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 2023.02.20 18:49:33 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_650_D2_0.02_e5_accurate PREC = Accurate ENCUT = 650 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0008 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0129 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0003 (will be added to EATOM!!) POSCAR: kainite_222_650_D2_0.02_e5_accurate 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 0.695 0.000 0.421- 48 2.90 45 2.90 60 2.93 57 2.93 29 3.27 32 3.27 28 3.30 26 3.35 20 3.55 17 3.55 9 4.03 4 4.26 2 0.305 0.000 0.579- 46 2.90 47 2.90 58 2.93 59 2.93 31 3.27 30 3.27 27 3.30 25 3.35 18 3.55 19 3.55 9 4.03 3 4.26 3 0.190 0.000 0.929- 52 2.85 49 2.85 61 2.85 64 2.85 27 3.18 30 3.19 31 3.19 25 3.25 22 3.45 23 3.45 10 3.92 2 4.26 6 4.29 7 4.29 4 0.810 0.000 0.071- 50 2.85 51 2.85 63 2.85 62 2.85 28 3.18 32 3.19 29 3.19 26 3.25 24 3.45 21 3.45 10 3.92 1 4.26 8 4.29 5 4.29 5 0.887 0.616 0.841- 41 2.85 61 2.86 83 2.88 63 2.88 33 2.88 69 2.96 57 3.01 29 3.13 85 3.18 22 3.45 17 3.52 11 3.68 7 4.01 14 4.02 4 4.29 6 0.497 0.616 0.159- 42 2.85 62 2.86 84 2.88 64 2.88 34 2.88 70 2.96 58 3.01 30 3.13 86 3.18 21 3.45 18 3.52 12 3.68 8 4.01 13 4.02 3 4.29 7 0.113 0.384 0.159- 43 2.85 63 2.86 81 2.88 61 2.88 35 2.88 71 2.96 59 3.01 31 3.13 86 3.18 24 3.45 19 3.52 11 3.68 5 4.01 16 4.02 3 4.29 8 0.503 0.384 0.841- 44 2.85 64 2.86 82 2.88 62 2.88 36 2.88 72 2.96 60 3.01 32 3.13 85 3.18 23 3.45 20 3.52 12 3.68 6 4.01 15 4.02 4 4.29 9 0.500 0.000 0.500- 67 2.03 68 2.03 45 2.09 47 2.09 46 2.09 48 2.09 1 4.03 2 4.03 10 0.000 0.000 0.000- 65 2.08 66 2.08 49 2.08 51 2.08 50 2.08 52 2.08 3 3.92 4 3.92 11 0.000 0.500 0.500- 81 2.05 83 2.05 69 2.07 71 2.07 57 2.10 59 2.10 5 3.68 7 3.68 12 0.500 0.500 0.500- 82 2.05 84 2.05 70 2.07 72 2.07 58 2.10 60 2.10 6 3.68 8 3.68 13 0.751 0.501 0.247- 34 2.04 73 2.07 37 2.08 78 2.08 53 2.11 42 2.12 6 4.02 14 0.748 0.501 0.753- 33 2.04 74 2.07 38 2.08 77 2.08 54 2.11 41 2.12 5 4.02 15 0.249 0.499 0.753- 36 2.04 75 2.07 39 2.08 80 2.08 55 2.11 44 2.12 8 4.02 16 0.252 0.499 0.247- 35 2.04 76 2.07 40 2.08 79 2.08 56 2.11 43 2.12 7 4.02 17 0.767 0.658 0.517- 41 1.48 37 1.48 57 1.49 45 1.51 5 3.52 1 3.55 18 0.575 0.658 0.483- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.52 2 3.55 19 0.233 0.342 0.483- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.52 2 3.55 20 0.425 0.342 0.517- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.52 1 3.55 21 0.731 0.343 0.988- 62 1.47 34 1.49 54 1.49 50 1.51 6 3.45 4 3.45 22 0.926 0.343 0.012- 61 1.47 33 1.49 53 1.49 49 1.51 5 3.45 3 3.45 23 0.269 0.657 0.012- 64 1.47 36 1.49 56 1.49 52 1.51 8 3.45 3 3.45 24 0.074 0.657 0.988- 63 1.47 35 1.49 55 1.49 51 1.51 7 3.45 4 3.45 25 0.210 0.000 0.270- 3 3.25 2 3.35 26 0.790 0.000 0.730- 4 3.25 1 3.35 27 0.141 0.000 0.604- 3 3.18 2 3.30 28 0.859 0.000 0.396- 4 3.18 1 3.30 29 0.796 0.776 0.135- 5 3.13 4 3.19 1 3.27 30 0.428 0.776 0.865- 6 3.13 3 3.19 2 3.27 31 0.204 0.224 0.865- 7 3.13 3 3.19 2 3.27 32 0.572 0.224 0.135- 8 3.13 4 3.19 1 3.27 33 0.829 0.482 0.920- 22 1.49 14 2.04 5 2.88 34 0.689 0.482 0.080- 21 1.49 13 2.04 6 2.88 35 0.171 0.518 0.080- 24 1.49 16 2.04 7 2.88 36 0.311 0.518 0.920- 23 1.49 15 2.04 8 2.88 37 0.812 0.519 0.424- 17 1.48 13 2.08 38 0.669 0.519 0.576- 18 1.48 14 2.08 39 0.188 0.481 0.576- 19 1.48 15 2.08 40 0.331 0.481 0.424- 20 1.48 16 2.08 41 0.756 0.635 0.657- 17 1.48 14 2.12 5 2.85 42 0.609 0.635 0.343- 18 1.48 13 2.12 6 2.85 43 0.244 0.365 0.343- 19 1.48 16 2.12 7 2.85 44 0.391 0.365 0.657- 20 1.48 15 2.12 8 2.85 45 0.660 0.821 0.455- 17 1.51 9 2.09 1 2.90 46 0.518 0.821 0.545- 18 1.51 9 2.09 2 2.90 47 0.340 0.179 0.545- 19 1.51 9 2.09 2 2.90 48 0.482 0.179 0.455- 20 1.51 9 2.09 1 2.90 49 0.978 0.181 0.951- 22 1.51 10 2.08 3 2.85 50 0.841 0.181 0.049- 21 1.51 10 2.08 4 2.85 51 0.022 0.819 0.049- 24 1.51 10 2.08 4 2.85 52 0.159 0.819 0.951- 23 1.51 10 2.08 3 2.85 53 0.893 0.368 0.155- 22 1.49 13 2.11 54 0.738 0.368 0.845- 21 1.49 14 2.11 55 0.107 0.632 0.845- 24 1.49 15 2.11 56 0.262 0.632 0.155- 23 1.49 16 2.11 57 0.838 0.667 0.530- 17 1.49 11 2.10 1 2.93 5 3.01 58 0.495 0.667 0.470- 18 1.49 12 2.10 2 2.93 6 3.01 59 0.162 0.333 0.470- 19 1.49 11 2.10 2 2.93 7 3.01 60 0.505 0.333 0.530- 20 1.49 12 2.10 1 2.93 8 3.01 61 0.004 0.336 0.015- 22 1.47 3 2.85 5 2.86 7 2.88 62 0.660 0.336 0.985- 21 1.47 4 2.85 6 2.86 8 2.88 63 0.996 0.664 0.985- 24 1.47 4 2.85 7 2.86 5 2.88 64 0.340 0.664 0.015- 23 1.47 3 2.85 8 2.86 6 2.88 65 0.047 0.000 0.203- 89 0.97 87 0.98 10 2.08 66 0.953 0.000 0.797- 90 0.97 88 0.98 10 2.08 67 0.536 0.000 0.706- 93 0.97 91 1.00 9 2.03 68 0.464 0.000 0.294- 94 0.97 92 1.00 9 2.03 69 0.042 0.341 0.643- 99 0.99 95 1.01 11 2.07 5 2.96 70 0.617 0.341 0.357- 100 0.99 96 1.01 12 2.07 6 2.96 71 0.958 0.659 0.357- 101 0.99 97 1.01 11 2.07 7 2.96 72 0.383 0.659 0.643- 102 0.99 98 1.01 12 2.07 8 2.96 73 0.671 0.728 0.178- 107 0.99 103 0.99 13 2.07 74 0.601 0.728 0.822- 108 0.99 104 0.99 14 2.07 75 0.329 0.272 0.822- 109 0.99 105 0.99 15 2.07 76 0.399 0.272 0.178- 110 0.99 106 0.99 16 2.07 77 0.891 0.273 0.673- 111 0.98 115 0.99 14 2.08 78 0.836 0.273 0.327- 112 0.98 116 0.99 13 2.08 79 0.109 0.727 0.327- 113 0.98 117 0.99 16 2.08 80 0.164 0.727 0.673- 114 0.98 118 0.99 15 2.08 81 0.010 0.375 0.337- 123 0.99 119 0.99 11 2.05 7 2.88 82 0.615 0.375 0.663- 124 0.99 120 0.99 12 2.05 8 2.88 83 0.990 0.625 0.663- 125 0.99 121 0.99 11 2.05 5 2.88 84 0.385 0.625 0.337- 126 0.99 122 0.99 12 2.05 6 2.88 85 0.656 0.000 0.844- 129 0.98 127 0.99 5 3.18 8 3.18 86 0.344 0.000 0.156- 130 0.98 128 0.99 7 3.18 6 3.18 87 0.097 0.000 0.222- 65 0.98 88 0.903 0.000 0.778- 66 0.98 89 0.030 0.000 0.295- 65 0.97 90 0.970 0.000 0.705- 66 0.97 91 0.584 0.000 0.749- 67 1.00 92 0.416 0.000 0.251- 68 1.00 93 0.509 0.000 0.785- 67 0.97 94 0.491 0.000 0.215- 68 0.97 95 0.095 0.304 0.721- 69 1.01 96 0.601 0.304 0.279- 70 1.01 97 0.905 0.696 0.279- 71 1.01 98 0.399 0.696 0.721- 72 1.01 99 0.065 0.240 0.617- 69 0.99 100 0.695 0.240 0.383- 70 0.99 101 0.935 0.760 0.383- 71 0.99 102 0.305 0.760 0.617- 72 0.99 103 0.716 0.723 0.134- 73 0.99 104 0.561 0.723 0.866- 74 0.99 105 0.284 0.277 0.866- 75 0.99 106 0.439 0.277 0.134- 76 0.99 107 0.657 0.783 0.269- 73 0.99 108 0.560 0.783 0.731- 74 0.99 109 0.343 0.217 0.731- 75 0.99 110 0.440 0.217 0.269- 76 0.99 111 0.925 0.266 0.600- 77 0.98 112 0.809 0.266 0.400- 78 0.98 113 0.075 0.734 0.400- 79 0.98 114 0.191 0.734 0.600- 80 0.98 115 0.944 0.211 0.755- 77 0.99 116 0.845 0.211 0.245- 78 0.99 117 0.056 0.789 0.245- 79 0.99 118 0.155 0.789 0.755- 80 0.99 119 0.075 0.252 0.328- 81 0.99 120 0.673 0.252 0.672- 82 0.99 121 0.925 0.748 0.672- 83 0.99 122 0.327 0.748 0.328- 84 0.99 123 0.952 0.402 0.287- 81 0.99 124 0.646 0.402 0.713- 82 0.99 125 0.048 0.598 0.713- 83 0.99 126 0.354 0.598 0.287- 84 0.99 127 0.702 0.000 0.814- 85 0.99 128 0.298 0.000 0.186- 86 0.99 129 0.659 0.000 0.947- 85 0.98 130 0.341 0.000 0.053- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.8850188098 B/A-ratio = 0.8057837538 C/A-ratio = 0.4830479081 COS(beta) = -0.1055924172 Lattice vectors: A1 = ( 9.9419890200, -8.0115125500, -0.1017226300) A2 = ( 9.9419890300, 8.0115125500, -0.1017226300) A3 = ( -0.9164816800, 0.0000000000, 9.5615946400) 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 : 1521.6753 direct lattice vectors reciprocal lattice vectors 19.883978050 0.000000000 -0.203445260 0.050341117 -0.062410187 0.004825211 9.941989030 8.011512550 -0.101722630 0.000000000 0.124820375 0.000000000 -0.916481680 0.000000000 9.561594640 0.001071125 -0.000000000 0.104687733 length of vectors 19.885018810 12.768626657 9.605416739 0.080327718 0.124820375 0.104693212 position of ions in fractional coordinates (direct lattice) 0.695046420 0.000000000 0.420619600 0.304953580 0.000000000 0.579380400 0.190368530 0.000000000 0.929345070 0.809631470 0.000000000 0.070654930 0.887144510 0.616016660 0.841393660 0.496838830 0.616016660 0.158606340 0.112855490 0.383983340 0.158606340 0.503161170 0.383983340 0.841393660 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751285480 0.500669550 0.247029930 0.748044970 0.500669550 0.752970070 0.248714520 0.499330450 0.752970070 0.251955030 0.499330450 0.247029930 0.767241010 0.657762000 0.517302620 0.574996990 0.657762000 0.482697380 0.232758990 0.342238000 0.482697380 0.425003010 0.342238000 0.517302620 0.730784650 0.343313390 0.988492580 0.925901960 0.343313390 0.011507420 0.269215350 0.656686610 0.011507420 0.074098040 0.656686610 0.988492580 0.209617870 0.000000000 0.269878110 0.790382130 0.000000000 0.730121890 0.140656360 0.000000000 0.604006730 0.859343640 0.000000000 0.395993270 0.795945450 0.775987930 0.134875690 0.428066610 0.775987930 0.865124310 0.204054550 0.224012070 0.865124310 0.571933390 0.224012070 0.134875690 0.828865520 0.482287190 0.920041950 0.688847290 0.482287190 0.079958050 0.171134480 0.517712810 0.079958050 0.311152710 0.517712810 0.920041950 0.811948510 0.519087210 0.423709200 0.668964270 0.519087210 0.576290800 0.188051490 0.480912790 0.576290800 0.331035730 0.480912790 0.423709200 0.755648740 0.635197820 0.657405660 0.609153440 0.635197820 0.342594340 0.244351260 0.364802180 0.342594340 0.390846560 0.364802180 0.657405660 0.660286970 0.821439940 0.454764660 0.518273090 0.821439940 0.545235340 0.339713030 0.178560060 0.545235340 0.481726910 0.178560060 0.454764660 0.978164690 0.180961960 0.950735170 0.840873340 0.180961960 0.049264830 0.021835310 0.819038040 0.049264830 0.159126660 0.819038040 0.950735170 0.893331650 0.368181300 0.155293180 0.738487050 0.368181300 0.844706820 0.106668350 0.631818700 0.844706820 0.261512950 0.631818700 0.155293180 0.838126640 0.666673810 0.529948210 0.495199550 0.666673810 0.470051790 0.161873360 0.333326190 0.470051790 0.504800450 0.333326190 0.529948210 0.003692440 0.335833450 0.014643790 0.660474110 0.335833450 0.985356210 0.996307560 0.664166550 0.985356210 0.339525890 0.664166550 0.014643790 0.047361790 0.000000000 0.203491980 0.952638210 0.000000000 0.796508020 0.535666920 0.000000000 0.705984780 0.464333080 0.000000000 0.294015220 0.042179010 0.340613080 0.642795900 0.617207910 0.340613080 0.357204100 0.957820990 0.659386920 0.357204100 0.382792090 0.659386920 0.642795900 0.670918850 0.728155100 0.177853600 0.600926050 0.728155100 0.822146400 0.329081150 0.271844900 0.822146400 0.399073950 0.271844900 0.177853600 0.891086660 0.273326670 0.673392470 0.835586660 0.273326670 0.326607530 0.108913340 0.726673330 0.326607530 0.164413340 0.726673330 0.673392470 0.009988890 0.374694270 0.336971960 0.615316830 0.374694270 0.663028040 0.990011110 0.625305730 0.663028040 0.384683170 0.625305730 0.336971960 0.655546000 0.000000000 0.844060350 0.344454000 0.000000000 0.155939650 0.096942140 0.000000000 0.221682410 0.903057860 0.000000000 0.778317590 0.030361660 0.000000000 0.294708950 0.969638340 0.000000000 0.705291050 0.583619900 0.000000000 0.749481830 0.416380100 0.000000000 0.250518170 0.509247330 0.000000000 0.785469460 0.490752670 0.000000000 0.214530540 0.095089950 0.303582880 0.720958490 0.601327170 0.303582880 0.279041510 0.904910050 0.696417120 0.279041510 0.398672830 0.696417120 0.720958490 0.064878890 0.239976130 0.617083650 0.695144980 0.239976130 0.382916350 0.935121110 0.760023870 0.382916350 0.304855020 0.760023870 0.617083650 0.716438250 0.722725070 0.134146240 0.560836680 0.722725070 0.865853760 0.283561750 0.277274930 0.865853760 0.439163320 0.277274930 0.134146240 0.656851930 0.783136500 0.268656380 0.560011570 0.783136500 0.731343620 0.343148070 0.216863500 0.731343620 0.439988430 0.216863500 0.268656380 0.925301500 0.265624050 0.600301210 0.809074450 0.265624050 0.399698790 0.074698500 0.734375950 0.399698790 0.190925550 0.734375950 0.600301210 0.943604190 0.211374640 0.755127750 0.845021170 0.211374640 0.244872250 0.056395810 0.788625360 0.244872250 0.154978830 0.788625360 0.755127750 0.074886190 0.252063340 0.328041130 0.673050460 0.252063340 0.671958870 0.925113810 0.747936660 0.671958870 0.326949540 0.747936660 0.328041130 0.951972600 0.401690340 0.286544580 0.646337060 0.401690340 0.713455420 0.048027400 0.598309660 0.713455420 0.353662940 0.598309660 0.286544580 0.701852390 0.000000000 0.814371300 0.298147610 0.000000000 0.185628700 0.658946870 0.000000000 0.946676000 0.341053130 0.000000000 0.053324000 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 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Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025170559 -0.031205094 0.002412605 0.500000000 -0.000000000 0.000000000 0.000000000 0.062410187 0.000000000 0.000000000 0.500000000 0.000000000 0.000535562 -0.000000000 0.052343866 0.000000000 0.000000000 0.500000000 Length of vectors 0.040163859 0.062410187 0.052346606 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 0.025171 -0.031205 0.002413 2.000000 0.000000 0.062410 0.000000 1.000000 0.000536 -0.000000 0.052344 1.000000 0.025706 -0.031205 0.054756 2.000000 0.000536 0.062410 0.052344 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 = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 44594 dimension x,y,z NGX = 168 NGY = 108 NGZ = 80 dimension x,y,z NGXF= 336 NGYF= 216 NGZF= 160 support grid NGXF= 336 NGYF= 216 NGZF= 160 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 14.05, 14.06, 13.85 a.u. NGXF,Y,Z is equivalent to a cutoff of 28.09, 28.12, 27.69 a.u. SYSTEM = kainite_222_650_D2_0.02_e5_accurate POSCAR = kainite_222_650_D2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 650.0 eV 47.77 Ry 6.91 a.u. 41.34 26.54 19.97*2*pi/ulx,y,z ENINI = 650.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.904E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.71 78.99 Fermi-wavevector in a.u.,A,eV,Ry = 1.173177 2.216983 18.726298 1.376344 Thomas-Fermi vector in A = 2.309594 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 : 650.00 volume of cell : 1521.68 direct lattice vectors reciprocal lattice vectors 19.883978050 0.000000000 -0.203445260 0.050341117 -0.062410187 0.004825211 9.941989030 8.011512550 -0.101722630 0.000000000 0.124820375 0.000000000 -0.916481680 0.000000000 9.561594640 0.001071125 -0.000000000 0.104687733 length of vectors 19.885018810 12.768626657 9.605416739 0.080327718 0.124820375 0.104693212 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02517056 -0.03120509 0.00241261 0.250 0.00000000 0.06241019 0.00000000 0.125 0.00053556 -0.00000000 0.05234387 0.125 0.02570612 -0.03120509 0.05475647 0.250 0.00053556 0.06241019 0.05234387 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) 0.69504642 0.00000000 0.42061960 0.30495358 0.00000000 0.57938040 0.19036853 0.00000000 0.92934507 0.80963147 0.00000000 0.07065493 0.88714451 0.61601666 0.84139366 0.49683883 0.61601666 0.15860634 0.11285549 0.38398334 0.15860634 0.50316117 0.38398334 0.84139366 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75128548 0.50066955 0.24702993 0.74804497 0.50066955 0.75297007 0.24871452 0.49933045 0.75297007 0.25195503 0.49933045 0.24702993 0.76724101 0.65776200 0.51730262 0.57499699 0.65776200 0.48269738 0.23275899 0.34223800 0.48269738 0.42500301 0.34223800 0.51730262 0.73078465 0.34331339 0.98849258 0.92590196 0.34331339 0.01150742 0.26921535 0.65668661 0.01150742 0.07409804 0.65668661 0.98849258 0.20961787 0.00000000 0.26987811 0.79038213 0.00000000 0.73012189 0.14065636 0.00000000 0.60400673 0.85934364 0.00000000 0.39599327 0.79594545 0.77598793 0.13487569 0.42806661 0.77598793 0.86512431 0.20405455 0.22401207 0.86512431 0.57193339 0.22401207 0.13487569 0.82886552 0.48228719 0.92004195 0.68884729 0.48228719 0.07995805 0.17113448 0.51771281 0.07995805 0.31115271 0.51771281 0.92004195 0.81194851 0.51908721 0.42370920 0.66896427 0.51908721 0.57629080 0.18805149 0.48091279 0.57629080 0.33103573 0.48091279 0.42370920 0.75564874 0.63519782 0.65740566 0.60915344 0.63519782 0.34259434 0.24435126 0.36480218 0.34259434 0.39084656 0.36480218 0.65740566 0.66028697 0.82143994 0.45476466 0.51827309 0.82143994 0.54523534 0.33971303 0.17856006 0.54523534 0.48172691 0.17856006 0.45476466 0.97816469 0.18096196 0.95073517 0.84087334 0.18096196 0.04926483 0.02183531 0.81903804 0.04926483 0.15912666 0.81903804 0.95073517 0.89333165 0.36818130 0.15529318 0.73848705 0.36818130 0.84470682 0.10666835 0.63181870 0.84470682 0.26151295 0.63181870 0.15529318 0.83812664 0.66667381 0.52994821 0.49519955 0.66667381 0.47005179 0.16187336 0.33332619 0.47005179 0.50480045 0.33332619 0.52994821 0.00369244 0.33583345 0.01464379 0.66047411 0.33583345 0.98535621 0.99630756 0.66416655 0.98535621 0.33952589 0.66416655 0.01464379 0.04736179 0.00000000 0.20349198 0.95263821 0.00000000 0.79650802 0.53566692 0.00000000 0.70598478 0.46433308 0.00000000 0.29401522 0.04217901 0.34061308 0.64279590 0.61720791 0.34061308 0.35720410 0.95782099 0.65938692 0.35720410 0.38279209 0.65938692 0.64279590 0.67091885 0.72815510 0.17785360 0.60092605 0.72815510 0.82214640 0.32908115 0.27184490 0.82214640 0.39907395 0.27184490 0.17785360 0.89108666 0.27332667 0.67339247 0.83558666 0.27332667 0.32660753 0.10891334 0.72667333 0.32660753 0.16441334 0.72667333 0.67339247 0.00998889 0.37469427 0.33697196 0.61531683 0.37469427 0.66302804 0.99001111 0.62530573 0.66302804 0.38468317 0.62530573 0.33697196 0.65554600 0.00000000 0.84406035 0.34445400 0.00000000 0.15593965 0.09694214 0.00000000 0.22168241 0.90305786 0.00000000 0.77831759 0.03036166 0.00000000 0.29470895 0.96963834 0.00000000 0.70529105 0.58361990 0.00000000 0.74948183 0.41638010 0.00000000 0.25051817 0.50924733 0.00000000 0.78546946 0.49075267 0.00000000 0.21453054 0.09508995 0.30358288 0.72095849 0.60132717 0.30358288 0.27904151 0.90491005 0.69641712 0.27904151 0.39867283 0.69641712 0.72095849 0.06487889 0.23997613 0.61708365 0.69514498 0.23997613 0.38291635 0.93512111 0.76002387 0.38291635 0.30485502 0.76002387 0.61708365 0.71643825 0.72272507 0.13414624 0.56083668 0.72272507 0.86585376 0.28356175 0.27727493 0.86585376 0.43916332 0.27727493 0.13414624 0.65685193 0.78313650 0.26865638 0.56001157 0.78313650 0.73134362 0.34314807 0.21686350 0.73134362 0.43998843 0.21686350 0.26865638 0.92530150 0.26562405 0.60030121 0.80907445 0.26562405 0.39969879 0.07469850 0.73437595 0.39969879 0.19092555 0.73437595 0.60030121 0.94360419 0.21137464 0.75512775 0.84502117 0.21137464 0.24487225 0.05639581 0.78862536 0.24487225 0.15497883 0.78862536 0.75512775 0.07488619 0.25206334 0.32804113 0.67305046 0.25206334 0.67195887 0.92511381 0.74793666 0.67195887 0.32694954 0.74793666 0.32804113 0.95197260 0.40169034 0.28654458 0.64633706 0.40169034 0.71345542 0.04802740 0.59830966 0.71345542 0.35366294 0.59830966 0.28654458 0.70185239 0.00000000 0.81437130 0.29814761 0.00000000 0.18562870 0.65894687 0.00000000 0.94667600 0.34105313 0.00000000 0.05332400 position of ions in cartesian coordinates (Angst): 13.43479760 0.00000000 3.88039021 5.53269877 0.00000000 5.47775917 2.93355594 0.00000000 8.84729126 16.03394043 0.00000000 0.51085812 22.99327096 4.93522520 7.80191693 15.85820346 4.93522520 1.35278719 5.91621444 3.07628735 1.45450982 13.05128194 3.07628735 7.90363956 9.48374818 0.00000000 4.67907469 0.00000000 0.00000000 0.00000000 4.51275367 4.00575628 4.72993600 14.45474270 4.00575628 4.62821337 19.68979676 4.01112038 2.15822516 19.16167766 4.01112038 6.99647896 9.21968864 4.00039217 7.09820159 9.74780774 4.00039217 2.25994779 21.32116762 5.26966852 4.72323713 17.53030681 5.26966852 4.43146699 7.58831778 2.74184403 4.53318962 11.37917859 2.74184403 4.82495976 17.03818856 2.75045953 9.26796794 21.81328587 2.75045953 -0.11326382 11.87129684 5.26105302 -0.01154119 7.09619953 5.26105302 9.36969057 3.92069878 0.00000000 2.53781933 15.04679759 0.00000000 6.82033005 2.24324687 0.00000000 5.74665164 16.72424950 0.00000000 3.61149774 23.41781425 6.21683704 1.04875981 15.43365998 6.21683704 8.10594431 5.49167115 1.79467551 8.20766694 13.47582542 1.79467551 1.15048244 20.43283617 3.86384988 8.57937990 18.41863826 3.86384988 0.57532422 8.47664923 4.14766267 0.67704685 10.49084714 4.14766267 8.68110253 20.91720398 4.15867370 3.83334562 17.93427025 4.15867370 5.32135850 7.99228142 3.85283885 5.42308113 10.97521515 3.85283885 3.93506825 20.73793247 5.08889531 6.06749929 18.11354195 5.08889531 3.08720483 8.17155293 2.92261724 3.18892746 10.79594345 2.92261724 6.16922192 20.87909501 6.58097639 4.13038405 17.97237942 6.58097639 5.02432007 8.03039039 1.43053616 5.12604270 10.93710598 1.43053616 4.23210668 20.37759568 1.44977901 8.87313341 18.47387854 1.44977901 0.28157071 8.53188972 6.56173354 0.38329334 10.43560686 6.56173354 8.97485604 21.28111801 2.94968911 1.26565398 17.57035641 2.94968911 7.88905014 7.62836739 5.06182344 7.99077277 11.33912899 5.06182344 1.36737661 22.80766759 5.34106560 4.82882126 16.04380683 5.34106560 4.32588286 6.10181781 2.67044695 4.42760549 12.86567857 2.67044695 4.93054389 3.39885211 2.69053390 0.10510491 15.56864427 2.69053390 9.25304447 25.51063329 5.32097865 9.15132184 13.34084113 5.32097865 0.00338228 0.75524412 0.00000000 1.93607229 18.21225225 0.00000000 7.42207709 10.00416716 0.00000000 6.64136139 8.96332921 0.00000000 2.71678799 3.63594735 2.72882597 6.10292465 15.33154903 2.72882597 3.25522473 25.27353805 5.28268658 3.15350210 13.57793637 5.28268658 6.00120202 20.41684614 5.83362372 1.48999892 18.43462829 5.83362372 7.66470520 8.49263926 2.17788883 7.76642783 10.47485711 2.17788883 1.59172155 19.81860648 2.18976005 6.22961497 19.03286774 2.18976005 2.92508916 9.09087892 5.82175250 3.02681178 9.87661766 5.82175250 6.33133759 3.61499656 3.00186785 3.18184221 15.35249961 3.00186785 6.17630717 25.29448884 5.00964470 6.07458454 13.55698579 5.00964470 3.08011958 12.26129643 0.00000000 7.93719519 6.70619994 0.00000000 1.42095419 1.72442752 0.00000000 2.09991492 17.24306885 0.00000000 7.25823446 0.33361523 0.00000000 2.81171058 18.63388114 0.00000000 6.54643880 10.91779891 0.00000000 7.04750675 8.04969746 0.00000000 2.31064263 9.40599436 0.00000000 7.40673662 9.56150201 0.00000000 1.95141276 4.24823889 2.43215805 6.84328599 14.71925748 2.43215805 2.51486339 24.66124651 5.57935450 2.41314076 14.19022792 5.57935450 6.74156336 3.11034462 1.92257178 5.86269341 15.85715176 1.92257178 3.49545597 25.79914078 6.08894077 3.39373334 13.05233364 6.08894077 5.76097078 21.30802458 5.79012097 1.06337851 17.54344984 5.79012097 8.09132561 7.60146082 2.22139158 8.19304824 11.36603556 2.22139158 1.16510114 20.60054520 6.27410790 2.35548729 18.25092923 6.27410790 6.79921683 8.30894020 1.73740465 6.90093946 10.65855617 1.73740465 2.45720992 20.48934105 2.12805041 5.52456865 18.36213338 2.12805041 3.63013547 8.42014435 5.88346214 3.73185810 10.54735202 5.88346214 5.62629128 20.17202861 1.69343058 7.00675206 18.67944582 1.69343058 2.14795206 8.73745679 6.31808197 2.24967469 10.23003958 6.31808197 7.10847469 3.69440263 2.01940861 3.09572052 15.27309354 2.01940861 6.26242886 25.21508277 5.99210394 6.16070623 13.63639186 5.99210394 2.99399789 22.65999038 3.21814720 2.50528781 16.19148405 3.21814720 6.64941631 6.24949502 4.79336535 6.75113894 12.71800135 4.79336535 2.60701044 13.20926114 0.00000000 7.64389972 5.75823523 0.00000000 1.71424966 12.23487389 0.00000000 8.91767255 6.73262248 0.00000000 0.44047683 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 57227 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 57240 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 57166 k-point 4 : -0.0000 0.0000 0.5000 plane waves: 57250 k-point 5 : 0.5000-0.0000 0.5000 plane waves: 57234 k-point 6 : -0.0000 0.5000 0.5000 plane waves: 57300 maximum and minimum number of plane-waves per node : 57300 57166 maximum number of plane-waves: 57300 maximum index in each direction: IXMAX= 41 IYMAX= 26 IZMAX= 19 IXMIN= -41 IYMIN= -27 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 168 NGY is ok and might be reduce to 108 NGZ is ok and might be reduce to 80 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 537294. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 333785. kBytes fftplans : 18739. kBytes grid : 92147. kBytes one-center: 1054. kBytes wavefun : 61569. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 83 NGY = 53 NGZ = 39 (NGX =336 NGY =216 NGZ =160) gives a total of 171561 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 1732 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.154 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4627446E+04 (-0.3194017E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -13293.94946127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.24769018 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02105732 eigenvalues EBANDS = -531.07394303 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4627.44587211 eV energy without entropy = 4627.46692944 energy(sigma->0) = 4627.45640077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4962624E+04 (-0.4845871E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -13293.94946127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.24769018 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5493.71863209 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -335.17775962 eV energy without entropy = -335.17775962 energy(sigma->0) = -335.17775962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.4082535E+03 (-0.4065461E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -13293.94946127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.24769018 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5901.97216640 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -743.43129393 eV energy without entropy = -743.43129393 energy(sigma->0) = -743.43129393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.9886774E+01 (-0.9858152E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -13293.94946127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.24769018 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5911.85894016 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.31806769 eV energy without entropy = -753.31806769 energy(sigma->0) = -753.31806769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) :-0.5300735E+00 (-0.5298736E+00) number of electron 560.0000011 magnetization augmentation part 42.6079914 magnetization Broyden mixing: rms(total) = 0.12654E+02 rms(broyden)= 0.12654E+02 rms(prec ) = 0.13181E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -13293.94946127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.24769018 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5912.38901368 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.84814122 eV energy without entropy = -753.84814122 energy(sigma->0) = -753.84814122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7698544E+02 (-0.3230944E+02) number of electron 560.0000008 magnetization augmentation part 35.2281735 magnetization Broyden mixing: rms(total) = 0.68168E+01 rms(broyden)= 0.68166E+01 rms(prec ) = 0.68643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6375 1.6375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14132.57000250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1843.39756357 PAW double counting = 41204.98658962 -40845.23423063 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5033.33046625 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -676.86269844 eV energy without entropy = -676.86269844 energy(sigma->0) = -676.86269844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3645745E+00 (-0.2085525E+01) number of electron 560.0000008 magnetization augmentation part 34.9484379 magnetization Broyden mixing: rms(total) = 0.16180E+01 rms(broyden)= 0.16180E+01 rms(prec ) = 0.16579E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 1.1033 1.8292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14285.38136132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.84305122 PAW double counting = 58057.32846022 -57699.62579292 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4890.27947790 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.22727294 eV energy without entropy = -677.22727294 energy(sigma->0) = -677.22727294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.8496669E-01 (-0.1165592E+00) number of electron 560.0000008 magnetization augmentation part 35.1921892 magnetization Broyden mixing: rms(total) = 0.37999E+00 rms(broyden)= 0.37999E+00 rms(prec ) = 0.41200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 1.0664 1.3105 2.