7.7010 Fermi energy: -0.1460934858 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3017 2.00000 2 -28.3017 2.00000 3 -27.9382 2.00000 4 -27.9381 2.00000 5 -27.8206 2.00000 6 -27.8205 2.00000 7 -27.8136 2.00000 8 -27.8136 2.00000 9 -23.5395 2.00000 10 -23.5306 2.00000 11 -23.4792 2.00000 12 -23.4762 2.00000 13 -23.2741 2.00000 14 -23.2678 2.00000 15 -23.2098 2.00000 16 -23.2048 2.00000 17 -20.0821 2.00000 18 -20.0562 2.00000 19 -20.0032 2.00000 20 -19.9831 2.00000 21 -19.9295 2.00000 22 -19.9140 2.00000 23 -19.8958 2.00000 24 -19.8854 2.00000 25 -19.8264 2.00000 26 -19.8252 2.00000 27 -19.8211 2.00000 28 -19.8042 2.00000 29 -19.7277 2.00000 30 -19.7250 2.00000 31 -19.7080 2.00000 32 -19.6923 2.00000 33 -19.6811 2.00000 34 -19.6764 2.00000 35 -19.6694 2.00000 36 -19.6681 2.00000 37 -19.4106 2.00000 38 -19.3792 2.00000 39 -19.3715 2.00000 40 -19.3689 2.00000 41 -19.3373 2.00000 42 -19.3310 2.00000 43 -19.2993 2.00000 44 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-6.2524 2.00000 145 -6.1105 2.00000 146 -6.1058 2.00000 147 -5.9134 2.00000 148 -5.8703 2.00000 149 -5.4983 2.00000 150 -5.4660 2.00000 151 -5.3077 2.00000 152 -5.2738 2.00000 153 -5.0972 2.00000 154 -5.0540 2.00000 155 -5.0535 2.00000 156 -4.9902 2.00000 157 -4.9720 2.00000 158 -4.8202 2.00000 159 -4.7423 2.00000 160 -4.6985 2.00000 161 -4.6687 2.00000 162 -4.5918 2.00000 163 -4.5636 2.00000 164 -4.5293 2.00000 165 -4.5029 2.00000 166 -4.4669 2.00000 167 -4.3156 2.00000 168 -4.3050 2.00000 169 -3.9271 2.00000 170 -3.8614 2.00000 171 -3.8281 2.00000 172 -3.7721 2.00000 173 -3.7557 2.00000 174 -3.7308 2.00000 175 -3.6660 2.00000 176 -3.6439 2.00000 177 -3.6194 2.00000 178 -3.6055 2.00000 179 -3.5629 2.00000 180 -3.5119 2.00000 181 -3.4306 2.00000 182 -3.4263 2.00000 183 -3.4246 2.00000 184 -3.3936 2.00000 185 -3.3467 2.00000 186 -3.3371 2.00000 187 -3.3141 2.00000 188 -3.2894 2.00000 189 -3.2768 2.00000 190 -3.2569 2.00000 191 -3.1856 2.00000 192 -3.1410 2.00000 193 -3.1232 2.00000 194 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0.041390 0.001556 0.009397 20.74512 6.23432 2.29234 -0.049374 -0.009231 -0.044860 18.21839 6.23432 6.70640 0.049374 -0.009231 0.044860 8.23484 1.74579 6.86073 0.049374 0.009231 0.044860 10.76157 1.74579 2.44667 -0.049374 0.009231 -0.044860 20.47204 1.95669 5.50147 0.055911 0.014334 -0.050090 18.49148 1.95669 3.49727 -0.055911 0.014334 0.050090 8.50792 6.02342 3.65160 -0.055911 -0.014334 0.050090 10.48848 6.02342 5.65580 0.055911 -0.014334 -0.050090 20.03775 1.62511 6.97418 0.069260 0.017986 0.034508 18.92577 1.62511 2.02456 -0.069260 0.017986 -0.034508 8.94221 6.35500 2.17889 -0.069260 -0.017986 -0.034508 10.05419 6.35500 7.12851 0.069260 -0.017986 0.034508 3.71309 2.00568 3.07263 0.006252 -0.151963 -0.010712 15.28331 2.00568 6.23477 -0.006252 -0.151963 0.010712 25.26687 5.97443 6.08044 -0.006252 0.151963 0.010712 13.69665 5.97443 2.91830 0.006252 0.151963 -0.010712 22.72045 3.18085 2.41489 0.046473 0.009347 0.011004 16.24306 3.18085 6.58384 -0.046473 0.009347 -0.011004 6.25951 4.79925 6.73818 -0.046473 -0.009347 -0.011004 12.73689 4.79925 2.56922 0.046473 -0.009347 0.011004 13.22572 -0.00000 7.66018 -0.018383 -0.000000 -0.017309 5.77068 -0.00000 1.64722 0.018383 -0.000000 0.017309 12.25840 -0.00000 8.93145 -0.028605 -0.000000 0.071635 6.73801 -0.00000 0.37595 0.028605 -0.000000 -0.071635 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6449395516 eV energy without entropy= -689.6449395516 energy(sigma->0) = -689.64493955 d Force = 0.6529845E-02[-0.488E-02, 0.179E-01] d Energy = 0.7465138E-02-0.935E-03 d Force = 0.5736386E+01[ 0.570E+01, 0.577E+01] d Ewald = 0.5892882E+01-0.156E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.5754848E-03 (-0.2203653E-01) number of electron 559.9999977 magnetization augmentation part 35.0850426 magnetization free energy = -0.677327452218E+03 energy without entropy= -0.677327452218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.4147636E-03 (-0.5082415E-03) number of electron 559.9999977 magnetization augmentation part 35.0850426 magnetization free energy = -0.677327866982E+03 energy without entropy= -0.677327866982E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5862 2 -35.5862 3 -35.2049 4 -35.2049 5 -35.0924 6 -35.0924 7 -35.0924 8 -35.0924 9 -39.1188 10 -39.1645 11 -39.0781 12 -39.0781 13 -39.0975 14 -39.0975 15 -39.0975 16 -39.0975 17 -95.1641 18 -95.1641 19 -95.1641 20 -95.1641 21 -94.8796 22 -94.8796 23 -94.8796 24 -94.8796 25 -93.8868 26 -93.8868 27 -93.4292 28 -93.4292 29 -93.2328 30 -93.2328 31 -93.2328 32 -93.2328 33 -74.4614 34 -74.4614 35 -74.4614 36 -74.4614 37 -74.6290 38 -74.6290 39 -74.6290 40 -74.6290 41 -74.6638 42 -74.6638 43 -74.6638 44 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0.00000 291 6.8057 0.00000 292 6.8777 0.00000 293 6.9514 0.00000 294 6.9865 0.00000 295 7.0952 0.00000 296 7.1069 0.00000 297 7.1217 0.00000 298 7.2170 0.00000 299 7.3045 0.00000 300 7.4006 0.00000 301 7.4484 0.00000 302 7.5027 0.00000 303 7.5452 0.00000 304 7.5616 0.00000 305 7.5717 0.00000 306 7.5736 0.00000 307 7.6076 0.00000 308 7.6802 0.00000 309 7.7004 0.00000 310 7.7525 0.00000 311 7.7664 0.00000 312 7.7863 0.00000 313 7.8367 0.00000 314 7.9216 0.00000 315 7.9372 0.00000 316 7.9476 0.00000 317 7.9575 0.00000 318 7.9616 0.00000 319 7.9900 0.00000 320 8.0000 0.00000 321 8.0531 0.00000 322 8.0610 0.00000 323 8.0868 0.00000 324 8.1316 0.00000 325 8.2056 0.00000 326 8.2315 0.00000 327 8.2490 0.00000 328 8.2850 0.00000 329 8.3563 0.00000 330 8.3909 0.00000 331 8.4259 0.00000 332 8.4380 0.00000 333 8.4512 0.00000 334 8.4956 0.00000 335 8.4972 0.00000 336 8.5241 0.00000 337 8.5660 0.00000 338 8.5721 0.00000 339 8.6496 0.00000 340 8.6648 0.00000 341 8.6833 0.00000 342 8.7194 0.00000 343 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-0.006792 6.25923 4.79954 6.73766 -0.039701 -0.013481 -0.006792 12.73704 4.79954 2.56917 0.039701 -0.013481 0.006792 13.22601 -0.00000 7.66011 -0.010457 -0.000000 -0.020731 5.77026 -0.00000 1.64672 0.010457 -0.000000 0.020731 12.25875 -0.00000 8.93147 -0.030082 -0.000000 0.058973 6.73752 -0.00000 0.37536 0.030082 -0.000000 -0.058973 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6452028415 eV energy without entropy= -689.6452028415 energy(sigma->0) = -689.64520284 