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14308.85907865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1856.92026401 PAW double counting = 62722.26479851 -62365.65748548 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4867.69865239 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.14230624 eV energy without entropy = -677.14230624 energy(sigma->0) = -677.14230624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3532135E-01 (-0.1731745E-01) number of electron 560.0000008 magnetization augmentation part 35.1110107 magnetization Broyden mixing: rms(total) = 0.99244E-01 rms(broyden)= 0.99243E-01 rms(prec ) = 0.11713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 2.3387 1.0763 1.0763 1.7452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14344.01706835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.54238972 PAW double counting = 64104.24980877 -63748.49781375 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4834.34279174 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.17762760 eV energy without entropy = -677.17762760 energy(sigma->0) = -677.17762760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) :-0.1805569E-01 (-0.4099871E-02) number of electron 560.0000008 magnetization augmentation part 35.0884238 magnetization Broyden mixing: rms(total) = 0.48553E-01 rms(broyden)= 0.48552E-01 rms(prec ) = 0.56687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 2.1498 2.1498 0.9126 1.1160 1.1160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14354.61381384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.26396728 PAW double counting = 64220.74921515 -63865.04695420 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4824.43594543 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.19568328 eV energy without entropy = -677.19568328 energy(sigma->0) = -677.19568328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2802238E-02 (-0.7429493E-03) number of electron 560.0000008 magnetization augmentation part 35.0977886 magnetization Broyden mixing: rms(total) = 0.20697E-01 rms(broyden)= 0.20696E-01 rms(prec ) = 0.27755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 2.4937 2.2970 1.3097 1.0657 1.0912 1.0912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14356.41788839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.33710780 PAW double counting = 64099.29347050 -63743.50147015 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4822.79755304 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.19848552 eV energy without entropy = -677.19848552 energy(sigma->0) = -677.19848552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.7253680E-03 (-0.2990959E-03) number of electron 560.0000008 magnetization augmentation part 35.0974175 magnetization Broyden mixing: rms(total) = 0.83143E-02 rms(broyden)= 0.83139E-02 rms(prec ) = 0.12227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 2.7490 2.4023 1.6718 1.0418 1.0418 1.0243 1.0243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14359.62417257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.51659736 PAW double counting = 64096.68967719 -63740.86252590 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4819.80663473 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.19921089 eV energy without entropy = -677.19921089 energy(sigma->0) = -677.19921089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1710505E-05 (-0.1062925E-03) number of electron 560.0000008 magnetization augmentation part 35.0988953 magnetization Broyden mixing: rms(total) = 0.53664E-02 rms(broyden)= 0.53662E-02 rms(prec ) = 0.69108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 3.0249 2.3999 1.8262 1.0899 1.0899 1.0722 1.0722 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14360.58738542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.54869432 PAW double counting = 64096.78412761 -63740.93187336 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4818.90062008 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.19920918 eV energy without entropy = -677.19920918 energy(sigma->0) = -677.19920918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1739084E-04 (-0.3194584E-04) number of electron 560.0000008 magnetization augmentation part 35.0986557 magnetization Broyden mixing: rms(total) = 0.26879E-02 rms(broyden)= 0.26877E-02 rms(prec ) = 0.35698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5892 3.1775 2.4427 2.0781 1.2666 0.9840 1.1447 1.1447 1.0320 1.0320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14360.97009849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.55748159 PAW double counting = 64104.25690053 -63748.40513857 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4818.52618461 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.19919179 eV energy without entropy = -677.19919179 energy(sigma->0) = -677.19919179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1226047E-04 (-0.6599682E-05) number of electron 560.0000008 magnetization augmentation part 35.0979159 magnetization Broyden mixing: rms(total) = 0.12217E-02 rms(broyden)= 0.12216E-02 rms(prec ) = 0.16075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 3.6156 2.4614 2.3092 1.5635 1.0629 1.0629 1.0362 1.0362 0.9216 0.9216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14361.10500746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.55789443 PAW double counting = 64109.28584726 -63753.44141688 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4818.38434463 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.19917953 eV energy without entropy = -677.19917953 energy(sigma->0) = -677.19917953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2274457E-05 (-0.1684819E-05) number of electron 560.0000008 magnetization augmentation part 35.0979159 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.75773059 Ewald energy TEWEN = -20622.82679171 -Hartree energ DENC = -14361.13583959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.55620758 PAW double counting = 64108.50362197 -63752.66381349 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4818.34720147 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.19917725 eV energy without entropy = -677.19917725 energy(sigma->0) = -677.19917725 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4833 2 -35.4833 3 -35.1216 4 -35.1216 5 -35.0309 6 -35.0309 7 -35.0309 8 -35.0309 9 -39.0928 10 -39.1722 11 -39.0292 12 -39.0292 13 -39.0221 14 -39.0221 15 -39.0221 16 -39.0221 17 -95.1178 18 -95.1178 19 -95.1178 20 -95.1178 21 -94.8450 22 -94.8450 23 -94.8450 24 -94.8450 25 -93.8530 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-0.010664 -0.000000 -0.001840 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5966239690 eV energy without entropy= -689.5966239690 energy(sigma->0) = -689.59662397 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2758836E-02 (-0.4154513E-01) number of electron 560.0000009 magnetization augmentation part 35.0923916 magnetization free energy = -0.677196420692E+03 energy without entropy= -0.677196420692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6491391E-03 (-0.1265113E-02) number of electron 560.0000009 magnetization augmentation part 35.0956245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0917 1.0917 free energy = -0.677197069831E+03 energy without entropy= -0.677197069831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1990291E-03 (-0.6670193E-04) number of electron 560.0000009 magnetization augmentation part 35.0946040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 1.0946 1.7451 free energy = -0.677196870802E+03 energy without entropy= -0.677196870802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4809244E-04 (-0.2300425E-04) number of electron 560.0000009 magnetization augmentation part 35.0939489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.2962 0.9757 0.9757 free energy = -0.677196822710E+03 energy without entropy= -0.677196822710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2964487E-05 (-0.3657187E-05) number of electron 560.0000009 magnetization augmentation part 35.0939489 magnetization free energy = -0.677196819745E+03 energy without entropy= -0.677196819745E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4794 2 -35.4794 3 -35.1252 4 -35.1252 5 -35.0303 6 -35.0303 7 -35.0303 8 -35.0303 9 -39.0732 10 -39.1723 11 -39.0244 12 -39.0244 13 -39.0218 14 -39.0218 15 -39.0218 16 -39.0218 17 -95.1202 18 -95.1202 19 -95.1202 20 -95.1202 21 -94.8459 22 -94.8459 23 -94.8459 24 -94.8459 25 -93.8567 26 -93.8567 27 -93.3454 28 -93.3454 29 -93.2174 30 -93.2174 31 -93.2174 32 -93.2174 33 -74.4053 34 -74.4053 35 -74.4053 36 -74.4053 37 -74.6206 38 -74.6206 39 -74.6206 40 -74.6206 41 -74.6158 42 -74.6158 43 -74.6158 44 -74.6158 45 -74.7801 46 -74.7801 47 -74.7801 48 -74.7801 49 -74.5951 50 -74.5951 51 -74.5951 52 -74.5951 53 -74.4909 54 -74.4909 55 -74.4909 56 -74.4909 57 -74.6886 58 -74.6886 59 -74.6886 60 -74.6886 61 -74.1751 62 -74.1751 63 -74.1751 64 -74.1751 65 -75.1812 66 -75.1812 67 -74.8371 68 -74.8371 69 -75.0752 70 -75.0752 71 -75.0752 72 -75.0752 73 -74.8322 74 -74.8322 75 -74.8322 76 -74.8322 77 -75.2935 78 -75.2935 79 -75.2935 80 -75.2935 81 -75.1179 82 -75.1179 83 -75.1179 84 -75.1179 85 -75.0511 86 -75.0511 87 -38.6804 88 -38.6804 89 -39.0900 90 -39.0900 91 -37.9871 92 -37.9871 93 -38.9198 94 -38.9198 95 -38.2394 96 -38.2394 97 -38.2394 98 -38.2394 99 -38.5289 100 -38.5289 101 -38.5289 102 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5.91690 3.07613 1.45428 -0.002141 0.001590 -0.000085 13.05331 3.07613 7.90259 0.002141 0.001590 0.000085 9.48511 -0.00000 4.67844 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51338 4.00538 4.72934 -0.000000 -0.000000 -0.000000 14.45684 4.00538 4.62753 -0.000000 -0.000000 -0.000000 19.69345 4.01108 2.15797 0.009557 0.001179 -0.011199 19.16370 4.01108 6.99528 -0.009557 0.001179 0.011199 9.22023 3.99969 7.09709 -0.009557 -0.001179 0.011199 9.74999 3.99969 2.25978 0.009557 -0.001179 -0.011199 21.32468 5.26804 4.72323 0.029101 0.097113 -0.066785 17.53247 5.26804 4.43002 -0.029101 0.097113 0.066785 7.58900 2.74273 4.53183 -0.029101 -0.097113 0.066785 11.38122 2.74273 4.82505 0.029101 -0.097113 -0.066785 17.03959 2.74893 9.26717 0.031361 0.038823 -0.048672 21.81756 2.74893 -0.11392 -0.031361 0.038823 0.048672 11.87409 5.26184 -0.01211 -0.031361 -0.038823 0.048672 7.09612 5.26184 9.36898 0.031361 -0.038823 -0.048672 3.92116 -0.00000 2.53776 -0.007263 0.000000 0.004660 15.04905 -0.00000 6.81911 0.007263 -0.000000 -0.004660 2.24375 -0.00000 5.74640 0.005922 -0.000000 0.008321 16.72647 -0.00000 3.61048 -0.005922 0.000000 -0.008321 23.42094 6.21634 1.04829 -0.004097 0.002582 -0.002036 15.43621 6.21634 8.10497 0.004097 0.002582 0.002036 5.49274 1.79443 8.20678 0.004097 -0.002582 0.002036 13.47748 1.79443 1.15010 -0.004097 -0.002582 -0.002036 20.43563 3.86306 8.57910 0.008745 -0.012422 -0.000827 18.42152 3.86306 0.57415 -0.008745 -0.012422 0.000827 8.47805 4.14771 0.67597 -0.008745 0.012422 0.000827 10.49217 4.14771 8.68091 0.008745 0.012422 -0.000827 20.91939 4.15855 3.83282 -0.004056 -0.013136 0.000051 17.93776 4.15855 5.32043 0.004056 -0.013136 -0.000051 7.99429 3.85222 5.42224 0.004056 0.013136 -0.000051 10.97593 3.85222 3.93463 -0.004056 0.013136 0.000051 20.74103 5.08812 6.06577 -0.010788 -0.017573 0.042323 18.11612 5.08812 3.08748 0.010788 -0.017573 -0.042323 8.17265 2.92265 3.18929 0.010788 0.017573 -0.042323 10.79757 2.92265 6.16759 -0.010788 0.017573 0.042323 20.88117 6.58140 4.12933 0.026746 -0.067009 0.024383 17.97598 6.58140 5.02392 -0.026746 -0.067009 -0.024383 8.03251 1.42937 5.12574 -0.026746 0.067009 -0.024383 10.93770 1.42937 4.23114 0.026746 0.067009 0.024383 20.37948 1.44949 8.87147 0.006365 -0.011771 -0.006010 18.47767 1.44949 0.28179 -0.006365 -0.011771 0.006010 8.53420 6.56128 0.38360 -0.006365 0.011771 0.006010 10.43601 6.56128 8.97328 0.006365 0.011771 -0.006010 21.28335 2.95012 1.26556 0.023768 -0.015024 -0.037464 17.57380 2.95012 7.88769 -0.023768 -0.015024 0.037464 7.63033 5.06065 7.98950 -0.023768 0.015024 0.037464 11.33989 5.06065 1.36737 0.023768 0.015024 -0.037464 22.81245 5.34065 4.82855 -0.037309 -0.003136 0.004424 16.04470 5.34065 4.32471 0.037309 -0.003136 -0.004424 6.10123 2.67012 4.42652 0.037309 0.003136 -0.004424 12.86898 2.67012 4.93036 -0.037309 0.003136 0.004424 3.40050 2.69094 0.10524 -0.001246 -0.008428 0.001963 15.56972 2.69094 9.25163 0.001246 -0.008428 -0.001963 25.51318 5.31983 9.14982 0.001246 0.008428 -0.001963 13.34397 5.31983 0.00343 -0.001246 0.008428 0.001963 0.75381 -0.00000 1.93542 0.110971 -0.000000 -0.008150 18.21640 -0.00000 7.42145 -0.110971 0.000000 0.008150 10.00569 -0.00000 6.64010 -0.011681 0.000000 0.038538 8.96453 -0.00000 2.71677 0.011681 -0.000000 -0.038538 3.63695 2.72979 6.10266 -0.034473 -0.046963 -0.005835 15.33327 2.72979 3.25421 0.034473 -0.046963 0.005835 25.27674 5.28098 3.15240 0.034473 0.046963 0.005835 13.58041 5.28098 6.00085 -0.034473 0.046963 -0.005835 20.42040 5.83248 1.48942 -0.014734 0.007830 0.036899 18.43675 5.83248 7.66383 0.014734 0.007830 -0.036899 8.49328 2.17829 7.76564 0.014734 -0.007830 -0.036899 10.47694 2.17829 1.59123 -0.014734 -0.007830 0.036899 19.82225 2.18976 6.22842 -0.030017 0.025538 0.001709 19.03489 2.18976 2.92483 0.030017 0.025538 -0.001709 9.09143 5.82101 3.02664 0.030017 -0.025538 -0.001709 9.87879 5.82101 6.33023 -0.030017 -0.025538 0.001709 3.61519 3.00139 3.18141 0.010224 0.000452 0.012021 15.35503 3.00139 6.17547 -0.010224 0.000452 -0.012021 25.29849 5.00938 6.07366 -0.010224 -0.000452 -0.012021 13.55866 5.00938 3.07959 0.010224 -0.000452 0.012021 12.26363 -0.00000 7.93615 0.020297 -0.000000 -0.009612 6.70659 -0.00000 1.42073 -0.020297 0.000000 0.009612 1.72568 -0.00000 2.10045 -0.095737 0.000000 -0.007153 17.24454 -0.00000 7.25642 0.095737 -0.000000 0.007153 0.33326 -0.00000 2.81086 -0.026087 0.000000 0.017747 18.63695 -0.00000 6.54602 0.026087 -0.000000 -0.017747 10.91963 -0.00000 7.04615 -0.006253 0.000000 -0.010483 8.05059 -0.00000 2.31073 0.006253 -0.000000 0.010483 9.40685 -0.00000 7.40608 0.020186 -0.000000 -0.026284 9.56336 -0.00000 1.95079 -0.020186 0.000000 0.026284 4.24939 2.43202 6.84260 0.012209 0.004232 0.002246 14.72083 2.43202 2.51427 -0.012209 0.004232 -0.002246 24.66429 5.57875 2.41246 -0.012209 -0.004232 -0.002246 14.19286 5.57875 6.74079 0.012209 -0.004232 0.002246 3.11023 1.92196 5.86197 0.030813 0.052774 0.018497 15.85999 1.92196 3.49490 -0.030813 0.052774 -0.018497 25.80345 6.08881 3.39309 -0.030813 -0.052774 -0.018497 13.05370 6.08881 5.76016 0.030813 -0.052774 0.018497 21.31086 5.78944 1.06293 0.018796 -0.005208 -0.013024 17.54629 5.78944 8.09032 -0.018796 -0.005208 0.013024 7.60283 2.22133 8.19214 -0.018796 0.005208 0.013024 11.36739 2.22133 1.16474 0.018796 0.005208 -0.013024 20.60341 6.27395 2.35553 -0.005078 -0.005191 -0.013861 18.25374 6.27395 6.79772 0.005078 -0.005191 0.013861 8.31027 1.73681 6.89953 0.005078 0.005191 0.013861 10.65995 1.73681 2.45735 -0.005078 0.005191 -0.013861 20.49182 2.12833 5.52369 0.022991 0.006201 -0.035309 18.36533 2.12833 3.62957 -0.022991 0.006201 0.035309 8.42186 5.88244 3.73138 -0.022991 -0.006201 0.035309 10.54836 5.88244 5.62550 0.022991 -0.006201 -0.035309 20.17508 1.69353 7.00484 0.013794 -0.010847 0.005267 18.68207 1.69353 2.14841 -0.013794 -0.010847 -0.005267 8.73861 6.31724 2.25022 -0.013794 0.010847 -0.005267 10.23161 6.31724 7.10665 0.013794 0.010847 0.005267 3.69496 2.01919 3.09546 0.000998 -0.008717 0.001928 15.27526 2.01919 6.26141 -0.000998 -0.008717 -0.001928 25.21872 5.99158 6.15960 -0.000998 0.008717 -0.001928 13.63843 5.99158 2.99365 0.000998 0.008717 0.001928 22.66342 3.21743 2.50508 -0.018077 -0.004129 -0.006101 16.19373 3.21743 6.64817 0.018077 -0.004129 0.006101 6.25026 4.79334 6.74998 0.018077 0.004129 0.006101 12.71995 4.79334 2.60690 -0.018077 0.004129 -0.006101 13.21173 -0.00000 7.64229 -0.000338 0.000000 -0.005120 5.75849 -0.00000 1.71459 0.000338 -0.000000 0.005120 12.23711 -0.00000 8.91661 0.012841 -0.000000 0.002605 6.73310 -0.00000 0.44027 -0.012841 0.000000 -0.002605 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5962272837 eV energy without entropy= -689.5962272837 energy(sigma->0) = -689.59622728 d Force =-0.4372375E-03[-0.317E-02, 0.229E-02] d Energy =-0.3966853E-03-0.406E-04 d Force = 0.2991487E+01[ 0.298E+01, 0.300E+01] d Ewald = 0.3801339E+01-0.810E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.000397 1 .order 0.000374 -0.002413 0.003160 (g-gl).g = 0.241E-02 g.g = 0.241E-02 gl.gl = 0.000E+00 g(Force) = 0.229E-02 g(Stress)= 0.119E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.43294 (harmonic = 0.43294) maximal distance =0.00065949 next E = -689.597146 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1909214E-02 (-0.1335145E-01) number of electron 560.0000009 magnetization augmentation part 35.0975030 magnetization free energy = -0.677198731924E+03 energy without entropy= -0.677198731924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1961962E-03 (-0.4002139E-03) number of electron 560.0000009 magnetization augmentation part 35.0957593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 1.0899 free energy = -0.677198928120E+03 energy without entropy= -0.677198928120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.6387293E-04 (-0.2324163E-04) number of electron 560.0000009 magnetization augmentation part 35.0962354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 1.1182 1.6743 free energy = -0.677198864247E+03 energy without entropy= -0.677198864247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1711490E-04 (-0.7458804E-05) number of electron 560.0000009 magnetization augmentation part 35.0965881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 2.1962 0.9657 0.9657 free energy = -0.677198847132E+03 energy without entropy= -0.677198847132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2379194E-05 (-0.9163580E-06) number of electron 560.0000009 magnetization augmentation part 35.0965881 magnetization free energy = -0.677198844753E+03 energy without entropy= -0.677198844753E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4811 2 -35.4811 3 -35.1235 4 -35.1235 5 -35.0303 6 -35.0303 7 -35.0303 8 -35.0303 9 -39.0834 10 -39.1730 11 -39.0271 12 -39.0271 13 -39.0222 14 -39.0222 15 -39.0222 16 -39.0222 17 -95.1183 18 -95.1183 19 -95.1183 20 -95.1183 21 -94.8452 22 -94.8452 23 -94.8452 24 -94.8452 25 -93.8544 26 -93.8544 27 -93.3423 28 -93.3423 29 -93.2188 30 -93.2188 31 -93.2188 32 -93.2188 33 -74.4096 34 -74.4096 35 -74.4096 36 -74.4096 37 -74.6158 38 -74.6158 39 -74.6158 40 -74.6158 41 -74.6079 42 -74.6079 43 -74.6079 44 -74.6079 45 -74.7906 46 -74.7906 47 -74.7906 48 -74.7906 49 -74.5903 50 -74.5903 51 -74.5903 52 -74.5903 53 -74.4982 54 -74.4982 55 -74.4982 56 -74.4982 57 -74.6885 58 -74.6885 59 -74.6885 60 -74.6885 61 -74.1695 62 -74.1695 63 -74.1695 64 -74.1695 65 -75.1823 66 -75.1823 67 -74.8398 68 -74.8398 69 -75.0776 70 -75.0776 71 -75.0776 72 -75.0776 73 -74.8340 74 -74.8340 75 -74.8340 76 -74.8340 77 -75.2916 78 -75.2916 79 -75.2916 80 -75.2916 81 -75.1180 82 -75.1180 83 -75.1180 84 -75.1180 85 -75.0517 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0.003993 -0.008374 -0.015524 20.17335 1.69348 7.00592 0.007540 -0.001523 -0.008093 18.68058 1.69348 2.14815 -0.007540 -0.001523 0.008093 8.73795 6.31772 2.24991 -0.007540 0.001523 0.008093 10.23072 6.31772 7.10768 0.007540 0.001523 -0.008093 3.69464 2.01931 3.09561 0.000924 -0.004050 0.002414 15.27403 2.01931 6.26199 -0.000924 -0.004050 -0.002414 25.21666 5.99188 6.16023 -0.000924 0.004050 -0.002414 13.63727 5.99188 2.99385 0.000924 0.004050 0.002414 22.66147 3.21783 2.50520 -0.006703 -0.006727 0.000972 16.19246 3.21783 6.64888 0.006703 -0.006727 -0.000972 6.24983 4.79336 6.75064 0.006703 0.006727 -0.000972 12.71885 4.79336 2.60696 -0.006703 0.006727 0.000972 13.21033 -0.00000 7.64320 0.006317 -0.000000 -0.009034 5.75834 -0.00000 1.71439 -0.006317 0.000000 0.009034 12.23584 -0.00000 8.91721 0.011633 -0.000000 0.002212 6.73283 -0.00000 0.44039 -0.011633 0.000000 -0.002212 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5971413315 eV energy without entropy= -689.5971413315 energy(sigma->0) = -689.59714133 d Force = 0.9190629E-03[ 0.418E-04, 0.180E-02] d Energy = 0.9140477E-03 0.502E-05 d Force =-0.1692810E+01[-0.170E+01,-0.169E+01] d Ewald =-0.2152383E+01 0.460E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.3240179E-02 (-0.2411517E-01) number of electron 560.0000009 magnetization augmentation part 35.0900570 magnetization free energy = -0.677195606953E+03 energy without entropy= -0.677195606953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3570515E-04 (-0.6077674E-03) number of electron 560.0000009 magnetization augmentation part 35.0974417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 0.9842 free energy = -0.677195642658E+03 energy without entropy= -0.677195642658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9948975E-04 (-0.4124432E-04) number of electron 560.0000009 magnetization augmentation part 35.0981839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.2769 1.2769 free energy = -0.677195543168E+03 energy without entropy= -0.677195543168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.3035491E-04 (-0.1393774E-04) number of electron 560.0000009 magnetization augmentation part 35.0969818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.9692 0.9358 0.9358 free energy = -0.677195512814E+03 energy without entropy= -0.677195512814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.3713620E-05 (-0.1466674E-05) number of electron 560.0000009 magnetization augmentation part 35.0969818 magnetization free energy = -0.677195509100E+03 energy without entropy= -0.677195509100E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4833 2 -35.4833 3 -35.1218 4 -35.1218 5 -35.0274 6 -35.0274 7 -35.0274 8 -35.0274 9 -39.0886 10 -39.1635 11 -39.0263 12 -39.0263 13 -39.0162 14 -39.0162 15 -39.0162 16 -39.0162 17 -95.1195 18 -95.1195 19 -95.1195 20 -95.1195 21 -94.8433 22 -94.8433 23 -94.8433 24 -94.8433 25 -93.8535 26 -93.8535 27 -93.3398 28 -93.3398 29 -93.2195 30 -93.2195 31 -93.2195 32 -93.2195 33 -74.4028 34 -74.4028 35 -74.4028 36 -74.4028 37 -74.6108 38 -74.6108 39 -74.6108 40 -74.6108 41 -74.5967 42 -74.5967 43 -74.5967 44 -74.5967 45 -74.7997 46 -74.7997 47 -74.7997 48 -74.7997 49 -74.5856 50 -74.5857 51 -74.5856 52 -74.5857 53 -74.4980 54 -74.4980 55 -74.4980 56 -74.4980 57 -74.6958 58 -74.6958 59 -74.6958 60 -74.6958 61 -74.1695 62 -74.1695 63 -74.1695 64 -74.1695 65 -75.1808 66 -75.1808 67 -74.8438 68 -74.8438 69 -75.0756 70 -75.0756 71 -75.0756 72 -75.0756 73 -74.8349 74 -74.8349 75 -74.8349 76 -74.8349 77 -75.2870 78 -75.2870 79 -75.2870 80 -75.2870 81 -75.1178 82 -75.1178 83 -75.1178 84 -75.1178 85 -75.0498 86 -75.0498 87 -38.7080 88 -38.7080 89 -39.0748 90 -39.0748 91 -37.9934 92 -37.9934 93 -38.9349 94 -38.9349 95 -38.2361 96 -38.2361 97 -38.2361 98 -38.2361 99 -38.5436 100 -38.5436 101 -38.5436 102 -38.5436 103 -38.2423 104 -38.2423 105 -38.2423 106 -38.2423 107 -38.4733 108 -38.4733 109 -38.4733 110 -38.4733 111 -39.0487 112 -39.0487 113 -39.0487 114 -39.0487 115 -38.7437 116 -38.7436 117 -38.7437 118 -38.7436 119 -38.6174 120 -38.6174 121 -38.6174 122 -38.6174 123 -38.4652 124 -38.4652 125 -38.4652 126 -38.4652 127 -38.5655 128 -38.5655 129 -38.7186 130 -38.7186 E-fermi : -0.2346 XC(G=0): -8.5533 alpha+bet : -7.7441 Fermi energy: -0.2345701981 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2008 2.00000 2 -28.2008 2.00000 3 -27.8566 2.00000 4 -27.8565 2.00000 5 -27.7575 2.00000 6 -27.7574 2.00000 7 -27.7515 2.00000 8 -27.7514 2.00000 9 -23.5441 2.00000 10 -23.5351 2.00000 11 -23.4784 2.00000 12 -23.4753 2.00000 13 -23.2486 2.00000 14 -23.2429 2.00000 15 -23.1881 2.00000 16 -23.1836 2.00000 17 -20.0663 2.00000 18 -20.0411 2.00000 19 -20.0013 2.00000 20 -19.9788 2.00000 21 -19.9171 2.00000 22 -19.8937 2.00000 23 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9.36738 0.001076 -0.000622 0.007342 3.92087 -0.00000 2.53764 -0.003934 0.000000 0.006106 15.04903 -0.00000 6.81777 0.003934 -0.000000 -0.006106 2.24368 -0.00000 5.74630 0.004030 -0.000000 0.007598 16.72622 -0.00000 3.60912 -0.004030 0.000000 -0.007598 23.42083 6.21571 1.04703 -0.005558 0.001760 -0.000532 15.43615 6.21571 8.10383 0.005558 0.001760 0.000532 5.49261 1.79413 8.20611 0.005558 -0.001760 0.000532 13.47729 1.79413 1.14931 -0.005558 -0.001760 -0.000532 20.43545 3.86221 8.57801 0.001224 0.006794 -0.011010 18.42153 3.86221 0.57286 -0.001224 0.006794 0.011010 8.47799 4.14763 0.67513 -0.001224 -0.006794 0.011010 10.49191 4.14763 8.68028 0.001224 -0.006794 -0.011010 20.91885 4.15792 3.83167 0.015604 0.012379 0.006631 17.93813 4.15792 5.31920 -0.015604 0.012379 -0.006631 7.99459 3.85192 5.42147 -0.015604 -0.012379 -0.006631 10.97531 3.85192 3.93394 0.015604 -0.012379 0.006631 20.74073 5.08704 6.06481 0.022329 0.004382 -0.017864 18.11625 5.08704 3.08605 -0.022329 0.004382 0.017864 8.17271 2.92280 3.18833 -0.022329 -0.004382 0.017864 10.79719 2.92280 6.16709 0.022329 -0.004382 -0.017864 20.88114 6.57989 4.12836 0.011462 0.008039 -0.003136 17.97584 6.57989 5.02250 -0.011462 0.008039 0.003136 8.03230 1.42995 5.12478 -0.011462 -0.008039 0.003136 10.93760 1.42995 4.23064 0.011462 -0.008039 -0.003136 20.37882 1.44902 8.86964 0.020203 0.008578 0.007027 18.47816 1.44902 0.28122 -0.020203 0.008578 -0.007027 8.53462 6.56082 0.38350 -0.020203 -0.008578 -0.007027 10.43528 6.56082 8.97192 0.020203 -0.008578 0.007027 21.28342 2.94982 1.26397 0.012959 -0.011794 0.006641 17.57355 2.94982 7.88690 -0.012959 -0.011794 -0.006641 7.63002 5.06002 7.98917 -0.012959 0.011794 -0.006641 11.33989 5.06002 1.36624 0.012959 0.011794 0.006641 22.81235 5.33999 4.82751 -0.012874 0.007941 -0.003181 16.04463 5.33999 4.32336 0.012874 0.007941 0.003181 6.10109 2.66985 4.42563 0.012874 -0.007941 0.003181 12.86881 2.66985 4.92978 -0.012874 -0.007941 -0.003181 3.40099 2.69077 0.10520 -0.026944 -0.010264 0.007015 15.56891 2.69077 9.25021 0.026944 -0.010264 -0.007015 25.51245 5.31907 9.14794 0.026944 0.010264 -0.007015 13.34453 5.31907 0.00293 -0.026944 0.010264 0.007015 0.75504 -0.00000 1.93497 -0.024686 0.000000 0.028776 18.21486 -0.00000 7.42045 0.024686 -0.000000 -0.028776 10.00528 -0.00000 6.63975 0.003606 -0.000000 -0.010315 8.96462 -0.00000 2.71567 -0.003606 0.000000 0.010315 3.63628 2.72917 6.10223 0.008407 -0.000179 0.014948 15.33363 2.72917 3.25318 -0.008407 -0.000179 -0.014948 25.27717 5.28067 3.15091 -0.008407 0.000179 -0.014948 13.57981 5.28067 5.99996 0.008407 0.000179 0.014948 20.42046 5.83165 1.48896 0.003643 0.001344 0.003656 18.43652 5.83165 7.66190 -0.003643 0.001344 -0.003656 8.49298 2.17819 7.76418 -0.003643 -0.001344 -0.003656 10.47692 2.17819 1.59124 0.003643 -0.001344 0.003656 19.82194 2.19005 6.22697 -0.004408 0.011627 -0.012620 19.03504 2.19005 2.92389 0.004408 0.011627 0.012620 9.09150 5.81979 3.02617 0.004408 -0.011627 0.012620 9.87840 5.81979 6.32925 -0.004408 -0.011627 -0.012620 3.61510 3.00095 3.18126 -0.002239 0.004964 0.004188 15.35480 3.00095 6.17415 0.002239 0.004964 -0.004188 25.29834 5.00889 6.07188 0.002239 -0.004964 -0.004188 13.55864 5.00889 3.07898 -0.002239 -0.004964 0.004188 12.26401 -0.00000 7.93490 0.003111 -0.000000 0.002089 6.70589 -0.00000 1.42052 -0.003111 0.000000 -0.002089 1.72429 -0.00000 2.10048 0.007253 -0.000000 0.010648 17.24561 -0.00000 7.25493 -0.007253 0.000000 -0.010648 0.33248 -0.00000 2.81073 0.001544 -0.000000 -0.033626 18.63742 -0.00000 6.54468 -0.001544 0.000000 0.033626 10.91938 -0.00000 7.04481 0.000563 -0.000000 -0.001764 8.05052 -0.00000 2.31061 -0.000563 0.000000 0.001764 9.40672 -0.00000 7.40485 -0.001524 0.000000 0.008565 9.56318 -0.00000 1.95057 0.001524 -0.000000 -0.008565 4.24961 2.43186 6.84211 0.002114 0.005468 -0.006331 14.72029 2.43186 2.51330 -0.002114 0.005468 0.006331 24.66383 5.57798 2.41103 -0.002114 -0.005468 0.006331 14.19315 5.57798 6.73984 0.002114 -0.005468 -0.006331 3.11032 1.92253 5.86181 0.001646 0.008112 0.006279 15.85959 1.92253 3.49360 -0.001646 0.008112 -0.006279 25.80312 6.08731 3.39133 -0.001646 -0.008112 -0.006279 13.05385 6.08731 5.75954 0.001646 -0.008112 0.006279 21.31114 5.78860 1.06157 -0.001796 -0.002079 0.000139 17.54584 5.78860 8.08930 0.001796 -0.002079 -0.000139 7.60230 2.22124 8.19157 0.001796 0.002079 -0.000139 11.36760 2.22124 1.16384 -0.001796 0.002079 0.000139 20.60327 6.27333 2.35441 -0.000465 0.001469 -0.002642 18.25371 6.27333 6.79646 0.000465 0.001469 0.002642 8.31017 1.73651 6.89873 0.000465 -0.001469 0.002642 10.65973 1.73651 2.45668 -0.000465 -0.001469 -0.002642 20.49189 2.12842 5.52172 0.001065 0.010829 -0.013998 18.36509 2.12842 3.62914 -0.001065 0.010829 0.013998 8.42155 5.88142 3.73142 -0.001065 -0.010829 0.013998 10.54835 5.88142 5.62400 0.001065 -0.010829 -0.013998 20.17520 1.69326 7.00315 0.009919 -0.004379 -0.000002 18.68178 1.69326 2.14772 -0.009919 -0.004379 0.000002 8.73824 6.31658 2.24999 -0.009919 0.004379 0.000002 10.23166 6.31658 7.10542 0.009919 0.004379 -0.000002 3.69488 2.01879 3.09520 0.002076 -0.011498 0.002127 15.27503 2.01879 6.26021 -0.002076 -0.011498 -0.002127 25.21856 5.99105 6.15794 -0.002076 0.011498 -0.002127 13.63841 5.99105 2.99292 0.002076 0.011498 0.002127 22.66316 3.21678 2.50389 -0.007232 -0.005338 0.001600 16.19382 3.21678 6.64697 0.007232 -0.005338 -0.001600 6.25028 4.79306 6.74925 0.007232 0.005338 -0.001600 12.71962 4.79306 2.60617 -0.007232 0.005338 0.001600 13.21171 -0.00000 7.64084 0.013002 -0.000000 -0.006757 5.75820 -0.00000 1.71458 -0.013002 0.000000 0.006757 12.23725 -0.00000 8.91558 0.014808 -0.000000 -0.008807 6.73265 -0.00000 0.43983 -0.014808 0.000000 0.008807 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5974650303 eV energy without entropy= -689.5974650303 energy(sigma->0) = -689.59746503 d Force = 0.3048327E-03[-0.555E-03, 0.116E-02] d Energy = 0.3236988E-03-0.189E-04 d Force = 0.9628415E+00[ 0.963E+00, 0.963E+00] d Ewald = 0.2741143E+01-0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000324 1 .order -0.000367 -0.001269 0.000536 (g-gl).g = 0.145E-02 g.g = 0.144E-02 gl.gl = 0.241E-02 g(Force) = 0.136E-02 g(Stress)= 0.791E-04 ortho =-0.895E-05 gamma = 0.59921 trial = 0.88659 opt step = 0.59550 (harmonic = 0.62337) maximal distance =0.00075280 next E = -689.597555 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1306853E-02 (-0.2614966E-02) number of electron 560.0000009 magnetization augmentation part 35.0990951 magnetization free energy = -0.677196819667E+03 energy without entropy= -0.677196819667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1918073E-05 (-0.6477275E-04) number of electron 560.0000009 magnetization augmentation part 35.0964644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.677196821585E+03 energy without entropy= -0.677196821585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9462201E-05 (-0.5194841E-05) number of electron 560.0000009 magnetization augmentation part 35.0964644 magnetization free energy = -0.677196812122E+03 energy without entropy= -0.677196812122E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4843 2 -35.4843 3 -35.1225 4 -35.1225 5 -35.0283 6 -35.0283 7 -35.0283 8 -35.0283 9 -39.0894 10 -39.1651 11 -39.0274 12 -39.0274 13 -39.0175 14 -39.0175 15 -39.0175 16 -39.0175 17 -95.1200 18 -95.1200 19 -95.1200 20 -95.1200 21 -94.8437 22 -94.8437 23 -94.8437 24 -94.8437 25 -93.8539 26 -93.8539 27 -93.3405 28 -93.3405 29 -93.2197 30 -93.2197 31 -93.2197 32 -93.2197 33 -74.4048 34 -74.4048 35 -74.4048 36 -74.4048 37 -74.6130 38 -74.6130 39 -74.6130 40 -74.6130 41 -74.6010 42 -74.6010 43 -74.6010 44 -74.6010 45 -74.7975 46 -74.7975 47 -74.7975 48 -74.7975 49 -74.5867 50 -74.5867 51 -74.5867 52 -74.5867 53 -74.4977 54 -74.4977 55 -74.4977 56 -74.4977 57 -74.6937 58 -74.6937 59 -74.6937 60 -74.6937 61 -74.1690 62 -74.1691 63 -74.1690 64 -74.1691 65 -75.1806 66 -75.1806 67 -74.8437 68 -74.8437 69 -75.0764 70 -75.0764 71 -75.0764 72 -75.0764 73 -74.8352 74 -74.8352 75 -74.8352 76 -74.8352 77 -75.2876 78 -75.2876 79 -75.2876 80 -75.2876 81 -75.1180 82 -75.1180 83 -75.1180 84 -75.1180 85 -75.0508 86 -75.0508 87 -38.7046 88 -38.7046 89 -39.0785 90 -39.0785 91 -37.9937 92 -37.9937 93 -38.9339 94 -38.9339 95 -38.2381 96 -38.2381 97 -38.2381 98 -38.2381 99 -38.5430 100 -38.5430 101 -38.5430 102 -38.5430 103 -38.2440 104 -38.2440 105 -38.2440 106 -38.2440 107 -38.4731 108 -38.4731 109 -38.4731 110 -38.4731 111 -39.0493 112 -39.0493 113 -39.0493 114 -39.0493 115 -38.7429 116 -38.7429 117 -38.7429 118 -38.7429 119 -38.6168 120 -38.6168 121 -38.6168 122 -38.6168 123 -38.4656 124 -38.4656 125 -38.4656 126 -38.4656 127 -38.5658 128 -38.5658 129 -38.7201 130 -38.7201 E-fermi : -0.2182 XC(G=0): -8.5530 alpha+bet : -7.7436 Fermi energy: -0.2181654626 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2018 2.00000 2 -28.2018 2.00000 3 -27.8573 2.00000 4 -27.8573 2.00000 5 -27.7584 2.00000 6 -27.7584 2.00000 7 -27.7524 2.00000 8 -27.7523 2.00000 9 -23.5455 2.00000 10 -23.5365 2.00000 11 -23.4798 2.00000 12 -23.4767 2.00000 13 -23.2496 2.00000 14 -23.2439 2.00000 15 -23.1892 2.00000 16 -23.1847 2.00000 17 -20.0664 2.00000 18 -20.0413 2.00000 19 -20.0014 2.00000 20 -19.9790 2.00000 21 -19.9173 2.00000 22 -19.8943 2.00000 23 -19.8869 2.00000 24 -19.8852 2.00000 25 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3.69480 2.01896 3.09533 0.001629 -0.009304 0.002254 15.27470 2.01896 6.26080 -0.001629 -0.009304 -0.002254 25.21794 5.99132 6.15869 -0.001629 0.009304 -0.002254 13.63804 5.99132 2.99323 0.001629 0.009304 0.002254 22.66261 3.21713 2.50432 -0.007122 -0.005919 0.001329 16.19337 3.21713 6.64760 0.007122 -0.005919 -0.001329 6.25013 4.79316 6.74970 0.007122 0.005919 -0.001329 12.71937 4.79316 2.60643 -0.007122 0.005919 0.001329 13.21125 -0.00000 7.64161 0.010742 -0.000000 -0.007545 5.75825 -0.00000 1.71452 -0.010742 0.000000 0.007545 12.23679 -0.00000 8.91612 0.013972 -0.000000 -0.005297 6.73271 -0.00000 0.44002 -0.013972 0.000000 0.005297 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5975673048 eV energy without entropy= -689.5975673048 energy(sigma->0) = -689.59756730 d Force = 0.9351729E-04[ 0.491E-05, 0.182E-03] d Energy = 0.1022744E-03-0.876E-05 d Force =-0.3158572E+00[-0.316E+00,-0.316E+00] d Ewald =-0.8999225E+00 0.584E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.3316957E-02 (-0.1109508E-01) number of electron 560.0000009 magnetization augmentation part 35.0922742 magnetization free energy = -0.677193504628E+03 energy without entropy= -0.677193504628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8111516E-04 (-0.2985250E-03) number of electron 560.0000009 magnetization augmentation part 35.0998160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 1.1782 free energy = -0.677193585743E+03 energy without entropy= -0.677193585743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4506441E-04 (-0.1626405E-04) number of electron 560.0000009 magnetization augmentation part 35.1023636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 1.1173 1.8265 free energy = -0.677193540678E+03 energy without entropy= -0.677193540678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5394497E-05 (-0.3999409E-05) number of electron 560.0000009 magnetization augmentation part 35.1023636 magnetization free energy = -0.677193535284E+03 energy without entropy= -0.677193535284E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4803 2 -35.4803 3 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87 -38.7116 88 -38.7116 89 -39.0914 90 -39.0914 91 -37.9951 92 -37.9951 93 -38.9341 94 -38.9341 95 -38.2400 96 -38.2400 97 -38.2400 98 -38.2400 99 -38.5488 100 -38.5488 101 -38.5488 102 -38.5488 103 -38.2414 104 -38.2414 105 -38.2414 106 -38.2414 107 -38.4766 108 -38.4765 109 -38.4766 110 -38.4765 111 -39.0434 112 -39.0434 113 -39.0434 114 -39.0434 115 -38.7350 116 -38.7350 117 -38.7350 118 -38.7350 119 -38.6108 120 -38.6108 121 -38.6108 122 -38.6108 123 -38.4627 124 -38.4627 125 -38.4627 126 -38.4627 127 -38.5630 128 -38.5630 129 -38.7195 130 -38.7195 E-fermi : -0.2323 XC(G=0): -8.5539 alpha+bet : -7.7455 Fermi energy: -0.2323111499 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1978 2.00000 2 -28.1978 2.00000 3 -27.8553 2.00000 4 -27.8553 2.00000 5 -27.7563 2.00000 6 -27.7563 2.00000 7 -27.7503 2.00000 8 -27.7502 2.00000 9 -23.5482 2.00000 10 -23.5393 2.00000 11 -23.4824 2.00000 12 -23.4793 2.00000 13 -23.2518 2.00000 14 -23.2461 2.00000 15 -23.1914 2.00000 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2930324 Edisp (eV): -12.40430 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.22043 1135.22043 1135.22043 Ewald -5220.97724 -8248.51065 -7156.92102 0.00012 -0.00004 378.84233 Hartree 5994.41520 3963.08961 4401.79027 0.00001 -0.00001 264.45597 E(xc) -2508.84971 -2513.61315 -2509.84394 0.00007 0.00000 1.13806 Local -9036.19282 -4197.27041 -5507.22082 0.00060 -0.00000 -626.59637 n-local -684.78808 -694.33153 -684.34085 0.00491 -0.00302 -2.42790 augment 157.03849 170.80976 155.68029 -0.00021 0.00008 -0.32457 Kinetic 10178.02584 10399.66479 10179.63803 0.06717 -0.00068 -15.69995 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.95939 -14.97982 -13.68548 0.00000 -0.00000 0.44387 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2.43195 2.51267 -0.009344 -0.000358 -0.004264 24.66191 5.57745 2.41003 -0.009344 0.000358 -0.004264 14.19246 5.57745 6.73878 0.009344 0.000358 0.004264 3.11006 1.92299 5.86166 -0.007496 -0.007983 0.003012 15.85838 1.92299 3.49243 0.007496 -0.007983 -0.003012 25.80134 6.08641 3.38979 0.007496 0.007983 -0.003012 13.05302 6.08641 5.75902 -0.007496 0.007983 0.003012 21.30986 5.78811 1.06053 -0.002894 -0.000350 0.003570 17.54451 5.78811 8.08828 0.002894 -0.000350 -0.003570 7.60155 2.22129 8.19092 0.002894 0.000350 -0.003570 11.36690 2.22129 1.16318 -0.002894 0.000350 0.003570 20.60186 6.27313 2.35347 0.005742 0.008258 0.011510 18.25251 6.27313 6.79534 -0.005742 0.008258 -0.011510 8.30955 1.73627 6.89799 -0.005742 -0.008258 -0.011510 10.65889 1.73627 2.45611 0.005742 -0.008258 0.011510 20.49054 2.12885 5.51987 -0.008986 0.011988 -0.004568 18.36383 2.12885 3.62895 0.008986 0.011988 0.004568 8.42087 5.88056 3.73159 0.008986 -0.011988 0.004568 10.54758 5.88056 5.62251 -0.008986 -0.011988 -0.004568 20.17421 1.69305 7.00166 -0.000175 0.009851 -0.019434 18.68015 1.69305 2.14715 0.000175 0.009851 0.019434 8.73719 6.31635 2.24980 0.000175 -0.009851 0.019434 10.23125 6.31635 7.10430 -0.000175 -0.009851 -0.019434 3.69462 2.01826 3.09499 0.001498 0.005811 0.004062 15.27382 2.01826 6.25911 -0.001498 0.005811 -0.004062 25.21678 5.99114 6.15647 -0.001498 -0.005811 -0.004062 13.63758 5.99114 2.99235 0.001498 -0.005811 0.004062 22.66141 3.21626 2.50298 -0.003423 -0.005202 0.003336 16.19296 3.21626 6.64583 0.003423 -0.005202 -0.003336 6.25000 4.79314 6.74847 0.003423 0.005202 -0.003336 12.71845 4.79314 2.60562 -0.003423 0.005202 0.003336 13.21120 -0.00000 7.63940 0.008584 -0.000000 -0.004471 5.75724 -0.00000 1.71470 -0.008584 0.000000 0.004471 12.23693 -0.00000 8.91436 0.014671 -0.000000 0.000188 6.73151 -0.00000 0.43973 -0.014671 0.000000 -0.000188 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5978380131 eV energy without entropy= -689.5978380131 energy(sigma->0) = -689.59783801 d Force = 0.2807536E-03[-0.941E-04, 0.656E-03] d Energy = 0.2707084E-03 0.100E-04 d Force =-0.1885935E+01[-0.189E+01,-0.188E+01] d Ewald =-0.1107925E+00-0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000271 1 .order -0.000288 -0.000692 0.000116 (g-gl).g = 0.835E-03 g.g = 0.838E-03 gl.gl = 0.144E-02 g(Force) = 0.801E-03 g(Stress)= 0.361E-04 ortho =-0.374E-05 gamma = 0.58112 trial = 0.82837 opt step = 0.70938 (harmonic = 0.70938) maximal distance =0.00087832 next E = -689.597864 (d E = -0.00030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5158503E-03 (-0.2309045E-03) number of electron 560.0000009 magnetization augmentation part 35.1010997 magnetization free energy = -0.677194056529E+03 energy without entropy= -0.677194056529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2460656E-05 (-0.6379420E-05) number of electron 560.0000009 magnetization augmentation part 35.1010997 magnetization free energy = -0.677194058989E+03 energy without entropy= -0.677194058989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4807 2 -35.4807 3 -35.1213 4 -35.1213 5 -35.0269 6 -35.0269 7 -35.0269 8 -35.0269 9 -39.0846 10 -39.1637 11 -39.0238 12 -39.0238 13 -39.0164 14 -39.0164 15 -39.0164 16 -39.0164 17 -95.1167 18 -95.1167 19 -95.1167 20 -95.1167 21 -94.8426 22 -94.8426 23 -94.8426 24 -94.8426 25 -93.8542 26 -93.8542 27 -93.3381 28 -93.3381 29 -93.2182 30 -93.2182 31 -93.2182 32 -93.2182 33 -74.4021 34 -74.4021 35 -74.4021 36 -74.4021 37 -74.6126 38 -74.6126 39 -74.6126 40 -74.6126 41 -74.6026 42 -74.6026 43 -74.6026 44 -74.6026 45 -74.7930 46 -74.7930 47 -74.7930 48 -74.7930 49 -74.5861 50 -74.5861 51 -74.5861 52 -74.5861 53 -74.4984 54 -74.4984 55 -74.4984 56 -74.4984 57 -74.6891 58 -74.6891 59 -74.6891 60 -74.6891 61 -74.1702 62 -74.1702 63 -74.1702 64 -74.1702 65 -75.1819 66 -75.1819 67 -74.8443 68 -74.8443 69 -75.0757 70 -75.0757 71 -75.0757 72 -75.0757 73 -74.8352 74 -74.8352 75 -74.8352 76 -74.8352 77 -75.2865 78 -75.2865 79 -75.2865 80 -75.2865 81 -75.1163 82 -75.1163 83 -75.1163 84 -75.1163 85 -75.0487 86 -75.0487 87 -38.7109 88 -38.7109 89 -39.0892 90 -39.0892 91 -37.9951 92 -37.9951 93 -38.9346 94 -38.9346 95 -38.2394 96 -38.2394 97 -38.2394 98 -38.2394 99 -38.5479 100 -38.5479 101 -38.5479 102 -38.5479 103 -38.2422 104 -38.2422 105 -38.2422 106 -38.2422 107 -38.4758 108 -38.4758 109 -38.4758 110 -38.4758 111 -39.0445 112 -39.0445 113 -39.0445 114 -39.0445 115 -38.7368 116 -38.7368 117 -38.7368 118 -38.7368 119 -38.6117 120 -38.6117 121 -38.6117 122 -38.6117 123 -38.4631 124 -38.4631 125 -38.4631 126 -38.4631 127 -38.5633 128 -38.5633 129 -38.7194 130 -38.7194 E-fermi : -0.2328 XC(G=0): -8.5538 alpha+bet : -7.7452 Fermi energy: -0.2328085116 k-point 1 : 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2.00000 99 -9.2130 2.00000 100 -8.9938 2.00000 101 -8.9866 2.00000 102 -8.8339 2.00000 103 -8.1101 2.00000 104 -7.9807 2.00000 105 -7.8954 2.00000 106 -7.8449 2.00000 107 -7.8301 2.00000 108 -7.8122 2.00000 109 -7.7649 2.00000 110 -7.7445 2.00000 111 -7.7309 2.00000 112 -7.6354 2.00000 113 -7.6344 2.00000 114 -7.6027 2.00000 115 -7.5851 2.00000 116 -7.5632 2.00000 117 -7.5308 2.00000 118 -7.4992 2.00000 119 -7.4580 2.00000 120 -7.4500 2.00000 121 -7.3910 2.00000 122 -7.3104 2.00000 123 -7.3086 2.00000 124 -7.1894 2.00000 125 -7.1223 2.00000 126 -7.1049 2.00000 127 -7.0850 2.00000 128 -7.0113 2.00000 129 -6.9067 2.00000 130 -6.8672 2.00000 131 -6.7712 2.00000 132 -6.7637 2.00000 133 -6.7292 2.00000 134 -6.7137 2.00000 135 -6.6661 2.00000 136 -6.6243 2.00000 137 -6.5178 2.00000 138 -6.5058 2.00000 139 -6.4978 2.00000 140 -6.3795 2.00000 141 -6.3647 2.00000 142 -6.3556 2.00000 143 -6.2308 2.00000 144 -6.2230 2.00000 145 -6.0793 2.00000 146 -6.0766 2.00000 147 -5.8888 2.00000 148 -5.8492 2.00000 149 -5.4856 2.00000 150 -5.4479 2.00000 151 -5.3124 2.00000 152 -5.2919 2.00000 153 -5.0820 2.00000 154 -5.0305 2.00000 155 -5.0195 2.00000 156 -4.9685 2.00000 157 -4.9567 2.00000 158 -4.8034 2.00000 159 -4.7024 2.00000 160 -4.6831 2.00000 161 -4.6788 2.00000 162 -4.5708 2.00000 163 -4.5628 2.00000 164 -4.5136 2.00000 165 -4.4652 2.00000 166 -4.4379 2.00000 167 -4.2800 2.00000 168 -4.2652 2.00000 169 -3.9241 2.00000 170 -3.8414 2.00000 171 -3.8183 2.00000 172 -3.7806 2.00000 173 -3.7496 2.00000 174 -3.7230 2.00000 175 -3.6401 2.00000 176 -3.6081 2.00000 177 -3.5956 2.00000 178 -3.5703 2.00000 179 -3.5304 2.00000 180 -3.4805 2.00000 181 -3.3930 2.00000 182 -3.3883 2.00000 183 -3.3855 2.00000 184 -3.3642 2.00000 185 -3.3229 2.00000 186 -3.3072 2.00000 187 -3.2815 2.00000 188 -3.2505 2.00000 189 -3.2499 2.00000 190 -3.2259 2.00000 191 -3.1672 2.00000 192 -3.1211 2.00000 193 -3.0988 2.00000 194 -3.0784 2.00000 195 -3.0435 2.00000 196 -2.9716 2.00000 197 -2.9681 2.00000 198 -2.9488 2.00000 199 -2.9368 2.00000 200 -2.8799 2.00000 201 -2.8640 2.00000 202 -2.7921 2.00000 203 -2.7296 2.00000 204 -2.7212 2.00000 205 -2.7096 2.00000 206 -2.6810 2.00000 207 -2.6629 2.00000 208 -2.6441 2.00000 209 -2.5377 2.00000 210 -2.5213 2.00000 211 -2.4271 2.00000 212 -2.3945 2.00000 213 -2.3826 2.00000 214 -2.3766 2.00000 215 -2.3074 2.00000 216 -2.3001 2.00000 217 -2.2914 2.00000 218 -2.2367 2.00000 219 -2.2010 2.00000 220 -2.1409 2.00000 221 -2.0725 2.00000 222 -2.0651 2.00000 223 -2.0502 2.00000 224 -1.9283 2.00000 225 -1.9226 2.00000 226 -1.9046 2.00000 227 -1.8916 2.00000 228 -1.8755 2.00000 229 -1.6845 2.00000 230 -1.6806 2.00000 231 -1.6648 2.00000 232 -1.6496 2.00000 233 -1.6152 2.00000 234 -1.6110 2.00000 235 -1.5390 2.00000 236 -1.5106 2.00000 237 -1.4161 2.00000 238 -1.4129 2.00000 239 -1.3940 2.00000 240 -1.3404 2.00000 241 -1.3060 2.00000 242 -1.3028 2.00000 243 -1.3000 2.00000 244 -1.2930 2.00000 245 -1.2645 2.00000 246 -1.2196 2.00000 247 -1.2130 2.00000 248 -1.1929 2.00000 249 -1.1905 2.00000 250 -1.1627 2.00000 251 -1.1346 2.00000 252 -1.1027 2.00000 253 -1.0994 2.00000 254 -1.0706 2.00000 255 -1.0706 2.00000 256 -1.0537 2.00000 257 -1.0366 2.00000 258 -1.0220 2.00000 259 -1.0218 2.00000 260 -1.0056 2.00000 261 -0.9780 2.00000 262 -0.9762 2.00000 263 -0.9690 2.00000 264 -0.9644 2.00000 265 -0.9629 2.00000 266 -0.9515 2.00000 267 -0.8934 2.00000 268 -0.8822 2.00000 269 -0.8602 2.00000 270 -0.8416 2.00000 271 -0.8007 2.00000 272 -0.7990 2.00000 273 -0.7949 2.00000 274 -0.7745 2.00000 275 -0.6988 2.00000 276 -0.6967 2.00000 277 -0.6924 2.00000 278 -0.6829 2.00000 279 -0.4901 2.00000 280 -0.4793 2.00000 281 4.4855 0.00000 282 5.6223 0.00000 283 5.8016 0.00000 284 6.1235 0.00000 285 6.2304 0.00000 286 6.3927 0.00000 287 6.4565 0.00000 288 6.5142 0.00000 289 6.6499 0.00000 290 6.7497 0.00000 291 6.8492 0.00000 292 6.9439 0.00000 293 6.9969 0.00000 294 7.0332 0.00000 295 7.1676 0.00000 296 7.1791 0.00000 297 7.1837 0.00000 298 7.2776 0.00000 299 7.3914 0.00000 300 7.4949 0.00000 301 7.5108 0.00000 302 7.5167 0.00000 303 7.5959 0.00000 304 7.6049 0.00000 305 7.6109 0.00000 306 7.6231 0.00000 307 7.6460 0.00000 308 7.7460 0.00000 309 7.7617 0.00000 310 7.8155 0.00000 311 7.8372 0.00000 312 7.8534 0.00000 313 7.8862 0.00000 314 7.9616 0.00000 315 7.9655 0.00000 316 7.9791 0.00000 317 8.0113 0.00000 318 8.0151 0.00000 319 8.0488 0.00000 320 8.0813 0.00000 321 8.0933 0.00000 322 8.1144 0.00000 323 8.1656 0.00000 324 8.2374 0.00000 325 8.2742 0.00000 326 8.2810 0.00000 327 8.2915 0.00000 328 8.3272 0.00000 329 8.3857 0.00000 330 8.4337 0.00000 331 8.4749 0.00000 332 8.5085 0.00000 333 8.5319 0.00000 334 8.5362 0.00000 335 8.5387 0.00000 336 8.5797 0.00000 337 8.6217 0.00000 338 8.6288 0.00000 339 8.7187 0.00000 340 8.7356 0.00000 341 8.7609 0.00000 342 8.7722 0.00000 343 8.7986 0.00000 344 8.8181 0.00000 345 8.8185 0.00000 346 8.8709 0.00000 347 8.9153 0.00000 348 8.9581 0.00000 349 8.9660 0.00000 350 9.0553 0.00000 351 9.0650 0.00000 352 9.0696 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1982 2.00000 2 -28.1982 2.00000 3 -27.8561 2.00000 4 -27.8561 2.00000 5 -27.7570 2.00000 6 -27.7570 2.00000 7 -27.7509 2.00000 8 -27.7509 2.00000 9 -23.5470 2.00000 10 -23.5395 2.00000 11 -23.4827 2.00000 12 -23.4780 2.00000 13 -23.2523 2.00000 14 -23.2457 2.00000 15 -23.1910 2.00000 16 -23.1874 2.00000 17 -20.0648 2.00000 18 -20.0392 2.00000 19 -19.9975 2.00000 20 -19.9763 2.00000 21 -19.9136 2.00000 22 -19.8923 2.00000 23 -19.8874 2.00000 24 -19.8846 2.00000 25 -19.8258 2.00000 26 -19.8069 2.00000 27 -19.7939 2.00000 28 -19.7931 2.00000 29 -19.6924 2.00000 30 -19.6916 2.00000 31 -19.6747 2.00000 32 -19.6603 2.00000 33 -19.6552 2.00000 34 -19.6405 2.00000 35 -19.6365 2.00000 36 -19.6266 2.00000 37 -19.3980 2.00000 38 -19.3613 2.00000 39 -19.3495 2.00000 40 -19.3433 2.00000 41 -19.3140 2.00000 42 -19.3044 2.00000 43 -19.2906 2.00000 44 -19.2884 2.00000 45 -19.2718 2.00000 46 -19.2638 2.00000 47 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-0.00000 7.63971 0.008651 -0.000000 -0.004920 5.75739 -0.00000 1.71467 -0.008651 0.000000 0.004920 12.23691 -0.00000 8.91461 0.014785 -0.000000 -0.000710 6.73169 -0.00000 0.43977 -0.014785 0.000000 0.000710 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5978521870 eV energy without entropy= -689.5978521870 energy(sigma->0) = -689.59785219 d Force = 0.4093635E-05[-0.534E-05, 0.135E-04] d Energy = 0.1417393E-04-0.101E-04 d Force = 0.2711760E+00[ 0.271E+00, 0.271E+00] d Ewald = 0.1615739E-01 0.255E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.6262615E-03 (-0.3108295E-02) number of electron 560.0000009 magnetization augmentation part 35.0978349 magnetization free energy = -0.677193430267E+03 energy without entropy= -0.677193430267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4458774E-04 (-0.6988657E-04) number of electron 560.0000009 magnetization augmentation part 35.0997593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0055 1.0055 free energy = -0.677193474855E+03 energy without entropy= -0.677193474855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.7080213E-05 (-0.1547099E-05) number of electron 560.0000009 magnetization augmentation part 35.0997593 magnetization free energy = -0.677193467775E+03 energy without entropy= -0.677193467775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4793 2 -35.4793 3 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2930380 Edisp (eV): -12.40468 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.25277 1135.25277 1135.25277 Ewald -5220.82416 -8248.40277 -7157.41381 0.00012 -0.00004 379.69056 Hartree 5994.48705 3962.97475 4401.80171 0.00001 -0.00001 264.85558 E(xc) -2508.84907 -2513.61011 -2509.84093 0.00007 0.00000 1.13644 Local -9036.46114 -4197.23479 -5506.85377 0.00060 -0.00000 -627.82290 n-local -684.76721 -694.32094 -684.35720 0.00488 -0.00305 -2.39736 augment 157.04332 170.80675 155.67976 -0.00021 0.00008 -0.32692 Kinetic 10178.06006 10399.60220 10179.63093 0.06715 -0.00066 -15.73882 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.95872 -14.97930 -13.68453 0.00000 -0.00000 0.44447 ------------------------------------------------------------------------------------- Total -0.01711 0.08857 0.21491 0.00000 0.00000 -0.15894 in kB -0.01802 0.09330 0.22638 0.00000 0.00000 -0.16742 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1521.01 direct lattice vectors reciprocal lattice vectors 19.885716052 -0.000000000 -0.205900476 0.050337391 -0.062427822 0.004832707 9.942858031 8.009249523 -0.102950238 0.000000000 0.124855643 0.000000000 -0.917764446 0.000000000 9.559418025 0.001084218 -0.000000000 0.104712970 length of vectors 19.886781989 12.767893424 9.603372562 0.080339535 0.124855643 0.104718583 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.227E-05 0.530E+02 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-0.000691 2.93294 -0.00000 8.84547 0.002529 -0.000000 0.003411 16.03501 -0.00000 0.50805 -0.002529 0.000000 -0.003411 22.99473 4.93340 7.79713 0.001297 -0.002121 -0.000309 15.85894 4.93340 1.35048 -0.001297 -0.002121 0.000309 5.91608 3.07585 1.45343 -0.001297 0.002121 0.000309 13.05187 3.07585 7.90008 0.001297 0.002121 -0.000309 9.48398 -0.00000 4.67676 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.51255 4.00462 4.72823 -0.000000 -0.000000 0.000000 14.45540 4.00462 4.62528 -0.000000 -0.000000 0.000000 19.69301 4.01064 2.15497 -0.004315 -0.003731 -0.004140 19.16066 4.01064 6.99264 0.004315 -0.003731 0.004140 9.21780 3.99861 7.09559 0.004315 0.003731 0.004140 9.75015 3.99861 2.25792 -0.004315 0.003731 -0.004140 21.32309 5.26796 4.71976 0.004946 0.007267 -0.004168 17.53058 5.26796 4.42785 -0.004946 0.007267 0.004168 7.58772 2.74129 4.53081 -0.004946 -0.007267 0.004168 11.38023 2.74129 4.82271 0.004946 -0.007267 -0.004168 17.03753 2.74846 9.26333 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-0.004819 20.17399 1.69309 7.00064 0.001066 0.008855 -0.018466 18.67968 1.69309 2.14698 -0.001066 0.008855 0.018466 8.73682 6.31616 2.24993 -0.001066 -0.008855 0.018466 10.23113 6.31616 7.10359 0.001066 -0.008855 -0.018466 3.69454 2.01811 3.09499 0.001366 0.004394 0.003821 15.27341 2.01811 6.25853 -0.001366 0.004394 -0.003821 25.21627 5.99113 6.15558 -0.001366 -0.004394 -0.003821 13.63740 5.99113 2.99204 0.001366 -0.004394 0.003821 22.66091 3.21596 2.50237 -0.003292 -0.005327 0.003054 16.19276 3.21596 6.64524 0.003292 -0.005327 -0.003054 6.24990 4.79329 6.74819 0.003292 0.005327 -0.003054 12.71805 4.79329 2.60532 -0.003292 0.005327 0.003054 13.21118 -0.00000 7.63871 0.007247 -0.000000 -0.003626 5.75677 -0.00000 1.71481 -0.007247 0.000000 0.003626 12.23703 -0.00000 8.91394 0.014666 -0.000000 -0.003282 6.73092 -0.00000 0.43958 -0.014666 0.000000 0.003282 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5981440358 eV energy without entropy= -689.5981440358 energy(sigma->0) = -689.59814404 d Force = 0.2962774E-03[ 0.271E-03, 0.322E-03] d Energy = 0.2918488E-03 0.443E-05 d Force =-0.2197705E+00[-0.220E+00,-0.220E+00] d Ewald = 0.2156548E+00-0.435E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000292 1 .order -0.000299 -0.000320 -0.000277 (g-gl).g = 0.129E-02 g.g = 0.126E-02 gl.gl = 0.838E-03 g(Force) = 0.118E-02 g(Stress)= 0.807E-04 ortho =-0.109E-04 gamma = 1.53702 trial = 0.25733 opt step = 1.02933 (harmonic = 1.91936) maximal distance =0.00259999 next E = -689.599047 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.2394651E-02 (-0.2768244E-01) number of electron 560.0000010 magnetization augmentation part 35.0949984 magnetization free energy = -0.677191080204E+03 energy without entropy= -0.677191080204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3712066E-03 (-0.6026960E-03) number of electron 560.0000010 magnetization augmentation part 35.1005651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 1.0380 free energy = -0.677191451411E+03 energy without entropy= -0.677191451411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.6463878E-04 (-0.1598718E-04) number of electron 560.0000010 magnetization augmentation part 35.1025199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 1.0988 1.8438 free energy = -0.677191386772E+03 energy without entropy= -0.677191386772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1376872E-04 (-0.7397186E-05) number of electron 560.0000010 magnetization augmentation part 35.1015634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 2.2865 1.0254 1.0254 free energy = -0.677191373003E+03 energy without entropy= -0.677191373003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3083886E-05 (-0.1057854E-05) number of electron 560.0000010 magnetization augmentation part 35.1015634 magnetization free energy = -0.677191376087E+03 energy without entropy= -0.677191376087E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4787 2 -35.4787 3 -35.1192 4 -35.1192 5 -35.0234 6 -35.0235 7 -35.0234 8 -35.0235 9 -39.0833 10 -39.1611 11 -39.0238 12 -39.0238 13 -39.0103 14 -39.0103 15 -39.0103 16 -39.0103 17 -95.1137 18 -95.1138 19 -95.1137 20 -95.1138 21 -94.8406 22 -94.8406 23 -94.8406 24 -94.8406 25 -93.8552 26 -93.8552 27 -93.3367 28 -93.3367 29 -93.2159 30 -93.2159 31 -93.2159 32 -93.2159 33 -74.4010 34 -74.4010 35 -74.4010 36 -74.4010 37 -74.6097 38 -74.6097 39 -74.6097 40 -74.6097 41 -74.5951 42 -74.5951 43 -74.5951 44 -74.5951 45 -74.7926 46 -74.7926 47 -74.7926 48 -74.7926 49 -74.5864 50 -74.5864 51 -74.5864 52 -74.5864 53 -74.4942 54 -74.4942 55 -74.4942 56 -74.4942 57 -74.6901 58 -74.6901 59 -74.6901 60 -74.6901 61 -74.1682 62 -74.1682 63 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-.533E-14 -.115E-13 -.178E-13 -.857E-12 -.272E-10 -.172E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43361 -0.00000 3.87642 -0.001080 0.000000 -0.000676 5.53240 -0.00000 5.47449 0.001080 -0.000000 0.000676 2.93201 -0.00000 8.84527 0.003621 -0.000000 0.003336 16.03401 -0.00000 0.50564 -0.003621 0.000000 -0.003336 22.99308 4.93254 7.79409 0.000932 -0.001491 0.000750 15.85779 4.93254 1.34860 -0.000932 -0.001491 -0.000750 5.91536 3.07587 1.45271 -0.000932 0.001491 -0.000750 13.05066 3.07587 7.89820 0.000932 0.001491 0.000750 9.48301 -0.00000 4.67545 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51179 4.00421 4.72751 0.000000 0.000000 0.000000 14.45422 4.00421 4.62340 0.000000 0.000000 0.000000 19.69268 4.01042 2.15211 -0.009790 -0.006692 -0.000362 19.15819 4.01042 6.99059 0.009790 -0.006692 0.000362 9.21576 3.99799 7.09469 0.009790 0.006692 0.000362 9.75025 3.99799 2.25622 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-0.001949 0.000000 -0.000161 12.23740 -0.00000 8.91191 0.015169 -0.000000 -0.012910 6.72862 -0.00000 0.43899 -0.015169 0.000000 0.012910 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5986985873 eV energy without entropy= -689.5986985873 energy(sigma->0) = -689.59869859 d Force = 0.5895680E-03[ 0.367E-03, 0.813E-03] d Energy = 0.5545515E-03 0.350E-04 d Force =-0.6605051E+00[-0.661E+00,-0.660E+00] d Ewald = 0.6456187E+00-0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.6874504E-02 (-0.1114845E+00) number of electron 560.0000010 magnetization augmentation part 35.0908659 magnetization free energy = -0.677184498500E+03 energy without entropy= -0.677184498500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1561105E-02 (-0.2477135E-02) number of electron 560.0000010 magnetization augmentation part 35.1019870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 1.0245 free energy = -0.677186059604E+03 energy without entropy= -0.677186059604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2555237E-03 (-0.6195238E-04) number of electron 560.0000010 magnetization augmentation part 35.1057463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 1.0967 1.8432 free energy = -0.677185804081E+03 energy without entropy= -0.677185804081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6162548E-04 (-0.3017349E-04) number of electron 560.0000010 magnetization augmentation part 35.1039019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 2.2669 1.0243 1.0243 free energy = -0.677185742455E+03 energy without entropy= -0.677185742455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) :-0.8980809E-05 (-0.5046102E-05) number of electron 560.0000010 magnetization augmentation part 35.1039019 magnetization free energy = -0.677185751436E+03 energy without entropy= -0.677185751436E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4767 2 -35.4767 3 -35.1167 4 -35.1167 5 -35.0188 6 -35.0188 7 -35.0188 8 -35.0188 9 -39.0813 10 -39.1570 11 -39.0238 12 -39.0238 13 -39.0010 14 -39.0010 15 -39.0010 16 -39.0010 17 -95.1094 18 -95.1094 19 -95.1094 20 -95.1094 21 -94.8378 22 -94.8378 23 -94.8378 24 -94.8378 25 -93.8572 26 -93.8572 27 -93.3351 28 -93.3351 29 -93.2128 30 -93.2128 31 -93.2128 32 -93.2128 33 -74.3994 34 -74.3994 35 -74.3994 36 -74.3994 37 -74.6054 38 -74.6054 39 -74.6054 40 -74.6054 41 -74.5841 42 -74.5841 43 -74.5841 44 -74.5841 45 -74.7922 46 -74.7922 47 -74.7922 48 -74.7922 49 -74.5871 50 -74.5871 51 -74.5871 52 -74.5871 53 -74.4881 54 -74.4881 55 -74.4881 56 -74.4881 57 -74.6922 58 -74.6922 59 -74.6922 60 -74.6922 61 -74.1656 62 -74.1656 63 -74.1656 64 -74.1656 65 -75.1823 66 -75.1823 67 -74.8502 68 -74.8502 69 -75.0740 70 -75.0740 71 -75.0740 72 -75.0740 73 -74.8301 74 -74.8301 75 -74.8301 76 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----------------------------------------------------------------------------------- 13.43081 -0.00000 3.87327 0.000746 -0.000000 -0.002931 5.53134 -0.00000 5.47242 -0.000746 0.000000 0.002931 2.93014 -0.00000 8.84486 0.005847 -0.000000 0.003598 16.03201 -0.00000 0.50083 -0.005847 0.000000 -0.003598 22.98979 4.93084 7.78801 0.000476 -0.000568 0.002428 15.85550 4.93084 1.34484 -0.000476 -0.000568 -0.002428 5.91393 3.07590 1.45126 -0.000476 0.000568 -0.002428 13.04822 3.07590 7.89443 0.000476 0.000568 0.002428 9.48108 -0.00000 4.67284 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.51029 4.00337 4.72606 0.000000 0.000000 0.000000 14.45186 4.00337 4.61963 0.000000 0.000000 0.000000 19.69204 4.00998 2.14637 -0.020749 -0.012854 0.007048 19.15325 4.00998 6.98647 0.020749 -0.012854 -0.007048 9.21168 3.99676 7.09289 0.020749 0.012854 -0.007048 9.75047 3.99676 2.25280 -0.020749 0.012854 0.007048 21.31909 5.26643 4.71212 -0.065692 -0.020534 0.042450 17.52621 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-0.004417 20.91210 4.15690 3.82277 0.014751 -0.021158 -0.011709 17.93319 4.15690 5.31007 -0.014751 -0.021158 0.011709 7.99162 3.84983 5.41649 -0.014751 0.021158 0.011709 10.97053 3.84983 3.92920 0.014751 0.021158 -0.011709 20.73640 5.08268 6.05587 -0.005819 0.018082 -0.002037 18.10889 5.08268 3.07697 0.005819 0.018082 0.002037 8.16732 2.92406 3.18339 0.005819 -0.018082 0.002037 10.79483 2.92406 6.16230 -0.005819 -0.018082 -0.002037 20.87604 6.57738 4.11913 -0.021309 0.034106 -0.002599 17.96926 6.57738 5.01371 0.021309 0.034106 0.002599 8.02768 1.42936 5.12013 0.021309 -0.034106 0.002599 10.93447 1.42936 4.22555 -0.021309 -0.034106 -0.002599 20.37227 1.44825 8.85877 -0.013132 -0.029775 -0.008729 18.47303 1.44825 0.27407 0.013132 -0.029775 0.008729 8.53145 6.55849 0.38049 0.013132 0.029775 0.008729 10.43070 6.55849 8.96519 -0.013132 0.029775 -0.008729 21.27979 2.94722 1.25584 -0.002133 -0.010456 -0.014025 17.56551 2.94722 7.87700 0.002133 -0.010456 0.014025 7.62394 5.05952 7.98343 0.002133 0.010456 0.014025 11.33821 5.05952 1.36226 -0.002133 0.010456 -0.014025 22.80414 5.33948 4.81866 0.086333 -0.009690 -0.009065 16.04116 5.33948 4.31419 -0.086333 -0.009690 0.009065 6.09959 2.66725 4.42061 -0.086333 0.009690 0.009065 12.86256 2.66725 4.92508 0.086333 0.009690 -0.009065 3.39920 2.68881 0.10654 0.040740 -0.005443 -0.005593 15.56295 2.68881 9.23915 -0.040740 -0.005443 0.005593 25.50452 5.31793 9.13273 -0.040740 0.005443 0.005593 13.34078 5.31793 0.00012 0.040740 0.005443 -0.005593 0.75272 -0.00000 1.93323 0.003690 -0.000000 0.052032 18.20943 -0.00000 7.41246 -0.003690 0.000000 -0.052032 10.00013 -0.00000 6.63381 -0.015563 0.000000 0.029833 8.96202 -0.00000 2.71188 0.015563 -0.000000 -0.029833 3.63440 2.73111 6.10397 -0.027671 0.005256 -0.042757 15.32775 2.73111 3.24172 0.027671 0.005256 0.042757 25.26932 5.27562 3.13530 0.027671 -0.005256 0.042757 13.57597 5.27562 5.99755 -0.027671 -0.005256 -0.042757 20.41717 5.82728 1.48175 -0.023001 0.037579 0.033192 18.42812 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-0.00000 0.43782 -0.015920 0.000000 0.031228 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5983528662 eV energy without entropy= -689.5983528662 energy(sigma->0) = -689.59835287 d Force =-0.1239047E-03[-0.981E-03, 0.733E-03] d Energy =-0.3457211E-03 0.222E-03 d Force =-0.1326309E+01[-0.133E+01,-0.132E+01] d Ewald = 0.1285193E+01-0.261E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3504008E-02 (-0.5164441E-01) number of electron 560.0000010 magnetization augmentation part 35.1106531 magnetization free energy = -0.677189246463E+03 energy without entropy= -0.677189246463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7048782E-03 (-0.1130934E-02) number of electron 560.0000010 magnetization augmentation part 35.1029080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0112 1.0112 free energy = -0.677189951341E+03 energy without entropy= -0.677189951341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1226693E-03 (-0.3004036E-04) number of electron 560.0000010 magnetization augmentation part 35.1000534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 1.1160 1.7716 free energy = -0.677189828672E+03 energy without entropy= -0.677189828672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3445999E-04 (-0.1366802E-04) number of electron 560.0000010 magnetization augmentation part 35.1012522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.2633 1.0214 1.0214 free energy = -0.677189794212E+03 energy without entropy= -0.677189794212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.4182584E-06 (-0.2233429E-05) number of electron 560.0000010 magnetization augmentation part 35.1012522 magnetization free energy = -0.677189793793E+03 energy without entropy= -0.677189793793E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4777 2 -35.4777 3 -35.1179 4 -35.1179 5 -35.0209 6 -35.0209 7 -35.0209 8 -35.0209 9 -39.0831 10 -39.1602 11 -39.0241 12 -39.0241 13 -39.0072 14 -39.0072 15 -39.0072 16 -39.0072 17 -95.1122 18 -95.1122 19 -95.1122 20 -95.1122 21 -94.8391 22 -94.8391 23 -94.8391 24 -94.8391 25 -93.8554 26 -93.8554 27 -93.3358 28 -93.3358 29 -93.2146 30 -93.2146 31 -93.2146 32 -93.2146 33 -74.4001 34 -74.4001 35 -74.4001 36 -74.4001 37 -74.6082 38 -74.6082 39 -74.6082 40 -74.6082 41 -74.5920 42 -74.5920 43 -74.5920 44 -74.5920 45 -74.7923 46 -74.7923 47 -74.7923 48 -74.7923 49 -74.5862 50 -74.5862 51 -74.5862 52 -74.5862 53 -74.4923 54 -74.4924 55 -74.4923 56 -74.4924 57 -74.6906 58 -74.6906 59 -74.6906 60 -74.6906 61 -74.1671 62 -74.1671 63 -74.1671 64 -74.1671 65 -75.1826 66 -75.1826 67 -74.8477 68 -74.8477 69 -75.0750 70 -75.0750 71 -75.0750 72 -75.0750 73 -74.8321 74 -74.8321 75 -74.8321 76 -74.8321 77 -75.2843 78 -75.2843 79 -75.2843 80 -75.2843 81 -75.1114 82 -75.1114 83 -75.1114 84 -75.1114 85 -75.0421 86 -75.0421 87 -38.7042 88 -38.7042 89 -39.0832 90 -39.0832 91 -37.9971 92 -37.9971 93 -38.9321 94 -38.9321 95 -38.2440 96 -38.2440 97 -38.2440 98 -38.2440 99 -38.5423 100 -38.5423 101 -38.5423 102 -38.5423 103 -38.2415 104 -38.2415 105 -38.2415 106 -38.2415 107 -38.4647 108 -38.4646 109 -38.4647 110 -38.4646 111 -39.0421 112 -39.0421 113 -39.0421 114 -39.0421 115 -38.7352 116 -38.7352 117 -38.7352 118 -38.7352 119 -38.6068 120 -38.6068 121 -38.6068 122 -38.6068 123 -38.4561 124 -38.4561 125 -38.4561 126 -38.4561 127 -38.5561 128 -38.5561 129 -38.7092 130 -38.7092 E-fermi : -0.2151 XC(G=0): -8.5554 alpha+bet : -7.7481 Fermi energy: -0.2150584544 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1956 2.00000 2 -28.1956 2.00000 3 -27.8530 2.00000 4 -27.8530 2.00000 5 -27.7514 2.00000 6 -27.7513 2.00000 7 -27.7453 2.00000 8 -27.7452 2.00000 9 -23.5494 2.00000 10 -23.5404 2.00000 11 -23.4838 2.00000 12 -23.4808 2.00000 13 -23.2523 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2.74760 9.25955 0.014378 0.019899 -0.021277 21.81456 2.74760 -0.12000 -0.014378 0.019899 0.021277 11.87241 5.26028 -0.01515 -0.014378 -0.019899 0.021277 7.09238 5.26028 9.36440 0.014378 -0.019899 -0.021277 3.91829 -0.00000 2.53830 -0.007312 0.000000 0.006598 15.04649 -0.00000 6.81094 0.007312 -0.000000 -0.006598 2.24331 -0.00000 5.74768 0.001443 -0.000000 0.005550 16.72148 -0.00000 3.60157 -0.001443 0.000000 -0.005550 23.41524 6.21485 1.04030 -0.003594 0.002376 -0.003922 15.43386 6.21485 8.09926 0.003594 0.002376 0.003922 5.49170 1.79303 8.20410 0.003594 -0.002376 0.003922 13.47309 1.79303 1.14514 -0.003594 -0.002376 -0.003922 20.43040 3.86126 8.57160 -0.003386 0.011555 -0.007813 18.41870 3.86126 0.56795 0.003386 0.011555 0.007813 8.47655 4.14662 0.67280 0.003386 -0.011555 0.007813 10.48824 4.14662 8.67645 -0.003386 -0.011555 -0.007813 20.91438 4.15737 3.82616 0.009836 -0.017188 -0.010349 17.93472 4.15737 5.31340 -0.009836 -0.017188 0.010349 7.99256 3.85051 5.41824 -0.009836 0.017188 0.010349 10.97222 3.85051 3.93100 0.009836 0.017188 -0.010349 20.73783 5.08434 6.05901 -0.004597 0.008751 0.009900 18.11127 5.08434 3.08055 0.004597 0.008751 -0.009900 8.16911 2.92354 3.18539 0.004597 -0.008751 -0.009900 10.79567 2.92354 6.16385 -0.004597 -0.008751 0.009900 20.87768 6.57830 4.12257 -0.010418 0.021309 -0.000901 17.97141 6.57830 5.01699 0.010418 0.021309 0.000901 8.02926 1.42957 5.12183 0.010418 -0.021309 0.000901 10.93553 1.42957 4.22741 -0.010418 -0.021309 -0.000901 20.37448 1.44857 8.86279 -0.002392 -0.017844 -0.003944 18.47462 1.44857 0.27677 0.002392 -0.017844 0.003944 8.53246 6.55931 0.38161 0.002392 0.017844 0.003944 10.43232 6.55931 8.96763 -0.002392 0.017844 -0.003944 21.28087 2.94816 1.25887 0.001441 -0.010108 -0.002367 17.56823 2.94816 7.88068 -0.001441 -0.010108 0.002367 7.62607 5.05971 7.98553 -0.001441 0.010108 0.002367 11.33872 5.05971 1.36372 0.001441 0.010108 -0.002367 22.80685 5.33968 4.82195 0.044774 -0.004466 -0.005641 16.04225 5.33968 4.31761 -0.044774 -0.004466 0.005641 6.10009 2.66819 4.42245 -0.044774 0.004466 0.005641 12.86469 2.66819 4.92679 0.044774 0.004466 -0.005641 3.39972 2.68952 0.10604 0.021999 -0.007260 -0.000197 15.56507 2.68952 9.24320 -0.021999 -0.007260 0.000197 25.50723 5.31836 9.13835 -0.021999 0.007260 0.000197 13.34187 5.31836 