d Force = 0.3548980E-03[-0.298E-03, 0.101E-02] d Energy = 0.2632900E-03 0.916E-04 d Force =-0.1179055E+01[-0.118E+01,-0.118E+01] d Ewald =-0.1211338E+01 0.323E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.4262949E-02 (-0.2433289E-01) number of electron 559.9999977 magnetization augmentation part 35.0824706 magnetization free energy = -0.677331715167E+03 energy without entropy= -0.677331715167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4139507E-03 (-0.5602936E-03) number of electron 559.9999977 magnetization augmentation part 35.0824706 magnetization free energy = -0.677332129118E+03 energy without entropy= -0.677332129118E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.2031 4 -35.2031 5 -35.0900 6 -35.0900 7 -35.0900 8 -35.0900 9 -39.1184 10 -39.1662 11 -39.0768 12 -39.0768 13 -39.0964 14 -39.0964 15 -39.0964 16 -39.0964 17 -95.1604 18 -95.1604 19 -95.1604 20 -95.1604 21 -94.8780 22 -94.8780 23 -94.8780 24 -94.8780 25 -93.8860 26 -93.8860 27 -93.4264 28 -93.4264 29 -93.2329 30 -93.2329 31 -93.2329 32 -93.2329 33 -74.4550 34 -74.4550 35 -74.4550 36 -74.4550 37 -74.6326 38 -74.6326 39 -74.6326 40 -74.6326 41 -74.6583 42 -74.6583 43 -74.6583 44 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0.817E+01 -.258E-02 0.140E-07 0.178E-03 ----------------------------------------------------------------------------------------------- -.144E-09 -.146E-09 0.108E-09 0.140E-12 0.141E-12 0.568E-13 0.711E-14 0.977E-14 0.249E-13 0.488E-10 0.122E-10 0.980E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47456 -0.00000 3.85350 -0.005923 0.000000 -0.003705 5.52080 -0.00000 5.45364 0.005923 0.000000 0.003705 2.86993 -0.00000 8.79712 0.006033 0.000000 0.023671 16.12543 -0.00000 0.51002 -0.006033 0.000000 -0.023671 23.06645 4.89535 7.73185 -0.003776 0.000346 -0.004614 15.89499 4.89535 1.26651 0.003776 0.000346 0.004614 5.91195 3.08461 1.42090 0.003776 -0.000346 0.004614 13.08341 3.08461 7.88624 -0.003776 -0.000346 -0.004614 9.49768 -0.00000 4.65357 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50616 3.98998 4.73077 -0.000000 0.000000 -0.000000 14.48920 3.98998 4.57638 -0.000000 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2.23221 1.10617 0.033775 0.001130 0.012635 20.74384 6.23417 2.29201 -0.047068 -0.003803 -0.037331 18.21761 6.23417 6.70636 0.047068 -0.003803 0.037331 8.23457 1.74579 6.86075 0.047068 0.003803 0.037331 10.76080 1.74579 2.44640 -0.047068 0.003803 -0.037331 20.47116 1.95673 5.50107 0.044074 0.016966 -0.036539 18.49029 1.95673 3.49730 -0.044074 0.016966 0.036539 8.50725 6.02323 3.65169 -0.044074 -0.016966 0.036539 10.48812 6.02323 5.65546 0.044074 -0.016966 -0.036539 20.03695 1.62516 6.97411 0.068725 0.019429 0.031767 18.92449 1.62516 2.02426 -0.068725 0.019429 -0.031767 8.94145 6.35480 2.17864 -0.068725 -0.019429 -0.031767 10.05391 6.35480 7.12850 0.068725 -0.019429 0.031767 3.71290 2.00512 3.07253 0.002000 -0.107998 -0.006172 15.28247 2.00512 6.23461 -0.002000 -0.107998 0.006172 25.26551 5.97483 6.08022 -0.002000 0.107998 0.006172 13.69594 5.97483 2.91814 0.002000 0.107998 -0.006172 22.71943 3.18085 2.41475 0.030104 0.013693 0.001188 16.24202 3.18085 6.58362 -0.030104 0.013693 -0.001188 6.25898 4.79911 6.73800 -0.030104 -0.013693 -0.001188 12.73639 4.79911 2.56914 0.030104 -0.013693 0.001188 13.22495 -0.00000 7.65990 -0.011922 0.000000 -0.020111 5.77041 -0.00000 1.64725 0.011922 0.000000 0.020111 12.25759 -0.00000 8.93149 -0.028545 0.000000 0.044797 6.73778 -0.00000 0.37566 0.028545 0.000000 -0.044797 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6501177328 eV energy without entropy= -689.6501177328 energy(sigma->0) = -689.65011773 d Force = 0.4883262E-02[ 0.446E-02, 0.531E-02] d Energy = 0.4914891E-02-0.316E-04 d Force =-0.9757228E+00[-0.975E+00,-0.976E+00] d Ewald =-0.4113762E+00-0.564E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004915 1 .order -0.005015 -0.005414 -0.004615 (g-gl).g = 0.579E-01 g.g = 0.589E-01 gl.gl = 0.294E-01 g(Force) = 0.577E-01 g(Stress)= 0.120E-02 ortho = 0.175E-02 gamma = 1.97034 trial = 0.08687 opt step = 0.34747 (harmonic = 0.58850) maximal distance =0.01073583 next E = -689.663542 (d E = -0.01834) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6148888E-02 (-0.2166694E+00) number of electron 559.9999978 magnetization augmentation part 35.0781776 magnetization free energy = -0.677337864055E+03 energy without entropy= -0.677337864055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3258874E-02 (-0.4598334E-02) number of electron 559.9999978 magnetization augmentation part 35.0856944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 1.0606 free energy = -0.677341122929E+03 energy without entropy= -0.677341122929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 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----------------------------------------------------------------------------------------------- -.492E-10 -.695E-10 -.171E-09 0.307E-12 -.221E-12 0.853E-13 -.223E-13 0.533E-14 0.355E-14 -.110E-10 0.113E-10 0.903E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.47155 -0.00000 3.85505 -0.007173 0.000000 -0.001664 5.52111 -0.00000 5.45303 0.007173 0.000000 0.001664 2.87081 -0.00000 8.79740 0.012296 0.000000 0.026247 16.12185 -0.00000 0.51068 -0.012296 0.000000 -0.026247 23.06258 4.89506 7.73250 -0.007338 0.000124 -0.008192 15.89214 4.89506 1.26915 0.007338 0.000124 0.008192 5.91111 3.08529 1.42237 0.007338 -0.000124 0.008192 13.08155 3.08529 7.88571 -0.007338 -0.000124 -0.008192 9.49633 -0.00000 4.65404 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50581 3.99017 4.73065 0.000000 0.000000 0.000000 14.48684 3.99017 4.57743 -0.000000 0.000000 0.000000 19.75544 3.98471 2.09456 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-0.016338 0.018117 12.73444 4.79781 2.56906 -0.000312 -0.016338 -0.018117 13.22178 -0.00000 7.65927 -0.019120 -0.000000 -0.019504 5.77087 -0.00000 1.64882 0.019120 0.000000 0.019504 12.25410 -0.00000 8.93153 -0.026343 0.000000 0.002102 6.73856 -0.00000 0.37655 0.026343 0.000000 -0.002102 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6606080147 eV energy without entropy= -689.6606080147 energy(sigma->0) = -689.66060801 d Force = 0.1030313E-01[ 0.723E-02, 0.134E-01] d Energy = 0.1049028E-01-0.187E-03 d Force =-0.2918842E+01[-0.291E+01,-0.292E+01] d Ewald =-0.1224819E+01-0.169E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1451038E-01 (-0.8628366E+00) number of electron 559.9999985 magnetization augmentation part 35.0723005 magnetization free energy = -0.677326612546E+03 energy without entropy= -0.677326612546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1301520E-01 (-0.1836979E-01) number of electron 559.9999985 magnetization augmentation part 35.0867234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 1.0446 free energy = -0.677339627749E+03 energy without entropy= -0.677339627749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1316544E-02 (-0.6253493E-03) number of electron 559.9999985 magnetization augmentation part 35.0923282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 1.0518 1.6657 free energy = -0.677338311205E+03 energy without entropy= -0.677338311205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.3732924E-03 (-0.2590253E-03) number of electron 559.9999985 magnetization augmentation part 35.0923282 magnetization free energy = -0.677337937913E+03 energy without entropy= -0.677337937913E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5639 2 -35.5639 3 -35.2125 4 -35.2125 5 -35.0730 6 -35.0730 7 -35.0730 8 -35.0730 9 -39.1148 10 -39.1825 11 -39.0659 12 -39.0659 13 -39.0778 14 -39.0778 15 -39.0778 16 -39.0778 17 -95.1397 18 -95.1396 19 -95.1397 20 -95.1396 21 -94.8724 22 -94.8724 23 -94.8724 24 -94.8724 25 -93.8981 26 -93.8981 27 -93.4202 28 -93.4202 29 -93.2419 30 -93.2419 31 -93.2419 32 -93.2419 33 -74.4079 34 -74.4079 35 -74.4079 36 -74.4079 37 -74.6713 38 -74.6713 39 -74.6713 40 -74.6713 41 -74.6255 42 -74.6255 43 -74.6255 44 -74.6255 45 -74.8136 46 -74.8136 47 -74.8136 48 -74.8136 49 -74.6686 50 -74.6686 51 -74.6686 52 -74.6686 53 -74.5132 54 -74.5131 55 -74.5132 56 -74.5131 57 -74.6990 58 -74.6989 59 -74.6990 60 -74.6989 61 -74.1910 62 -74.1911 63 -74.1910 64 -74.1911 65 -75.1731 66 -75.1731 67 -74.8362 68 -74.8362 69 -75.0942 70 -75.0942 71 -75.0942 72 -75.0942 73 -74.8864 74 -74.8864 75 -74.8864 76 -74.8864 77 -75.2929 78 -75.2929 79 -75.2929 80 -75.2929 81 -75.1329 82 -75.1329 83 -75.1329 84 -75.1329 85 -74.9921 86 -74.9921 87 -38.6860 88 -38.6860 89 -39.0633 90 -39.0633 91 -37.9927 92 -37.9927 93 -38.9021 94 -38.9021 95 -38.2049 96 -38.2049 97 -38.2049 98 -38.2049 99 -38.5677 100 -38.5676 101 -38.5677 102 -38.5676 103 -38.3115 104 -38.3115 105 -38.3115 106 -38.3115 107 -38.5047 108 -38.5047 109 -38.5047 110 -38.5047 111 -39.0105 112 -39.0105 113 -39.0105 114 -39.0105 115 -38.7339 116 -38.7340 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22.70757 3.18592 2.41804 -0.063699 0.022540 -0.058535 16.23371 3.18592 6.59019 0.063699 0.022540 0.058535 6.25669 4.79521 6.74106 0.063699 -0.022540 0.058535 12.73055 4.79521 2.56890 -0.063699 -0.022540 -0.058535 13.21545 -0.00000 7.65800 -0.033218 -0.000000 -0.016898 5.77179 -0.00000 1.65196 0.033218 -0.000000 0.016898 12.24713 -0.00000 8.93162 -0.021286 -0.000000 -0.081112 6.74011 -0.00000 0.37834 0.021286 -0.000000 0.081112 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6614946714 eV energy without entropy= -689.6614946714 energy(sigma->0) = -689.66149467 d Force =-0.2445979E-03[-0.150E-01, 0.145E-01] d Energy = 0.8866567E-03-0.113E-02 d Force =-0.5801719E+01[-0.578E+01,-0.582E+01] d Ewald =-0.2408817E+01-0.339E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1320843E-02 (-0.2111024E+00) number of electron 559.9999981 magnetization augmentation part 35.0984368 magnetization free energy = -0.677339632048E+03 energy without entropy= -0.677339632048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3425306E-02 (-0.4582330E-02) number of electron 559.9999981 magnetization augmentation part 35.0905231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.677343057354E+03 energy without entropy= -0.677343057354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3811038E-03 (-0.1228426E-03) number of electron 559.9999981 magnetization augmentation part 35.0905231 magnetization free energy = -0.677342676250E+03 energy without entropy= -0.677342676250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5675 2 -35.5675 3 -35.2168 4 -35.2168 5 -35.0768 6 -35.0768 7 -35.0768 8 -35.0768 9 -39.1148 10 -39.1878 11 -39.0667 12 -39.0667 13 -39.0815 14 -39.0815 15 -39.0815 16 -39.0815 17 -95.1440 18 -95.1440 19 -95.1440 20 -95.1440 21 -94.8761 22 -94.8761 23 -94.8761 24 -94.8761 25 -93.8982 26 -93.8982 27 -93.4273 28 -93.4273 29 -93.2383 30 -93.2383 31 -93.2383 32 -93.2383 33 -74.4242 34 -74.4242 35 -74.4242 36 -74.4242 37 -74.6603 38 -74.6603 39 -74.6603 40 -74.6603 41 -74.6328 42 -74.6328 43 -74.6328 44 -74.6328 45 -74.8170 46 -74.8170 47 -74.8170 48 -74.8170 49 -74.6549 50 -74.6549 51 -74.6549 52 -74.6549 53 -74.5184 54 -74.5184 55 -74.5184 56 -74.5184 57 -74.7055 58 -74.7055 59 -74.7055 60 -74.7055 61 -74.1927 62 -74.1927 63 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-.292E-10 -.249E-10 -.899E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46849 -0.00000 3.85662 -0.001451 0.000000 -0.005076 5.52142 -0.00000 5.45241 0.001451 0.000000 0.005076 2.87170 -0.00000 8.79768 0.013101 0.000000 0.024663 16.11821 -0.00000 0.51136 -0.013101 0.000000 -0.024663 23.05866 4.89477 7.73316 -0.005754 0.006545 -0.002636 15.88924 4.89477 1.27184 0.005754 0.006545 0.002636 5.91025 3.08598 1.42386 0.005754 -0.006545 0.002636 13.07966 3.08598 7.88518 -0.005754 -0.006545 -0.002636 9.49495 -0.00000 4.65452 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50546 3.99037 4.73053 -0.000000 0.000000 0.000000 14.48445 3.99037 4.57851 -0.000000 0.000000 0.000000 19.75272 3.98524 2.09678 -0.017729 0.027014 -0.058570 19.19518 3.98524 6.90821 0.017729 0.027014 0.058570 9.21619 3.99550 7.06023 0.017729 -0.027014 0.058570 9.77372 3.99550 2.24881 -0.017729 -0.027014 -0.058570 21.38435 5.23520 4.64865 0.057399 0.086890 0.085838 17.56355 5.23520 4.35634 -0.057399 0.086890 -0.085838 7.58455 2.74555 4.50836 -0.057399 -0.086890 -0.085838 11.40536 2.74555 4.80067 0.057399 -0.086890 0.085838 17.07058 2.73675 9.24255 -0.042200 0.130421 -0.004731 21.87732 2.73675 -0.23756 0.042200 0.130421 0.004731 11.89832 5.24399 -0.08554 0.042200 -0.130421 0.004731 7.09158 5.24399 9.39457 -0.042200 -0.130421 -0.004731 3.94606 -0.00000 2.47609 0.034165 0.000000 0.016000 15.04385 -0.00000 6.83295 -0.034165 0.000000 -0.016000 2.19776 -0.00000 5.66683 -0.008294 -0.000000 0.021634 16.79215 -0.00000 3.64221 0.008294 0.000000 -0.021634 23.51065 6.18619 0.94181 -0.013129 0.009456 -0.005541 15.43725 6.18619 8.06318 0.013129 0.009456 0.005541 5.45825 1.79455 8.21520 0.013129 -0.009456 0.005541 13.53166 1.79455 1.09384 -0.013129 -0.009456 -0.005541 20.46820 3.85321 8.49738 -0.044878 -0.072648 0.002920 18.47970 3.85321 0.50761 0.044878 -0.072648 -0.002920 8.50070 4.12754 0.65964 0.044878 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7.87001 0.044705 -0.014217 -0.037518 7.63048 5.03379 8.02203 0.044705 0.014217 -0.037518 11.35943 5.03379 1.28701 -0.044705 0.014217 0.037518 22.86947 5.32080 4.76858 0.060362 -0.058598 -0.055671 16.07843 5.32080 4.23641 -0.060362 -0.058598 0.055671 6.09943 2.65995 4.38844 -0.060362 0.058598 0.055671 12.89047 2.65995 4.92060 0.060362 0.058598 -0.055671 3.38752 2.66446 0.09341 0.060026 -0.049664 -0.024608 15.60239 2.66446 9.21563 -0.060026 -0.049664 0.024608 25.58138 5.31629 9.06361 -0.060026 0.049664 0.024608 13.36652 5.31629 -0.05861 0.060026 0.049664 -0.024608 0.85128 -0.00000 1.90315 -0.087309 0.000000 0.027531 18.13863 -0.00000 7.40588 0.087309 -0.000000 -0.027531 10.02743 -0.00000 6.60919 -0.056199 -0.000000 0.002899 8.96248 -0.00000 2.69985 0.056199 0.000000 -0.002899 3.63074 2.71203 6.09600 -0.004266 -0.077892 0.006184 15.35917 2.71203 3.21304 0.004266 -0.077892 -0.006184 25.33816 5.26872 3.06102 0.004266 0.077892 -0.006184 13.60974 5.26872 5.94397 -0.004266 0.077892 0.006184 20.49486 5.80681 1.43188 0.038663 0.017817 -0.023201 18.45304 5.80681 7.57311 -0.038663 0.017817 0.023201 8.47404 2.17393 7.72513 -0.038663 -0.017817 0.023201 10.51587 2.17393 1.58390 0.038663 -0.017817 -0.023201 19.76975 2.11988 6.16900 0.025865 0.004299 -0.023653 19.17815 2.11988 2.83600 -0.025865 0.004299 0.023653 9.19915 5.86087 2.98802 -0.025865 -0.004299 0.023653 9.79076 5.86087 6.32102 0.025865 -0.004299 -0.023653 3.60319 2.98313 3.17657 0.069066 0.013545 0.053448 15.38672 2.98313 6.13247 -0.069066 0.013545 -0.053448 25.36571 4.99762 5.98045 -0.069066 -0.013545 -0.053448 13.58219 4.99762 3.02455 0.069066 -0.013545 0.053448 12.26974 -0.00000 7.95008 0.021529 0.000000 0.024303 6.72017 -0.00000 1.35896 -0.021529 -0.000000 -0.024303 1.83230 -0.00000 1.98251 0.044417 -0.000000 0.024554 17.15760 -0.00000 7.32653 -0.044417 0.000000 -0.024554 0.52421 -0.00000 2.81851 -0.066099 -0.000000 -0.013971 18.46570 -0.00000 6.49052 0.066099 0.000000 0.013971 10.93128 -0.00000 7.03308 0.043052 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-0.00000 8.93158 -0.025050 0.000000 -0.041870 6.73934 -0.00000 0.37746 0.025050 -0.000000 0.041870 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6644656623 eV energy without entropy= -689.6644656623 energy(sigma->0) = -689.66446566 d Force = 0.3649102E-02[-0.683E-04, 0.737E-02] d Energy = 0.2970991E-02 0.678E-03 d Force = 0.2853650E+01[ 0.286E+01, 0.285E+01] d Ewald = 0.1180720E+01 0.167E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2061470E-02 (-0.4395858E-01) number of electron 559.9999982 magnetization augmentation part 35.0843561 magnetization free energy = -0.677345118824E+03 energy without entropy= -0.677345118824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.9025092E-03 (-0.1117927E-02) number of electron 559.9999982 magnetization augmentation part 35.0894785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 0.9643 free energy = -0.677346021333E+03 energy without entropy= -0.677346021333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.8857293E-04 (-0.2465298E-04) number of electron 559.9999982 magnetization augmentation part 35.0894785 magnetization free energy = -0.677345932760E+03 energy without entropy= -0.677345932760E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5648 2 -35.5648 3 -35.2104 4 -35.2104 5 -35.0746 6 -35.0746 7 -35.0746 8 -35.0746 9 -39.1145 10 -39.1805 11 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-38.9117 95 -38.2258 96 -38.2258 97 -38.2258 98 -38.2258 99 -38.5854 100 -38.5853 101 -38.5854 102 -38.5853 103 -38.3279 104 -38.3280 105 -38.3279 106 -38.3280 107 -38.5051 108 -38.5051 109 -38.5051 110 -38.5051 111 -39.0234 112 -39.0234 113 -39.0234 114 -39.0234 115 -38.7366 116 -38.7367 117 -38.7366 118 -38.7367 119 -38.6287 120 -38.6287 121 -38.6287 122 -38.6287 123 -38.4996 124 -38.4996 125 -38.4996 126 -38.4996 127 -38.5222 128 -38.5222 129 -38.6609 130 -38.6609 E-fermi : -0.2559 XC(G=0): -8.5289 alpha+bet : -7.7074 Fermi energy: -0.2558883314 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2805 2.00000 2 -28.2805 2.00000 3 -27.9421 2.00000 4 -27.9421 2.00000 5 -27.8027 2.00000 6 -27.8027 2.00000 7 -27.7958 2.00000 8 -27.7957 2.00000 9 -23.5677 2.00000 10 -23.5588 2.00000 11 -23.5072 2.00000 12 -23.5041 2.00000 13 -23.2837 2.00000 14 -23.2770 2.00000 15 -23.2199 2.00000 16 -23.2148 2.00000 17 -20.0737 2.00000 18 -20.0474 2.00000 19 -19.9950 2.00000 20 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3.09348 1.91791 5.84001 0.000643 0.021255 0.014460 15.89617 1.91791 3.46898 -0.000643 0.021255 -0.014460 25.87475 6.06279 3.31752 -0.000643 -0.021255 -0.014460 13.07207 6.06279 5.68855 0.000643 -0.021255 0.014460 21.35866 5.74972 0.95788 -0.007592 -0.001401 0.022739 17.58815 5.74972 8.04819 0.007592 -0.001401 -0.022739 7.60957 2.23098 8.19966 0.007592 0.001401 -0.022739 11.38008 2.23098 1.10934 -0.007592 0.001401 0.022739 20.72827 6.23544 2.29187 -0.042963 0.023615 -0.017863 18.21855 6.23544 6.71421 0.042963 0.023615 0.017863 8.23996 1.74526 6.86567 0.042963 -0.023615 0.017863 10.74969 1.74526 2.44333 -0.042963 -0.023615 -0.017863 20.46110 1.96439 5.49817 0.012881 0.014936 0.036032 18.48571 1.96439 3.50791 -0.012881 0.014936 -0.036032 8.50713 6.01632 3.65937 -0.012881 -0.014936 -0.036032 10.48252 6.01632 5.64963 0.012881 -0.014936 0.036032 20.05042 1.63510 6.98505 0.071590 0.022189 -0.013840 18.89640 1.63510 2.02102 -0.071590 0.022189 0.013840 8.91782 6.34560 2.17248 -0.071590 -0.022189 0.013840 10.07183 6.34560 7.13652 0.071590 -0.022189 -0.013840 3.71029 2.00565 3.07248 -0.014933 0.010707 0.003069 15.27935 2.00565 6.23652 