0.00120 0.021999 0.007260 -0.000197 0.75356 -0.00000 1.93410 -0.001946 0.000000 0.019291 18.21122 -0.00000 7.41515 0.001946 -0.000000 -0.019291 10.00194 -0.00000 6.63595 -0.010309 0.000000 0.015474 8.96285 -0.00000 2.71329 0.010309 -0.000000 -0.015474 3.63505 2.73027 6.10327 -0.012419 0.010942 -0.021667 15.32974 2.73027 3.24598 0.012419 0.010942 0.021667 25.27189 5.27760 3.14113 0.012419 -0.010942 0.021667 13.57720 5.27760 5.99842 -0.012419 -0.010942 -0.021667 20.41810 5.82894 1.48455 -0.013891 0.019621 0.015159 18.43100 5.82894 7.65501 0.013891 0.019621 -0.015159 8.48884 2.17894 7.75985 0.013891 -0.019621 -0.015159 10.47595 2.17894 1.58939 -0.013891 -0.019621 0.015159 19.81837 2.19226 6.21893 0.015406 -0.014849 0.001749 19.03072 2.19226 2.92062 -0.015406 -0.014849 -0.001749 9.08857 5.81562 3.02547 -0.015406 0.014849 -0.001749 9.87622 5.81562 6.32378 0.015406 0.014849 0.001749 3.61293 2.99945 3.18095 -0.007507 -0.013256 0.001804 15.35186 2.99945 6.16830 0.007507 -0.013256 -0.001804 25.29402 5.00843 6.06345 0.007507 0.013256 -0.001804 13.55508 5.00843 3.07610 -0.007507 0.013256 0.001804 12.26351 -0.00000 7.92968 0.007405 -0.000000 -0.001616 6.70128 -0.00000 1.41956 -0.007405 0.000000 0.001616 1.72256 -0.00000 2.10323 -0.006654 0.000000 0.003815 17.24223 -0.00000 7.24602 0.006654 -0.000000 -0.003815 0.32810 -0.00000 2.80793 -0.007465 0.000000 -0.011256 18.63668 -0.00000 6.54132 0.007465 -0.000000 0.011256 10.91667 -0.00000 7.03937 -0.000646 0.000000 0.006925 8.04812 -0.00000 2.30988 0.000646 -0.000000 -0.006925 9.40349 -0.00000 7.40191 0.022801 -0.000000 -0.012407 9.56129 -0.00000 1.94733 -0.022801 0.000000 0.012407 4.25006 2.43228 6.84019 0.017619 -0.007056 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-0.010883 -0.014158 -0.000175 20.17261 1.69308 6.99394 0.000908 0.013684 -0.025923 18.67649 1.69308 2.14561 -0.000908 0.013684 0.025923 8.73433 6.31479 2.25046 -0.000908 -0.013684 0.025923 10.23046 6.31479 7.09879 0.000908 -0.013684 -0.025923 3.69400 2.01689 3.09474 0.000414 0.007794 0.003900 15.27078 2.01689 6.25450 -0.000414 0.007794 -0.003900 25.21294 5.99098 6.14966 -0.000414 -0.007794 -0.003900 13.63616 5.99098 2.98990 0.000414 -0.007794 0.003900 22.65758 3.21387 2.49846 -0.000913 -0.006082 0.002376 16.19151 3.21387 6.64110 0.000913 -0.006082 -0.002376 6.24936 4.79401 6.74594 0.000913 0.006082 -0.002376 12.71543 4.79401 2.60330 -0.000913 0.006082 0.002376 13.21103 -0.00000 7.63375 -0.001429 0.000000 0.002596 5.75375 -0.00000 1.71549 0.001429 -0.000000 -0.002596 12.23763 -0.00000 8.91062 0.015632 -0.000000 -0.018296 6.72715 -0.00000 0.43862 -0.015632 0.000000 0.018296 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5988005996 eV energy without entropy= -689.5988005996 energy(sigma->0) = -689.59880060 d Force = 0.2481181E-03[-0.172E-03, 0.668E-03] d Energy = 0.4477334E-03-0.200E-03 d Force = 0.9039005E+00[ 0.902E+00, 0.905E+00] d Ewald =-0.8750100E+00 0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1579762E-03 (-0.1844429E-02) number of electron 560.0000010 magnetization augmentation part 35.1006367 magnetization free energy = -0.677189636236E+03 energy without entropy= -0.677189636236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2828366E-04 (-0.4079045E-04) number of electron 560.0000010 magnetization augmentation part 35.1014411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9024 0.9024 free energy = -0.677189664519E+03 energy without entropy= -0.677189664519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4142661E-05 (-0.8698222E-06) number of electron 560.0000010 magnetization augmentation part 35.1014411 magnetization free energy = -0.677189660377E+03 energy without entropy= -0.677189660377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4773 2 -35.4773 3 -35.1175 4 -35.1175 5 -35.0209 6 -35.0209 7 -35.0209 8 -35.0209 9 -39.0826 10 -39.1592 11 -39.0234 12 -39.0234 13 -39.0071 14 -39.0071 15 -39.0071 16 -39.0071 17 -95.1121 18 -95.1121 19 -95.1121 20 -95.1121 21 -94.8392 22 -94.8392 23 -94.8392 24 -94.8392 25 -93.8557 26 -93.8557 27 -93.3352 28 -93.3352 29 -93.2149 30 -93.2149 31 -93.2149 32 -93.2149 33 -74.4008 34 -74.4008 35 -74.4008 36 -74.4008 37 -74.6085 38 -74.6085 39 -74.6085 40 -74.6085 41 -74.5930 42 -74.5930 43 -74.5930 44 -74.5930 45 -74.7922 46 -74.7922 47 -74.7922 48 -74.7922 49 -74.5853 50 -74.5853 51 -74.5853 52 -74.5853 53 -74.4935 54 -74.4935 55 -74.4935 56 -74.4935 57 -74.6892 58 -74.6892 59 -74.6892 60 -74.6892 61 -74.1661 62 -74.1661 63 -74.1661 64 -74.1661 65 -75.1823 66 -75.1823 67 -74.8482 68 -74.8482 69 -75.0743 70 -75.0743 71 -75.0743 72 -75.0743 73 -74.8321 74 -74.8321 75 -74.8321 76 -74.8321 77 -75.2845 78 -75.2845 79 -75.2845 80 -75.2845 81 -75.1107 82 -75.1107 83 -75.1107 84 -75.1107 85 -75.0418 86 -75.0418 87 -38.7031 88 -38.7031 89 -39.0832 90 -39.0832 91 -37.9969 92 -37.9969 93 -38.9335 94 -38.9335 95 -38.2416 96 -38.2416 97 -38.2416 98 -38.2416 99 -38.5416 100 -38.5416 101 -38.5416 102 -38.5416 103 -38.2402 104 -38.2402 105 -38.2402 106 -38.2402 107 -38.4657 108 -38.4657 109 -38.4657 110 -38.4657 111 -39.0429 112 -39.0429 113 -39.0429 114 -39.0429 115 -38.7372 116 -38.7372 117 -38.7372 118 -38.7372 119 -38.6073 120 -38.6073 121 -38.6073 122 -38.6073 123 -38.4558 124 -38.4558 125 -38.4558 126 -38.4558 127 -38.5559 128 -38.5559 129 -38.7093 130 -38.7093 E-fermi : -0.2152 XC(G=0): -8.5555 alpha+bet : -7.7483 Fermi energy: -0.2152194459 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1952 2.00000 2 -28.1952 2.00000 3 -27.8526 2.00000 4 -27.8526 2.00000 5 -27.7513 2.00000 6 -27.7512 2.00000 7 -27.7452 2.00000 8 -27.7451 2.00000 9 -23.5483 2.00000 10 -23.5393 2.00000 11 -23.4827 2.00000 12 -23.4796 2.00000 13 -23.2517 2.00000 14 -23.2459 2.00000 15 -23.1913 2.00000 16 -23.1868 2.00000 17 -20.0617 2.00000 18 -20.0360 2.00000 19 -19.9950 2.00000 20 -19.9719 2.00000 21 -19.9119 2.00000 22 -19.8880 2.00000 23 -19.8813 2.00000 24 -19.8798 2.00000 25 -19.8218 2.00000 26 -19.8026 2.00000 27 -19.7883 2.00000 28 -19.7882 2.00000 29 -19.6922 2.00000 30 -19.6887 2.00000 31 -19.6649 2.00000 32 -19.6575 2.00000 33 -19.6519 2.00000 34 -19.6382 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7.41463 -0.000549 0.000000 -0.020193 10.00173 -0.00000 6.63565 -0.004347 0.000000 0.012121 8.96288 -0.00000 2.71299 0.004347 -0.000000 -0.012121 3.63495 2.73052 6.10332 -0.008769 0.008266 -0.018056 15.32966 2.73052 3.24532 0.008769 0.008266 0.018056 25.27186 5.27726 3.14021 0.008769 -0.008266 0.018056 13.57715 5.27726 5.99822 -0.008769 -0.008266 -0.018056 20.41819 5.82879 1.48416 -0.012630 0.018842 0.010129 18.43082 5.82879 7.65427 0.012630 0.018842 -0.010129 8.48862 2.17898 7.75938 0.012630 -0.018842 -0.010129 10.47599 2.17898 1.58926 -0.012630 -0.018842 0.010129 19.81848 2.19246 6.21813 0.010525 -0.012213 -0.000812 19.03053 2.19246 2.92030 -0.010525 -0.012213 0.000812 9.08833 5.81531 3.02541 -0.010525 0.012213 0.000812 9.87628 5.81531 6.32323 0.010525 0.012213 -0.000812 3.61272 2.99924 3.18094 -0.007858 -0.010659 0.001605 15.35189 2.99924 6.16770 0.007858 -0.010659 -0.001605 25.29408 5.00853 6.06260 0.007858 0.010659 -0.001605 13.55492 5.00853 3.07583 -0.007858 0.010659 0.001605 12.26376 -0.00000 7.92915 0.007262 -0.000000 -0.003523 6.70085 -0.00000 1.41950 -0.007262 0.000000 0.003523 1.72239 -0.00000 2.10358 -0.008850 0.000000 0.002999 17.24222 -0.00000 7.24507 0.008850 -0.000000 -0.002999 0.32756 -0.00000 2.80764 -0.007268 0.000000 -0.010173 18.63705 -0.00000 6.54101 0.007268 -0.000000 0.010173 10.91660 -0.00000 7.03885 -0.002668 0.000000 0.007051 8.04801 -0.00000 2.30980 0.002668 -0.000000 -0.007051 9.40343 -0.00000 7.40158 0.019915 -0.000000 -0.007905 9.56118 -0.00000 1.94706 -0.019915 0.000000 0.007905 4.25030 2.43232 6.84011 0.014148 -0.005535 0.016934 14.71431 2.43232 2.50853 -0.014148 -0.005535 -0.016934 24.65651 5.57545 2.40343 -0.014148 0.005535 -0.016934 14.19250 5.57545 6.73500 0.014148 0.005535 0.016934 3.10839 1.92447 5.86217 0.005373 0.007009 0.011234 15.85622 1.92447 3.48647 -0.005373 0.007009 -0.011234 25.79842 6.08330 3.38136 -0.005373 -0.007009 -0.011234 13.05058 6.08330 5.75707 0.005373 -0.007009 0.011234 21.30773 5.78612 1.05458 0.005398 0.005090 0.010301 17.54128 5.78612 8.08385 -0.005398 0.005090 -0.010301 7.59908 2.22165 8.18896 -0.005398 -0.005090 -0.010301 11.36553 2.22165 1.15969 0.005398 -0.005090 0.010301 20.59942 6.27318 2.34911 0.009014 -0.013727 -0.023180 18.24959 6.27318 6.78932 -0.009014 -0.013727 0.023180 8.30739 1.73459 6.89443 -0.009014 0.013727 0.023180 10.65722 1.73459 2.45421 0.009014 0.013727 -0.023180 20.48690 2.13172 5.51095 -0.008665 0.013584 -0.001559 18.36211 2.13172 3.62748 0.008665 0.013584 0.001559 8.41991 5.87606 3.73259 0.008665 -0.013584 0.001559 10.54470 5.87606 5.61606 -0.008665 -0.013584 -0.001559 20.17273 1.69316 6.99285 0.003476 0.010533 -0.021756 18.67627 1.69316 2.14558 -0.003476 0.010533 0.021756 8.73407 6.31461 2.25068 -0.003476 -0.010533 0.021756 10.23054 6.31461 7.09796 0.003476 -0.010533 -0.021756 3.69399 2.01676 3.09473 0.000386 0.005771 0.003559 15.27063 2.01676 6.25391 -0.000386 0.005771 -0.003559 25.21282 5.99101 6.14880 -0.000386 -0.005771 -0.003559 13.63618 5.99101 2.98963 0.000386 -0.005771 0.003559 22.65741 3.21356 2.49794 0.000070 -0.006249 0.002673 16.19159 3.21356 6.64049 -0.000070 -0.006249 -0.002673 6.24940 4.79421 6.74560 -0.000070 0.006249 -0.002673 12.71522 4.79421 2.60304 0.000070 0.006249 0.002673 13.21123 -0.00000 7.63303 -0.001642 0.000000 0.002968 5.75338 -0.00000 1.71561 0.001642 -0.000000 -0.002968 12.23801 -0.00000 8.91007 0.015083 -0.000000 -0.017559 6.72660 -0.00000 0.43857 -0.015083 0.000000 0.017559 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5990375780 eV energy without entropy= -689.5990375780 energy(sigma->0) = -689.59903758 d Force = 0.2525781E-03[ 0.231E-03, 0.274E-03] d Energy = 0.2369784E-03 0.156E-04 d Force = 0.4301014E+00[ 0.430E+00, 0.430E+00] d Ewald = 0.5729955E+00-0.143E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000237 1 .order -0.000244 -0.000264 -0.000225 (g-gl).g = 0.289E-02 g.g = 0.294E-02 gl.gl = 0.126E-02 g(Force) = 0.278E-02 g(Stress)= 0.163E-03 ortho = 0.426E-04 gamma = 2.28909 trial = 0.08700 opt step = 0.34798 (harmonic = 0.57868) maximal distance =0.00227450 next E = -689.599680 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.8828931E-03 (-0.1657763E-01) number of electron 560.0000010 magnetization augmentation part 35.0986278 magnetization free energy = -0.677188781626E+03 energy without entropy= -0.677188781626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2764417E-03 (-0.3703680E-03) number of electron 560.0000010 magnetization augmentation part 35.1007458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 0.9026 free energy = -0.677189058068E+03 energy without entropy= -0.677189058068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2867023E-04 (-0.8247142E-05) number of electron 560.0000010 magnetization augmentation part 35.1008101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.1404 1.7330 free energy = -0.677189029398E+03 energy without entropy= -0.677189029398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1025671E-04 (-0.5413807E-05) number of electron 560.0000010 magnetization augmentation part 35.1003194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.2235 0.9891 0.9572 free energy = -0.677189019141E+03 energy without entropy= -0.677189019141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7805138E-06 (-0.8965859E-06) number of electron 560.0000010 magnetization augmentation part 35.1003194 magnetization free energy = -0.677189019921E+03 energy without entropy= -0.677189019921E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4755 2 -35.4755 3 -35.1156 4 -35.1156 5 -35.0197 6 -35.0197 7 -35.0197 8 -35.0197 9 -39.0817 10 -39.1552 11 -39.0201 12 -39.0201 13 -39.0078 14 -39.0078 15 -39.0078 16 -39.0078 17 -95.1135 18 -95.1135 19 -95.1135 20 -95.1135 21 -94.8400 22 -94.8400 23 -94.8400 24 -94.8400 25 -93.8544 26 -93.8544 27 -93.3331 28 -93.3331 29 -93.2154 30 -93.2154 31 -93.2154 32 -93.2154 33 -74.4035 34 -74.4035 35 -74.4035 36 -74.4035 37 -74.6103 38 -74.6103 39 -74.6103 40 -74.6103 41 -74.5964 42 -74.5964 43 -74.5964 44 -74.5964 45 -74.7928 46 -74.7928 47 -74.7928 48 -74.7928 49 -74.5827 50 -74.5827 51 -74.5827 52 -74.5827 53 -74.4968 54 -74.4968 55 -74.4968 56 -74.4968 57 -74.6854 58 -74.6854 59 -74.6854 60 -74.6854 61 -74.1635 62 -74.1635 63 -74.1635 64 -74.1635 65 -75.1819 66 -75.1819 67 -74.8508 68 -74.8508 69 -75.0714 70 -75.0714 71 -75.0714 72 -75.0714 73 -74.8334 74 -74.8334 75 -74.8334 76 -74.8334 77 -75.2860 78 -75.2860 79 -75.2860 80 -75.2860 81 -75.1083 82 -75.1083 83 -75.1083 84 -75.1083 85 -75.0411 86 -75.0411 87 -38.7004 88 -38.7004 89 -39.0842 90 -39.0842 91 -37.9978 92 -37.9978 93 -38.9396 94 -38.9396 95 -38.2340 96 -38.2340 97 -38.2340 98 -38.2340 99 -38.5397 100 -38.5397 101 -38.5397 102 -38.5397 103 -38.2386 104 -38.2386 105 -38.2386 106 -38.2386 107 -38.4690 108 -38.4689 109 -38.4690 110 -38.4689 111 -39.0457 112 -39.0457 113 -39.0457 114 -39.0457 115 -38.7437 116 -38.7437 117 -38.7437 118 -38.7437 119 -38.6065 120 -38.6065 121 -38.6065 122 -38.6065 123 -38.4536 124 -38.4537 125 -38.4536 126 -38.4537 127 -38.5540 128 -38.5540 129 -38.7097 130 -38.7097 E-fermi : -0.2152 XC(G=0): -8.5558 alpha+bet : -7.7487 Fermi energy: -0.2151672979 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1934 2.00000 2 -28.1933 2.00000 3 -27.8507 2.00000 4 -27.8506 2.00000 5 -27.7500 2.00000 6 -27.7500 2.00000 7 -27.7439 2.00000 8 -27.7438 2.00000 9 -23.5460 2.00000 10 -23.5370 2.00000 11 -23.4803 2.00000 12 -23.4773 2.00000 13 -23.2502 2.00000 14 -23.2445 2.00000 15 -23.1899 2.00000 16 -23.1853 2.00000 17 -20.0640 2.00000 18 -20.0382 2.00000 19 -19.9985 2.00000 20 -19.9751 2.00000 21 -19.9119 2.00000 22 -19.8887 2.00000 23 -19.8794 2.00000 24 -19.8774 2.00000 25 -19.8222 2.00000 26 -19.8027 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2.00000 77 -11.3846 2.00000 78 -11.3807 2.00000 79 -11.3556 2.00000 80 -11.3517 2.00000 81 -11.3472 2.00000 82 -11.3463 2.00000 83 -11.3253 2.00000 84 -11.3195 2.00000 85 -11.2956 2.00000 86 -11.2915 2.00000 87 -11.2660 2.00000 88 -11.2623 2.00000 89 -11.2403 2.00000 90 -11.2369 2.00000 91 -11.2355 2.00000 92 -11.2355 2.00000 93 -11.2245 2.00000 94 -11.2229 2.00000 95 -9.5841 2.00000 96 -9.4137 2.00000 97 -9.3796 2.00000 98 -9.2304 2.00000 99 -9.2096 2.00000 100 -8.9907 2.00000 101 -8.9846 2.00000 102 -8.8313 2.00000 103 -8.1117 2.00000 104 -7.9799 2.00000 105 -7.9019 2.00000 106 -7.8502 2.00000 107 -7.8327 2.00000 108 -7.8166 2.00000 109 -7.7601 2.00000 110 -7.7400 2.00000 111 -7.7267 2.00000 112 -7.6321 2.00000 113 -7.6317 2.00000 114 -7.5981 2.00000 115 -7.5806 2.00000 116 -7.5584 2.00000 117 -7.5281 2.00000 118 -7.4946 2.00000 119 -7.4543 2.00000 120 -7.4455 2.00000 121 -7.3955 2.00000 122 -7.3126 2.00000 123 -7.3085 2.00000 124 -7.1922 2.00000 125 -7.1206 2.00000 126 -7.1078 2.00000 127 -7.0846 2.00000 128 -7.0072 2.00000 129 -6.9040 2.00000 130 -6.8671 2.00000 131 -6.7676 2.00000 132 -6.7607 2.00000 133 -6.7278 2.00000 134 -6.7113 2.00000 135 -6.6651 2.00000 136 -6.6220 2.00000 137 -6.5131 2.00000 138 -6.5019 2.00000 139 -6.4951 2.00000 140 -6.3774 2.00000 141 -6.3615 2.00000 142 -6.3533 2.00000 143 -6.2298 2.00000 144 -6.2218 2.00000 145 -6.0764 2.00000 146 -6.0737 2.00000 147 -5.8850 2.00000 148 -5.8451 2.00000 149 -5.4814 2.00000 150 -5.4436 2.00000 151 -5.3096 2.00000 152 -5.2895 2.00000 153 -5.0785 2.00000 154 -5.0335 2.00000 155 -5.0174 2.00000 156 -4.9627 2.00000 157 -4.9567 2.00000 158 -4.7968 2.00000 159 -4.6996 2.00000 160 -4.6797 2.00000 161 -4.6754 2.00000 162 -4.5672 2.00000 163 -4.5615 2.00000 164 -4.5108 2.00000 165 -4.4621 2.00000 166 -4.4334 2.00000 167 -4.2776 2.00000 168 -4.2629 2.00000 169 -3.9219 2.00000 170 -3.8419 2.00000 171 -3.8190 2.00000 172 -3.7777 2.00000 173 -3.7445 2.00000 174 -3.7178 2.00000 175 -3.6405 2.00000 176 -3.6076 2.00000 177 -3.5950 2.00000 178 -3.5681 2.00000 179 -3.5291 2.00000 180 -3.4792 2.00000 181 -3.3916 2.00000 182 -3.3855 2.00000 183 -3.3822 2.00000 184 -3.3614 2.00000 185 -3.3205 2.00000 186 -3.3057 2.00000 187 -3.2791 2.00000 188 -3.2491 2.00000 189 -3.2481 2.00000 190 -3.2234 2.00000 191 -3.1655 2.00000 192 -3.1195 2.00000 193 -3.0971 2.00000 194 -3.0764 2.00000 195 -3.0411 2.00000 196 -2.9692 2.00000 197 -2.9654 2.00000 198 -2.9468 2.00000 199 -2.9342 2.00000 200 -2.8767 2.00000 201 -2.8628 2.00000 202 -2.7887 2.00000 203 -2.7251 2.00000 204 -2.7187 2.00000 205 -2.7067 2.00000 206 -2.6789 2.00000 207 -2.6601 2.00000 208 -2.6412 2.00000 209 -2.5356 2.00000 210 -2.5183 2.00000 211 -2.4249 2.00000 212 -2.3924 2.00000 213 -2.3799 2.00000 214 -2.3746 2.00000 215 -2.3061 2.00000 216 -2.2979 2.00000 217 -2.2901 2.00000 218 -2.2330 2.00000 219 -2.1971 2.00000 220 -2.1359 2.00000 221 -2.0687 2.00000 222 -2.0625 2.00000 223 -2.0476 2.00000 224 -1.9228 2.00000 225 -1.9180 2.00000 226 -1.9006 2.00000 227 -1.8881 2.00000 228 -1.8698 2.00000 229 -1.6824 2.00000 230 -1.6781 2.00000 231 -1.6647 2.00000 232 -1.6502 2.00000 233 -1.6153 2.00000 234 -1.6096 2.00000 235 -1.5396 2.00000 236 -1.5099 2.00000 237 -1.4136 2.00000 238 -1.4133 2.00000 239 -1.3969 2.00000 240 -1.3388 2.00000 241 -1.3043 2.00000 242 -1.2992 2.00000 243 -1.2973 2.00000 244 -1.2916 2.00000 245 -1.2612 2.00000 246 -1.2164 2.00000 247 -1.2106 2.00000 248 -1.1886 2.00000 249 -1.1880 2.00000 250 -1.1605 2.00000 251 -1.1307 2.00000 252 -1.0994 2.00000 253 -1.0959 2.00000 254 -1.0673 2.00000 255 -1.0671 2.00000 256 -1.0511 2.00000 257 -1.0316 2.00000 258 -1.0193 2.00000 259 -1.0173 2.00000 260 -1.0010 2.00000 261 -0.9758 2.00000 262 -0.9726 2.00000 263 -0.9653 2.00000 264 -0.9622 2.00000 265 -0.9597 2.00000 266 -0.9477 2.00000 267 -0.8902 2.00000 268 -0.8792 2.00000 269 -0.8569 2.00000 270 -0.8405 2.00000 271 -0.7974 2.00000 272 -0.7961 2.00000 273 -0.7935 2.00000 274 -0.7713 2.00000 275 -0.6959 2.00000 276 -0.6931 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0.000367 -0.001154 0.002730 15.27015 2.01637 6.25213 -0.000367 -0.001154 -0.002730 25.21247 5.99110 6.14624 -0.000367 0.001154 -0.002730 13.63626 5.99110 2.98882 0.000367 0.001154 0.002730 22.65690 3.21264 2.49637 0.003110 -0.007217 0.003736 16.19183 3.21264 6.63869 -0.003110 -0.007217 -0.003736 6.24951 4.79483 6.74458 -0.003110 0.007217 -0.003736 12.71458 4.79483 2.60226 0.003110 0.007217 0.003736 13.21184 -0.00000 7.63087 -0.001914 0.000000 0.003518 5.75225 -0.00000 1.71596 0.001914 -0.000000 -0.003518 12.23915 -0.00000 8.90841 0.014236 -0.000000 -0.015783 6.72494 -0.00000 0.43842 -0.014236 0.000000 0.015783 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5995060302 eV energy without entropy= -689.5995060302 energy(sigma->0) = -689.59950603 d Force = 0.4977806E-03[ 0.303E-03, 0.693E-03] d Energy = 0.4684522E-03 0.293E-04 d Force = 0.1289442E+01[ 0.129E+01, 0.129E+01] d Ewald = 0.1718147E+01-0.429E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3377561E-02 (-0.6679691E-01) number of electron 560.0000010 magnetization augmentation part 35.0949823 magnetization free energy = -0.677185641580E+03 energy without entropy= -0.677185641580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1169369E-02 (-0.1526781E-02) number of electron 560.0000010 magnetization augmentation part 35.0991316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8891 0.8891 free energy = -0.677186810949E+03 energy without entropy= -0.677186810949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1140510E-03 (-0.3133576E-04) number of electron 560.0000010 magnetization augmentation part 35.0991594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 1.1328 1.7355 free energy = -0.677186696898E+03 energy without entropy= -0.677186696898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4476424E-04 (-0.2189038E-04) number of electron 560.0000010 magnetization augmentation part 35.0981489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.2196 0.9962 0.9485 free energy = -0.677186652134E+03 energy without entropy= -0.677186652134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2331079E-05 (-0.4222765E-05) number of electron 560.0000010 magnetization augmentation part 35.0981489 magnetization free energy = -0.677186654465E+03 energy without entropy= -0.677186654465E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4718 2 -35.4718 3 -35.1116 4 -35.1116 5 -35.0168 6 -35.0168 7 -35.0168 8 -35.0168 9 -39.0802 10 -39.1478 11 -39.0142 12 -39.0142 13 -39.0089 14 -39.0089 15 -39.0089 16 -39.0089 17 -95.1154 18 -95.1154 19 -95.1154 20 -95.1154 21 -94.8409 22 -94.8409 23 -94.8409 24 -94.8409 25 -93.8523 26 -93.8523 27 -93.3286 28 -93.3286 29 -93.2164 30 -93.2164 31 -93.2164 32 -93.2164 33 -74.4084 34 -74.4084 35 -74.4084 36 -74.4084 37 -74.6133 38 -74.6133 39 -74.6133 40 -74.6133 41 -74.6035 42 -74.6035 43 -74.6035 44 -74.6035 45 -74.7935 46 -74.7935 47 -74.7935 48 -74.7935 49 -74.5772 50 -74.5772 51 -74.5772 52 -74.5772 53 -74.5036 54 -74.5036 55 -74.5036 56 -74.5036 57 -74.6774 58 -74.6774 59 -74.6774 60 -74.6774 61 -74.1579 62 -74.1579 63 -74.1579 64 -74.1579 65 -75.1811 66 -75.1811 67 -74.8557 68 -74.8557 69 -75.0663 70 -75.0663 71 -75.0663 72 -75.0663 73 -74.8354 74 -74.8354 75 -74.8354 76 -74.8354 77 -75.2888 78 -75.2888 79 -75.2888 80 -75.2888 81 -75.1036 82 -75.1036 83 -75.1036 84 -75.1036 85 -75.0393 86 -75.0393 87 -38.6948 88 -38.6948 89 -39.0858 90 -39.0858 91 -37.9993 92 -37.9993 93 -38.9517 94 -38.9517 95 -38.2194 96 -38.2194 97 -38.2194 98 -38.2194 99 -38.5352 100 -38.5352 101 -38.5352 102 -38.5352 103 -38.2345 104 -38.2345 105 -38.2345 106 -38.2345 107 -38.4758 108 -38.4758 109 -38.4758 110 -38.4758 111 -39.0519 112 -39.0520 113 -39.0519 114 -39.0520 115 -38.7562 116 -38.7561 117 -38.7562 118 -38.7561 119 -38.6058 120 -38.6058 121 -38.6058 122 -38.6058 123 -38.4497 124 -38.4498 125 -38.4497 126 -38.4498 127 -38.5510 128 -38.5510 129 -38.7098 130 -38.7098 E-fermi : -0.2148 XC(G=0): -8.5565 alpha+bet : -7.7496 Fermi energy: -0.2148304425 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1897 2.00000 2 -28.1897 2.00000 3 -27.8467 2.00000 4 -27.8466 2.00000 5 -27.7472 2.00000 6 -27.7472 2.00000 7 -27.7411 2.00000 8 -27.7411 2.00000 9 -23.5411 2.00000 10 -23.5321 2.00000 11 -23.4751 2.00000 12 -23.4720 2.00000 13 -23.2469 2.00000 14 -23.2412 2.00000 15 -23.1865 2.00000 16 -23.1819 2.00000 17 -20.0684 2.00000 18 -20.0426 2.00000 19 -20.0054 2.00000 20 -19.9816 2.00000 21 -19.9121 2.00000 22 -19.8900 2.00000 23 -19.8758 2.00000 24 -19.8728 2.00000 25 -19.8228 2.00000 26 -19.8029 2.00000 27 -19.7842 2.00000 28 -19.7836 2.00000 29 -19.6809 2.00000 30 -19.6758 2.00000 31 -19.6649 2.00000 32 -19.6595 2.00000 33 -19.6515 2.00000 34 -19.6286 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0.00000 285 6.2335 0.00000 286 6.3996 0.00000 287 6.4586 0.00000 288 6.5132 0.00000 289 6.6559 0.00000 290 6.7466 0.00000 291 6.8547 0.00000 292 6.9421 0.00000 293 7.0019 0.00000 294 7.0376 0.00000 295 7.1731 0.00000 296 7.1860 0.00000 297 7.1879 0.00000 298 7.2851 0.00000 299 7.4008 0.00000 300 7.4953 0.00000 301 7.5186 0.00000 302 7.5210 0.00000 303 7.6050 0.00000 304 7.6102 0.00000 305 7.6121 0.00000 306 7.6276 0.00000 307 7.6508 0.00000 308 7.7479 0.00000 309 7.7720 0.00000 310 7.8167 0.00000 311 7.8466 0.00000 312 7.8518 0.00000 313 7.8822 0.00000 314 7.9684 0.00000 315 7.9705 0.00000 316 7.9712 0.00000 317 8.0157 0.00000 318 8.0173 0.00000 319 8.0451 0.00000 320 8.0858 0.00000 321 8.1001 0.00000 322 8.1243 0.00000 323 8.1676 0.00000 324 8.2413 0.00000 325 8.2797 0.00000 326 8.2800 0.00000 327 8.2989 0.00000 328 8.3244 0.00000 329 8.3917 0.00000 330 8.4442 0.00000 331 8.4779 0.00000 332 8.5101 0.00000 333 8.5325 0.00000 334 8.5368 0.00000 335 8.5395 0.00000 336 8.5900 0.00000 337 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5.99126 2.98720 0.000303 0.014719 0.001029 22.65587 3.21078 2.49323 0.009050 -0.009065 0.005784 16.19230 3.21078 6.63507 -0.009050 -0.009065 -0.005784 6.24974 4.79606 6.74254 -0.009050 0.009065 -0.005784 12.71330 4.79606 2.60069 0.009050 0.009065 0.005784 13.21304 -0.00000 7.62656 -0.002609 0.000000 0.004805 5.75000 -0.00000 1.71667 0.002609 -0.000000 -0.004805 12.24143 -0.00000 8.90510 0.012504 -0.000000 -0.011434 6.72161 -0.00000 0.43813 -0.012504 0.000000 0.011434 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5993486530 eV energy without entropy= -689.5993486530 energy(sigma->0) = -689.59934865 d Force =-0.1347300E-03[-0.875E-03, 0.605E-03] d Energy =-0.1573772E-03 0.226E-04 d Force = 0.2575143E+01[ 0.257E+01, 0.258E+01] d Ewald = 0.3432590E+01-0.857E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1263739E-02 (-0.2499297E-01) number of electron 560.0000010 magnetization augmentation part 35.1018330 magnetization free energy = -0.677187915873E+03 energy without entropy= -0.677187915873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4261356E-03 (-0.5599300E-03) number of electron 560.0000010 magnetization augmentation part 35.0993314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 0.8878 free energy = -0.677188342008E+03 energy without entropy= -0.677188342008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4560535E-04 (-0.1250725E-04) number of electron 560.0000010 magnetization augmentation part 35.0991575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 1.1566 1.6794 free energy = -0.677188296403E+03 energy without entropy= -0.677188296403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1962215E-04 (-0.8293305E-05) number of electron 560.0000010 magnetization augmentation part 35.0997492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 2.1749 1.0244 0.9284 free energy = -0.677188276781E+03 energy without entropy= -0.677188276781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.9979485E-06 (-0.1368169E-05) number of electron 560.0000010 magnetization augmentation part 35.0997492 magnetization free energy = -0.677188275783E+03 energy without entropy= -0.677188275783E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4733 2 -35.4733 3 -35.1131 4 -35.1131 5 -35.0179 6 -35.0179 7 -35.0179 8 -35.0179 9 -39.0821 10 -39.1521 11 -39.0171 12 -39.0171 13 -39.0092 14 -39.0092 15 -39.0092 16 -39.0092 17 -95.1141 18 -95.1141 19 -95.1141 20 -95.1141 21 -94.8400 22 -94.8400 23 -94.8400 24 -94.8400 25 -93.8529 26 -93.8529 27 -93.3305 28 -93.3305 29 -93.2154 30 -93.2154 31 -93.2154 32 -93.2154 33 -74.4054 34 -74.4054 35 -74.4054 36 -74.4054 37 -74.6117 38 -74.6117 39 -74.6117 40 -74.6117 41 -74.6000 42 -74.6000 43 -74.6000 44 -74.6000 45 -74.7935 46 -74.7935 47 -74.7935 48 -74.7935 49 -74.5804 50 -74.5804 51 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6.74379 -0.005543 0.008093 -0.004598 12.71408 4.79531 2.60165 0.005543 0.008093 0.004598 13.21231 -0.00000 7.62920 -0.001772 0.000000 0.003833 5.75138 -0.00000 1.71624 0.001772 -0.000000 -0.003833 12.24004 -0.00000 8.90713 0.013891 -0.000000 -0.013436 6.72365 -0.00000 0.43831 -0.013891 0.000000 0.013436 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5996207046 eV energy without entropy= -689.5996207046 energy(sigma->0) = -689.59962070 d Force = 0.2465747E-03[-0.421E-04, 0.535E-03] d Energy = 0.2720516E-03-0.255E-04 d Force =-0.1575454E+01[-0.158E+01,-0.157E+01] d Ewald =-0.2099727E+01 0.524E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2315492E-03 (-0.3938153E-02) number of electron 560.0000010 magnetization augmentation part 35.0993739 magnetization free energy = -0.677188508330E+03 energy without entropy= -0.677188508330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7544641E-04 (-0.8994478E-04) number of electron 560.0000010 magnetization augmentation part 35.0993325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9334 0.9334 free energy = -0.677188583776E+03 energy without entropy= -0.677188583776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.7298659E-05 (-0.1767135E-05) number of electron 560.0000010 magnetization augmentation part 35.0993325 magnetization free energy = -0.677188576478E+03 energy without entropy= -0.677188576478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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10179.58720 0.06711 -0.00074 -15.63875 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.95264 -14.97269 -13.66944 0.00000 -0.00000 0.45331 ------------------------------------------------------------------------------------- Total 0.07984 0.26776 0.07251 0.00000 -0.00000 -0.03811 in kB 0.08414 0.28217 0.07641 0.00000 -0.00000 -0.04017 external pressure = 0.