0.014933 0.010707 -0.003069 25.25794 5.97506 6.08506 0.014933 -0.010707 -0.003069 13.68888 5.97506 2.92101 -0.014933 -0.010707 0.003069 22.71049 3.18507 2.41704 -0.002564 0.013441 -0.022268 16.23633 3.18507 6.58904 0.002564 0.013441 0.022268 6.25774 4.79563 6.74050 0.002564 -0.013441 0.022268 12.73191 4.79563 2.56850 -0.002564 -0.013441 -0.022268 13.21759 -0.00000 7.65782 -0.019396 -0.000000 -0.018586 5.77206 -0.00000 1.65118 0.019396 -0.000000 0.018586 12.24945 -0.00000 8.93076 -0.022063 -0.000000 -0.030005 6.74020 -0.00000 0.37824 0.022063 -0.000000 0.030005 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6694054519 eV energy without entropy= -689.6694054519 energy(sigma->0) = -689.66940545 d Force = 0.4978347E-02[ 0.425E-02, 0.570E-02] d Energy = 0.4939790E-02 0.386E-04 d Force =-0.1803166E+01[-0.181E+01,-0.180E+01] d Ewald =-0.6853052E+00-0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004940 1 .order -0.005079 -0.005783 -0.004376 (g-gl).g = 0.337E-01 g.g = 0.300E-01 gl.gl = 0.589E-01 g(Force) = 0.296E-01 g(Stress)= 0.442E-03 ortho = 0.227E-03 gamma = 0.57177 trial = 0.19187 opt step = 0.76750 (harmonic = 0.78863) maximal distance =0.01639421 next E = -689.676349 (d E = -0.01188) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4992033E-02 (-0.3816594E+00) number of electron 559.9999989 magnetization augmentation part 35.0842059 magnetization free energy = -0.677341029300E+03 energy without entropy= -0.677341029300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6973525E-02 (-0.8802528E-02) number of electron 559.9999989 magnetization augmentation part 35.0980067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 1.0804 free energy = -0.677348002825E+03 energy without entropy= -0.677348002825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.6497946E-03 (-0.2391970E-03) number of electron 559.9999989 magnetization augmentation part 35.0980067 magnetization free energy = -0.677347353030E+03 energy without entropy= -0.677347353030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5595 2 -35.5595 3 -35.2024 4 -35.2024 5 -35.0733 6 -35.0733 7 -35.0733 8 -35.0733 9 -39.1182 10 -39.1634 11 -39.0591 12 -39.0591 13 -39.0773 14 -39.0773 15 -39.0773 16 -39.0773 17 -95.1329 18 -95.1329 19 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-1.9348 2.00000 226 -1.9336 2.00000 227 -1.9173 2.00000 228 -1.8835 2.00000 229 -1.7149 2.00000 230 -1.7038 2.00000 231 -1.6836 2.00000 232 -1.6801 2.00000 233 -1.6411 2.00000 234 -1.6380 2.00000 235 -1.5283 2.00000 236 -1.5128 2.00000 237 -1.4352 2.00000 238 -1.4273 2.00000 239 -1.3914 2.00000 240 -1.3556 2.00000 241 -1.3317 2.00000 242 -1.3221 2.00000 243 -1.3206 2.00000 244 -1.3168 2.00000 245 -1.3044 2.00000 246 -1.2496 2.00000 247 -1.2361 2.00000 248 -1.2259 2.00000 249 -1.2121 2.00000 250 -1.1797 2.00000 251 -1.1600 2.00000 252 -1.1505 2.00000 253 -1.1208 2.00000 254 -1.1058 2.00000 255 -1.0943 2.00000 256 -1.0913 2.00000 257 -1.0731 2.00000 258 -1.0519 2.00000 259 -1.0507 2.00000 260 -1.0407 2.00000 261 -1.0155 2.00000 262 -1.0024 2.00000 263 -1.0012 2.00000 264 -0.9860 2.00000 265 -0.9847 2.00000 266 -0.9823 2.00000 267 -0.9219 2.00000 268 -0.9003 2.00000 269 -0.8885 2.00000 270 -0.8808 2.00000 271 -0.8398 2.00000 272 -0.8291 2.00000 273 -0.8211 2.00000 274 -0.8150 2.00000 275 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-689.6758307251 energy(sigma->0) = -689.67583073 d Force = 0.6114560E-02[-0.534E-03, 0.128E-01] d Energy = 0.6425273E-02-0.311E-03 d Force =-0.5434654E+01[-0.545E+01,-0.542E+01] d Ewald =-0.2081734E+01-0.335E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2683145E-02 (-0.4531428E-01) number of electron 559.9999992 magnetization augmentation part 35.0998026 magnetization free energy = -0.677350685970E+03 energy without entropy= -0.677350685970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6873048E-03 (-0.9184723E-03) number of electron 559.9999992 magnetization augmentation part 35.0998026 magnetization free energy = -0.677351373274E+03 energy without entropy= -0.677351373274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5591 2 -35.5591 3 -35.2016 4 -35.2016 5 -35.0769 6 -35.0769 7 -35.0769 8 -35.0769 9 -39.1207 10 -39.1573 11 -39.0571 12 -39.0570 13 -39.0756 14 -39.0756 15 -39.0756 16 -39.0756 17 -95.1292 18 -95.1292 19 -95.1292 20 -95.1292 21 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energy(sigma->0) = -689.68110850 d Force = 0.5108413E-02[ 0.477E-02, 0.544E-02] d Energy = 0.5277773E-02-0.169E-03 d Force = 0.6500050E+00[ 0.651E+00, 0.649E+00] d Ewald = 0.1285421E+01-0.635E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005278 1 .order -0.005188 -0.005520 -0.004856 (g-gl).g = 0.439E-01 g.g = 0.447E-01 gl.gl = 0.300E-01 g(Force) = 0.441E-01 g(Stress)= 0.532E-03 ortho =-0.883E-03 gamma = 1.46160 trial = 0.12725 opt step = 0.50898 (harmonic = 1.05811) maximal distance =0.01737268 next E = -689.698781 (d E = -0.02295) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1611142E-02 (-0.4156790E+00) number of electron 560.0000003 magnetization augmentation part 35.0948426 magnetization free energy = -0.677352297112E+03 energy without entropy= -0.677352297112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7021376E-02 (-0.8748981E-02) number of electron 560.0000003 magnetization augmentation part 35.1048725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9456 0.9456 free energy = -0.677359318488E+03 energy without entropy= -0.677359318488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6505789E-03 (-0.1758338E-03) number of electron 560.0000003 magnetization augmentation part 35.1048725 magnetization free energy = -0.677358667909E+03 energy without entropy= -0.677358667909E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5538 2 -35.5538 3 -35.1957 4 -35.1957 5 -35.0754 6 -35.0754 7 -35.0754 8 -35.0754 9 -39.1171 10 -39.1542 11 -39.0530 12 -39.0530 13 -39.0697 14 -39.0697 15 -39.0697 16 -39.0697 17 -95.1293 18 -95.1293 19 -95.1293 20 -95.1293 21 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15.28205 2.00792 6.23669 0.012258 0.042975 -0.010600 25.25858 5.97416 6.08915 0.012258 -0.042975 -0.010600 13.68386 5.97416 2.92418 -0.012258 -0.042975 0.010600 22.70771 3.19121 2.41831 0.082234 -0.009949 0.034438 16.23474 3.19121 6.59502 -0.082234 -0.009949 -0.034438 6.25820 4.79086 6.74257 -0.082234 0.009949 -0.034438 12.73118 4.79086 2.56585 0.082234 0.009949 0.034438 13.21208 -0.00000 7.65152 0.013188 -0.000000 -0.011573 5.77730 -0.00000 1.65690 -0.013188 -0.000000 0.011573 12.24244 -0.00000 8.92488 -0.003943 -0.000000 0.025190 6.74695 -0.00000 0.38354 0.003943 -0.000000 -0.025190 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6921401604 eV energy without entropy= -689.6921401604 energy(sigma->0) = -689.69214016 d Force = 0.1080852E-01[ 0.730E-02, 0.143E-01] d Energy = 0.1103166E-01-0.223E-03 d Force = 0.1959330E+01[ 0.197E+01, 0.195E+01] d Ewald = 0.3864896E+01-0.191E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3445423E-01 (-0.1651358E+01) number of electron 560.0000018 magnetization augmentation part 35.0884420 magnetization free energy = -0.677324864253E+03 energy without entropy= -0.677324864253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2792334E-01 (-0.3485984E-01) number of electron 560.0000018 magnetization augmentation part 35.1103519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 0.9332 free energy = -0.677352787597E+03 energy without entropy= -0.677352787597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2017237E-02 (-0.7707531E-03) number of electron 560.0000018 magnetization augmentation part 35.1096081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 1.0157 1.8224 free energy = -0.677350770360E+03 energy without entropy= -0.677350770360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4916088E-03 (-0.5706756E-03) number of electron 560.0000018 magnetization augmentation part 35.1096081 magnetization free energy = -0.677350278752E+03 energy without entropy= -0.677350278752E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5454 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2919052 Edisp (eV): -12.34080 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1131.26715 1131.26715 1131.26715 Ewald -5217.19313 -8263.28477 -7082.66893 -0.00000 0.00000 405.38069 Hartree 5997.82517 3980.60517 4427.82088 -0.00005 -0.00007 286.34356 E(xc) -2508.96867 -2513.83052 -2509.66076 0.00017 0.00003 1.16494 Local -9042.55819 -4204.42131 -5595.37501 0.00209 0.00008 -675.21467 n-local -683.47737 -694.21915 -682.77182 0.00278 -0.00235 -2.51921 augment 157.11437 171.21362 155.12302 -0.00094 0.00000 -0.25119 Kinetic 10179.49007 10409.35295 10171.21915 0.06607 -0.00052 -14.60757 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99358 -14.95217 -13.74800 -0.00000 0.00000 0.46854 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0.055006 20.10468 1.66122 7.00247 0.039490 0.013950 -0.026051 18.83608 1.66122 2.01687 -0.039490 0.013950 0.026051 8.86078 6.32309 2.16106 -0.039490 -0.013950 0.026051 10.12938 6.32309 7.14666 0.039490 -0.013950 -0.026051 3.70475 2.01146 3.07125 -0.004910 -0.020812 0.003383 15.28541 2.01146 6.23648 0.004910 -0.020812 -0.003383 25.26071 5.97285 6.09229 0.004910 0.020812 -0.003383 13.68005 5.97285 2.92706 -0.004910 0.020812 0.003383 22.70791 3.19672 2.41988 0.076349 -0.014130 0.040198 16.23285 3.19672 6.59947 -0.076349 -0.014130 -0.040198 6.25755 4.78759 6.74366 -0.076349 0.014130 -0.040198 12.73261 4.78759 2.56407 0.076349 0.014130 0.040198 13.20825 -0.00000 7.64571 0.020113 0.000000 0.003403 5.78192 -0.00000 1.66202 -0.020113 0.000000 -0.003403 12.23694 -0.00000 8.91976 0.011264 0.000000 0.059556 6.75323 -0.00000 0.38797 -0.011264 0.000000 -0.059556 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6910745224 eV energy without entropy= -689.6910745224 energy(sigma->0) = -689.69107452 d Force =-0.4325689E-02[-0.232E-01, 0.146E-01] d Energy =-0.1065638E-02-0.326E-02 d Force = 0.3963443E+01[ 0.400E+01, 0.393E+01] d Ewald = 0.7769998E+01-0.381E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1210247E-02 (-0.5996580E+00) number of electron 560.0000011 magnetization augmentation part 35.1166281 magnetization free energy = -0.677349560113E+03 energy without entropy= -0.677349560113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1060139E-01 (-0.1285679E-01) number of electron 560.0000011 magnetization augmentation part 35.1047551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 0.8858 free energy = -0.677360161506E+03 energy without entropy= -0.677360161506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.9303166E-03 (-0.2467991E-03) number of electron 560.0000011 magnetization augmentation part 35.1047551 magnetization free energy = -0.677359231189E+03 energy without entropy= -0.677359231189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5512 2 -35.5512 3 -35.1915 4 -35.1915 5 -35.0812 6 -35.0812 7 -35.0812 8 -35.0812 9 -39.1141 10 -39.1594 11 -39.0542 12 -39.0541 13 -39.0621 14 -39.0621 15 -39.0621 16 -39.0621 17 -95.1343 18 -95.1343 19 -95.1343 20 -95.1343 21 -94.8887 22 -94.8887 23 -94.8887 24 -94.8887 25 -93.9001 26 -93.9001 27 -93.3957 28 -93.3957 29 -93.2257 30 -93.2257 31 -93.2257 32 -93.2257 33 -74.4462 34 -74.4462 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2.41894 0.079847 -0.009956 0.036248 16.23398 3.19341 6.59680 -0.079847 -0.009956 -0.036248 6.25794 4.78956 6.74300 -0.079847 0.009956 -0.036248 12.73175 4.78956 2.56514 0.079847 0.009956 0.036248 13.21055 -0.00000 7.64920 0.014444 0.000000 -0.005741 5.77914 -0.00000 1.65894 -0.014444 0.000000 0.005741 12.24024 -0.00000 8.92284 -0.000583 0.000000 0.041267 6.74945 -0.00000 0.38530 0.000583 0.000000 -0.041267 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6956521197 eV energy without entropy= -689.6956521197 energy(sigma->0) = -689.69565212 d Force = 0.6176735E-02[-0.162E-02, 0.140E-01] d Energy = 0.4577597E-02 0.160E-02 d Force =-0.2402858E+01[-0.239E+01,-0.242E+01] d Ewald =-0.4681502E+01 0.228E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4976930E-02 (-0.9762278E-01) number of electron 560.0000013 magnetization augmentation part 35.1047669 magnetization free energy = -0.677365138436E+03 energy without entropy= -0.677365138436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2232812E-02 (-0.2638240E-02) number of electron 560.0000013 magnetization augmentation part 35.0999537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0297 1.0297 free energy = -0.677367371248E+03 energy without