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1520.36 direct lattice vectors reciprocal lattice vectors 19.884991708 -0.000000000 -0.213763733 0.050341357 -0.062443310 0.004853369 9.942495859 8.007262949 -0.106881867 0.000000000 0.124886619 0.000000000 -0.921521322 0.000000000 9.558440261 0.001125828 -0.000000000 0.104728120 length of vectors 19.886140655 12.766397596 9.602759070 0.080355301 0.124886619 0.104734171 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 13.43164 -0.00000 3.87263 0.001368 -0.000000 -0.001724 5.53183 -0.00000 5.47205 -0.001368 0.000000 0.001724 2.93033 -0.00000 8.84508 0.003675 -0.000000 0.004290 16.03314 -0.00000 0.49960 -0.003675 0.000000 -0.004290 22.99179 4.93089 7.78688 0.002656 -0.001017 0.001805 15.85667 4.93089 1.34404 -0.002656 -0.001017 -0.001805 5.91417 3.07637 1.45092 -0.002656 0.001017 -0.001805 13.04930 3.07637 7.89376 0.002656 0.001017 0.001805 9.48174 -0.00000 4.67234 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51049 4.00363 4.72578 0.000000 -0.000000 0.000000 14.45298 4.00363 4.61890 0.000000 -0.000000 0.000000 19.69369 4.00998 2.14525 -0.017572 -0.012259 0.007269 19.15477 4.00998 6.98566 0.017572 -0.012259 -0.007269 9.21228 3.99729 7.09254 0.017572 0.012259 -0.007269 9.75119 3.99729 2.25213 -0.017572 0.012259 0.007269 21.32009 5.26656 4.71181 0.019892 0.003554 -0.004363 17.52837 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0.011767 -0.009163 18.36273 2.13471 3.62682 -0.002363 0.011767 0.009163 8.42023 5.87255 3.73370 -0.002363 -0.011767 0.009163 10.54324 5.87255 5.61098 0.002363 -0.011767 -0.009163 20.17376 1.69369 6.98558 0.017659 -0.004945 -0.000968 18.67470 1.69369 2.14534 -0.017659 -0.004945 0.000968 8.73221 6.31357 2.25222 -0.017659 0.004945 0.000968 10.23126 6.31357 7.09246 0.017659 0.004945 -0.000968 3.69389 2.01586 3.09473 -0.000268 -0.004205 0.002095 15.26958 2.01586 6.24995 0.000268 -0.004205 -0.002095 25.21207 5.99140 6.14306 0.000268 0.004205 -0.002095 13.63639 5.99140 2.98785 -0.000268 0.004205 0.002095 22.65635 3.21148 2.49446 0.000587 -0.006674 0.001701 16.19211 3.21148 6.63645 -0.000587 -0.006674 -0.001701 6.24962 4.79578 6.74333 -0.000587 0.006674 -0.001701 12.71385 4.79578 2.60134 0.000587 0.006674 0.001701 13.21260 -0.00000 7.62828 -0.000286 0.000000 0.002882 5.75087 -0.00000 1.71639 0.000286 -0.000000 -0.002882 12.24072 -0.00000 8.90632 0.012208 -0.000000 -0.011958 6.72275 -0.00000 0.43836 -0.012208 0.000000 0.011958 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5999362403 eV energy without entropy= -689.5999362403 energy(sigma->0) = -689.59993624 d Force = 0.3161060E-03[ 0.276E-03, 0.356E-03] d Energy = 0.3155357E-03 0.570E-06 d Force = 0.7826539E+00[ 0.782E+00, 0.783E+00] d Ewald = 0.6994110E+00 0.832E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000316 1 .order -0.000319 -0.000358 -0.000281 (g-gl).g = 0.204E-02 g.g = 0.195E-02 gl.gl = 0.294E-02 g(Force) = 0.189E-02 g(Stress)= 0.575E-04 ortho = 0.632E-04 gamma = 0.69266 trial = 0.17972 opt step = 0.71889 (harmonic = 0.83718) maximal distance =0.00373645 next E = -689.600454 (d E = -0.00083) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1955184E-03 (-0.3519672E-01) number of electron 560.0000009 magnetization augmentation part 35.0982912 magnetization free energy = -0.677188388258E+03 energy without entropy= -0.677188388258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6840727E-03 (-0.8018484E-03) number of electron 560.0000009 magnetization augmentation part 35.0982217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 0.9681 free energy = -0.677189072331E+03 energy without entropy= -0.677189072331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5372017E-04 (-0.1666197E-04) number of electron 560.0000009 magnetization augmentation part 35.0972366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 1.0648 2.0106 free energy = -0.677189018611E+03 energy without entropy= -0.677189018611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1449743E-04 (-0.1174092E-04) number of electron 560.0000009 magnetization augmentation part 35.0969884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 2.3458 0.9785 0.9785 free energy = -0.677189004113E+03 energy without entropy= -0.677189004113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8480274E-06 (-0.1745474E-05) number of electron 560.0000009 magnetization augmentation part 35.0969884 magnetization free energy = -0.677189004961E+03 energy without entropy= -0.677189004961E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4739 2 -35.4739 3 -35.1155 4 -35.1155 5 -35.0195 6 -35.0195 7 -35.0195 8 -35.0195 9 -39.0782 10 -39.1525 11 -39.0190 12 -39.0190 13 -39.0060 14 -39.0060 15 -39.0060 16 -39.0060 17 -95.1159 18 -95.1159 19 -95.1159 20 -95.1159 21 -94.8413 22 -94.8413 23 -94.8413 24 -94.8413 25 -93.8538 26 -93.8538 27 -93.3280 28 -93.3280 29 -93.2170 30 -93.2171 31 -93.2170 32 -93.2171 33 -74.4012 34 -74.4012 35 -74.4012 36 -74.4012 37 -74.6111 38 -74.6111 39 -74.6111 40 -74.6111 41 -74.5966 42 -74.5966 43 -74.5966 44 -74.5966 45 -74.7920 46 -74.7920 47 -74.7920 48 -74.7920 49 -74.5803 50 -74.5803 51 -74.5803 52 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0.015601 0.002849 0.007098 12.71317 4.79721 2.60042 -0.015601 0.002849 -0.007098 13.21350 -0.00000 7.62554 0.005128 -0.000000 -0.000902 5.74934 -0.00000 1.71685 -0.005128 0.000000 0.000902 12.24279 -0.00000 8.90389 0.008522 -0.000000 -0.008343 6.72005 -0.00000 0.43851 -0.008522 0.000000 0.008343 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6004060432 eV energy without entropy= -689.6004060432 energy(sigma->0) = -689.60040604 d Force = 0.4738214E-03[ 0.119E-03, 0.829E-03] d Energy = 0.4698029E-03 0.402E-05 d Force = 0.2345204E+01[ 0.234E+01, 0.235E+01] d Ewald = 0.2095459E+01 0.250E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.4459150E-03 (-0.4284355E-02) number of electron 560.0000009 magnetization augmentation part 35.0974284 magnetization free energy = -0.677189450028E+03 energy without entropy= -0.677189450028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8676685E-04 (-0.9677185E-04) number of electron 560.0000009 magnetization augmentation part 35.0970872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9430 0.9430 free energy = -0.677189536795E+03 energy without entropy= -0.677189536795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.5247828E-05 (-0.1491392E-05) number of electron 560.0000009 magnetization augmentation part 35.0970872 magnetization free energy = -0.677189531547E+03 energy without entropy= -0.677189531547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4741 2 -35.4741 3 -35.1157 4 -35.1157 5 -35.0197 6 -35.0197 7 -35.0197 8 -35.0197 9 -39.0781 10 -39.1527 11 -39.0190 12 -39.0190 13 -39.0066 14 -39.0066 15 -39.0066 16 -39.0066 17 -95.1156 18 -95.1156 19 -95.1156 20 -95.1156 21 -94.8412 22 -94.8412 23 -94.8412 24 -94.8412 25 -93.8545 26 -93.8545 27 -93.3273 28 -93.3273 29 -93.2171 30 -93.2171 31 -93.2171 32 -93.2171 33 -74.4020 34 -74.4020 35 -74.4020 36 -74.4020 37 -74.6110 38 -74.6110 39 -74.6110 40 -74.6110 41 -74.5967 42 -74.5967 43 -74.5967 44 -74.5967 45 -74.7919 46 -74.7919 47 -74.7919 48 -74.7919 49 -74.5803 50 -74.5803 51 -74.5803 52 -74.5803 53 -74.4956 54 -74.4956 55 -74.4956 56 -74.4956 57 -74.6876 58 -74.6876 59 -74.6876 60 -74.6876 61 -74.1700 62 -74.1700 63 -74.1700 64 -74.1700 65 -75.1832 66 -75.1832 67 -74.8548 68 -74.8548 69 -75.0716 70 -75.0716 71 -75.0716 72 -75.0716 73 -74.8339 74 -74.8339 75 -74.8339 76 -74.8339 77 -75.2908 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----------------------------------------------------------------------------------- 13.43118 -0.00000 3.87067 0.001821 -0.000000 -0.002683 5.53174 -0.00000 5.47095 -0.001821 0.000000 0.002683 2.92974 -0.00000 8.84542 0.003594 -0.000000 0.003940 16.03317 -0.00000 0.49620 -0.003594 0.000000 -0.003940 22.99219 4.93042 7.78334 0.001470 0.000102 0.001810 15.85661 4.93042 1.34159 -0.001470 0.000102 -0.001810 5.91367 3.07700 1.44994 -0.001470 -0.000102 -0.001810 13.04924 3.07700 7.89169 0.001470 -0.000102 0.001810 9.48146 -0.00000 4.67081 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50998 4.00371 4.72499 0.000000 0.000000 -0.000000 14.45293 4.00371 4.61664 0.000000 0.000000 -0.000000 19.69437 4.00963 2.14192 -0.015683 -0.006833 0.007425 19.15442 4.00963 6.98301 0.015683 -0.006833 -0.007425 9.21148 3.99780 7.09135 0.015683 0.006833 -0.007425 9.75143 3.99780 2.25027 -0.015683 0.006833 0.007425 21.32069 5.26668 4.70908 -0.006745 0.002595 0.002784 17.52811 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0.028181 20.91469 4.15638 3.81864 0.016639 0.015072 0.021469 17.93411 4.15638 5.30629 -0.016639 0.015072 -0.021469 7.99117 3.85105 5.41464 -0.016639 -0.015072 -0.021469 10.97175 3.85105 3.92698 0.016639 -0.015072 0.021469 20.73834 5.08286 6.05321 0.005745 0.018935 -0.026712 18.11046 5.08286 3.07172 -0.005745 0.018935 0.026712 8.16751 2.92456 3.18007 -0.005745 -0.018935 0.026712 10.79540 2.92456 6.16156 0.005745 -0.018935 -0.026712 20.87728 6.57895 4.11581 0.000987 -0.027108 0.020042 17.97152 6.57895 5.00912 -0.000987 -0.027108 -0.020042 8.02858 1.42848 5.11747 -0.000987 0.027108 -0.020042 10.93434 1.42848 4.22416 0.000987 0.027108 0.020042 20.37369 1.44760 8.85406 0.000257 0.012095 0.004019 18.47511 1.44760 0.27087 -0.000257 0.012095 -0.004019 8.53216 6.55983 0.37922 -0.000257 -0.012095 -0.004019 10.43075 6.55983 8.96240 0.000257 -0.012095 0.004019 21.28244 2.94608 1.25230 -0.002537 -0.001748 -0.019206 17.56636 2.94608 7.87263 0.002537 -0.001748 0.019206 7.62342 5.06135 7.98098 0.002537 0.001748 0.019206 11.33949 5.06135 1.36065 -0.002537 0.001748 -0.019206 22.80788 5.34012 4.81424 -0.007673 -0.006785 -0.006500 16.04092 5.34012 4.31069 0.007673 -0.006785 0.006500 6.09798 2.66731 4.41903 0.007673 0.006785 0.006500 12.86493 2.66731 4.92259 -0.007673 0.006785 -0.006500 3.40021 2.68831 0.10722 0.014801 0.005263 -0.007617 15.56270 2.68831 9.23440 -0.014801 0.005263 0.007617 25.50564 5.31911 9.12605 -0.014801 -0.005263 0.007617 13.34316 5.31911 -0.00112 0.014801 -0.005263 -0.007617 0.75200 -0.00000 1.93407 -0.021847 0.000000 -0.017161 18.21091 -0.00000 7.40755 0.021847 -0.000000 0.017161 10.00053 -0.00000 6.63200 -0.009231 0.000000 0.004851 8.96238 -0.00000 2.70963 0.009231 -0.000000 -0.004851 3.63438 2.73356 6.10455 0.022705 -0.002102 0.011336 15.32854 2.73356 3.23708 -0.022705 -0.002102 -0.011336 25.27148 5.27387 3.12873 -0.022705 0.002102 -0.011336 13.57732 5.27387 5.99620 0.022705 0.002102 0.011336 20.41940 5.82817 1.47847 -0.014739 0.008589 -0.018907 18.42940 5.82817 7.64646 0.014739 0.008589 0.018907 8.48646 2.17926 7.75481 0.014739 -0.008589 0.018907 10.47646 2.17926 1.58682 -0.014739 -0.008589 -0.018907 19.81948 2.19542 6.20784 -0.006535 -0.009205 -0.004162 19.02932 2.19542 2.91709 0.006535 -0.009205 0.004162 9.08638 5.81200 3.02544 0.006535 0.009205 0.004162 9.87653 5.81200 6.31619 -0.006535 0.009205 -0.004162 3.60986 2.99725 3.18119 0.011316 -0.006439 0.012936 15.35306 2.99725 6.16043 -0.011316 -0.006439 -0.012936 25.29600 5.01018 6.05209 -0.011316 0.006439 -0.012936 13.55280 5.01018 3.07284 0.011316 0.006439 0.012936 12.26724 -0.00000 7.92224 -0.002051 0.000000 -0.012867 6.69568 -0.00000 1.41939 0.002051 -0.000000 0.012867 1.71958 -0.00000 2.10806 0.015046 -0.000000 0.009461 17.24333 -0.00000 7.23356 -0.015046 0.000000 -0.009461 0.32043 -0.00000 2.80405 -0.011940 0.000000 0.025470 18.64248 -0.00000 6.53757 0.011940 -0.000000 -0.025470 10.91559 -0.00000 7.03313 0.013530 -0.000000 0.016637 8.04732 -0.00000 2.30850 -0.013530 0.000000 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-0.001164 0.012670 -0.005578 18.36354 2.13780 3.62674 0.001164 0.012670 0.005578 8.42060 5.86963 3.73509 0.001164 -0.012670 0.005578 10.54231 5.86963 5.60654 -0.001164 -0.012670 -0.005578 20.17565 1.69409 6.97965 0.013640 0.001210 -0.010083 18.67315 1.69409 2.14528 -0.013640 0.001210 0.010083 8.73021 6.31333 2.25363 -0.013640 -0.001210 0.010083 10.23271 6.31333 7.08800 0.013640 -0.001210 -0.010083 3.69390 2.01509 3.09489 -0.002310 0.002341 0.002610 15.26902 2.01509 6.24673 0.002310 0.002341 -0.002610 25.21196 5.99234 6.13838 0.002310 -0.002341 -0.002610 13.63684 5.99234 2.98654 -0.002310 -0.002341 0.002610 22.65596 3.20972 2.49175 -0.012244 -0.003233 -0.005388 16.19284 3.20972 6.63318 0.012244 -0.003233 0.005388 6.24990 4.79771 6.74152 0.012244 0.003233 0.005388 12.71302 4.79771 2.60010 -0.012244 0.003233 -0.005388 13.21404 -0.00000 7.62460 0.005316 -0.000000 -0.002217 5.74888 -0.00000 1.71702 -0.005316 0.000000 0.002217 12.24373 -0.00000 8.90299 0.006407 -0.000000 -0.006108 6.71919 -0.00000 0.43863 -0.006407 0.000000 0.006108 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6008010121 eV energy without entropy= -689.6008010121 energy(sigma->0) = -689.60080101 d Force = 0.3907443E-03[ 0.371E-03, 0.410E-03] d Energy = 0.3949689E-03-0.422E-05 d Force =-0.6848810E-01[-0.685E-01,-0.685E-01] d Ewald =-0.1334728E+00 0.650E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000395 1 .order -0.000393 -0.000412 -0.000374 (g-gl).g = 0.282E-02 g.g = 0.305E-02 gl.gl = 0.195E-02 g(Force) = 0.299E-02 g(Stress)= 0.590E-04 ortho = 0.190E-03 gamma = 1.44770 trial = 0.12404 opt step = 0.49615 (harmonic = 1.35124) maximal distance =0.00393725 next E = -689.602651 (d E = -0.00224) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6182436E-03 (-0.3817624E-01) number of electron 560.0000009 magnetization augmentation part 35.0979833 magnetization free energy = -0.677190155039E+03 energy without entropy= -0.677190155039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7298361E-03 (-0.8297159E-03) number of electron 560.0000009 magnetization augmentation part 35.0968784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 0.9511 free energy = -0.677190884875E+03 energy without entropy= -0.677190884875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4986882E-04 (-0.1509096E-04) number of electron 560.0000009 magnetization augmentation part 35.0969328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5534 1.0213 2.0856 free energy = -0.677190835006E+03 energy without entropy= -0.677190835006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1564846E-04 (-0.1333120E-04) number of electron 560.0000009 magnetization augmentation part 35.0971344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.2936 0.9197 0.9197 free energy = -0.677190819358E+03 energy without entropy= -0.677190819358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) :-0.3994282E-06 (-0.2193012E-05) number of electron 560.0000009 magnetization augmentation part 35.0971344 magnetization free energy = -0.677190819757E+03 energy without entropy= -0.677190819757E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4742 2 -35.4742 3 -35.1151 4 -35.1151 5 -35.0186 6 -35.0186 7 -35.0186 8 -35.0186 9 -39.0779 10 -39.1541 11 -39.0184 12 -39.0184 13 -39.0105 14 -39.0105 15 -39.0105 16 -39.0105 17 -95.1152 18 -95.1152 19 -95.1152 20 -95.1152 21 -94.8411 22 -94.8411 23 -94.8411 24 -94.8411 25 -93.8540 26 -93.8540 27 -93.3271 28 -93.3271 29 -93.2154 30 -93.2154 31 -93.2154 32 -93.2154 33 -74.4060 34 -74.4060 35 -74.4060 36 -74.4060 37 -74.6120 38 -74.6120 39 -74.6120 40 -74.6120 41 -74.5960 42 -74.5960 43 -74.5960 44 -74.5960 45 -74.7925 46 -74.7925 47 -74.7925 48 -74.7925 49 -74.5817 50 -74.5817 51 -74.5817 52 -74.5817 53 -74.4963 54 -74.4963 55 -74.4963 56 -74.4963 57 -74.6868 58 -74.6868 59 -74.6868 60 -74.6868 61 -74.1654 62 -74.1654 63 -74.1654 64 -74.1654 65 -75.1846 66 -75.1846 67 -74.8554 68 -74.8554 69 -75.0734 70 -75.0734 71 -75.0734 72 -75.0734 73 -74.8341 74 -74.8341 75 -74.8341 76 -74.8341 77 -75.2960 78 -75.2960 79 -75.2960 80 -75.2960 81 -75.1018 82 -75.1018 83 -75.1018 84 -75.1018 85 -75.0374 86 -75.0374 87 -38.7089 88 -38.7089 89 -39.0960 90 -39.0960 91 -38.0122 92 -38.0122 93 -38.9413 94 -38.9413 95 -38.2318 96 -38.2318 97 -38.2318 98 -38.2318 99 -38.5453 100 -38.5453 101 -38.5453 102 -38.5453 103 -38.2408 104 -38.2408 105 -38.2408 106 -38.2408 107 -38.4736 108 -38.4735 109 -38.4736 110 -38.4735 111 -39.0510 112 -39.0510 113 -39.0510 114 -39.0510 115 -38.7534 116 -38.7534 117 -38.7534 118 -38.7534 119 -38.5993 120 -38.5993 121 -38.5993 122 -38.5993 123 -38.4489 124 -38.4490 125 -38.4489 126 -38.4490 127 -38.5540 128 -38.5540 129 -38.7099 130 -38.7099 E-fermi : -0.2184 XC(G=0): -8.5559 alpha+bet : -7.7485 Fermi energy: -0.2183808508 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1921 2.00000 2 -28.1921 2.00000 3 -27.8501 2.00000 4 -27.8501 2.00000 5 -27.7491 2.00000 6 -27.7491 2.00000 7 -27.7429 2.00000 8 -27.7429 2.00000 9 -23.5381 2.00000 10 -23.5291 2.00000 11 -23.4725 2.00000 12 -23.4694 2.00000 13 -23.2466 2.00000 14 -23.2409 2.00000 15 -23.1864 2.00000 16 -23.1818 2.00000 17 -20.0705 2.00000 18 -20.0438 2.00000 19 -20.0063 2.00000 20 -19.9812 2.00000 21 -19.9131 2.00000 22 -19.8903 2.00000 23 -19.8773 2.00000 24 -19.8747 2.00000 25 -19.8299 2.00000 26 -19.8098 2.00000 27 -19.7818 2.00000 28 -19.7810 2.00000 29 -19.6909 2.00000 30 -19.6872 2.00000 31 -19.6662 2.00000 32 -19.6595 2.00000 33 -19.6529 2.00000 34 -19.6355 2.00000 35 -19.6271 2.00000 36 -19.6265 2.00000 37 -19.3992 2.00000 38 -19.3549 2.00000 39 -19.3537 2.00000 40 -19.3415 2.00000 41 -19.3060 2.00000 42 -19.3051 2.00000 43 -19.2828 2.00000 44 -19.2786 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1.79134 1.13720 0.003641 -0.000999 -0.002946 20.42938 3.86165 8.56209 0.006195 -0.008593 0.011816 18.42088 3.86165 0.55857 -0.006195 -0.008593 -0.011816 8.47732 4.14589 0.66790 -0.006195 0.008593 -0.011816 10.48582 4.14589 8.67142 0.006195 0.008593 0.011816 20.91604 4.15642 3.81693 0.009374 0.008651 0.012353 17.93422 4.15642 5.30373 -0.009374 0.008651 -0.012353 7.99066 3.85113 5.41306 -0.009374 -0.008651 -0.012353 10.97248 3.85113 3.92626 0.009374 -0.008651 0.012353 20.73924 5.08305 6.05121 0.006537 0.015349 -0.021301 18.11102 5.08305 3.06944 -0.006537 0.015349 0.021301 8.16746 2.92450 3.17877 -0.006537 -0.015349 0.021301 10.79568 2.92450 6.16054 0.006537 -0.015349 -0.021301 20.87780 6.57889 4.11441 0.003175 -0.021529 0.012109 17.97245 6.57889 5.00624 -0.003175 -0.021529 -0.012109 8.02890 1.42866 5.11557 -0.003175 0.021529 -0.012109 10.93424 1.42866 4.22374 0.003175 0.021529 0.012109 20.37429 1.44766 8.85156 -0.005058 0.004536 -0.001196 18.47597 1.44766 0.26909 0.005058 0.004536 0.001196 8.53241 6.55989 0.37842 0.005058 -0.004536 0.001196 10.43073 6.55989 8.96089 -0.005058 -0.004536 -0.001196 21.28351 2.94548 1.25019 -0.006403 0.000711 -0.011017 17.56675 2.94548 7.87047 0.006403 0.000711 0.011017 7.62319 5.06207 7.97980 0.006403 -0.000711 0.011017 11.33995 5.06207 1.35952 -0.006403 -0.000711 -0.011017 22.80899 5.34020 4.81179 -0.010827 -0.004104 -0.003882 16.04127 5.34020 4.30886 0.010827 -0.004104 0.003882 6.09771 2.66735 4.41819 0.010827 0.004104 0.003882 12.86543 2.66735 4.92112 -0.010827 0.004104 -0.003882 3.40077 2.68815 0.10746 -0.011806 0.006563 -0.008728 15.56237 2.68815 9.23186 0.011806 0.006563 0.008728 25.50593 5.31940 9.12253 0.011806 -0.006563 0.008728 13.34433 5.31940 -0.00187 -0.011806 -0.006563 -0.008728 0.75139 -0.00000 1.93405 -0.026328 0.000000 -0.011705 18.21175 -0.00000 7.40526 0.026328 -0.000000 0.011705 10.00072 -0.00000 6.63079 -0.008832 0.000000 0.003654 8.96242 -0.00000 2.70852 0.008832 -0.000000 -0.003654 3.63489 2.73456 6.10519 0.008791 -0.000662 -0.004788 15.32825 2.73456 3.23412 -0.008791 -0.000662 0.004788 25.27181 5.27299 3.12479 -0.008791 0.000662 0.004788 13.57845 5.27299 5.99586 0.008791 0.000662 -0.004788 20.42030 5.82838 1.47617 -0.018785 0.010729 -0.003001 18.42996 5.82838 7.64448 0.018785 0.010729 0.003001 8.48640 2.17916 7.75381 0.018785 -0.010729 0.003001 10.47674 2.17916 1.58550 -0.018785 -0.010729 -0.003001 19.82026 2.19645 6.20428 0.005734 -0.018762 -0.001787 19.03000 2.19645 2.91637 -0.005734 -0.018762 0.001787 9.08644 5.81110 3.02570 -0.005734 0.018762 0.001787 9.87670 5.81110 6.31361 0.005734 0.018762 -0.001787 3.60914 2.99661 3.18155 0.000422 -0.003475 0.006413 15.35399 2.99661 6.15777 -0.000422 -0.003475 -0.006413 25.29755 5.01094 6.04844 -0.000422 0.003475 -0.006413 13.55270 5.01094 3.07222 0.000422 0.003475 0.006413 12.26894 -0.00000 7.91959 -0.001189 0.000000 -0.011656 6.69420 -0.00000 1.41973 0.001189 -0.000000 0.011656 1.71872 -0.00000 2.10974 0.012453 -0.000000 0.009889 17.24442 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0.000108 20.60262 6.27400 2.33966 0.004272 -0.009468 -0.002437 18.24764 6.27400 6.78100 -0.004272 -0.009468 0.002437 8.30408 1.73354 6.89033 -0.004272 0.009468 0.002437 10.65906 1.73354 2.44899 0.004272 0.009468 -0.002437 20.48556 2.14028 5.49375 -0.008231 0.013960 0.000811 18.36470 2.14028 3.62691 0.008231 0.013960 -0.000811 8.42114 5.86726 3.73624 0.008231 -0.013960 -0.000811 10.54200 5.86726 5.60308 -0.008231 -0.013960 0.000811 20.17792 1.69439 6.97515 0.009817 0.005716 -0.016828 18.67233 1.69439 2.14551 -0.009817 0.005716 0.016828 8.72878 6.31315 2.25484 -0.009817 -0.005716 0.016828 10.23436 6.31315 7.08448 0.009817 -0.005716 -0.016828 3.69401 2.01453 3.09501 -0.002165 0.001842 0.003013 15.26913 2.01453 6.24431 0.002165 0.001842 -0.003013 25.21269 5.99301 6.13498 0.002165 -0.001842 -0.003013 13.63756 5.99301 2.98568 -0.002165 -0.001842 0.003013 22.65613 3.20836 2.48983 -0.001324 -0.004886 0.000365 16.19413 3.20836 6.63083 0.001324 -0.004886 -0.000365 6.25057 4.79919 6.74016 0.001324 0.004886 -0.000365 12.71257 4.79919 2.59916 -0.001324 0.004886 0.000365 13.21564 -0.00000 7.62179 0.006262 -0.000000 -0.006930 5.74750 -0.00000 1.71753 -0.006262 0.000000 0.006930 12.24654 -0.00000 8.90030 0.000792 -0.000000 -0.001831 6.71660 -0.00000 0.43902 -0.000792 0.000000 0.001831 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6016903071 eV energy without entropy= -689.6016903071 energy(sigma->0) = -689.60169031 d Force = 0.9000879E-03[ 0.686E-03, 0.111E-02] d Energy = 0.8892949E-03 0.108E-04 d Force =-0.2051618E+00[-0.205E+00,-0.205E+00] d Ewald =-0.4000529E+00 0.195E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1427981E-02 (-0.1539740E+00) number of electron 560.0000008 magnetization augmentation part 35.0987613 magnetization free energy = -0.677189391376E+03 energy without entropy= -0.677189391376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3024621E-02 (-0.3416764E-02) number of electron 560.0000008 magnetization augmentation part 35.0965752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 0.9403 free energy = -0.677192415997E+03 energy without entropy= -0.677192415997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2113518E-03 (-0.5858502E-04) number of electron 560.0000008 magnetization augmentation part 35.0966367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 1.0172 2.1072 free energy = -0.677192204646E+03 energy without entropy= -0.677192204646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6706677E-04 (-0.5673292E-04) number of electron 560.0000008 magnetization augmentation part 35.0970301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 2.2762 0.9419 0.8985 free energy = -0.677192137579E+03 energy without entropy= -0.677192137579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2251094E-05 (-0.9576626E-05) number of electron 560.0000008 magnetization augmentation part 35.0970301 magnetization free energy = -0.677192139830E+03 energy without entropy= -0.677192139830E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4744 2 -35.4744 3 -35.1138 4 -35.1138 5 -35.0167 6 -35.0167 7 -35.0167 8 -35.0167 9 -39.0780 10 -39.1568 11 -39.0171 12 -39.0171 13 -39.0177 14 -39.0177 15 -39.0177 16 -39.0177 17 -95.1148 18 -95.1148 19 -95.1148 20 -95.1148 21 -94.8411 22 -94.8411 23 -94.8411 24 -94.8411 25 -93.8539 26 -93.8539 27 -93.3257 28 -93.3257 29 -93.2126 30 -93.2126 31 -93.2126 32 -93.2126 33 -74.4132 34 -74.4132 35 -74.4132 36 -74.4132 37 -74.6134 38 -74.6134 39 -74.6134 40 -74.6134 41 -74.5952 42 -74.5952 43 -74.5952 44 -74.5952 45 -74.7935 46 -74.7935 47 -74.7935 48 -74.7935 49 -74.5841 50 -74.5841 51 -74.5841 52 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XC(G=0): -8.5557 alpha+bet : -7.7480 Fermi energy: -0.2198300323 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1922 2.00000 2 -28.1922 2.00000 3 -27.8489 2.00000 4 -27.8488 2.00000 5 -27.7473 2.00000 6 -27.7473 2.00000 7 -27.7411 2.00000 8 -27.7410 2.00000 9 -23.5406 2.00000 10 -23.5316 2.00000 11 -23.4751 2.00000 12 -23.4720 2.00000 13 -23.2490 2.00000 14 -23.2432 2.00000 15 -23.1886 2.00000 16 -23.1839 2.00000 17 -20.0747 2.00000 18 -20.0474 2.00000 19 -20.0126 2.00000 20 -19.9865 2.00000 21 -19.9140 2.00000 22 -19.8912 2.00000 23 -19.8762 2.00000 24 -19.8736 2.00000 25 -19.8319 2.00000 26 -19.8111 2.00000 27 -19.7765 2.00000 28 -19.7753 2.00000 29 -19.6978 2.00000 30 -19.6944 2.00000 31 -19.6676 2.00000 32 -19.6611 2.00000 33 -19.6540 2.00000 34 -19.6386 2.00000 35 -19.6291 2.00000 36 -19.6290 2.00000 37 -19.4014 2.00000 38 -19.3566 2.00000 39 -19.3554 2.00000 40 -19.3434 2.00000 41 -19.3073 2.00000 42 -19.3064 2.00000 43 -19.2847 2.00000 44 -19.2798 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0.010974 8.53291 6.56001 0.37683 0.014996 0.009709 0.010974 10.43068 6.56001 8.95787 -0.014996 0.009709 -0.010974 21.28565 2.94428 1.24597 -0.013249 0.005076 0.004664 17.56752 2.94428 7.86615 0.013249 0.005076 -0.004664 7.62273 5.06351 7.97744 0.013249 -0.005076 -0.004664 11.34086 5.06351 1.35726 -0.013249 -0.005076 0.004664 22.81122 5.34036 4.80689 -0.016944 0.001092 0.001723 16.04196 5.34036 4.30522 0.016944 0.001092 -0.001723 6.09717 2.66743 4.41652 0.016944 -0.001092 -0.001723 12.86643 2.66743 4.91819 -0.016944 -0.001092 0.001723 3.40187 2.68781 0.10793 -0.062787 0.008991 -0.010337 15.56172 2.68781 9.22677 0.062787 0.008991 0.010337 25.50651 5.31998 9.11548 0.062787 -0.008991 0.010337 13.34666 5.31998 -0.00336 -0.062787 -0.008991 -0.010337 0.75016 -0.00000 1.93401 -0.036042 0.000000 -0.000177 18.21343 -0.00000 7.40069 0.036042 -0.000000 0.000177 10.00110 -0.00000 6.62839 -0.007579 0.000000 0.001349 8.96249 -0.00000 2.70631 0.007579 -0.000000 -0.001349 3.63591 2.73655 6.10648 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-0.020245 0.007863 -0.011560 12.71168 4.80215 2.59726 0.020245 0.007863 0.011560 13.21885 -0.00000 7.61617 0.007952 -0.000000 -0.016019 5.74474 -0.00000 1.71854 -0.007952 0.000000 0.016019 12.25217 -0.00000 8.89492 -0.010821 0.000000 0.007554 6.71142 -0.00000 0.43979 0.010821 -0.000000 -0.007554 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6021940671 eV energy without entropy= -689.6021940671 energy(sigma->0) = -689.60219407 d Force = 0.5648789E-03[-0.243E-03, 0.137E-02] d Energy = 0.5037601E-03 0.611E-04 d Force =-0.4088897E+00[-0.408E+00,-0.410E+00] d Ewald =-0.7984006E+00 0.390E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2736614E-03 (-0.7792536E-02) number of electron 560.0000008 magnetization augmentation part 35.0967485 magnetization free energy = -0.677191863918E+03 energy without entropy= -0.677191863918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1396994E-03 (-0.1646893E-03) number of electron 560.0000008 magnetization augmentation part 35.0972525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 0.8994 free energy = -0.677192003617E+03 energy without entropy= -0.677192003617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1355758E-04 (-0.3131178E-05) number of electron 560.0000008 magnetization augmentation part 35.0972299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5231 1.0313 2.0150 free energy = -0.677191990059E+03 energy without entropy= -0.677191990059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5101385E-05 (-0.3071889E-05) number of electron 560.0000008 magnetization augmentation part 35.0972299 magnetization free energy = -0.677191984958E+03 energy without entropy= -0.677191984958E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4743 2 -35.4743 3 -35.1136 4 -35.1136 5 -35.0166 6 -35.0166 7 -35.0166 8 -35.0166 9 -39.0781 10 -39.1568 11 -39.0172 12 -39.0172 13 -39.0168 14 -39.0168 15 -39.0168 16 -39.0168 17 -95.1157 18 -95.1157 19 -95.1157 20 -95.1157 21 -94.8417 22 -94.8416 23 -94.8417 24 -94.8416 25 -93.8538 26 -93.8538 27 -93.3261 28 -93.3261 29 -93.2132 30 -93.2132 31 -93.2132 32 -93.2132 33 -74.4105 34 -74.4105 35 -74.4105 36 -74.4105 37 -74.6128 38 -74.6128 39 -74.6128 40 -74.6128 41 -74.5966 42 -74.5966 43 -74.5966 44 -74.5966 45 -74.7929 46 -74.7929 47 -74.7929 48 -74.7929 49 -74.5834 50 -74.5834 51 -74.5834 52 -74.5834 53 -74.4983 54 -74.4983 55 -74.4983 56 -74.4983 57 -74.6872 58 -74.6872 59 -74.6872 60 -74.6872 61 -74.1593 62 -74.1593 63 -74.1593 64 -74.1593 65 -75.1867 66 -75.1867 67 -74.8563 68 -74.8563 69 -75.0764 70 -75.0764 71 -75.0764 72 -75.0764 73 -74.8347 74 -74.8347 75 -74.8347 76 -74.8347 77 -75.3055 78 -75.3055 79 -75.3055 80 -75.3055 81 -75.0977 82 -75.0977 83 -75.0977 84 -75.0977 85 -75.0348 86 -75.0348 87 -38.7086 88 -38.7086 89 -39.0975 90 -39.0975 91 -38.0155 92 -38.0155 93 -38.9425 94 -38.9425 95 -38.2410 96 -38.2410 97 -38.2410 98 -38.2410 99 -38.5474 100 -38.5474 101 -38.5474 102 -38.5474 103 -38.2436 104 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2.00000 227 -1.8894 2.00000 228 -1.8645 2.00000 229 -1.6794 2.00000 230 -1.6743 2.00000 231 -1.6688 2.00000 232 -1.6507 2.00000 233 -1.6147 2.00000 234 -1.6092 2.00000 235 -1.5483 2.00000 236 -1.5126 2.00000 237 -1.4149 2.00000 238 -1.4138 2.00000 239 -1.4005 2.00000 240 -1.3383 2.00000 241 -1.3049 2.00000 242 -1.2979 2.00000 243 -1.2971 2.00000 244 -1.2908 2.00000 245 -1.2591 2.00000 246 -1.2134 2.00000 247 -1.2106 2.00000 248 -1.1865 2.00000 249 -1.1858 2.00000 250 -1.1616 2.00000 251 -1.1316 2.00000 252 -1.0988 2.00000 253 -1.0945 2.00000 254 -1.0685 2.00000 255 -1.0660 2.00000 256 -1.0505 2.00000 257 -1.0285 2.00000 258 -1.0190 2.00000 259 -1.0128 2.00000 260 -0.9977 2.00000 261 -0.9756 2.00000 262 -0.9736 2.00000 263 -0.9661 2.00000 264 -0.9637 2.00000 265 -0.9595 2.00000 266 -0.9467 2.00000 267 -0.8888 2.00000 268 -0.8791 2.00000 269 -0.8568 2.00000 270 -0.8419 2.00000 271 -0.7960 2.00000 272 -0.7955 2.00000 273 -0.7951 2.00000 274 -0.7682 2.00000 275 -0.6940 2.00000 276 -0.6926 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-0.001953 0.000860 0.003507 15.26931 2.01368 6.24055 0.001953 0.000860 -0.003507 25.21383 5.99405 6.12969 0.001953 -0.000860 -0.003507 13.63869 5.99405 2.98435 -0.001953 -0.000860 0.003507 22.65639 3.20625 2.48684 0.015225 -0.007249 0.008973 16.19612 3.20625 6.62720 -0.015225 -0.007249 -0.008973 6.25161 4.80148 6.73805 -0.015225 0.007249 -0.008973 12.71188 4.80148 2.59769 0.015225 0.007249 0.008973 13.21813 -0.00000 7.61743 0.007334 -0.000000 -0.013802 5.74537 -0.00000 1.71831 -0.007334 0.000000 0.013802 12.25090 -0.00000 8.89613 -0.007900 0.000000 0.006014 6.71259 -0.00000 0.43961 0.007900 -0.000000 -0.006014 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6022255008 eV energy without entropy= -689.6022255008 energy(sigma->0) = -689.60222550 d Force =-0.3579355E-05[-0.619E-04, 0.547E-04] d Energy = 0.3143365E-04-0.350E-04 d Force = 0.9187265E-01[ 0.919E-01, 0.918E-01] d Ewald = 0.1797022E+00-0.878E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5746822E-03 (-0.8312284E-02) number of electron 560.0000008 magnetization augmentation part 35.0982090 magnetization free energy = -0.677192564742E+03 energy without entropy= -0.677192564742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1647408E-03 (-0.1863346E-03) number of electron 560.0000008 magnetization augmentation part 35.0974633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8918 0.8918 free energy = -0.677192729482E+03 energy without entropy= -0.677192729482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1105534E-04 (-0.3053779E-05) number of electron 560.0000008 magnetization augmentation part 35.0975163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 1.0690 1.8744 free energy = -0.677192718427E+03 energy without entropy= -0.677192718427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4191912E-05 (-0.3122437E-05) number of electron 560.0000008 magnetization augmentation part 35.0975163 magnetization free energy = -0.677192714235E+03 energy without entropy= -0.677192714235E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4746 2 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2931220 Edisp (eV): -12.40991 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.58915 1135.58915 1135.58915 Ewald -5219.29996 -8249.14697 -7163.99889 0.00012 -0.00004 390.10818 Hartree 5995.40846 3959.64641 4399.80537 0.00000 -0.00001 272.67896 E(xc) -2508.80413 -2513.56093 -2509.85563 0.00007 0.00000 1.13950 Local -9038.04540 -4192.89806 -5500.30356 0.00061 -0.00002 -645.48121 n-local -684.81393 -694.17288 -684.31187 0.00496 -0.00297 -2.37469 augment 156.93211 170.76593 155.76317 -0.00032 0.00004 -0.36214 Kinetic 10176.72300 10399.12846 10181.08264 0.06690 -0.00085 -15.93793 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.96716 -14.99029 -13.67205 0.00000 -0.00000 0.45688 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6026276250 eV energy without entropy= -689.6026276250 energy(sigma->0) = -689.60262763 d Force = 0.4117629E-03[ 0.329E-03, 0.495E-03] d Energy = 0.4021242E-03 0.964E-05 d Force =-0.3678692E+00[-0.368E+00,-0.368E+00] d Ewald =-0.5175478E+00 0.150E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000402 1 .order -0.000395 -0.000478 -0.000313 (g-gl).g = 0.523E-02 g.g = 0.436E-02 gl.gl = 0.305E-02 g(Force) = 0.422E-02 g(Stress)= 0.139E-03 ortho = 0.188E-03 gamma = 1.71573 trial = 0.10196 opt step = 0.29567 (harmonic = 0.29567) maximal distance =0.00391294 next E = -689.602918 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5183314E-03 (-0.3013655E-01) number of electron 560.0000007 magnetization augmentation part 35.0996646 magnetization free energy = -0.677193236759E+03 energy without entropy= -0.677193236759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6019432E-03 (-0.6862505E-03) number of electron 560.0000007 magnetization augmentation part 35.0981408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 0.9078 free energy = -0.677193838702E+03 energy without entropy= -0.677193838702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3500509E-04 (-0.1189534E-04) number of electron 560.0000007 magnetization augmentation part 35.0982794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 1.0764 1.8251 free energy = -0.677193803697E+03 energy without entropy= -0.677193803697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1155614E-04 (-0.1036923E-04) number of electron 560.0000007 magnetization augmentation part 35.0985995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.2032 0.9726 0.9726 free energy = -0.677193792140E+03 energy without entropy= -0.677193792140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2645538E-06 (-0.1523866E-05) number of electron 560.0000007 magnetization augmentation part 35.0985995 magnetization free energy = -0.677193791876E+03 energy without entropy= -0.677193791876E+03 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-.214E-13 0.171E-13 -.178E-14 0.313E-10 0.532E-11 -.884E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43124 -0.00000 3.86535 0.001957 -0.000000 -0.004770 5.53216 -0.00000 5.46784 -0.001957 0.000000 0.004770 2.92916 -0.00000 8.84610 0.001737 -0.000000 0.005972 16.03425 -0.00000 0.48709 -0.001737 0.000000 -0.005972 22.99577 4.92926 7.77406 0.000569 0.002084 0.002997 15.85764 4.92926 1.33531 -0.000569 0.002084 -0.002997 5.91264 3.07897 1.44721 -0.000569 -0.002084 -0.002997 13.05077 3.07897 7.88597 0.000569 -0.002084 0.002997 9.48170 -0.00000 4.66659 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50920 4.00411 4.72255 -0.000000 0.000000 -0.000000 14.45420 4.00411 4.61064 -0.000000 0.000000 -0.000000 19.69706 4.00847 2.13390 -0.005476 0.017770 0.005147 19.15636 4.00847 6.97547 0.005476 0.017770 -0.005147 9.21135 3.99975 7.08738 0.005476 -0.017770 -0.005147 9.75205 3.99975 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1.71937 -0.008652 0.000000 0.019800 12.25445 -0.00000 8.89294 -0.015442 0.000000 -0.001189 6.70895 -0.00000 0.44025 0.015442 -0.000000 0.001189 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6030800664 eV energy without entropy= -689.6030800664 energy(sigma->0) = -689.60308007 d Force = 0.4437197E-03[ 0.263E-03, 0.624E-03] d Energy = 0.4524414E-03-0.872E-05 d Force =-0.6982747E+00[-0.698E+00,-0.699E+00] d Ewald =-0.9825100E+00 0.284E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1248305E-02 (-0.1204104E+00) number of electron 560.0000005 magnetization augmentation part 35.1025234 magnetization free energy = -0.677192543835E+03 energy without entropy= -0.677192543835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2410262E-02 (-0.2737618E-02) number of electron 560.0000005 magnetization augmentation part 35.0995780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 0.9037 free energy = -0.677194954097E+03 energy without entropy= -0.677194954097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1431899E-03 (-0.4644697E-04) number of electron 560.0000005 magnetization augmentation part 35.0997713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 1.0762 1.8311 free energy = -0.677194810907E+03 energy without entropy= -0.677194810907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4741030E-04 (-0.4114643E-04) number of electron 560.0000005 magnetization augmentation part 35.1003893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 2.1998 0.9934 0.9538 free energy = -0.677194763497E+03 energy without entropy= -0.677194763497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1006614E-05 (-0.6581888E-05) number of electron 560.0000005 magnetization augmentation part 35.1003893 magnetization free energy = -0.677194764504E+03 energy without entropy= -0.677194764504E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4771 2 -35.4771 3 -35.1189 4 -35.1189 5 -35.0219 6 -35.0219 7 -35.0219 8 -35.0219 9 -39.0776 10 -39.1455 11 -39.0181 12 -39.0181 13 -39.0213 14 -39.0213 15 -39.0213 16 -39.0213 17 -95.1112 18 -95.1112 19 -95.1112 20 -95.1112 21 -94.8373 22 -94.8373 23 -94.8373 24 -94.8373 25 -93.8603 26 -93.8603 27 -93.3203 28 -93.3203 29 -93.2199 30 -93.2199 31 -93.2199 32 -93.2199 33 -74.3940 34 -74.3940 35 -74.3940 36 -74.3940 37 -74.6062 38 -74.6062 39 -74.6062 40 -74.6062 41 -74.5962 42 -74.5962 43 -74.5962 44 -74.5962 45 -74.7909 46 -74.7909 47 -74.7909 48 -74.7909 49 -74.5691 50 -74.5691 51 -74.5691 52 -74.5691 53 -74.4947 54 -74.4947 55 -74.4947 56 -74.4947 57 -74.6867 58 -74.6867 59 -74.6867 60 -74.6867 61 -74.1798 62 -74.1798 63 -74.1798 64 -74.1798 65 -75.1819 66 -75.1819 67 -74.8541 68 -74.8541 69 -75.0813 70 -75.0813 71 -75.0813 72 -75.0813 73 -74.8315 74 -74.8315 75 -74.8315 76 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----------------------------------------------------------------------------------- 13.43099 -0.00000 3.86321 0.001816 -0.000000 -0.005294 5.53230 -0.00000 5.46662 -0.001816 0.000000 0.005294 2.92907 -0.00000 8.84660 -0.001184 0.000000 0.005445 16.03423 -0.00000 0.48324 0.001184 -0.000000 -0.005445 22.99695 4.92892 7.77047 -0.001802 0.003281 0.002047 15.85764 4.92892 1.33278 0.001802 0.003281 -0.002047 5.91200 3.07995 1.44608 0.001802 -0.003281 -0.002047 13.05130 3.07995 7.88376 -0.001802 -0.003281 0.002047 9.48165 -0.00000 4.66492 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50882 4.00444 4.72156 0.000000 -0.000000 -0.000000 14.45447 4.00444 4.60827 0.000000 -0.000000 -0.000000 19.69765 4.00824 2.13082 -0.002278 0.024538 0.001517 19.15694 4.00824 6.97243 0.002278 0.024538 -0.001517 9.21129 4.00063 7.08572 0.002278 -0.024538 -0.001517 9.75200 4.00063 2.24411 -0.002278 -0.024538 0.001517 21.32514 5.26805 4.70013 -0.005009 -0.013034 -0.026824 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0.009995 -0.005829 20.92092 4.15695 3.81032 -0.018111 -0.007071 -0.014355 17.93367 4.15695 5.29293 0.018111 -0.007071 0.014355 7.98803 3.85192 5.40622 0.018111 0.007071 0.014355 10.97527 3.85192 3.92362 -0.018111 0.007071 -0.014355 20.74247 5.08473 6.04282 -0.004565 -0.006933 0.039718 18.11212 5.08473 3.06043 0.004565 -0.006933 -0.039718 8.16647 2.92415 3.17372 0.004565 0.006933 -0.039718 10.79682 2.92415 6.15612 -0.004565 0.006933 0.039718 20.87905 6.57877 4.10934 0.007526 0.018920 -0.024501 17.97554 6.57877 4.99391 -0.007526 0.018920 0.024501 8.02989 1.43010 5.10720 -0.007526 -0.018920 0.024501 10.93340 1.43010 4.22263 0.007526 -0.018920 -0.024501 20.37560 1.44788 8.84101 0.009393 0.002591 0.000053 18.47898 1.44788 0.26224 -0.009393 0.002591 -0.000053 8.53334 6.56099 0.37553 -0.009393 -0.002591 -0.000053 10.42996 6.56099 8.95430 0.009393 -0.002591 0.000053 21.28654 2.94304 1.24171 0.002505 0.005073 0.028688 17.56805 2.94304 7.86154 -0.002505 0.005073 -0.028688 7.62241 5.06583 7.97483 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5.47468 0.006850 0.012081 -0.015609 18.36953 2.15268 3.62857 -0.006850 0.012081 0.015609 8.42388 5.85620 3.74186 -0.006850 -0.012081 0.015609 10.53941 5.85620 5.58797 0.006850 -0.012081 -0.015609 20.18757 1.69638 6.95454 0.017249 -0.006968 0.001074 18.66702 1.69638 2.14871 -0.017249 -0.006968 -0.001074 8.72137 6.31249 2.26200 -0.017249 0.006968 -0.001074 10.24192 6.31249 7.06783 0.017249 0.006968 0.001074 3.69436 2.01216 3.09597 -0.003554 0.004942 0.006058 15.26893 2.01216 6.23386 0.003554 0.004942 -0.006058 25.21458 5.99671 6.12057 0.003554 -0.004942 -0.006058 13.64001 5.99671 2.98268 -0.003554 -0.004942 0.006058 22.65577 3.20203 2.48258 0.005881 -0.001368 0.007131 16.19882 3.20203 6.62067 -0.005881 -0.001368 -0.007131 6.25317 4.80684 6.73396 -0.005881 0.001368 -0.007131 12.71012 4.80684 2.59587 0.005881 0.001368 0.007131 13.22286 -0.00000 7.60908 0.010308 -0.000000 -0.027600 5.74043 -0.00000 1.72075 -0.010308 0.000000 0.027600 12.25911 -0.00000 8.88876 -0.025080 0.000000 -0.010480 6.70418 -0.00000 0.44108 0.025080 -0.000000 0.010480 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6027876199 eV energy without entropy= -689.6027876199 energy(sigma->0) = -689.60278762 d Force =-0.2663177E-03[-0.106E-02, 0.526E-03] d Energy =-0.2924466E-03 0.261E-04 d Force =-0.1394059E+01[-0.139E+01,-0.140E+01] d Ewald =-0.1961960E+01 0.568E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1562204E-02 (-0.5915457E-01) number of electron 560.0000007 magnetization augmentation part 35.0974351 magnetization free energy = -0.677193201293E+03 energy without entropy= -0.677193201293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1147212E-02 (-0.1327342E-02) number of electron 560.0000007 magnetization augmentation part 35.0995017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 0.8884 free energy = -0.677194348504E+03 energy without entropy= -0.677194348504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.7720024E-04 (-0.2347802E-04) number of electron 560.0000007 magnetization augmentation part 35.0992449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 1.0862 1.7956 free energy = -0.677194271304E+03 energy without entropy= -0.677194271304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2660458E-04 (-0.2107669E-04) number of electron 560.0000007 magnetization augmentation part 35.0987783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.1748 1.0232 0.9135 free energy = -0.677194244699E+03 energy without entropy= -0.677194244699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) :-0.1976689E-05 (-0.3294539E-05) number of electron 560.0000007 magnetization augmentation part 35.0987783 magnetization free energy = -0.677194246676E+03 energy without entropy= -0.677194246676E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4766 2 -35.4766 3 -35.1174 4 -35.1174 5 -35.0205 6 -35.0205 7 -35.0205 8 -35.0205 9 -39.0772 10 -39.1489 11 -39.0180 12 -39.0180 13 -39.0191 14 -39.0191 15 -39.0191 16 -39.0191 17 -95.1135 18 -95.1135 19 -95.1135 20 -95.1135 21 -94.8390 22 -94.8390 23 -94.8390 24 -94.8390 25 -93.8580 26 -93.8580 27 -93.3227 28 -93.3227 29 -93.2176 30 -93.2176 31 -93.2176 32 -93.2176 33 -74.4001 34 -74.4001 35 -74.4001 36 -74.4001 37 -74.6089 38 -74.6089 39 -74.6089 40 -74.6089 41 -74.5966 42 -74.5966 43 -74.5966 44 -74.5966 45 -74.7914 46 -74.7914 47 -74.7914 48 -74.7914 49 -74.5744 50 -74.5744 51 -74.5744 52 -74.5744 53 -74.4961 54 -74.4961 55 -74.4961 56 -74.4961 57 -74.6873 58 -74.6873 59 -74.6873 60 -74.6873 61 -74.1714 62 -74.1714 63 -74.1714 64 -74.1714 65 -75.1834 66 -75.1834 67 -74.8541 68 -74.8541 69 -75.0798 70 -75.0798 71 -75.0798 72 -75.0798 73 -74.8325 74 -74.8325 75 -74.8325 76 -74.8325 77 -75.3118 78 -75.3118 79 -75.3118 80 -75.3118 81 -75.0969 82 -75.0969 83 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5.46747 -0.001671 0.000000 0.004908 2.92913 -0.00000 8.84625 0.001060 -0.000000 0.006185 16.03424 -0.00000 0.48593 -0.001060 0.000000 -0.006185 22.99612 4.92916 7.77299 0.000054 0.002247 0.002798 15.85764 4.92916 1.33455 -0.000054 0.002247 -0.002798 5.91244 3.07926 1.44687 -0.000054 -0.002247 -0.002798 13.05093 3.07926 7.88531 0.000054 -0.002247 0.002798 9.48169 -0.00000 4.66609 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50909 4.00421 4.72225 0.000000 0.000000 -0.000000 14.45428 4.00421 4.60993 0.000000 0.000000 -0.000000 19.69723 4.00840 2.13298 -0.004398 0.019886 0.003696 19.15653 4.00840 6.97456 0.004398 0.019886 -0.003696 9.21133 4.00002 7.08688 0.004398 -0.019886 -0.003696 9.75204 4.00002 2.24530 -0.004398 -0.019886 0.003696 21.32439 5.26763 4.70177 -0.002666 -0.005164 -0.011278 17.52937 5.26763 4.40577 0.002666 -0.005164 0.011278 7.58418 2.74079 4.51809 0.002666 0.005164 0.011278 11.37920 2.74079 4.81409 -0.002666 0.005164 -0.011278 17.03158 2.74607 9.24210 0.029719 -0.004717 0.002502 21.82219 2.74607 -0.13456 -0.029719 -0.004717 -0.002502 11.87699 5.26235 -0.02224 -0.029719 0.004717 -0.002502 7.08638 5.26235 9.35442 0.029719 0.004717 0.002502 3.90932 -0.00000 2.54431 -0.009361 0.000000 -0.000370 15.05405 -0.00000 6.78787 0.009361 -0.000000 0.000370 2.24513 -0.00000 5.75649 -0.000963 0.000000 0.008167 16.71825 -0.00000 3.57570 0.000963 -0.000000 -0.008167 23.41352 6.21833 1.01896 0.007021 0.000952 -0.002922 15.44024 6.21833 8.08858 -0.007021 0.000952 0.002922 5.49505 1.79009 8.20090 -0.007021 -0.000952 0.002922 13.46833 1.79009 1.13128 0.007021 -0.000952 -0.002922 20.43068 3.86177 8.55688 0.004904 0.000284 -0.009128 18.42308 3.86177 0.55066 -0.004904 0.000284 0.009128 8.47789 4.14665 0.66298 -0.004904 -0.000284 0.009128 10.48548 4.14665 8.66920 0.004904 -0.000284 -0.009128 20.91981 4.15676 3.81190 -0.011319 -0.005455 -0.008749 17.93396 4.15676 5.29564 0.011319 -0.005455 0.008749 7.98876 3.85166 5.40797 0.011319 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-0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6031590504 eV energy without entropy= -689.6031590504 energy(sigma->0) = -689.60315905 d Force = 0.3371504E-03[-0.683E-04, 0.743E-03] d Energy = 0.3714305E-03-0.343E-04 d Force = 0.9764742E+00[ 0.977E+00, 0.976E+00] d Ewald = 0.1374854E+01-0.398E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.8380625E-03 (-0.2061645E-02) number of electron 560.0000006 magnetization augmentation part 35.0998670 magnetization free energy = -0.677195082762E+03 energy without entropy= -0.677195082762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3352984E-04 (-0.4487355E-04) number of electron 560.0000006 magnetization augmentation part 35.0985537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 0.9695 free energy = -0.677195116292E+03 energy without entropy= -0.677195116292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3600828E-05 (-0.1045039E-05) number of electron 560.0000006 magnetization augmentation part 35.0985537 magnetization free energy = -0.677195112691E+03 energy without entropy= -0.677195112691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4770 2 -35.4770 3 -35.1177 4 -35.1177 5 -35.0208 6 -35.0208 7 -35.0208 8 -35.0208 9 -39.0780 10 -39.1499 11 -39.0183 12 -39.0183 13 -39.0199 14 -39.0199 15 -39.0199 16 -39.0199 17 -95.1138 18 -95.1138 19 -95.1138 20 -95.1138 21 -94.8393 22 -94.8393 23 -94.8393 24 -94.8393 25 -93.8584 26 -93.8584 27 -93.3221 28 -93.3221 29 -93.2185 30 -93.2185 31 -93.2185 32 -93.2185 33 -74.4001 34 -74.4001 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117 -38.7732 118 -38.7732 119 -38.5953 120 -38.5953 121 -38.5953 122 -38.5953 123 -38.4432 124 -38.4432 125 -38.4432 126 -38.4432 127 -38.5567 128 -38.5567 129 -38.7078 130 -38.7078 E-fermi : -0.2224 XC(G=0): -8.5551 alpha+bet : -7.7472 Fermi energy: -0.2224299076 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1947 2.00000 2 -28.1947 2.00000 3 -27.8528 2.00000 4 -27.8527 2.00000 5 -27.7513 2.00000 6 -27.7512 2.00000 7 -27.7450 2.00000 8 -27.7449 2.00000 9 -23.5446 2.00000 10 -23.5356 2.00000 11 -23.4793 2.00000 12 -23.4762 2.00000 13 -23.2480 2.00000 14 -23.2423 2.00000 15 -23.1882 2.00000 16 -23.1836 2.00000 17 -20.0824 2.00000 18 -20.0541 2.00000 19 -20.0245 2.00000 20 -19.9971 2.00000 21 -19.9122 2.00000 22 -19.8891 2.00000 23 -19.8768 2.00000 24 -19.8748 2.00000 25 -19.8304 2.00000 26 -19.8093 2.00000 27 -19.7779 2.00000 28 -19.7766 2.00000 29 -19.6979 2.00000 30 -19.6945 2.00000 31 -19.6667 2.00000 32 -19.6597 2.00000 33 -19.6532 2.00000 34 -19.6390 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-0.000000 -0.007839 23.41329 6.21865 1.01869 0.007848 0.000574 -0.002244 15.44034 6.21865 8.08871 -0.007848 0.000574 0.002244 5.49517 1.79005 8.20109 -0.007848 -0.000574 0.002244 13.46811 1.79005 1.13107 0.007848 -0.000574 -0.002244 20.43066 3.86190 8.55690 0.004340 -0.003298 -0.007001 18.42297 3.86190 0.55049 -0.004340 -0.003298 0.007001 8.47780 4.14680 0.66287 -0.004340 0.003298 0.007001 10.48548 4.14680 8.66929 0.004340 0.003298 -0.007001 20.91975 4.15685 3.81186 -0.011452 -0.003189 -0.007379 17.93387 4.15685 5.29553 0.011452 -0.003189 0.007379 7.98870 3.85184 5.40791 0.011452 0.003189 0.007379 10.97458 3.85184 3.92425 -0.011452 0.003189 -0.007379 20.74175 5.08440 6.04504 0.002080 -0.000658 0.012901 18.11188 5.08440 3.06235 -0.002080 -0.000658 -0.012901 8.16671 2.92430 3.17473 -0.002080 0.000658 -0.012901 10.79657 2.92430 6.15742 0.002080 0.000658 0.012901 20.87880 6.57898 4.11051 0.007252 0.004423 -0.014615 17.97483 6.57898 4.99689 -0.007252 0.004423 0.014615 8.02965 1.42971 5.10927 -0.007252 -0.004423 0.014615 10.93363 1.42971 4.22289 0.007252 -0.004423 -0.014615 20.37538 1.44786 8.84356 -0.000018 -0.001378 -0.002158 18.47825 1.44786 0.26383 0.000018 -0.001378 0.002158 8.53307 6.56083 0.37621 0.000018 0.001378 0.002158 10.43020 6.56083 8.95595 -0.000018 0.001378 -0.002158 21.28587 2.94364 1.24381 -0.002519 0.003877 0.013831 17.56776 2.94364 7.86358 0.002519 0.003877 -0.013831 7.62258 5.06506 7.97596 0.002519 -0.003877 -0.013831 11.34069 5.06506 1.35620 -0.002519 -0.003877 0.013831 22.81154 5.34100 4.80428 0.001108 0.003935 0.006873 16.04209 5.34100 4.30311 -0.001108 0.003935 -0.006873 6.09692 2.66770 4.41550 -0.001108 -0.003935 -0.006873 12.86636 2.66770 4.91666 0.001108 -0.003935 0.006873 3.40153 2.68797 0.10830 0.006445 0.002875 -0.002185 15.56175 2.68797 9.22386 -0.006445 0.002875 0.002185 25.50693 5.32073 9.11148 -0.006445 -0.002875 0.002185 13.34670 5.32073 -0.00408 0.006445 -0.002875 -0.002185 0.74843 -0.00000 1.93414 -0.003911 0.000000 0.011714 18.21484 -0.00000 7.39802 0.003911 -0.000000 -0.011714 10.00115 -0.00000 6.62719 0.015081 -0.000000 0.010171 8.96213 -0.00000 2.70497 -0.015081 0.000000 -0.010171 3.63664 2.73853 6.10722 0.004116 -0.004587 -0.008795 15.32663 2.73853 3.22494 -0.004116 -0.004587 0.008795 25.27181 5.27016 3.11256 -0.004116 0.004587 0.008795 13.58182 5.27016 5.99484 0.004116 0.004587 -0.008795 20.42192 5.83004 1.46943 0.011557 0.001722 0.000368 18.43171 5.83004 7.63797 -0.011557 0.001722 -0.000368 8.48654 2.17865 7.75035 -0.011557 -0.001722 -0.000368 10.47674 2.17865 1.58181 0.011557 -0.001722 0.000368 19.82283 2.19957 6.19243 -0.002760 -0.013949 -0.001765 19.03080 2.19957 2.91497 0.002760 -0.013949 0.001765 9.08562 5.80912 3.02735 0.002760 0.013949 0.001765 9.87766 5.80912 6.30481 -0.002760 0.013949 -0.001765 3.60604 2.99449 3.18309 -0.001213 -0.003236 -0.000228 15.35724 2.99449 6.14907 0.001213 -0.003236 0.000228 25.30241 5.01420 6.03668 0.001213 0.003236 0.000228 13.55122 5.01420 3.07071 -0.001213 0.003236 -0.000228 12.27498 -0.00000 7.91049 0.006537 -0.000000 0.002553 6.68830 -0.00000 1.42166 -0.006537 0.000000 -0.002553 1.71550 -0.00000 2.11628 -0.026119 0.000000 0.001553 17.24777 -0.00000 7.21587 0.026119 -0.000000 -0.001553 0.30814 -0.00000 2.80021 0.010001 -0.000000 0.010243 18.65514 -0.00000 6.53195 -0.010001 0.000000 -0.010243 10.91685 -0.00000 7.02692 0.011606 -0.000000 0.002207 8.04643 -0.00000 2.30524 -0.011606 0.000000 -0.002207 9.40650 -0.00000 7.39530 -0.004608 0.000000 0.009097 9.55677 -0.00000 1.93686 0.004608 -0.000000 -0.009097 4.25800 2.43635 6.83802 0.002665 0.001001 0.016177 14.70528 2.43635 2.49414 -0.002665 0.001001 -0.016177 24.65046 5.57235 2.38175 -0.002665 -0.001001 -0.016177 14.20317 5.57235 6.72564 0.002665 -0.001001 0.016177 3.10714 1.93410 5.86934 -0.000200 -0.008429 0.002931 15.85614 1.93410 3.46282 0.000200 -0.008429 -0.002931 25.80132 6.07459 3.35044 0.000200 0.008429 -0.002931 13.05231 6.07459 5.75696 -0.000200 0.008429 0.002931 21.31275 5.78643 1.04178 -0.003086 -0.000387 -0.014244 17.54088 5.78643 8.06561 0.003086 -0.000387 0.014244 7.59570 2.22226 8.17800 0.003086 0.000387 0.014244 11.36758 2.22226 1.15416 -0.003086 0.000387 -0.014244 20.60738 6.27498 2.33233 -0.016875 -0.006270 0.011425 18.24625 6.27498 6.77506 0.016875 -0.006270 -0.011425 8.30107 1.73372 6.88744 0.016875 0.006270 -0.011425 10.66221 1.73372 2.44471 -0.016875 0.006270 0.011425 20.48520 2.15007 5.47894 -0.000466 0.012613 -0.007222 18.36843 2.15007 3.62845 0.000466 0.012613 0.007222 8.42325 5.85862 3.74083 0.000466 -0.012613 0.007222 10.54002 5.85862 5.59133 -0.000466 -0.012613 -0.007222 20.18556 1.69593 6.95926 0.014299 -0.002488 -0.005828 18.66807 1.69593 2.14813 -0.014299 -0.002488 0.005828 8.72289 6.31276 2.26051 -0.014299 0.002488 0.005828 10.24038 6.31276 7.07164 0.014299 0.002488 -0.005828 3.69428 2.01273 3.09586 -0.003080 0.002584 0.004829 15.26900 2.01273 6.23629 0.003080 0.002584 -0.004829 25.21417 5.99597 6.12391 0.003080 -0.002584 -0.004829 13.63946 5.99597 2.98348 -0.003080 -0.002584 0.004829 22.65584 3.20344 2.48435 0.004028 -0.002093 0.004597 16.19779 3.20344 6.62305 -0.004028 -0.002093 -0.004597 6.25261 4.80525 6.73543 -0.004028 0.002093 -0.004597 12.71066 4.80525 2.59673 0.004028 0.002093 0.004597 13.22136 -0.00000 7.61192 0.006505 -0.000000 -0.020483 5.74192 -0.00000 1.72024 -0.006505 0.000000 0.020483 12.25630 -0.00000 8.89144 -0.018115 0.000000 -0.003418 6.70698 -0.00000 0.44072 0.018115 -0.000000 0.003418 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6034138003 eV energy without entropy= -689.6034138003 energy(sigma->0) = -689.60341380 d Force = 0.2371235E-03[ 0.209E-03, 0.265E-03] d Energy = 0.2547499E-03-0.176E-04 d Force = 0.5330666E+00[ 0.533E+00, 0.533E+00] d Ewald = 0.1919475E+00 0.341E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000255 1 .order -0.000251 -0.000279 -0.000223 (g-gl).g = 0.135E-02 g.g = 0.167E-02 gl.gl = 0.436E-02 g(Force) = 0.154E-02 g(Stress)= 0.133E-03 ortho = 0.972E-04 gamma = 0.30939 trial = 0.16386 opt step = 0.65543 (harmonic = 0.81080) maximal distance =0.00288005 next E = -689.603849 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1969843E-02 (-0.1844656E-01) number of electron 560.0000006 magnetization augmentation part 35.1010206 magnetization free energy = -0.677197086135E+03 energy without entropy= -0.677197086135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3128312E-03 (-0.4082725E-03) number of electron 560.0000006 magnetization augmentation part 35.0971079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 0.9885 free energy = -0.677197398966E+03 energy without entropy= -0.677197398966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2230150E-04 (-0.1010706E-04) number of electron 560.0000006 magnetization augmentation part 35.0960449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 1.0497 1.9319 free energy = -0.677197376665E+03 energy without entropy= -0.677197376665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5370443E-05 (-0.5319660E-05) number of electron 560.0000006 magnetization augmentation part 35.0960449 magnetization free energy = -0.677197371294E+03 energy without entropy= -0.677197371294E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4774 2 -35.4774 3 -35.1178 4 -35.1178 5 -35.0204 6 -35.0204 7 -35.0204 8 -35.0204 9 -39.0809 10 -39.1529 11 -39.0190 12 -39.0191 13 -39.0226 14 -39.0226 15 -39.0226 16 -39.0226 17 -95.1155 18 -95.1155 19 -95.1155 20 -95.1155 21 -94.8398 22 -94.8398 23 -94.8398 24 -94.8398 25 -93.8580 26 -93.8580 27 -93.3198 28 -93.3198 29 -93.2208 30 -93.2208 31 -93.2208 32 -93.2208 33 -74.4004 34 -74.4004 35 -74.4004 36 -74.4004 37 -74.6125 38 -74.6125 39 -74.6125 40 -74.6125 41 -74.5961 42 -74.5961 43 -74.5961 44 -74.5961 45 -74.7939 46 -74.7939 47 -74.7939 48 -74.7939 49 -74.5773 50 -74.5774 51 -74.5773 52 -74.5774 53 -74.4965 54 -74.4965 55 -74.4965 56 -74.4965 57 -74.6893 58 -74.6893 59 -74.6893 60 -74.6893 61 -74.1693 62 -74.1693 63 -74.1693 64 -74.1693 65 -75.1863 66 -75.1863 67 -74.8545 68 -74.8545 69 -75.0779 70 -75.0779 71 -75.0779 72 -75.0779 73 -74.8341 74 -74.8341 75 -74.8341 76 -74.8341 77 -75.3156 78 -75.3156 79 -75.3156 80 -75.3156 81 -75.0978 82 -75.0978 83 -75.0978 84 -75.0978 85 -75.0381 86 -75.0381 87 -38.7044 88 -38.7044 89 -39.1002 90 -39.1002 91 -38.0122 92 -38.0122 93 -38.9330 94 -38.9330 95 -38.2245 96 -38.2244 97 -38.2245 98 -38.2244 99 -38.5522 100 -38.5522 101 -38.5522 102 -38.5522 103 -38.2301 104 -38.2301 105 -38.2301 106 -38.2301 107 -38.4795 108 -38.4795 109 -38.4795 110 -38.4795 111 -39.0729 112 -39.0729 113 -39.0729 114 -39.0729 115 -38.7818 116 -38.7818 117 -38.7818 118 -38.7818 119 -38.5958 120 -38.5958 121 -38.5958 122 -38.5958 123 -38.4485 124 -38.4486 125 -38.4485 126 -38.4486 127 -38.5533 128 -38.5533 129 -38.7095 130 -38.7095 E-fermi : -0.2242 XC(G=0): -8.5547 alpha+bet : -7.7463 Fermi energy: -0.2241915219 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 152 -5.2889 2.00000 153 -5.0794 2.00000 154 -5.0344 2.00000 155 -5.0161 2.00000 156 -4.9675 2.00000 157 -4.9556 2.00000 158 -4.7991 2.00000 159 -4.7113 2.00000 160 -4.6937 2.00000 161 -4.6858 2.00000 162 -4.5822 2.00000 163 -4.5736 2.00000 164 -4.5256 2.00000 165 -4.4718 2.00000 166 -4.4377 2.00000 167 -4.2866 2.00000 168 -4.2729 2.00000 169 -3.9280 2.00000 170 -3.8474 2.00000 171 -3.8212 2.00000 172 -3.7798 2.00000 173 -3.7439 2.00000 174 -3.7171 2.00000 175 -3.6413 2.00000 176 -3.6057 2.00000 177 -3.6049 2.00000 178 -3.5681 2.00000 179 -3.5291 2.00000 180 -3.4781 2.00000 181 -3.3924 2.00000 182 -3.3855 2.00000 183 -3.3797 2.00000 184 -3.3634 2.00000 185 -3.3232 2.00000 186 -3.3068 2.00000 187 -3.2813 2.00000 188 -3.2498 2.00000 189 -3.2482 2.00000 190 -3.2232 2.00000 191 -3.1655 2.00000 192 -3.1202 2.00000 193 -3.0988 2.00000 194 -3.0794 2.00000 195 -3.0409 2.00000 196 -2.9712 2.00000 197 -2.9664 2.00000 198 -2.9478 2.00000 199 -2.9337 2.00000 200 -2.8772 2.00000 201 -2.8642 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-0.00000 1.72162 0.000148 -0.000000 0.016350 12.25764 -0.00000 8.89068 -0.017324 0.000000 -0.003884 6.70535 -0.00000 0.44140 0.017324 -0.000000 0.003884 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6038360685 eV energy without entropy= -689.6038360685 energy(sigma->0) = -689.60383607 d Force = 0.3612623E-03[ 0.947E-04, 0.628E-03] d Energy = 0.4222681E-03-0.610E-04 d Force = 0.1599264E+01[ 0.160E+01, 0.160E+01] d Ewald = 0.5759340E+00 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1290606E-02 (-0.5573754E-02) number of electron 560.0000006 magnetization augmentation part 35.0972964 magnetization free energy = -0.677198667271E+03 energy without entropy= -0.677198667271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9122988E-04 (-0.1217834E-03) number of electron 560.0000006 magnetization augmentation part 35.0956419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9772 0.9772 free energy = -0.677198758501E+03 energy without entropy= -0.677198758501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.8848314E-05 (-0.3098949E-05) number of electron 560.0000006 magnetization augmentation part 35.0956419 magnetization free energy = -0.677198749653E+03 energy without entropy= -0.677198749653E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4780 2 -35.4780 3 -35.1181 4 -35.1181 5 -35.0209 6 -35.0209 7 -35.0209 8 -35.0209 9 -39.0829 10 -39.1528 11 -39.0192 12 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8.1639 0.00000 324 8.2356 0.00000 325 8.2775 0.00000 326 8.2789 0.00000 327 8.2913 0.00000 328 8.3208 0.00000 329 8.3844 0.00000 330 8.4376 0.00000 331 8.4700 0.00000 332 8.5023 0.00000 333 8.5216 0.00000 334 8.5324 0.00000 335 8.5410 0.00000 336 8.5869 0.00000 337 8.6180 0.00000 338 8.6257 0.00000 339 8.7261 0.00000 340 8.7417 0.00000 341 8.7539 0.00000 342 8.7661 0.00000 343 8.7920 0.00000 344 8.8164 0.00000 345 8.8239 0.00000 346 8.8782 0.00000 347 8.9116 0.00000 348 8.9546 0.00000 349 8.9650 0.00000 350 9.0559 0.00000 351 9.0586 0.00000 352 9.0601 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1957 2.00000 2 -28.1957 2.00000 3 -27.8530 2.00000 4 -27.8530 2.00000 5 -27.7514 2.00000 6 -27.7514 2.00000 7 -27.7452 2.00000 8 -27.7452 2.00000 9 -23.5436 2.00000 10 -23.5362 2.00000 11 -23.4799 2.00000 12 -23.4752 2.00000 13 -23.2453 2.00000 14 -23.2387 2.00000 15 -23.1844 2.00000 16 -23.1807 2.00000 17 -20.0858 2.00000 18 -20.0569 2.00000 19 -20.0283 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-0.018058 0.007896 -0.000217 10.24251 6.31354 7.06909 0.018058 0.007896 0.000217 3.69416 2.01259 3.09690 -0.003054 -0.002861 0.004723 15.26839 2.01259 6.23557 0.003054 -0.002861 -0.004723 25.21320 5.99747 6.12314 0.003054 0.002861 -0.004723 13.63898 5.99747 2.98447 -0.003054 0.002861 0.004723 22.65434 3.20236 2.48510 -0.004921 0.001279 -0.001021 16.19784 3.20236 6.62251 0.004921 0.001279 0.001021 6.25303 4.80770 6.73494 0.004921 -0.001279 0.001021 12.70952 4.80770 2.59753 -0.004921 -0.001279 -0.001021 13.22284 -0.00000 7.60986 -0.000220 0.000000 -0.012954 5.73971 -0.00000 1.72260 0.000220 -0.000000 0.012954 12.25792 -0.00000 8.89055 -0.014876 0.000000 -0.001151 6.70463 -0.00000 0.44192 0.014876 -0.000000 0.001151 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6043104682 eV energy without entropy= -689.6043104682 energy(sigma->0) = -689.60431047 d Force = 0.4388239E-03[ 0.384E-03, 0.493E-03] d Energy = 0.4743997E-03-0.356E-04 d Force = 0.8945910E+00[ 0.895E+00, 0.894E+00] d Ewald = 0.3980136E+00 0.497E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000474 1 .order -0.000467 -0.000522 -0.000411 (g-gl).g = 0.147E-02 g.g = 0.179E-02 gl.gl = 0.167E-02 g(Force) = 0.171E-02 g(Stress)= 0.823E-04 ortho = 0.223E-03 gamma = 0.88175 trial = 0.26217 opt step = 1.04869 (harmonic = 1.23775) maximal distance =0.00456799 next E = -689.605068 (d E = -0.00123) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2630087E-02 (-0.4973834E-01) number of electron 560.0000005 magnetization augmentation part 35.0977253 magnetization free energy = -0.677201388588E+03 energy without entropy= -0.677201388588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7808033E-03 (-0.1054654E-02) number of electron 560.0000005 magnetization augmentation part 35.0926898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 0.9806 free energy = -0.677202169391E+03 energy without entropy= -0.677202169391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8442124E-04 (-0.2863060E-04) number of electron 560.0000005 magnetization augmentation part 35.0917432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 1.0532 1.8592 free energy = -0.677202084970E+03 energy without entropy= -0.677202084970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2803447E-04 (-0.1677800E-04) number of electron 560.0000005 magnetization augmentation part 35.0924340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.2524 0.9590 0.9590 free energy = -0.677202056935E+03 energy without entropy= -0.677202056935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1336652E-05 (-0.2908136E-05) number of electron 560.0000005 magnetization augmentation part 35.0924340 magnetization free energy = -0.677202055599E+03 energy without entropy= -0.677202055599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4771 2 -35.4771 3 -35.1149 4 -35.1149 5 -35.0207 6 -35.0207 7 -35.0207 8 -35.0207 9 -39.0929 10 -39.1496 11 -39.0195 12 -39.0195 13 -39.0290 14 -39.0290 15 -39.0290 16 -39.0290 17 -95.1237 18 -95.1237 19 -95.1237 20 -95.1237 21 -94.8394 22 -94.8394 23 -94.8394 24 -94.8394 25 -93.8569 26 -93.8569 27 -93.3180 28 -93.3180 29 -93.2179 30 -93.2179 31 -93.2179 32 -93.2179 33 -74.4064 34 -74.4064 35 -74.4064 36 -74.4064 37 -74.6228 38 -74.6228 39 -74.6228 40 -74.6228 41 -74.6092 42 -74.6092 43 -74.6092 44 -74.6092 45 -74.7999 46 -74.7999 47 -74.7999 48 -74.7999 49 -74.5737 50 -74.5737 51 -74.5737 52 -74.5737 53 -74.4976 54 -74.4976 55 -74.4976 56 -74.4976 57 -74.6904 58 -74.6904 59 -74.6904 60 -74.6904 61 -74.1631 62 -74.1631 63 -74.1631 64 -74.1631 65 -75.1828 66 -75.1828 67 -74.8572 68 -74.8572 69 -75.0787 70 -75.0787 71 -75.0787 72 -75.0787 73 -74.8360 74 -74.8360 75 -74.8360 76 -74.8360 77 -75.3154 78 -75.3154 79 -75.3154 80 -75.3154 81 -75.0961 82 -75.0961 83 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7.9601 0.00000 316 7.9601 0.00000 317 8.0083 0.00000 318 8.0109 0.00000 319 8.0378 0.00000 320 8.0824 0.00000 321 8.0937 0.00000 322 8.1216 0.00000 323 8.1616 0.00000 324 8.2343 0.00000 325 8.2742 0.00000 326 8.2747 0.00000 327 8.2889 0.00000 328 8.3123 0.00000 329 8.3824 0.00000 330 8.4354 0.00000 331 8.4669 0.00000 332 8.5028 0.00000 333 8.5207 0.00000 334 8.5317 0.00000 335 8.5342 0.00000 336 8.5870 0.00000 337 8.6138 0.00000 338 8.6224 0.00000 339 8.7250 0.00000 340 8.7403 0.00000 341 8.7506 0.00000 342 8.7597 0.00000 343 8.7895 0.00000 344 8.8126 0.00000 345 8.8218 0.00000 346 8.8765 0.00000 347 8.9107 0.00000 348 8.9536 0.00000 349 8.9661 0.00000 350 9.0475 0.00000 351 9.0547 0.00000 352 9.0599 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1949 2.00000 2 -28.1949 2.00000 3 -27.8500 2.00000 4 -27.8500 2.00000 5 -27.7514 2.00000 6 -27.7513 2.00000 7 -27.7451 2.00000 8 -27.7451 2.00000 9 -23.5461 2.00000 10 -23.5386 2.00000 11 -23.4822 2.00000 12 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20.18877 1.69683 6.95524 0.006643 0.004129 -0.015986 18.66028 1.69683 2.15434 -0.006643 0.004129 0.015986 8.71636 6.31486 2.26637 -0.006643 -0.004129 0.015986 10.24485 6.31486 7.06727 0.006643 -0.004129 -0.015986 3.69388 2.01255 3.09818 -0.000848 -0.012108 0.005380 15.26733 2.01255 6.23546 0.000848 -0.012108 -0.005380 25.21125 5.99914 6.12343 0.000848 0.012108 -0.005380 13.63780 5.99914 2.98615 -0.000848 0.012108 0.005380 22.65142 3.20151 2.48672 0.018624 -0.003051 0.010946 16.19762 3.20151 6.62286 -0.018624 -0.003051 -0.010946 6.25371 4.81018 6.73489 -0.018624 0.003051 -0.010946 12.70751 4.81018 2.59875 0.018624 0.003051 0.010946 13.22387 0.00000 7.60809 0.001051 0.000000 -0.003738 5.73735 0.00000 1.72555 -0.001051 -0.000000 0.003738 12.25875 0.00000 8.89018 -0.007484 -0.000000 0.005390 6.70246 0.00000 0.44346 0.007484 0.000000 -0.005390 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6048974207 eV energy without entropy= -689.6048974207 energy(sigma->0) = -689.60489742 d Force = 0.5626884E-03[-0.280E-04, 0.115E-02] d Energy = 0.5869525E-03-0.243E-04 d Force = 0.2686973E+01[ 0.269E+01, 0.268E+01] d Ewald = 0.1197374E+01 0.149E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.3858675E-03 (-0.2313254E-02) number of electron 560.0000005 magnetization augmentation part 35.0930384 magnetization free energy = -0.677202442803E+03 energy without entropy= -0.677202442803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4396694E-04 (-0.5083266E-04) number of electron 560.0000005 magnetization augmentation part 35.0927663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 0.9693 free energy = -0.677202486770E+03 energy without entropy= -0.677202486770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3608766E-05 (-0.8897483E-06) number of electron 560.0000005 magnetization augmentation part 35.0927663 magnetization free energy = -0.677202483161E+03 energy without entropy= -0.677202483161E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4773 2 -35.4773 3 -35.1144 4 -35.1144 5 -35.0209 6 -35.0209 7 -35.0209 8 -35.0209 9 -39.0946 10 -39.1487 11 -39.0199 12 -39.0199 13 -39.0293 14 -39.0293 15 -39.0293 16 -39.0293 17 -95.1246 18 -95.1246 19 -95.1246 20 -95.1246 21 -94.8391 22 -94.8391 23 -94.8391 24 -94.8391 25 -93.8573 26 -93.8573 27 -93.3171 28 -93.3171 29 -93.2184 30 -93.2184 31 -93.2184 32 -93.2184 33 -74.4053 34 -74.4053 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23.40863 6.22221 1.01852 0.008692 0.000818 -0.004198 15.43940 6.22221 8.09147 -0.008692 0.000818 0.004198 5.49577 1.78979 8.20339 -0.008692 -0.000818 0.004198 13.46500 1.78979 1.13044 0.008692 -0.000818 -0.004198 20.42859 3.86278 8.55904 -0.016130 0.004229 -0.010780 18.41943 3.86278 0.55096 0.016130 0.004229 0.010780 8.47581 4.14921 0.66287 0.016130 -0.004229 0.010780 10.48497 4.14921 8.67095 -0.016130 -0.004229 -0.010780 20.91609 4.15829 3.81359 -0.009312 0.016768 0.014504 17.93194 4.15829 5.29640 0.009312 0.016768 -0.014504 7.98831 3.85370 5.40832 0.009312 -0.016768 -0.014504 10.97246 3.85370 3.92551 -0.009312 -0.016768 0.014504 20.73990 5.08681 6.04807 -0.007788 -0.002764 -0.007756 18.10813 5.08681 3.06193 0.007788 -0.002764 0.007756 8.16450 2.92518 3.17385 0.007788 0.002764 0.007756 10.79627 2.92518 6.15998 -0.007788 0.002764 -0.007756 20.87608 6.58145 4.11178 -0.001643 -0.015984 -0.004404 17.97194 6.58145 4.99822 0.001643 -0.015984 0.004404 8.02832 1.43054 5.11013 0.001643 0.015984 0.004404 10.93246 1.43054 4.22369 -0.001643 0.015984 -0.004404 20.37274 1.44820 8.84478 -0.001747 0.016378 0.012683 18.47528 1.44820 0.26521 0.001747 0.016378 -0.012683 8.53166 6.56379 0.37713 0.001747 -0.016378 -0.012683 10.42912 6.56379 8.95670 -0.001747 -0.016378 0.012683 21.28181 2.94397 1.24643 -0.004071 0.004073 -0.017286 17.56621 2.94397 7.86357 0.004071 0.004073 0.017286 7.62259 5.06802 7.97548 0.004071 -0.004073 0.017286 11.33819 5.06802 1.35834 -0.004071 -0.004073 -0.017286 22.80845 5.34364 4.80669 -0.015988 -0.007262 -0.001988 16.03957 5.34364 4.30331 0.015988 -0.007262 0.001988 6.09595 2.66835 4.41522 0.015988 0.007262 0.001988 12.86483 2.66835 4.91860 -0.015988 0.007262 -0.001988 3.40076 2.68910 0.10926 -0.014712 0.000327 0.002011 15.56002 2.68910 9.22456 0.014712 0.000327 -0.002011 25.50364 5.32289 9.11265 0.014712 -0.000327 -0.002011 13.34438 5.32289 -0.00265 -0.014712 -0.000327 0.002011 0.74540 0.00000 1.93558 -0.016753 -0.000000 0.008960 18.21537 0.00000 7.39824 0.016753 0.000000 -0.008960 10.00151 0.00000 6.63033 0.036652 0.000000 -0.037928 8.95927 0.00000 2.70350 -0.036652 -0.000000 0.037928 3.63942 2.74065 6.10996 -0.013336 -0.017472 -0.014267 15.32135 2.74065 3.22387 0.013336 -0.017472 0.014267 25.26498 5.27135 3.11195 0.013336 0.017472 0.014267 13.58305 5.27135 5.99804 -0.013336 0.017472 -0.014267 20.41941 5.83299 1.47035 -0.028916 -0.000018 0.030900 18.42862 5.83299 7.63964 0.028916 -0.000018 -0.030900 8.48499 2.17900 7.75156 0.028916 0.000018 -0.030900 10.47578 2.17900 1.58227 -0.028916 0.000018 0.030900 19.82014 2.20062 6.19068 0.023269 -0.004183 -0.009156 19.02789 2.20062 2.91931 -0.023269 -0.004183 0.009156 9.08426 5.81137 3.03123 -0.023269 0.004183 0.009156 9.87651 5.81137 6.30260 0.023269 0.004183 -0.009156 3.60439 2.99385 3.18570 -0.017836 0.013133 -0.007885 15.35639 2.99385 6.14812 0.017836 0.013133 0.007885 25.30001 5.01815 6.03621 0.017836 -0.013133 0.007885 13.54801 5.01815 3.07379 -0.017836 -0.013133 -0.007885 12.27829 0.00000 7.90935 -0.004496 -0.000000 -0.022806 6.68249 0.00000 1.42448 0.004496 0.000000 0.022806 1.71115 0.00000 2.12140 0.004596 0.000000 -0.006926 17.24963 0.00000 7.21243 -0.004596 -0.000000 0.006926 0.30399 0.00000 2.80084 -0.007529 -0.000000 0.016515 18.65678 0.00000 6.53299 0.007529 0.000000 -0.016515 10.91828 0.00000 7.02832 0.001167 0.000000 0.005205 8.04249 0.00000 2.30551 -0.001167 -0.000000 -0.005205 9.40735 0.00000 7.39793 -0.021675 -0.000000 0.037812 9.55343 0.00000 1.93589 0.021675 0.000000 -0.037812 4.26064 2.43902 6.84122 0.000966 -0.002415 0.013097 14.70013 2.43902 2.49260 -0.000966 -0.002415 -0.013097 24.64376 5.57297 2.38069 -0.000966 0.002415 -0.013097 14.20427 5.57297 6.72931 0.000966 0.002415 0.013097 3.10771 1.93656 5.87393 0.014761 0.004666 0.008396 15.85307 1.93656 3.45990 -0.014761 0.004666 -0.008396 25.79669 6.07543 3.34798 -0.014761 -0.004666 -0.008396 13.05133 6.07543 5.76201 0.014761 -0.004666 0.008396 21.30918 5.78894 1.04212 0.024763 0.004521 -0.016211 17.53884 5.78894 8.06787 -0.024763 0.004521 0.016211 7.59522 2.22305 8.17979 -0.024763 -0.004521 0.016211 11.36556 2.22305 1.15404 0.024763 -0.004521 -0.016211 20.60340 6.27680 2.33473 -0.008092 -0.010041 -0.013337 18.24463 6.27680 6.77527 0.008092 -0.010041 0.013337 8.30100 1.73520 6.88718 0.008092 0.010041 0.013337 10.65977 1.73520 2.44664 -0.008092 0.010041 -0.013337 20.48114 2.15846 5.47459 -0.019087 0.008865 0.014161 18.36689 2.15846 3.63540 0.019087 0.008865 -0.014161 8.42326 5.85354 3.74732 0.019087 -0.008865 -0.014161 10.53751 5.85354 5.58651 -0.019087 -0.008865 0.014161 20.18893 1.69690 6.95484 0.005084 0.005485 -0.017687 18.65910 1.69690 2.15516 -0.005084 0.005485 0.017687 8.71547 6.31509 2.26707 -0.005084 -0.005485 0.017687 10.24530 6.31509 7.06675 0.005084 -0.005485 -0.017687 3.69379 2.01248 3.09844 -0.000833 -0.010634 0.005630 15.26698 2.01248 6.23538 0.000833 -0.010634 -0.005630 25.21061 5.99951 6.12347 0.000833 0.010634 -0.005630 13.63742 5.99951 2.98653 -0.000833 0.010634 0.005630 22.65065 3.20130 2.48714 0.017834 -0.002339 0.010315 16.19737 3.20130 6.62286 -0.017834 -0.002339 -0.010315 6.25375 4.81069 6.73477 -0.017834 0.002339 -0.010315 12.70703 4.81069 2.59905 0.017834 0.002339 0.010315 13.22399 0.00000 7.60763 0.001386 0.000000 -0.001799 5.73679 0.00000 1.72620 -0.001386 -0.000000 0.001799 12.25882 0.00000 8.89003 -0.005944 -0.000000 0.003755 6.70196 0.00000 0.44379 0.005944 0.000000 -0.003755 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6051163778 eV energy without entropy= -689.6051163778 energy(sigma->0) = -689.60511638 d Force = 0.2183102E-03[ 0.205E-03, 0.232E-03] d Energy = 0.2189571E-03-0.647E-06 d Force = 0.1696428E+00[ 0.170E+00, 0.170E+00] d Ewald = 0.4609917E-01 0.124E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000219 1 .order -0.000224 -0.000237 -0.000212 (g-gl).g = 0.424E-02 g.g = 0.348E-02 gl.gl = 0.179E-02 g(Force) = 0.332E-02 g(Stress)= 0.165E-03 ortho =-0.733E-04 gamma = 2.36481 trial = 0.07170 opt step = 0.28678 (harmonic = 0.66655) maximal distance =0.00308545 next E = -689.605999 (d E = -0.00110) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7792445E-03 (-0.2058718E-01) number of electron 560.0000004 magnetization augmentation part 35.0937752 magnetization free energy = -0.677203266014E+03 energy without entropy= -0.677203266014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.3667939E-03 (-0.4296081E-03) number of electron 560.0000004 magnetization augmentation part 35.0927760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 0.9394 free energy = -0.677203632808E+03 energy without entropy= -0.677203632808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3006153E-04 (-0.8603007E-05) number of electron 560.0000004 magnetization augmentation part 35.0929378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 1.0386 1.9559 free energy = -0.677203602747E+03 energy without entropy= -0.677203602747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9913179E-05 (-0.6810118E-05) number of electron 560.0000004 magnetization augmentation part 35.0929378 magnetization free energy = -0.677203592833E+03 energy without entropy= -0.677203592833E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4777 2 -35.4777 3 -35.1135 4 -35.1135 5 -35.0214 6 -35.0214 7 -35.0214 8 -35.0214 9 -39.0996 10 -39.1464 11 -39.0218 12 -39.0218 13 -39.0289 14 -39.0289 15 -39.0289 16 -39.0289 17 -95.1263 18 -95.1263 19 -95.1263 20 -95.1263 21 -94.8371 22 -94.8371 23 -94.8371 24 -94.8371 25 -93.8582 26 -93.8582 27 -93.3146 28 -93.3146 29 -93.2185 30 -93.2185 31 -93.2185 32 -93.2185 33 -74.4027 34 -74.4027 35 -74.4027 36 -74.4027 37 -74.6253 38 -74.6254 39 -74.6253 40 -74.6254 41 -74.6103 42 -74.6103 43 -74.6103 44 -74.6103 45 -74.8027 46 -74.8027 47 -74.8027 48 -74.8027 49 -74.5706 50 -74.5707 51 -74.5706 52 -74.5707 53 -74.4948 54 -74.4948 55 -74.4948 56 -74.4948 57 -74.6944 58 -74.6944 59 -74.6944 60 -74.6944 61 -74.1647 62 -74.1648 63 -74.1647 64 -74.1648 65 -75.1799 66 -75.1799 67 -74.8574 68 -74.8574 69 -75.0801 70 -75.0801 71 -75.0801 72 -75.0801 73 -74.8359 74 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----------------------------------------------------------------------------------- 13.42769 0.00000 3.86508 0.005819 0.000000 -0.006969 5.53176 0.00000 5.46930 -0.005819 -0.000000 0.006969 2.93087 0.00000 8.85122 -0.003215 -0.000000 0.008551 16.02858 0.00000 0.48316 0.003215 0.000000 -0.008551 22.99252 4.93105 7.77628 0.001395 0.001889 0.003588 15.85244 4.93105 1.33496 -0.001395 0.001889 -0.003588 5.90968 3.08185 1.44653 -0.001395 -0.001889 -0.003588 13.04976 3.08185 7.88785 0.001395 -0.001889 0.003588 9.47972 0.00000 4.66719 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50835 4.00645 4.72297 -0.000000 0.000000 -0.000000 14.45110 4.00645 4.61140 -0.000000 0.000000 -0.000000 19.69104 4.01318 2.13481 -0.002317 -0.008518 -0.008856 19.15392 4.01318 6.97643 0.002317 -0.008518 0.008856 9.21116 3.99971 7.08800 0.002317 0.008518 0.008856 9.74829 3.99971 2.24638 -0.002317 0.008518 -0.008856 21.31941 5.27021 4.70443 0.010119 0.012555 -0.006696 17.52555 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-0.005500 20.91404 4.15886 3.81450 -0.006364 0.018125 0.016300 17.93092 4.15886 5.29674 0.006364 0.018125 -0.016300 7.98816 3.85404 5.40831 0.006364 -0.018125 -0.016300 10.97129 3.85404 3.92607 -0.006364 -0.018125 0.016300 20.73857 5.08743 6.04909 -0.009048 -0.000827 -0.014031 18.10639 5.08743 3.06215 0.009048 -0.000827 0.014031 8.16363 2.92547 3.17372 0.009048 0.000827 0.014031 10.79582 2.92547 6.16066 -0.009048 0.000827 -0.014031 20.87455 6.58197 4.11226 -0.005210 -0.013422 -0.001919 17.97041 6.58197 4.99897 0.005210 -0.013422 0.001919 8.02765 1.43092 5.11054 0.005210 0.013422 0.001919 10.93180 1.43092 4.22383 -0.005210 0.013422 -0.001919 20.37127 1.44844 8.84538 -0.001020 0.015253 0.014946 18.47369 1.44844 0.26585 0.001020 0.015253 -0.014946 8.53094 6.56446 0.37742 0.001020 -0.015253 -0.014946 10.42851 6.56446 8.95695 -0.001020 -0.015253 0.014946 21.27972 2.94411 1.24745 -0.002830 0.005215 -0.020241 17.56524 2.94411 7.86379 0.002830 0.005215 0.020241 7.62248 5.06878 7.97536 0.002830 -0.005215 0.020241 11.33697 5.06878 1.35902 -0.002830 -0.005215 -0.020241 22.80654 5.34433 4.80771 -0.004218 -0.009880 -0.004885 16.03842 5.34433 4.30352 0.004218 -0.009880 0.004885 6.09567 2.66857 4.41509 0.004218 0.009880 0.004885 12.86378 2.66857 4.91928 -0.004218 0.009880 -0.004885 3.40012 2.68942 0.10961 0.007321 -0.001328 0.003219 15.55933 2.68942 9.22477 -0.007321 -0.001328 -0.003219 25.50209 5.32348 9.11320 -0.007321 0.001328 -0.003219 13.34288 5.32348 -0.00196 0.007321 0.001328 0.003219 0.74421 0.00000 1.93597 -0.003540 -0.000000 0.014325 18.21524 0.00000 7.39841 0.003540 0.000000 -0.014325 10.00165 0.00000 6.63105 0.016365 0.000000 -0.031125 8.95780 0.00000 2.70333 -0.016365 -0.000000 0.031125 3.64027 2.74088 6.11065 -0.019670 -0.004073 -0.023042 15.31918 2.74088 3.22373 0.019670 -0.004073 0.023042 25.26193 5.27201 3.11215 0.019670 0.004073 0.023042 13.58303 5.27201 5.99908 -0.019670 0.004073 -0.023042 20.41769 5.83377 1.47124 -0.024502 -0.005080 0.018486 18.42727 5.83377 7.64000 0.024502 -0.005080 -0.018486 8.48452 2.17913 7.75157 0.024502 0.005080 -0.018486 10.47493 2.17913 1.58281 -0.024502 0.005080 0.018486 19.81869 2.20088 6.19027 0.024405 -0.002377 0.002920 19.02627 2.20088 2.92097 -0.024405 -0.002377 -0.002920 9.08351 5.81201 3.03254 -0.024405 0.002377 -0.002920 9.87594 5.81201 6.30184 0.024405 0.002377 0.002920 3.60380 2.99377 3.18642 -0.014643 0.007840 -0.009037 15.35565 2.99377 6.14796 0.014643 0.007840 0.009037 25.29840 5.01913 6.03639 0.014643 -0.007840 0.009037 13.54656 5.01913 3.07485 -0.014643 -0.007840 -0.009037 12.27892 0.00000 7.90881 -0.014446 -0.000000 -0.017822 6.68053 0.00000 1.42557 0.014446 0.000000 0.017822 1.70990 0.00000 2.12281 -0.000290 -0.000000 -0.012495 17.24955 0.00000 7.21157 0.000290 0.000000 0.012495 0.30282 0.00000 2.80125 -0.012370 -0.000000 0.015136 18.65663 0.00000 6.53313 0.012370 0.000000 -0.015136 10.91849 0.00000 7.02877 0.003251 0.000000 0.007056 8.04096 0.00000 2.30561 -0.003251 -0.000000 -0.007056 9.40720 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0.010718 18.36586 2.16101 3.63763 0.016270 0.007473 -0.010718 8.42310 5.85188 3.74920 0.016270 -0.007473 -0.010718 10.53635 5.85188 5.58517 -0.016270 -0.007473 0.010718 20.18941 1.69712 6.95365 0.000254 0.010137 -0.023980 18.65555 1.69712 2.15759 -0.000254 0.010137 0.023980 8.71280 6.31577 2.26916 -0.000254 -0.010137 0.023980 10.24665 6.31577 7.06522 0.000254 -0.010137 -0.023980 3.69353 2.01229 3.09924 -0.000884 -0.005815 0.006670 15.26592 2.01229 6.23514 0.000884 -0.005815 -0.006670 25.20868 6.00061 6.12357 0.000884 0.005815 -0.006670 13.63628 6.00061 2.98767 -0.000884 0.005815 0.006670 22.64833 3.20066 2.48839 0.015212 -0.000394 0.008647 16.19663 3.20066 6.62285 -0.015212 -0.000394 -0.008647 6.25387 4.81223 6.73442 -0.015212 0.000394 -0.008647 12.70558 4.81223 2.59996 0.015212 0.000394 0.008647 13.22434 0.00000 7.60625 0.003442 0.000000 0.003326 5.73511 0.00000 1.72812 -0.003442 -0.000000 -0.003326 12.25900 0.00000 8.88960 -0.001193 -0.000000 -0.003197 6.70045 0.00000 0.44477 0.001193 0.000000 0.003197 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6055968872 eV energy without entropy= -689.6055968872 energy(sigma->0) = -689.60559689 d Force = 0.4569786E-03[ 0.299E-03, 0.615E-03] d Energy = 0.4805094E-03-0.235E-04 d Force = 0.5104420E+00[ 0.512E+00, 0.509E+00] d Ewald = 0.1398013E+00 0.371E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3883152E-04 (-0.8300351E-01) number of electron 560.0000003 magnetization augmentation part 35.0947306 magnetization free energy = -0.677203641578E+03 energy without entropy= -0.677203641578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1511218E-02 (-0.1763522E-02) number of electron 560.0000003 magnetization augmentation part 35.0927052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.677205152796E+03 energy without entropy= -0.677205152796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1223070E-03 (-0.3481751E-04) number of electron 560.0000003 magnetization augmentation part 35.0930235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 1.0373 1.9464 free energy = -0.677205030489E+03 energy without entropy= -0.677205030489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3928548E-04 (-0.2774380E-04) number of electron 560.0000003 magnetization augmentation part 35.0937042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 2.2873 0.9498 0.9498 free energy = -0.677204991204E+03 energy without entropy= -0.677204991204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2140150E-05 (-0.4852050E-05) number of electron 560.0000003 magnetization augmentation part 35.0937042 magnetization free energy = -0.677204993344E+03 energy without entropy= -0.677204993344E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4786 2 -35.4786 3 -35.1124 4 -35.1124 5 -35.0226 6 -35.0226 7 -35.0226 8 -35.0226 9 -39.1085 10 -39.1421 11 -39.0256 12 -39.0256 13 -39.0277 14 -39.0277 15 -39.0277 16 -39.0277 17 -95.1294 18 -95.1294 19 -95.1294 20 -95.1294 21 -94.8337 22 -94.8337 23 -94.8337 24 -94.8337 25 -93.8606 26 -93.8606 27 -93.3098 28 -93.3098 29 -93.2195 30 -93.2195 31 -93.2195 32 -93.2195 33 -74.3962 34 -74.3962 35 -74.3962 36 -74.3962 37 -74.6288 38 -74.6288 39 -74.6288 40 -74.6288 41 -74.6118 42 -74.6118 43 -74.6118 44 -74.6118 45 -74.8064 46 -74.8064 47 -74.8064 48 -74.8064 49 -74.5658 50 -74.5658 51 -74.5658 52 -74.5658 53 -74.4919 54 -74.4919 55 -74.4919 56 -74.4919 57 -74.6998 58 -74.6998 59 -74.6998 60 -74.6998 61 -74.1654 62 -74.1654 63 -74.1654 64 -74.1654 65 -75.1753 66 -75.1753 67 -74.8560 68 -74.8560 69 -75.0825 70 -75.0825 71 -75.0825 72 -75.0825 73 -74.8350 74 -74.8350 75 -74.8350 76 -74.8350 77 -75.3115 78 -75.3115 79 -75.3115 80 -75.3115 81 -75.0980 82 -75.0980 83 -75.0980 84 -75.0980 85 -75.0382 86 -75.0382 87 -38.6921 88 -38.6921 89 -39.0890 90 -39.0890 91 -38.0090 92 -38.0090 93 -38.9342 94 -38.9342 95 -38.2443 96 -38.2442 97 -38.2443 98 -38.2442 99 -38.5562 100 -38.5562 101 -38.5562 102 -38.5562 103 -38.2314 104 -38.2314 105 -38.2314 106 -38.2314 107 -38.4783 108 -38.4783 109 -38.4783 110 -38.4783 111 -39.0620 112 -39.0620 113 -39.0620 114 -39.0620 115 -38.7656 116 -38.7656 117 -38.7656 118 -38.7656 119 -38.5936 120 -38.5936 121 -38.5936 122 -38.5936 123 -38.4396 124 -38.4396 125 -38.4396 126 -38.4396 127 -38.5517 128 -38.5517 129 -38.7123 130 -38.7123 E-fermi : -0.2274 XC(G=0): -8.5537 alpha+bet : -7.7443 Fermi energy: -0.2273713784 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1963 2.00000 2 -28.1963 2.00000 3 -27.8475 2.00000 4 -27.8475 2.00000 5 -27.7532 2.00000 6 -27.7531 2.00000 7 -27.7469 2.00000 8 -27.7468 2.00000 9 -23.5539 2.00000 10 -23.5450 2.00000 11 -23.4886 2.00000 12 -23.4856 2.00000 13 -23.2392 2.00000 14 -23.2336 2.00000 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0.035167 0.002559 0.008747 21.81156 2.74681 -0.12991 -0.035167 0.002559 -0.008747 11.87054 5.26789 -0.01903 -0.035167 -0.002559 -0.008747 7.08626 5.26789 9.35451 0.035167 -0.002559 0.008747 3.90014 0.00000 2.55077 -0.006877 -0.000000 0.003641 15.05666 0.00000 6.78472 0.006877 0.000000 -0.003641 2.24801 0.00000 5.76729 0.002489 0.000000 0.010283 16.70879 0.00000 3.56819 -0.002489 -0.000000 -0.010283 23.40221 6.22518 1.01963 0.005003 0.001259 -0.009000 15.43663 6.22518 8.09409 -0.005003 0.001259 0.009000 5.49561 1.78952 8.20497 -0.005003 -0.001259 0.009000 13.46119 1.78952 1.13051 0.005003 -0.001259 -0.009000 20.42433 3.86336 8.56086 -0.013604 -0.006629 0.004363 18.41451 3.86336 0.55286 0.013604 -0.006629 -0.004363 8.47349 4.15134 0.66374 0.013604 0.006629 -0.004363 10.48331 4.15134 8.67174 -0.013604 0.006629 0.004363 20.90996 4.15998 3.81630 -0.002124 0.020671 0.020186 17.92888 4.15998 5.29742 0.002124 0.020671 -0.020186 7.98786 3.85472 5.40830 0.002124 -0.020671 -0.020186 10.96894 3.85472 3.92718 -0.002124 -0.020671 0.020186 20.73593 5.08866 6.05114 -0.010074 0.002973 -0.025304 18.10291 5.08866 3.06258 0.010074 0.002973 0.025304 8.16189 2.92604 3.17346 0.010074 -0.002973 0.025304 10.79491 2.92604 6.16202 -0.010074 -0.002973 -0.025304 20.87150 6.58301 4.11323 -0.011466 -0.009499 0.001806 17.96734 6.58301 5.00049 0.011466 -0.009499 -0.001806 8.02632 1.43169 5.11137 0.011466 0.009499 -0.001806 10.93048 1.43169 4.22411 -0.011466 0.009499 0.001806 20.36833 1.44890 8.84658 -0.000964 0.012043 0.019016 18.47051 1.44890 0.26714 0.000964 0.012043 -0.019016 8.52949 6.56580 0.37802 0.000964 -0.012043 -0.019016 10.42731 6.56580 8.95746 -0.000964 -0.012043 0.019016 21.27553 2.94439 1.24949 -0.003859 0.005695 -0.022792 17.56330 2.94439 7.86423 0.003859 0.005695 0.022792 7.62228 5.07031 7.97511 0.003859 -0.005695 0.022792 11.33452 5.07031 1.36037 -0.003859 -0.005695 -0.022792 22.80272 5.34570 4.80976 0.016874 -0.015009 -0.009675 16.03612 5.34570 4.30396 -0.016874 -0.015009 0.009675 6.09510 2.66900 4.41484 -0.016874 0.015009 0.009675 12.86170 2.66900 4.92064 0.016874 0.015009 -0.009675 3.39884 2.69006 0.11030 0.046118 -0.004492 0.007124 15.55796 2.69006 9.22518 -0.046118 -0.004492 -0.007124 25.49898 5.32464 9.11430 -0.046118 0.004492 -0.007124 13.33986 5.32464 -0.00058 0.046118 0.004492 0.007124 0.74182 0.00000 1.93674 0.016279 0.000000 0.025963 18.21498 0.00000 7.39874 -0.016279 -0.000000 -0.025963 10.00194 0.00000 6.63250 -0.015893 -0.000000 -0.014530 8.95486 0.00000 2.70298 0.015893 0.000000 0.014530 3.64198 2.74136 6.11204 -0.026789 0.020516 -0.036950 15.31482 2.74136 3.22344 0.026789 0.020516 0.036950 25.25584 5.27334 3.11256 0.026789 -0.020516 0.036950 13.58300 5.27334 6.00116 -0.026789 -0.020516 -0.036950 20.41426 5.83532 1.47300 -0.016475 -0.014708 -0.004915 18.42458 5.83532 7.64071 0.016475 -0.014708 0.004915 8.48356 2.17938 7.75160 0.016475 0.014708 0.004915 10.47324 2.17938 1.58388 -0.016475 0.014708 -0.004915 19.81581 2.20140 6.18943 0.026579 0.000124 0.020941 19.02302 2.20140 2.92428 -0.026579 0.000124 -0.020941 9.08200 5.81330 3.03517 -0.026579 -0.000124 -0.020941 9.87479 5.81330 6.30031 0.026579 -0.000124 0.020941 3.60263 2.99361 3.18785 -0.011046 -0.005392 -0.007436 15.35417 2.99361 6.14764 0.011046 -0.005392 0.007436 25.29518 5.02109 6.03675 0.011046 0.005392 0.007436 13.54365 5.02109 3.07696 -0.011046 0.005392 -0.007436 12.28018 0.00000 7.90773 -0.027216 -0.000000 -0.012880 6.67661 0.00000 1.42775 0.027216 0.000000 0.012880 1.70741 0.00000 2.12563 -0.009665 -0.000000 -0.023733 17.24939 0.00000 7.20985 0.009665 0.000000 0.023733 0.30048 0.00000 2.80207 -0.022206 -0.000000 0.012364 18.65632 0.00000 6.53342 0.022206 0.000000 -0.012364 10.91892 0.00000 7.02967 0.006923 0.000000 0.010565 8.03788 0.00000 2.30581 -0.006923 -0.000000 -0.010565 9.40691 0.00000 7.40091 0.016377 0.000000 -0.006698 9.54989 0.00000 1.93457 -0.016377 -0.000000 0.006698 4.26236 2.44154 6.84363 0.016391 -0.017458 0.030595 14.69444 2.44154 2.49185 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1.69755 6.95126 -0.009495 0.019425 -0.036525 18.64846 1.69755 2.16246 0.009495 0.019425 0.036525 8.70744 6.31715 2.27334 0.009495 -0.019425 0.036525 10.24936 6.31715 7.06214 -0.009495 -0.019425 -0.036525 3.69299 2.01190 3.10083 -0.001103 0.003811 0.008836 15.26381 2.01190 6.23465 0.001103 0.003811 -0.008836 25.20483 6.00280 6.12377 0.001103 -0.003811 -0.008836 13.63401 6.00280 2.98995 -0.001103 -0.003811 0.008836 22.64370 3.19938 2.49089 0.009729 0.003369 0.005504 16.19513 3.19938 6.62283 -0.009729 0.003369 -0.005504 6.25412 4.81532 6.73371 -0.009729 -0.003369 -0.005504 12.70268 4.81532 2.60177 0.009729 -0.003369 0.005504 13.22506 0.00000 7.60350 0.007049 0.000000 0.013902 5.73174 0.00000 1.73198 -0.007049 -0.000000 -0.013902 12.25937 0.00000 8.88874 0.008515 0.000000 -0.016461 6.69743 0.00000 0.44674 -0.008515 -0.000000 0.016461 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6057241088 eV energy without entropy= -689.6057241088 energy(sigma->0) = -689.60572411 d Force = 0.1369136E-03[-0.324E-03, 0.598E-03] d Energy = 0.1272215E-03 0.969E-05 d Force = 0.1027768E+01[ 0.103E+01, 0.102E+01] d Ewald = 0.2863789E+00 0.741E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7102039E-03 (-0.1542583E-01) number of electron 560.0000003 magnetization augmentation part 35.0928107 magnetization free energy = -0.677204281000E+03 energy without entropy= -0.677204281000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2692925E-03 (-0.3207524E-03) number of electron 560.0000003 magnetization augmentation part 35.0936438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 0.9030 free energy = -0.677204550293E+03 energy without entropy= -0.677204550293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2558644E-04 (-0.6559329E-05) number of electron 560.0000003 magnetization augmentation part 35.0934892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 1.0540 1.8778 free energy = -0.677204524706E+03 energy without entropy= -0.677204524706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8631047E-05 (-0.5396240E-05) number of electron 560.0000003 magnetization augmentation part 35.0934892 magnetization free energy = -0.677204516075E+03 energy without entropy= -0.677204516075E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4789 2 -35.4789 3 -35.1120 4 -35.1120 5 -35.0223 6 -35.0223 7 -35.0223 8 -35.0223 9 -39.1066 10 -39.1420 11 -39.0249 12 -39.0249 13 -39.0277 14 -39.0277 15 -39.0277 16 -39.0277 17 -95.1290 18 -95.1290 19 -95.1290 20 -95.1290 21 -94.8346 22 -94.8346 23 -94.8346 24 -94.8346 25 -93.8597 26 -93.8597 27 -93.3116 28 -93.3116 29 -93.2195 30 -93.2195 31 -93.2195 32 -93.2195 33 -74.3976 34 -74.3976 35 -74.3976 36 -74.3976 37 -74.6283 38 -74.6283 39 -74.6283 40 -74.6283 41 -74.6124 42 -74.6124 43 -74.6124 44 -74.6124 45 -74.8058 46 -74.8058 47 -74.8058 48 -74.8058 49 -74.5669 50 -74.5669 51 -74.5669 52 -74.5669 53 -74.4936 54 -74.4936 55 -74.4936 56 -74.4936 57 -74.6979 58 -74.6979 59 -74.6979 60 -74.6979 61 -74.1629 62 -74.1629 63 -74.1629 64 -74.1629 65 -75.1763 66 -75.1763 67 -74.8560 68 -74.8560 69 -75.0811 70 -75.0811 71 -75.0811 72 -75.0811 73 -74.8355 74 -74.8355 75 -74.8355 76 -74.8355 77 -75.3122 78 -75.3122 79 -75.3122 80 -75.3122 81 -75.0975 82 -75.0975 83 -75.0975 84 -75.0975 85 -75.0381 86 -75.0381 87 -38.6927 88 -38.6927 89 -39.0899 90 -39.0899 91 -38.0105 92 -38.0105 93 -38.9395 94 -38.9395 95 -38.2423 96 -38.2423 97 -38.2423 98 -38.2423 99 -38.5536 100 -38.5535 101 -38.5536 102 -38.5535 103 -38.2343 104 -38.2343 105 -38.2343 106 -38.2343 107 -38.4776 108 -38.4775 109 -38.4776 110 -38.4775 111 -39.0618 112 -39.0619 113 -39.0618 114 -39.0619 115 -38.7666 116 -38.7666 117 -38.7666 118 -38.7666 119 -38.5952 120 -38.5952 121 -38.5952 122 -38.5952 123 -38.4390 124 -38.4391 125 -38.4390 126 -38.4391 127 -38.5528 128 -38.5528 129 -38.7124 130 -38.7124 E-fermi : -0.2275 XC(G=0): -8.5537 alpha+bet : -7.7444 Fermi energy: -0.2275444679 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.347E-13 0.533E-14 0.000E+00 -.320E-10 0.279E-11 -.290E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42647 0.00000 3.86523 0.006583 0.000000 -0.007331 5.53148 0.00000 5.46977 -0.006583 -0.000000 0.007331 2.93133 0.00000 8.85229 -0.004921 -0.000000 0.008631 16.02661 0.00000 0.48271 0.004921 0.000000 -0.008631 22.99090 4.93151 7.77735 0.000836 0.001802 0.003385 15.85058 4.93151 1.33530 -0.000836 0.001802 -0.003385 5.90881 3.08241 1.44647 -0.000836 -0.001802 -0.003385 13.04913 3.08241 7.88853 0.000836 -0.001802 0.003385 9.47897 0.00000 4.66750 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50809 4.00696 4.72309 -0.000000 0.000000 0.000000 14.44986 4.00696 4.61191 -0.000000 0.000000 0.000000 19.68875 4.01445 2.13556 -0.002017 -0.018461 -0.012003 19.15273 4.01445 6.97709 0.002017 -0.018461 0.012003 9.21096 3.99947 7.08827 0.002017 0.018461 0.012003 9.74698 3.99947 2.24674 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1.73633 2.44814 0.003626 0.001747 -0.009391 20.47680 2.16392 5.47248 -0.013722 0.005741 0.007242 18.36468 2.16392 3.64017 0.013722 0.005741 -0.007242 8.42291 5.85000 3.75135 0.013722 -0.005741 -0.007242 10.53503 5.85000 5.58366 -0.013722 -0.005741 0.007242 20.18996 1.69737 6.95229 -0.005186 0.015240 -0.030918 18.65152 1.69737 2.16036 0.005186 0.015240 0.030918 8.70975 6.31655 2.27154 0.005186 -0.015240 0.030918 10.24819 6.31655 7.06347 -0.005186 -0.015240 -0.030918 3.69322 2.01207 3.10014 -0.001174 -0.000392 0.008014 15.26472 2.01207 6.23486 0.001174 -0.000392 -0.008014 25.20649 6.00185 6.12368 0.001174 0.000392 -0.008014 13.63499 6.00185 2.98896 -0.001174 0.000392 0.008014 22.64570 3.19993 2.48981 0.011566 0.001482 0.006613 16.19578 3.19993 6.62284 -0.011566 0.001482 -0.006613 6.25401 4.81399 6.73402 -0.011566 -0.001482 -0.006613 12.70393 4.81399 2.60099 0.011566 -0.001482 0.006613 13.22475 0.00000 7.60469 0.005627 0.000000 0.009348 5.73319 0.00000 1.73031 -0.005627 -0.000000 -0.009348 12.25921 0.00000 8.88911 0.004652 0.000000 -0.010278 6.69874 0.00000 0.44589 -0.004652 -0.000000 0.010278 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6057989864 eV energy without entropy= -689.6057989864 energy(sigma->0) = -689.60579899 d Force = 0.1929321E-04[-0.101E-03, 0.140E-03] d Energy = 0.7487761E-04-0.556E-04 d Force =-0.4450355E+00[-0.444E+00,-0.446E+00] d Ewald =-0.1248555E+00-0.320E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.5027616E-03 (-0.2670054E-02) number of electron 560.0000003 magnetization augmentation part 35.0924473 magnetization free energy = -0.677204021945E+03 energy without entropy= -0.677204021945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4512066E-04 (-0.6572150E-04) number of electron 560.0000003 magnetization augmentation part 35.0941839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 1.1211 free energy = -0.677204067065E+03 energy without entropy= -0.677204067065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.7819341E-05 (-0.2402090E-05) number of electron 560.0000003 magnetization augmentation part 35.0941839 magnetization free energy = -0.677204059246E+03 energy without entropy= -0.677204059246E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4782 2 -35.4782 3 -35.1112 4 -35.1112 5 -35.0214 6 -35.0214 7 -35.0214 8 -35.0214 9 -39.1060 10 -39.1424 11 -39.0237 12 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8.1632 0.00000 324 8.2375 0.00000 325 8.2745 0.00000 326 8.2756 0.00000 327 8.2890 0.00000 328 8.3085 0.00000 329 8.3819 0.00000 330 8.4342 0.00000 331 8.4694 0.00000 332 8.5105 0.00000 333 8.5195 0.00000 334 8.5322 0.00000 335 8.5323 0.00000 336 8.5887 0.00000 337 8.6142 0.00000 338 8.6248 0.00000 339 8.7272 0.00000 340 8.7387 0.00000 341 8.7509 0.00000 342 8.7613 0.00000 343 8.7894 0.00000 344 8.8162 0.00000 345 8.8281 0.00000 346 8.8779 0.00000 347 8.9128 0.00000 348 8.9551 0.00000 349 8.9706 0.00000 350 9.0475 0.00000 351 9.0540 0.00000 352 9.0652 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1959 2.00000 2 -28.1959 2.00000 3 -27.8464 2.00000 4 -27.8464 2.00000 5 -27.7520 2.00000 6 -27.7520 2.00000 7 -27.7457 2.00000 8 -27.7457 2.00000 9 -23.5536 2.00000 10 -23.5462 2.00000 11 -23.4897 2.00000 12 -23.4851 2.00000 13 -23.2398 2.00000 14 -23.2333 2.00000 15 -23.1788 2.00000 16 -23.1752 2.00000 17 -20.0789 2.00000 18 -20.0490 2.00000 19 -20.0221 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0.019976 10.24880 6.31647 7.06251 0.000189 -0.007338 -0.019976 3.69321 2.01195 3.10036 -0.001453 0.000113 0.007581 15.26465 2.01195 6.23461 0.001453 0.000113 -0.007581 25.20625 6.00204 6.12368 0.001453 -0.000113 -0.007581 13.63481 6.00204 2.98943 -0.001453 -0.000113 0.007581 22.64534 3.19965 2.49044 0.004568 0.003692 0.002442 16.19572 3.19965 6.62266 -0.004568 0.003692 -0.002442 6.25412 4.81433 6.73359 -0.004568 -0.003692 -0.002442 12.70374 4.81433 2.60137 0.004568 -0.003692 0.002442 13.22516 0.00000 7.60411 0.001523 0.000000 0.010356 5.73269 0.00000 1.73085 -0.001523 -0.000000 -0.010356 12.25956 0.00000 8.88861 0.004112 0.000000 -0.012164 6.69829 0.00000 0.44636 -0.004112 -0.000000 0.012164 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6061946331 eV energy without entropy= -689.6061946331 energy(sigma->0) = -689.60619463 d Force = 0.3572902E-03[ 0.274E-03, 0.441E-03] d Energy = 0.3956467E-03-0.384E-04 d Force =-0.4989020E+00[-0.499E+00,-0.499E+00] d Ewald =-0.6927925E-01-0.430E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000396 1 .order -0.000404 -0.000490 -0.000319 (g-gl).g = 0.148E-02 g.g = 0.285E-02 gl.gl = 0.348E-02 g(Force) = 0.246E-02 g(Stress)= 0.389E-03 ortho = 0.336E-03 gamma = 0.42504 trial = 0.16361 opt step = 0.46838 (harmonic = 0.46838) maximal distance =0.00237790 next E = -689.606500 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1397286E-02 (-0.9221169E-02) number of electron 560.0000002 magnetization augmentation part 35.0931568 magnetization free energy = -0.677202669780E+03 energy without entropy= -0.677202669780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1547802E-03 (-0.2233736E-03) number of electron 560.0000002 magnetization augmentation part 35.0962049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 1.1447 free energy = -0.677202824560E+03 energy without entropy= -0.677202824560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2380129E-04 (-0.8543001E-05) number of electron 560.0000002 magnetization augmentation part 35.0976470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 1.0661 1.8888 free energy = -0.677202800759E+03 energy without entropy= -0.677202800759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.2739951E-05 (-0.2471211E-05) number of electron 