entropy= -0.677367371248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2319676E-03 (-0.5861247E-04) number of electron 560.0000013 magnetization augmentation part 35.0999537 magnetization free energy = -0.677367139280E+03 energy without entropy= -0.677367139280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5507 2 -35.5507 3 -35.1947 4 -35.1947 5 -35.0809 6 -35.0809 7 -35.0809 8 -35.0809 9 -39.1156 10 -39.1700 11 -39.0534 12 -39.0534 13 -39.0618 14 -39.0618 15 -39.0618 16 -39.0618 17 -95.1351 18 -95.1351 19 -95.1351 20 -95.1351 21 -94.8860 22 -94.8860 23 -94.8860 24 -94.8860 25 -93.8966 26 -93.8966 27 -93.3910 28 -93.3910 29 -93.2335 30 -93.2335 31 -93.2335 32 -93.2335 33 -74.4405 34 -74.4405 35 -74.4405 36 -74.4405 37 -74.6222 38 -74.6222 39 -74.6222 40 -74.6222 41 -74.6251 42 -74.6251 43 -74.6251 44 -74.6251 45 -74.8145 46 -74.8145 47 -74.8145 48 -74.8145 49 -74.6387 50 -74.6387 51 -74.6387 52 -74.6387 53 -74.5298 54 -74.5298 55 -74.5298 56 -74.5298 57 -74.7175 58 -74.7175 59 -74.7175 60 -74.7175 61 -74.2141 62 -74.2141 63 -74.2141 64 -74.2141 65 -75.1592 66 -75.1592 67 -74.8213 68 -74.8213 69 -75.1071 70 -75.1071 71 -75.1071 72 -75.1071 73 -74.8855 74 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----------------------------------------------------------------------------------- 13.46317 -0.00000 3.86195 0.007084 -0.000000 -0.014343 5.52697 -0.00000 5.44786 -0.007084 -0.000000 0.014343 2.88062 -0.00000 8.79843 0.010557 -0.000000 0.027628 16.10952 -0.00000 0.51137 -0.010557 -0.000000 -0.027628 23.05490 4.89569 7.73297 -0.010149 0.015437 -0.003452 15.88700 4.89569 1.28598 0.010149 0.015437 0.003452 5.91112 3.08882 1.43141 0.010149 -0.015437 0.003452 13.07902 3.08882 7.87839 -0.010149 -0.015437 -0.003452 9.49507 -0.00000 4.65490 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50713 3.99226 4.72762 -0.000000 -0.000000 0.000000 14.48301 3.99226 4.58219 -0.000000 -0.000000 0.000000 19.75059 3.99256 2.09966 -0.001102 0.004168 -0.013359 19.19132 3.99256 6.91929 0.001102 0.004168 0.013359 9.21544 3.99195 7.06472 0.001102 -0.004168 0.013359 9.77470 3.99195 2.24509 -0.001102 -0.004168 -0.013359 21.38123 5.24351 4.65451 -0.033486 -0.018707 -0.002795 17.56067 5.24351 4.36444 0.033486 -0.018707 0.002795 7.58479 2.74100 4.50987 0.033486 0.018707 0.002795 11.40535 2.74100 4.79994 -0.033486 0.018707 -0.002795 17.06483 2.74366 9.24275 0.015024 -0.013236 0.008002 21.87708 2.74366 -0.22380 -0.015024 -0.013236 -0.008002 11.90120 5.24085 -0.07838 -0.015024 0.013236 -0.008002 7.08895 5.24085 9.38818 0.015024 0.013236 0.008002 3.95827 -0.00000 2.48770 0.003886 -0.000000 0.017093 15.03187 -0.00000 6.82210 -0.003886 -0.000000 -0.017093 2.19693 -0.00000 5.67642 0.007992 -0.000000 0.014423 16.79321 -0.00000 3.63338 -0.007992 -0.000000 -0.014423 23.50188 6.19536 0.95473 -0.018638 -0.009097 -0.010650 15.44003 6.19536 8.06422 0.018638 -0.009097 0.010650 5.46415 1.78915 8.20965 0.018638 0.009097 0.010650 13.52599 1.78915 1.10016 -0.018638 0.009097 -0.010650 20.46553 3.85618 8.49972 0.024391 -0.000627 0.062235 18.47638 3.85618 0.51923 -0.024391 -0.000627 -0.062235 8.50049 4.12833 0.66466 -0.024391 0.000627 -0.062235 10.48965 4.12833 8.64514 0.024391 0.000627 0.062235 20.98816 4.14396 3.74895 0.001945 -0.052351 -0.051666 17.95374 4.14396 5.27000 -0.001945 -0.052351 0.051666 7.97786 3.84055 5.41542 -0.001945 0.052351 0.051666 11.01228 3.84055 3.89438 0.001945 0.052351 -0.051666 20.78522 5.03872 5.98840 0.030462 0.051990 0.030160 18.15669 5.03872 3.03055 -0.030462 0.051990 -0.030160 8.18081 2.94579 3.17598 -0.030462 -0.051990 -0.030160 10.80934 2.94579 6.13382 0.030462 -0.051990 0.030160 20.93618 6.55881 4.07043 0.005305 0.007151 0.008086 18.00572 6.55881 4.94852 -0.005305 0.007151 -0.008086 8.02984 1.42571 5.09394 -0.005305 -0.007151 -0.008086 10.96030 1.42571 4.21586 0.005305 -0.007151 0.008086 20.38330 1.44768 8.79668 0.015437 -0.018093 -0.001848 18.55861 1.44768 0.22227 -0.015437 -0.018093 0.001848 8.58273 6.53683 0.36770 -0.015437 0.018093 0.001848 10.40741 6.53683 8.94210 0.015437 0.018093 -0.001848 21.33826 2.94713 1.15117 0.030108 0.018036 -0.032435 17.60365 2.94713 7.86778 -0.030108 0.018036 0.032435 7.62777 5.03738 8.01320 -0.030108 -0.018036 0.032435 11.36238 5.03738 1.29660 0.030108 -0.018036 -0.032435 22.86766 5.31917 4.77049 -0.029287 0.023683 0.009871 16.07424 5.31917 4.24846 0.029287 0.023683 -0.009871 6.09836 2.66534 4.39388 0.029287 -0.023683 -0.009871 12.89178 2.66534 4.91592 -0.029287 -0.023683 0.009871 3.39479 2.66699 0.08577 -0.029935 0.014778 0.019317 15.59535 2.66699 9.22404 0.029935 0.014778 -0.019317 25.57123 5.31752 9.07861 0.029935 -0.014778 -0.019317 13.37068 5.31752 -0.05966 -0.029935 -0.014778 0.019317 0.85012 -0.00000 1.89426 -0.064488 -0.000000 0.011789 18.14002 -0.00000 7.41554 0.064488 -0.000000 -0.011789 10.01953 -0.00000 6.61925 -0.029527 -0.000000 0.002956 8.97061 -0.00000 2.69055 0.029527 -0.000000 -0.002956 3.63755 2.71091 6.08991 -0.037499 0.007072 -0.035534 15.35259 2.71091 3.21989 0.037499 0.007072 0.035534 25.32847 5.27360 3.07446 0.037499 -0.007072 0.035534 13.61344 5.27360 5.94449 -0.037499 -0.007072 -0.035534 20.48710 5.81377 1.42726 0.015153 -0.007009 -0.000425 18.45480 5.81377 7.59169 -0.015153 -0.007009 0.000425 8.47892 2.17075 7.73712 -0.015153 0.007009 0.000425 10.51122 2.17075 1.57269 0.015153 0.007009 -0.000425 19.78644 2.13266 6.18920 -0.006493 -0.011850 -0.005218 19.15547 2.13266 2.82975 0.006493 -0.011850 0.005218 9.17959 5.85185 2.97517 0.006493 0.011850 0.005218 9.81056 5.85185 6.33463 -0.006493 0.011850 -0.005218 3.60393 2.98914 3.17403 0.016338 0.002437 0.009686 15.38621 2.98914 6.13577 -0.016338 0.002437 -0.009686 25.36209 4.99537 5.99034 -0.016338 -0.002437 -0.009686 13.57982 4.99537 3.02861 0.016338 -0.002437 0.009686 12.26267 -0.00000 7.94301 -0.015363 -0.000000 -0.002145 6.72747 -0.00000 1.36679 0.015363 -0.000000 0.002145 1.82826 -0.00000 2.00972 -0.022776 -0.000000 0.022611 17.16189 -0.00000 7.30008 0.022776 -0.000000 -0.022611 0.47855 -0.00000 2.79182 -0.021768 -0.000000 0.020405 18.51160 -0.00000 6.51799 0.021768 -0.000000 -0.020405 10.92937 -0.00000 7.03411 0.001214 -0.000000 -0.009262 8.06077 -0.00000 2.27569 -0.001214 -0.000000 0.009262 9.41544 -0.00000 7.38063 -0.007713 -0.000000 -0.026096 9.57470 -0.00000 1.92918 0.007713 -0.000000 0.026096 4.24129 2.40302 6.83262 0.018794 -0.017290 0.019084 14.74886 2.40302 2.47718 -0.018794 -0.017290 -0.019084 24.72474 5.58149 2.33176 -0.018794 0.017290 -0.019084 14.21717 5.58149 6.68719 0.018794 0.017290 0.019084 3.09357 1.92226 5.83471 0.005166 0.001040 0.025702 15.89657 1.92226 3.47510 -0.005166 0.001040 -0.025702 25.87245 6.06226 3.32967 -0.005166 -0.001040 -0.025702 13.06945 6.06226 5.68928 0.005166 -0.001040 0.025702 21.36148 5.75493 0.97186 0.003602 0.006950 0.001879 17.58043 5.75493 8.04709 -0.003602 0.006950 -0.001879 7.60455 2.22958 8.19251 -0.003602 -0.006950 -0.001879 11.38560 2.22958 1.11729 0.003602 -0.006950 0.001879 20.70584 6.24363 2.29041 -0.031761 0.031148 -0.009820 18.23607 6.24363 6.72854 0.031761 0.031148 0.009820 8.26019 1.74088 6.87396 0.031761 -0.031148 0.009820 10.72996 1.74088 2.43584 -0.031761 -0.031148 -0.009820 20.45671 1.98092 5.49707 0.034826 0.014384 0.027491 18.48520 1.98092 3.52188 -0.034826 0.014384 -0.027491 8.50932 6.00359 3.66730 -0.034826 -0.014384 -0.027491 10.48083 6.00359 5.64250 0.034826 -0.014384 0.027491 20.09566 1.65696 7.00065 0.038479 0.023388 -0.039273 18.84625 1.65696 2.01830 -0.038479 0.023388 0.039273 8.87036 6.32755 2.16372 -0.038479 -0.023388 0.039273 10.11978 6.32755 7.14608 0.038479 -0.023388 -0.039273 3.70569 2.01061 3.07211 -0.009531 0.000768 0.004668 15.28446 2.01061 6.23769 0.009531 0.000768 -0.004668 25.26034 5.97390 6.09227 0.009531 -0.000768 -0.004668 13.68157 5.97390 2.92668 -0.009531 -0.000768 0.004668 22.70912 3.19490 2.42035 0.011550 0.002144 -0.000055 16.23279 3.19490 6.59860 -0.011550 0.002144 0.000055 6.25691 4.78962 6.74403 -0.011550 -0.002144 0.000055 12.73324 4.78962 2.56578 0.011550 -0.002144 -0.000055 13.21011 -0.00000 7.64934 0.001318 -0.000000 -0.001848 5.78003 -0.00000 1.66046 -0.001318 -0.000000 0.001848 12.23925 -0.00000 8.92395 0.003001 -0.000000 -0.022578 6.75089 -0.00000 0.38586 -0.003001 -0.000000 0.022578 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7007702541 eV energy without entropy= -689.7007702541 energy(sigma->0) = -689.70077025 d Force = 0.5227295E-02[ 0.259E-02, 0.787E-02] d Energy = 0.5118134E-02 0.109E-03 d Force = 0.3128664E+01[ 0.312E+01, 0.314E+01] d Ewald = 0.1541162E+01 0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005118 1 .order -0.005592 -0.008174 -0.003009 (g-gl).g = 0.278E-01 g.g = 0.294E-01 gl.gl = 0.447E-01 g(Force) = 0.275E-01 g(Stress)= 0.191E-02 ortho = 0.233E-02 gamma = 0.62300 trial = 0.26456 opt step = 0.41871 (harmonic = 0.41871) maximal distance =0.01000368 next E = -689.702121 (d E = -0.00647) -------------------------------------------------------------------------------------------------------- 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 2.031 6.011 0.210 8.252 2 2.031 6.011 0.210 8.252 3 2.052 6.051 0.262 8.365 4 2.052 6.051 0.262 8.365 5 2.037 6.033 0.242 8.312 6 2.037 6.033 0.242 8.312 7 2.037 6.033 0.242 8.312 8 2.037 6.033 0.242 8.312 9 0.255 0.395 0.266 0.916 10 0.251 0.388 0.261 0.901 11 0.263 0.406 0.268 0.937 12 0.263 0.406 0.268 0.937 13 0.254 0.385 0.254 0.893 14 0.254 0.385 0.254 0.893 15 0.254 0.385 0.254 0.893 16 0.254 0.385 0.254 0.893 17 1.048 1.903 0.826 3.777 18 1.048 1.903 0.825 3.777 19 1.048 1.903 0.826 3.777 20 1.048 1.903 0.825 3.777 21 1.049 1.900 0.818 3.767 22 1.049 1.900 0.818 3.767 23 1.049 1.900 0.818 3.767 24 1.049 1.900 0.818 3.767 25 1.318 2.857 0.004 4.179 26 1.318 2.857 0.004 4.179 27 1.318 2.845 0.002 4.165 28 1.318 2.845 0.002 4.165 29 1.317 2.858 0.003 4.178 30 1.317 2.858 0.003 4.178 31 1.317 2.858 0.003 4.178 32 1.317 2.858 0.003 4.178 33 1.261 2.929 0.015 4.205 34 1.261 2.929 0.015 4.205 35 1.261 2.929 0.015 4.205 36 1.261 2.929 0.015 4.205 37 1.263 2.927 0.016 4.206 38 1.263 2.927 0.016 4.206 39 1.263 2.927 0.016 4.206 40 1.263 2.927 0.016 4.206 41 1.262 2.925 0.016 4.203 42 1.262 2.925 0.016 4.203 43 1.262 2.925 0.016 4.203 44 1.262 2.925 0.016 4.203 45 1.258 2.924 0.014 4.196 46 1.258 2.924 0.014 4.196 47 1.258 2.924 0.014 4.196 48 1.258 2.924 0.014 4.196 49 1.256 2.923 0.013 4.193 50 1.256 2.923 0.013 4.193 51 1.256 2.923 0.013 4.193 52 1.256 2.923 0.013 4.193 53 1.260 2.920 0.015 4.195 54 1.260 2.920 0.015 4.195 55 1.260 2.920 0.015 4.195 56 1.260 2.920 0.015 4.195 57 1.259 2.925 0.015 4.199 58 1.259 2.925 0.015 4.199 59 1.259 2.925 0.015 4.199 60 1.259 2.925 0.015 4.199 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 1.232 2.993 0.012 4.237 66 1.232 2.993 0.012 4.237 67 1.231 3.000 0.012 4.242 68 1.231 3.000 0.012 4.242 69 1.238 2.977 0.011 4.226 70 1.238 2.977 0.011 4.226 71 1.238 2.977 0.011 4.226 72 1.238 2.977 0.011 4.226 73 1.242 2.969 0.013 4.224 74 1.242 2.969 0.013 4.224 75 1.242 2.969 0.013 4.224 76 1.242 2.969 0.013 4.224 77 1.238 2.976 0.013 4.227 78 1.238 2.976 0.013 4.227 79 1.238 2.976 0.013 4.227 80 1.238 2.976 0.013 4.227 81 1.233 2.991 0.012 4.235 82 1.233 2.991 0.012 4.235 83 1.233 2.991 0.012 4.235 84 1.233 2.991 0.012 4.235 85 1.239 2.966 0.012 4.217 86 1.239 2.966 0.012 4.217 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 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 0.148 92 0.142 0.006 0.000 0.148 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 0.150 96 0.143 0.006 0.000 0.150 97 0.143 0.006 0.000 0.150 98 0.143 0.006 0.000 0.150 99 0.147 0.006 0.000 0.154 100 0.147 0.006 0.000 0.154 101 0.147 0.006 0.000 0.154 102 0.147 0.006 0.000 0.154 103 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 0.154 116 0.148 0.006 0.000 0.154 117 0.148 0.006 0.000 0.154 118 0.148 0.006 0.000 0.154 119 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 0.150 0.006 0.000 0.157 130 0.150 0.006 0.000 0.157 -------------------------------------------------- tot 111.41 248.76 11.36 371.52 total amount of memory used by VASP MPI-rank0 576880. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 409264. kBytes fftplans : 10370. kBytes grid : 50938. kBytes one-center: 1054. kBytes wavefun : 75254. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 246515.469 User time (sec): 246453.826 System time (sec): 61.637 Elapsed time (sec): 247120.774 Maximum memory used (kb): 637340. Average memory used (kb): N/A Minor page faults: 3959068 Major page faults: 0 Voluntary context switches: 21263