560.0000002 magnetization augmentation part 35.0976470 magnetization free energy = -0.677202798019E+03 energy without entropy= -0.677202798019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4781 2 -35.4781 3 -35.1104 4 -35.1104 5 -35.0202 6 -35.0202 7 -35.0202 8 -35.0202 9 -39.1064 10 -39.1442 11 -39.0211 12 -39.0211 13 -39.0262 14 -39.0262 15 -39.0262 16 -39.0262 17 -95.1259 18 -95.1259 19 -95.1259 20 -95.1259 21 -94.8326 22 -94.8325 23 -94.8326 24 -94.8325 25 -93.8596 26 -93.8596 27 -93.3087 28 -93.3087 29 -93.2220 30 -93.2221 31 -93.2220 32 -93.2221 33 -74.3959 34 -74.3959 35 -74.3959 36 -74.3959 37 -74.6259 38 -74.6259 39 -74.6259 40 -74.6259 41 -74.6094 42 -74.6094 43 -74.6094 44 -74.6094 45 -74.8053 46 -74.8053 47 -74.8053 48 -74.8053 49 -74.5690 50 -74.5690 51 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8.9151 0.00000 348 8.9570 0.00000 349 8.9720 0.00000 350 9.0523 0.00000 351 9.0566 0.00000 352 9.0663 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1957 2.00000 2 -28.1957 2.00000 3 -27.8455 2.00000 4 -27.8455 2.00000 5 -27.7508 2.00000 6 -27.7508 2.00000 7 -27.7444 2.00000 8 -27.7444 2.00000 9 -23.5558 2.00000 10 -23.5484 2.00000 11 -23.4919 2.00000 12 -23.4873 2.00000 13 -23.2403 2.00000 14 -23.2337 2.00000 15 -23.1791 2.00000 16 -23.1754 2.00000 17 -20.0843 2.00000 18 -20.0542 2.00000 19 -20.0288 2.00000 20 -19.9998 2.00000 21 -19.9047 2.00000 22 -19.8829 2.00000 23 -19.8777 2.00000 24 -19.8745 2.00000 25 -19.8305 2.00000 26 -19.8084 2.00000 27 -19.7795 2.00000 28 -19.7783 2.00000 29 -19.6926 2.00000 30 -19.6919 2.00000 31 -19.6702 2.00000 32 -19.6579 2.00000 33 -19.6503 2.00000 34 -19.6359 2.00000 35 -19.6321 2.00000 36 -19.6241 2.00000 37 -19.4043 2.00000 38 -19.3712 2.00000 39 -19.3521 2.00000 40 -19.3468 2.00000 41 -19.3237 2.00000 42 -19.3143 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----------------------------------------------------------------------------------------------- 0.224E-10 0.143E-09 -.246E-10 -.828E-12 0.193E-12 -.256E-12 -.337E-13 -.444E-14 -.142E-13 0.154E-10 -.162E-10 -.161E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42620 0.00000 3.86515 0.006709 0.000000 -0.006616 5.53149 0.00000 5.46974 -0.006709 -0.000000 0.006616 2.93203 0.00000 8.85219 -0.005782 -0.000000 0.009003 16.02567 0.00000 0.48269 0.005782 0.000000 -0.009003 22.99065 4.93152 7.77805 0.000516 0.000605 0.002163 15.84961 4.93152 1.33591 -0.000516 0.000605 -0.002163 5.90833 3.08258 1.44637 -0.000516 -0.000605 -0.002163 13.04936 3.08258 7.88852 0.000516 -0.000605 0.002163 9.47885 0.00000 4.66744 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50820 4.00705 4.72268 0.000000 -0.000000 -0.000000 14.44949 4.00705 4.61221 0.000000 -0.000000 -0.000000 19.68757 4.01473 2.13633 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12.70337 4.81498 2.60208 -0.009051 -0.007472 -0.005184 13.22593 0.00000 7.60303 -0.005263 -0.000000 0.012024 5.73176 0.00000 1.73185 0.005263 0.000000 -0.012024 12.26022 0.00000 8.88766 0.003861 0.000000 -0.015416 6.69747 0.00000 0.44722 -0.003861 -0.000000 0.015416 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6065197013 eV energy without entropy= -689.6065197013 energy(sigma->0) = -689.60651970 d Force = 0.2525229E-03[-0.525E-05, 0.510E-03] d Energy = 0.3250682E-03-0.725E-04 d Force =-0.9311601E+00[-0.932E+00,-0.930E+00] d Ewald =-0.1307123E+00-0.800E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.8574478E-03 (-0.3258525E-02) number of electron 560.0000002 magnetization augmentation part 35.0945976 magnetization free energy = -0.677201943311E+03 energy without entropy= -0.677201943311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2624427E-04 (-0.7623320E-04) number of electron 560.0000002 magnetization augmentation part 35.0970724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.677201969555E+03 energy without entropy= -0.677201969555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.8247102E-05 (-0.3370309E-05) number of electron 560.0000002 magnetization augmentation part 35.0970724 magnetization free energy = -0.677201961308E+03 energy without entropy= -0.677201961308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-.532E+02 -.122E+02 -.251E+02 0.677E+01 0.176E+01 0.382E+01 0.446E-03 -.112E-03 -.262E-03 -.591E+02 -.237E-05 0.160E+02 0.661E+02 -.129E-05 -.185E+02 -.704E+01 -.145E-11 0.250E+01 0.723E-03 0.979E-08 0.405E-03 0.591E+02 0.237E-05 -.160E+02 -.661E+02 0.129E-05 0.185E+02 0.704E+01 0.145E-11 -.250E+01 -.723E-03 -.979E-08 -.405E-03 0.131E+02 -.135E-06 -.799E+02 -.135E+02 -.505E-06 0.880E+02 0.397E+00 0.916E-13 -.813E+01 -.442E-04 0.221E-07 0.732E-04 -.131E+02 0.135E-06 0.799E+02 0.135E+02 0.505E-06 -.880E+02 -.397E+00 -.916E-13 0.813E+01 0.442E-04 -.221E-07 -.732E-04 ----------------------------------------------------------------------------------------------- 0.104E-10 -.353E-11 0.339E-09 -.508E-12 -.674E-12 0.412E-12 0.883E-14 0.711E-14 0.195E-13 -.104E-10 0.219E-10 -.115E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42631 0.00000 3.86516 0.006278 0.000000 -0.006315 5.53153 0.00000 5.46974 -0.006278 -0.000000 0.006315 2.93234 0.00000 8.85206 -0.006111 -0.000000 0.008597 16.02550 0.00000 0.48284 0.006111 0.000000 -0.008597 22.99079 4.93152 7.77846 0.000158 0.000812 0.001235 15.84939 4.93152 1.33630 -0.000158 0.000812 -0.001235 5.90822 3.08262 1.44637 -0.000158 -0.000812 -0.001235 13.04962 3.08262 7.88853 0.000158 -0.000812 0.001235 9.47892 0.00000 4.66745 0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.50833 4.00707 4.72249 0.000000 0.000000 0.000000 14.44950 4.00707 4.61242 0.000000 0.000000 0.000000 19.68731 4.01459 2.13676 0.002743 -0.018844 -0.005975 19.15287 4.01459 6.97799 -0.002743 -0.018844 0.005975 9.21170 3.99955 7.08807 -0.002743 0.018844 0.005975 9.74614 3.99955 2.24684 0.002743 0.018844 -0.005975 21.31695 5.27142 4.70661 0.002974 0.000891 0.000577 17.52323 5.27142 4.40815 -0.002974 0.000891 -0.000577 7.58206 2.74272 4.51822 -0.002974 -0.000891 -0.000577 11.37578 2.74272 4.81668 0.002974 -0.000891 0.000577 17.02856 2.74654 9.24307 -0.017585 0.009064 0.005303 21.81162 2.74654 -0.12831 0.017585 0.009064 -0.005303 11.87045 5.26760 -0.01824 0.017585 -0.009064 -0.005303 7.08739 5.26760 9.35314 -0.017585 -0.009064 0.005303 3.89971 0.00000 2.55094 -0.003804 -0.000000 0.002604 15.05813 0.00000 6.78397 0.003804 0.000000 -0.002604 2.24876 0.00000 5.76718 0.001333 0.000000 0.010102 16.70908 0.00000 3.56772 -0.001333 -0.000000 -0.010102 23.40284 6.22489 1.02080 0.004677 0.000548 -0.005217 15.43734 6.22489 8.09396 -0.004677 0.000548 0.005217 5.49617 1.78925 8.20403 -0.004677 -0.000548 0.005217 13.46167 1.78925 1.13087 0.004677 -0.000548 -0.005217 20.42480 3.86291 8.56055 -0.005861 0.000072 -0.001616 18.41538 3.86291 0.55421 0.005861 0.000072 0.001616 8.47421 4.15123 0.66428 0.005861 -0.000072 0.001616 10.48363 4.15123 8.67062 -0.005861 -0.000072 -0.001616 20.91024 4.16032 3.81773 -0.006084 -0.003444 -0.004855 17.92994 4.16032 5.29702 0.006084 -0.003444 0.004855 7.98877 3.85382 5.40710 0.006084 0.003444 0.004855 10.96907 3.85382 3.92781 -0.006084 0.003444 -0.004855 20.73641 5.08840 6.05097 -0.013300 0.004922 0.005985 18.10377 5.08840 3.06379 0.013300 0.004922 -0.005985 8.16260 2.92574 3.17386 0.013300 -0.004922 -0.005985 10.79524 2.92574 6.16104 -0.013300 -0.004922 0.005985 20.87184 6.58224 4.11385 -0.006953 0.012372 -0.003948 17.96833 6.58224 5.00091 0.006953 0.012372 0.003948 8.02716 1.43190 5.11098 0.006953 -0.012372 0.003948 10.93067 1.43190 4.22392 -0.006953 -0.012372 -0.003948 20.36921 1.44911 8.84682 -0.004268 -0.009635 0.006299 18.47097 1.44911 0.26794 0.004268 -0.009635 -0.006299 8.52980 6.56503 0.37801 0.004268 0.009635 -0.006299 10.42804 6.56503 8.95689 -0.004268 0.009635 0.006299 21.27560 2.94435 1.25040 -0.007938 0.007971 0.001764 17.56458 2.94435 7.86436 0.007938 0.007971 -0.001764 7.62341 5.06979 7.97443 0.007938 -0.007971 -0.001764 11.33443 5.06979 1.36047 -0.007938 -0.007971 0.001764 22.80371 5.34490 4.81028 0.006177 -0.004902 -0.008842 16.03647 5.34490 4.30447 -0.006177 -0.004902 0.008842 6.09530 2.66924 4.41455 -0.006177 0.004902 0.008842 12.86254 2.66924 4.92036 0.006177 0.004902 -0.008842 3.39960 2.68977 0.11083 -0.000339 -0.000724 0.000348 15.55824 2.68977 9.22407 0.000339 -0.000724 -0.000348 25.49941 5.32437 9.11400 0.000339 0.000724 -0.000348 13.34077 5.32437 0.00076 -0.000339 0.000724 0.000348 0.74169 0.00000 1.93728 -0.009015 -0.000000 0.012263 18.21615 0.00000 7.39762 0.009015 0.000000 -0.012263 10.00278 0.00000 6.63147 0.002776 0.000000 0.001414 8.95506 0.00000 2.70343 -0.002776 -0.000000 -0.001414 3.64235 2.74152 6.11043 0.008235 -0.002583 0.012895 15.31549 2.74152 3.22448 -0.008235 -0.002583 -0.012895 25.25666 5.27262 3.11440 -0.008235 0.002583 -0.012895 13.58352 5.27262 6.00035 0.008235 0.002583 0.012895 20.41418 5.83449 1.47427 0.001178 -0.008989 -0.009910 18.42600 5.83449 7.64049 -0.001178 -0.008989 0.009910 8.48483 2.17965 7.75056 -0.001178 0.008989 0.009910 10.47301 2.17965 1.58435 0.001178 0.008989 -0.009910 19.81724 2.20152 6.18960 -0.008787 0.025808 -0.004042 19.02294 2.20152 2.92516 0.008787 0.025808 0.004042 9.08177 5.81262 3.03523 0.008787 -0.025808 0.004042 9.87607 5.81262 6.29967 -0.008787 -0.025808 -0.004042 3.60253 2.99317 3.18752 0.007177 -0.001582 0.003023 15.35531 2.99317 6.14739 -0.007177 -0.001582 -0.003023 25.29648 5.02097 6.03731 -0.007177 0.001582 -0.003023 13.54370 5.02097 3.07744 0.007177 0.001582 0.003023 12.28084 0.00000 7.90600 -0.003871 -0.000000 -0.013096 6.67700 0.00000 1.42891 0.003871 0.000000 0.013096 1.70706 0.00000 2.12506 0.005197 0.000000 -0.012056 17.25078 0.00000 7.20985 -0.005197 -0.000000 0.012056 0.29954 0.00000 2.80218 -0.013559 -0.000000 0.012801 18.65830 0.00000 6.53273 0.013559 0.000000 -0.012801 10.92011 0.00000 7.02933 -0.008268 -0.000000 -0.001687 8.03773 0.00000 2.30558 0.008268 0.000000 0.001687 9.40820 0.00000 7.40024 0.012804 0.000000 -0.008793 9.54964 0.00000 1.93466 -0.012804 -0.000000 0.008793 4.26343 2.44117 6.84342 -0.014007 0.001877 -0.007985 14.69440 2.44117 2.49149 0.014007 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6.94976 0.010263 -0.008785 0.003172 18.64827 1.69781 2.16500 -0.010263 -0.008785 -0.003172 8.70710 6.31632 2.27507 -0.010263 0.008785 -0.003172 10.25074 6.31632 7.05983 0.010263 0.008785 0.003172 3.69322 2.01161 3.10100 -0.002370 -0.001843 0.006626 15.26462 2.01161 6.23391 0.002370 -0.001843 -0.006626 25.20579 6.00252 6.12384 0.002370 0.001843 -0.006626 13.63439 6.00252 2.99092 -0.002370 0.001843 0.006626 22.64436 3.19893 2.49243 -0.006752 0.006627 -0.003792 16.19582 3.19893 6.62232 0.006752 0.006627 0.003792 6.25465 4.81521 6.73240 0.006752 -0.006627 0.003792 12.70318 4.81521 2.60251 -0.006752 -0.006627 -0.003792 13.22642 0.00000 7.60265 -0.007742 -0.000000 0.010291 5.73142 0.00000 1.73225 0.007742 0.000000 -0.010291 12.26077 0.00000 8.88700 0.001770 0.000000 -0.013166 6.69707 0.00000 0.44791 -0.001770 -0.000000 0.013166 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6069197715 eV energy without entropy= -689.6069197715 energy(sigma->0) = -689.60691977 d Force = 0.3637632E-03[ 0.308E-03, 0.420E-03] d Energy = 0.4000702E-03-0.363E-04 d Force = 0.7683605E-01[ 0.769E-01, 0.768E-01] d Ewald = 0.6698106E+00-0.593E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000400 1 .order -0.000401 -0.000460 -0.000343 (g-gl).g = 0.186E-02 g.g = 0.195E-02 gl.gl = 0.285E-02 g(Force) = 0.188E-02 g(Stress)= 0.715E-04 ortho = 0.147E-03 gamma = 0.65087 trial = 0.22456 opt step = 0.88732 (harmonic = 0.88732) maximal distance =0.00295015 next E = -689.607428 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3338025E-02 (-0.2827852E-01) number of electron 560.0000001 magnetization augmentation part 35.0903540 magnetization free energy = -0.677198631531E+03 energy without entropy= -0.677198631531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1972050E-03 (-0.6493237E-03) number of electron 560.0000001 magnetization augmentation part 35.0978898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 0.9851 free energy = -0.677198828735E+03 energy without entropy= -0.677198828735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.7956941E-04 (-0.3073305E-04) number of electron 560.0000001 magnetization augmentation part 35.0997648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 1.2358 1.3922 free energy = -0.677198749166E+03 energy without entropy= -0.677198749166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2011446E-04 (-0.9774446E-05) number of electron 560.0000001 magnetization augmentation part 35.0982987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 2.1020 0.9493 0.9493 free energy = -0.677198729052E+03 energy without entropy= -0.677198729052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.4552494E-06 (-0.1355333E-05) number of electron 560.0000001 magnetization augmentation part 35.0982987 magnetization free energy = -0.677198729507E+03 energy without entropy= -0.677198729507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4777 2 -35.4777 3 -35.1085 4 -35.1085 5 -35.0200 6 -35.0200 7 -35.0200 8 -35.0200 9 -39.1037 10 -39.1369 11 -39.0146 12 -39.0147 13 -39.0177 14 -39.0177 15 -39.0177 16 -39.0177 17 -95.1229 18 -95.1229 19 -95.1229 20 -95.1229 21 -94.8301 22 -94.8301 23 -94.8301 24 -94.8301 25 -93.8588 26 -93.8588 27 -93.3111 28 -93.3111 29 -93.2221 30 -93.2221 31 -93.2221 32 -93.2221 33 -74.3948 34 -74.3948 35 -74.3948 36 -74.3948 37 -74.6169 38 -74.6169 39 -74.6169 40 -74.6169 41 -74.6059 42 -74.6059 43 -74.6059 44 -74.6059 45 -74.8043 46 -74.8043 47 -74.8043 48 -74.8043 49 -74.5609 50 -74.5609 51 -74.5609 52 -74.5609 53 -74.4843 54 -74.4843 55 -74.4843 56 -74.4843 57 -74.6966 58 -74.6966 59 -74.6966 60 -74.6966 61 -74.1632 62 -74.1632 63 -74.1632 64 -74.1632 65 -75.1701 66 -75.1701 67 -74.8502 68 -74.8502 69 -75.0734 70 -75.0734 71 -75.0734 72 -75.0734 73 -74.8300 74 -74.8300 75 -74.8300 76 -74.8300 77 -75.3169 78 -75.3169 79 -75.3169 80 -75.3169 81 -75.0936 82 -75.0936 83 -75.0936 84 -75.0936 85 -75.0420 86 -75.0420 87 -38.6939 88 -38.6939 89 -39.0843 90 -39.0843 91 -37.9935 92 -37.9935 93 -38.9423 94 -38.9423 95 -38.2172 96 -38.2172 97 -38.2172 98 -38.2172 99 -38.5420 100 -38.5419 101 -38.5420 102 -38.5419 103 -38.2355 104 -38.2355 105 -38.2355 106 -38.2355 107 -38.4654 108 -38.4654 109 -38.4654 110 -38.4654 111 -39.0686 112 -39.0686 113 -39.0686 114 -39.0686 115 -38.7871 116 -38.7871 117 -38.7871 118 -38.7871 119 -38.5941 120 -38.5941 121 -38.5941 122 -38.5941 123 -38.4386 124 -38.4387 125 -38.4386 126 -38.4387 127 -38.5477 128 -38.5477 129 -38.7164 130 -38.7164 E-fermi : -0.2251 XC(G=0): -8.5558 alpha+bet : -7.7483 Fermi energy: -0.2251254366 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.977E-14 0.999E-14 0.160E-13 -.172E-12 0.611E-11 0.129E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42662 0.00000 3.86522 0.005047 0.000000 -0.006047 5.53165 0.00000 5.46975 -0.005047 -0.000000 0.006047 2.93326 0.00000 8.85168 -0.007536 -0.000000 0.008922 16.02501 0.00000 0.48328 0.007536 0.000000 -0.008922 22.99121 4.93152 7.77966 -0.001106 0.000935 -0.001463 15.84872 4.93152 1.33746 0.001106 0.000935 0.001463 5.90789 3.08273 1.44638 0.001106 -0.000935 0.001463 13.05038 3.08273 7.88858 -0.001106 -0.000935 -0.001463 9.47913 0.00000 4.66748 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50872 4.00713 4.72194 -0.000000 -0.000000 -0.000000 14.44955 4.00713 4.61302 0.000000 -0.000000 -0.000000 19.68655 4.01417 2.13803 0.010378 -0.013274 -0.001362 19.15338 4.01417 6.97909 -0.010378 -0.013274 0.001362 9.21255 4.00009 7.08801 -0.010378 0.013274 0.001362 9.74572 4.00009 2.24695 0.010378 0.013274 -0.001362 21.31704 5.27190 4.70814 -0.012322 -0.014352 -0.011789 17.52289 5.27190 4.40898 0.012322 -0.014352 0.011789 7.58206 2.74236 4.51790 0.012322 0.014352 0.011789 11.37621 2.74236 4.81706 -0.012322 0.014352 -0.011789 17.02856 2.74670 9.24313 0.027801 -0.005195 -0.011202 21.81137 2.74670 -0.12601 -0.027801 -0.005195 0.011202 11.87054 5.26755 -0.01709 -0.027801 0.005195 0.011202 7.08773 5.26755 9.35206 0.027801 0.005195 -0.011202 3.89854 0.00000 2.55168 -0.001999 -0.000000 0.002001 15.05973 0.00000 6.78328 0.001999 0.000000 -0.002001 2.24982 0.00000 5.76803 0.000670 0.000000 0.010547 16.70845 0.00000 3.56693 -0.000670 -0.000000 -0.010547 23.40234 6.22527 1.02252 0.004995 0.001188 -0.004598 15.43759 6.22527 8.09460 -0.004995 0.001188 0.004598 5.49676 1.78899 8.20352 -0.004995 -0.001188 0.004598 13.46151 1.78899 1.13144 0.004995 -0.001188 -0.004598 20.42448 3.86266 8.56091 0.011043 0.003068 -0.003805 18.41545 3.86266 0.55621 -0.011043 0.003068 0.003805 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0.000000 -0.005028 12.26240 0.00000 8.88505 -0.004250 -0.000000 -0.005877 6.69587 0.00000 0.44992 0.004250 0.000000 0.005877 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6073337187 eV energy without entropy= -689.6073337187 energy(sigma->0) = -689.60733372 d Force = 0.4069461E-03[-0.949E-04, 0.909E-03] d Energy = 0.4139472E-03-0.700E-05 d Force = 0.2272843E+00[ 0.228E+00, 0.227E+00] d Ewald = 0.1978114E+01-0.175E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.7102621E-03 (-0.3078574E-02) number of electron 560.0000001 magnetization augmentation part 35.0961952 magnetization free energy = -0.677198018789E+03 energy without entropy= -0.677198018789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4427880E-04 (-0.7252090E-04) number of electron 560.0000001 magnetization augmentation part 35.0979660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9616 0.9616 free energy = -0.677198063068E+03 energy without entropy= -0.677198063068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6869428E-05 (-0.1597699E-05) number of electron 560.0000001 magnetization augmentation part 35.0979660 magnetization free energy = -0.677198056199E+03 energy without entropy= -0.677198056199E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4769 2 -35.4769 3 -35.1074 4 -35.1074 5 -35.0193 6 -35.0193 7 -35.0193 8 -35.0193 9 -39.1023 10 -39.1358 11 -39.0140 12 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-38.2194 96 -38.2194 97 -38.2194 98 -38.2194 99 -38.5418 100 -38.5417 101 -38.5418 102 -38.5417 103 -38.2345 104 -38.2345 105 -38.2345 106 -38.2345 107 -38.4658 108 -38.4658 109 -38.4658 110 -38.4658 111 -39.0693 112 -39.0693 113 -39.0693 114 -39.0693 115 -38.7845 116 -38.7845 117 -38.7845 118 -38.7845 119 -38.5931 120 -38.5931 121 -38.5931 122 -38.5931 123 -38.4375 124 -38.4375 125 -38.4375 126 -38.4375 127 -38.5495 128 -38.5495 129 -38.7159 130 -38.7159 E-fermi : -0.2250 XC(G=0): -8.5561 alpha+bet : -7.7488 Fermi energy: -0.2249716825 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1947 2.00000 2 -28.1947 2.00000 3 -27.8429 2.00000 4 -27.8428 2.00000 5 -27.7500 2.00000 6 -27.7500 2.00000 7 -27.7437 2.00000 8 -27.7436 2.00000 9 -23.5544 2.00000 10 -23.5455 2.00000 11 -23.4888 2.00000 12 -23.4859 2.00000 13 -23.2378 2.00000 14 -23.2322 2.00000 15 -23.1775 2.00000 16 -23.1729 2.00000 17 -20.0841 2.00000 18 -20.0537 2.00000 19 -20.0302 2.00000 20 -19.9998 2.00000 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7.08797 5.26759 9.35166 0.025365 0.006534 -0.011744 3.89820 0.00000 2.55190 -0.001597 -0.000000 0.001784 15.06024 0.00000 6.78301 0.001597 0.000000 -0.001784 2.25012 0.00000 5.76833 0.000034 -0.000000 0.010218 16.70831 0.00000 3.56658 -0.000034 0.000000 -0.010218 23.40232 6.22541 1.02289 0.004009 0.001369 -0.004722 15.43766 6.22541 8.09475 -0.004009 0.001369 0.004722 5.49689 1.78891 8.20339 -0.004009 -0.001369 0.004722 13.46155 1.78891 1.13152 0.004009 -0.001369 -0.004722 20.42449 3.86263 8.56091 0.013885 0.003226 -0.003882 18.41549 3.86263 0.55673 -0.013885 0.003226 0.003882 8.47472 4.15170 0.66536 -0.013885 -0.003226 0.003882 10.48372 4.15170 8.66954 0.013885 -0.003226 -0.003882 20.90914 4.16097 3.82022 0.000171 -0.011446 -0.015100 17.93085 4.16097 5.29742 -0.000171 -0.011446 0.015100 7.99007 3.85336 5.40606 -0.000171 0.011446 0.015100 10.96836 3.85336 3.92885 0.000171 0.011446 -0.015100 20.73585 5.08878 6.05220 -0.004973 0.011454 0.021407 18.10414 5.08878 3.06544 0.004973 0.011454 -0.021407 8.16336 2.92554 3.17407 0.004973 -0.011454 -0.021407 10.79507 2.92554 6.16083 -0.004973 -0.011454 0.021407 20.87114 6.58236 4.11523 0.007668 0.015788 -0.002095 17.96884 6.58236 5.00241 -0.007668 0.015788 0.002095 8.02807 1.43197 5.11105 -0.007668 -0.015788 0.002095 10.93037 1.43197 4.22386 0.007668 -0.015788 -0.002095 20.36933 1.44911 8.84797 0.012673 -0.004384 -0.000607 18.47066 1.44911 0.26968 -0.012673 -0.004384 0.000607 8.52988 6.56521 0.37831 -0.012673 0.004384 0.000607 10.42855 6.56521 8.95660 0.012673 0.004384 -0.000607 21.27403 2.94472 1.25292 0.007330 0.007773 0.006493 17.56596 2.94472 7.86473 -0.007330 0.007773 -0.006493 7.62518 5.06960 7.97336 -0.007330 -0.007773 -0.006493 11.33325 5.06960 1.36155 0.007330 -0.007773 0.006493 22.80393 5.34447 4.81183 -0.004336 0.005747 -0.007760 16.03605 5.34447 4.30581 0.004336 0.005747 0.007760 6.09528 2.66986 4.41444 0.004336 -0.005747 0.007760 12.86316 2.66986 4.92046 -0.004336 -0.005747 -0.007760 3.39981 2.68971 0.11177 0.003372 0.003947 -0.006557 15.55863 2.68971 9.22314 -0.003372 0.003947 0.006557 25.49940 5.32462 9.11451 -0.003372 -0.003947 0.006557 13.34058 5.32462 0.00314 0.003372 -0.003947 -0.006557 0.74053 0.00000 1.93839 -0.020258 -0.000000 0.005471 18.21791 0.00000 7.39651 0.020258 0.000000 -0.005471 10.00393 0.00000 6.63123 0.038627 0.000000 -0.020601 8.95450 0.00000 2.70368 -0.038627 -0.000000 0.020601 3.64402 2.74191 6.10962 -0.004069 -0.033171 0.019434 15.31441 2.74191 3.22529 0.004069 -0.033171 -0.019434 25.25519 5.27242 3.11665 0.004069 0.033171 -0.019434 13.58480 5.27242 6.00099 -0.004069 0.033171 0.019434 20.41329 5.83390 1.47629 -0.016277 0.010751 0.026690 18.42669 5.83390 7.64135 0.016277 0.010751 -0.026690 8.48592 2.18043 7.74998 0.016277 -0.010751 -0.026690 10.47252 2.18043 1.58492 -0.016277 -0.010751 0.026690 19.81755 2.20282 6.18976 0.010719 0.015579 -0.017748 19.02243 2.20282 2.92788 -0.010719 0.015579 0.017748 9.08166 5.81150 3.03651 -0.010719 -0.015579 0.017748 9.87678 5.81150 6.29839 0.010719 -0.015579 -0.017748 3.60250 2.99259 3.18782 -0.002935 0.009534 -0.002890 15.35593 2.99259 6.14709 0.002935 0.009534 0.002890 25.29671 5.02174 6.03846 0.002935 -0.009534 0.002890 13.54328 5.02174 3.07918 -0.002935 -0.009534 -0.002890 12.28220 0.00000 7.90348 0.009524 0.000000 -0.010965 6.67623 0.00000 1.43142 -0.009524 -0.000000 0.010965 1.70605 0.00000 2.12505 0.002575 0.000000 -0.001631 17.25239 0.00000 7.20985 -0.002575 -0.000000 0.001631 0.29734 0.00000 2.80291 -0.000249 -0.000000 0.006855 18.66110 0.00000 6.53199 0.000249 0.000000 -0.006855 10.92159 0.00000 7.02928 -0.018003 -0.000000 -0.012632 8.03684 0.00000 2.30562 0.018003 0.000000 0.012632 9.41037 0.00000 7.39973 -0.016691 -0.000000 0.021715 9.54807 0.00000 1.93518 0.016691 0.000000 -0.021715 4.26473 2.44153 6.84325 -0.016184 0.007220 -0.014330 14.69370 2.44153 2.49165 0.016184 0.007220 0.014330 24.63448 5.57280 2.38302 0.016184 -0.007220 0.014330 14.20551 5.57280 6.73462 -0.016184 -0.007220 -0.014330 3.11094 1.93747 5.87760 0.015490 0.008078 0.003816 15.84750 1.93747 3.45730 -0.015490 0.008078 -0.003816 25.78827 6.07686 3.34867 -0.015490 -0.008078 -0.003816 13.05171 6.07686 5.76897 0.015490 -0.008078 0.003816 21.30310 5.79209 1.04738 0.013916 0.001494 -0.009741 17.53689 5.79209 8.07026 -0.013916 0.001494 0.009741 7.59611 2.22223 8.17889 -0.013916 -0.001494 0.009741 11.36232 2.22223 1.15601 0.013916 -0.001494 -0.009741 20.59672 6.27727 2.34125 -0.008717 -0.010387 -0.021576 18.24326 6.27727 6.77640 0.008717 -0.010387 0.021576 8.30249 1.73706 6.88503 0.008717 0.010387 0.021576 10.65595 1.73706 2.44988 -0.008717 0.010387 -0.021576 20.47486 2.16994 5.47045 -0.004528 0.008722 -0.009075 18.36512 2.16994 3.64719 0.004528 0.008722 0.009075 8.42434 5.84439 3.75582 0.004528 -0.008722 0.009075 10.53409 5.84439 5.57908 -0.004528 -0.008722 -0.009075 20.19467 1.69791 6.94787 0.004372 -0.007810 0.006571 18.64531 1.69791 2.16978 -0.004372 -0.007810 -0.006571 8.70453 6.31641 2.27841 -0.004372 0.007810 -0.006571 10.25390 6.31641 7.05650 0.004372 0.007810 0.006571 3.69332 2.01118 3.10194 -0.003408 -0.008804 0.004915 15.26512 2.01118 6.23297 0.003408 -0.008804 -0.004915 25.20589 6.00315 6.12433 0.003408 0.008804 -0.004915 13.63409 6.00315 2.99331 -0.003408 0.008804 0.004915 22.64330 3.19828 2.49544 0.001250 0.003475 0.001293 16.19668 3.19828 6.62220 -0.001250 0.003475 -0.001293 6.25591 4.81605 6.73083 -0.001250 -0.003475 -0.001293 12.70253 4.81605 2.60407 0.001250 -0.003475 0.001293 13.22822 0.00000 7.60119 -0.011470 -0.000000 0.002274 5.73021 0.00000 1.73371 0.011470 0.000000 -0.002274 12.26286 0.00000 8.88440 -0.005710 -0.000000 -0.006190 6.69557 0.00000 0.45051 0.005710 0.000000 0.006190 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6075901312 eV energy without entropy= -689.6075901312 energy(sigma->0) = -689.60759013 d Force = 0.2676103E-03[ 0.240E-03, 0.296E-03] d Energy = 0.2564125E-03 0.112E-04 d Force = 0.3832726E+00[ 0.383E+00, 0.383E+00] d Ewald = 0.8185052E+00-0.435E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000256 1 .order -0.000262 -0.000288 -0.000235 (g-gl).g = 0.333E-02 g.g = 0.287E-02 gl.gl = 0.195E-02 g(Force) = 0.285E-02 g(Stress)= 0.179E-04 ortho =-0.193E-03 gamma = 1.70446 trial = 0.11322 opt step = 0.45287 (harmonic = 0.61912) maximal distance =0.00274092 next E = -689.608121 (d E = -0.00079) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2704955E-02 (-0.2748927E-01) number of electron 560.0000000 magnetization augmentation part 35.0913904 magnetization free energy = -0.677195358114E+03 energy without entropy= -0.677195358114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3588555E-03 (-0.6320071E-03) number of electron 560.0000000 magnetization augmentation part 35.0974183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 0.9437 free energy = -0.677195716969E+03 energy without entropy= -0.677195716969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6338731E-04 (-0.1781671E-04) number of electron 560.0000000 magnetization augmentation part 35.0984861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 1.1108 1.7072 free energy = -0.677195653582E+03 energy without entropy= -0.677195653582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1559783E-04 (-0.8885605E-05) number of electron 560.0000000 magnetization augmentation part 35.0972313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 2.2077 0.9411 0.9411 free energy = -0.677195637984E+03 energy without entropy= -0.677195637984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2993023E-05 (-0.1421116E-05) number of electron 560.0000000 magnetization augmentation part 35.0972313 magnetization free energy = -0.677195640977E+03 energy without entropy= -0.677195640977E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4762 2 -35.4762 3 -35.1059 4 -35.1059 5 -35.0184 6 -35.0184 7 -35.0184 8 -35.0184 9 -39.0966 10 -39.1343 11 -39.0123 12 -39.0123 13 -39.0108 14 -39.0108 15 -39.0108 16 -39.0108 17 -95.1204 18 -95.1204 19 -95.1204 20 -95.1204 21 -94.8299 22 -94.8299 23 -94.8299 24 -94.8299 25 -93.8588 26 -93.8588 27 -93.3119 28 -93.3119 29 -93.2204 30 -93.2204 31 -93.2204 32 -93.2204 33 -74.3950 34 -74.3950 35 -74.3950 36 -74.3950 37 -74.6148 38 -74.6148 39 -74.6148 40 -74.6148 41 -74.6000 42 -74.6000 43 -74.6000 44 -74.6000 45 -74.7989 46 -74.7989 47 -74.7989 48 -74.7989 49 -74.5598 50 -74.5598 51 -74.5598 52 -74.5598 53 -74.4836 54 -74.4836 55 -74.4836 56 -74.4836 57 -74.6969 58 -74.6969 59 -74.6969 60 -74.6969 61 -74.1625 62 -74.1625 63 -74.1625 64 -74.1625 65 -75.1672 66 -75.1672 67 -74.8450 68 -74.8450 69 -75.0742 70 -75.0742 71 -75.0742 72 -75.0742 73 -74.8268 74 -74.8268 75 -74.8268 76 -74.8268 77 -75.3187 78 -75.3187 79 -75.3187 80 -75.3187 81 -75.0922 82 -75.0922 83 -75.0922 84 -75.0922 85 -75.0421 86 -75.0421 87 -38.6868 88 -38.6868 89 -39.0829 90 -39.0829 91 -37.9968 92 -37.9968 93 -38.9290 94 -38.9290 95 -38.2245 96 -38.2245 97 -38.2245 98 -38.2245 99 -38.5431 100 -38.5430 101 -38.5431 102 -38.5430 103 -38.2316 104 -38.2316 105 -38.2316 106 -38.2316 107 -38.4663 108 -38.4663 109 -38.4663 110 -38.4663 111 -39.0696 112 -39.0696 113 -39.0696 114 -39.0696 115 -38.7807 116 -38.7807 117 -38.7807 118 -38.7807 119 -38.5906 120 -38.5906 121 -38.5906 122 -38.5906 123 -38.4358 124 -38.4358 125 -38.4358 126 -38.4358 127 -38.5520 128 -38.5520 129 -38.7154 130 -38.7154 E-fermi : -0.2249 XC(G=0): -8.5569 alpha+bet : -7.7502 Fermi energy: -0.2249278416 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1939 2.00000 2 -28.1938 2.00000 3 -27.8414 2.00000 4 -27.8413 2.00000 5 -27.7492 2.00000 6 -27.7492 2.00000 7 -27.7428 2.00000 8 -27.7427 2.00000 9 -23.5503 2.00000 10 -23.5414 2.00000 11 -23.4847 2.00000 12 -23.4817 2.00000 13 -23.2376 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0.007233 6.09529 2.67025 4.41442 0.017929 -0.009242 0.007233 12.86365 2.67025 4.92030 -0.017929 -0.009242 -0.007233 3.40010 2.68973 0.11229 -0.016163 0.006520 -0.009442 15.55883 2.68973 9.22243 0.016163 0.006520 0.009442 25.49944 5.32481 9.11467 0.016163 -0.006520 0.009442 13.34071 5.32481 0.00453 -0.016163 -0.006520 -0.009442 0.73945 0.00000 1.93923 -0.008423 -0.000000 -0.003205 18.21949 0.00000 7.39549 0.008423 0.000000 0.003205 10.00539 0.00000 6.63064 -0.002228 -0.000000 0.000189 8.95355 0.00000 2.70409 0.002228 0.000000 -0.000189 3.64511 2.74175 6.10934 -0.016280 -0.026551 0.006753 15.31382 2.74175 3.22539 0.016280 -0.026551 -0.006753 25.25443 5.27279 3.11763 0.016280 0.026551 -0.006753 13.58572 5.27279 6.00158 -0.016280 0.026551 0.006753 20.41264 5.83372 1.47785 -0.008766 0.007773 0.009317 18.42751 5.83372 7.64135 0.008766 0.007773 -0.009317 8.48690 2.18082 7.74912 0.008766 -0.007773 -0.009317 10.47203 2.18082 1.58561 -0.008766 -0.007773 0.009317 19.81796 2.20401 6.18939 0.026543 -0.006812 0.001654 19.02219 2.20401 2.92982 -0.026543 -0.006812 -0.001654 9.08159 5.81054 3.03758 -0.026543 0.006812 -0.001654 9.87735 5.81054 6.29715 0.026543 0.006812 0.001654 3.60246 2.99237 3.18796 -0.007295 0.005226 -0.006302 15.35647 2.99237 6.14677 0.007295 0.005226 0.006302 25.29708 5.02217 6.03901 0.007295 -0.005226 0.006302 13.54307 5.02217 3.08020 -0.007295 -0.005226 -0.006302 12.28328 0.00000 7.90149 0.006824 0.000000 0.002967 6.67566 0.00000 1.43324 -0.006824 -0.000000 -0.002967 1.70545 0.00000 2.12499 -0.013848 -0.000000 0.003310 17.25348 0.00000 7.20974 0.013848 0.000000 -0.003310 0.29579 0.00000 2.80350 0.006212 0.000000 0.008115 18.66315 0.00000 6.53123 -0.006212 -0.000000 -0.008115 10.92233 0.00000 7.02899 0.002359 0.000000 -0.010991 8.03661 0.00000 2.30574 -0.002359 -0.000000 0.010991 9.41158 0.00000 7.39967 -0.002323 -0.000000 -0.002112 9.54735 0.00000 1.93506 0.002323 0.000000 0.002112 4.26533 2.44190 6.84289 -0.004755 0.002423 -0.001889 14.69360 2.44190 2.49184 0.004755 0.002423 0.001889 24.63421 5.57264 2.38408 0.004755 -0.002423 0.001889 14.20594 5.57264 6.73513 -0.004755 -0.002423 -0.001889 3.11208 1.93718 5.87784 0.013646 0.007638 0.002607 15.84685 1.93718 3.45688 -0.013646 0.007638 -0.002607 25.78746 6.07737 3.34912 -0.013646 -0.007638 -0.002607 13.05269 6.07737 5.77008 0.013646 -0.007638 0.002607 21.30263 5.79282 1.04904 0.009735 -0.001196 -0.011734 17.53752 5.79282 8.07017 -0.009735 -0.001196 0.011734 7.59691 2.22173 8.17793 -0.009735 0.001196 0.011734 11.36202 2.22173 1.15680 0.009735 0.001196 -0.011734 20.59634 6.27711 2.34231 -0.010541 -0.003384 -0.005292 18.24380 6.27711 6.77689 0.010541 -0.003384 0.005292 8.30320 1.73743 6.88465 0.010541 0.003384 0.005292 10.65574 1.73743 2.45007 -0.010541 0.003384 -0.005292 20.47464 2.17205 5.46944 -0.005144 0.011315 -0.011920 18.36551 2.17205 3.64976 0.005144 0.011315 0.011920 8.42491 5.84249 3.75752 0.005144 -0.011315 0.011920 10.53403 5.84249 5.57720 -0.005144 -0.011315 -0.011920 20.19679 1.69784 6.94654 -0.008846 0.006487 -0.011514 18.64336 1.69784 2.17266 0.008846 0.006487 0.011514 8.70275 6.31670 2.28042 0.008846 -0.006487 0.011514 10.25618 6.31670 7.05430 -0.008846 -0.006487 -0.011514 3.69335 2.01077 3.10261 -0.004950 -0.002719 0.004276 15.26558 2.01077 6.23212 0.004950 -0.002719 -0.004276 25.20619 6.00378 6.12436 0.004950 0.002719 -0.004276 13.63396 6.00378 2.99485 -0.004950 0.002719 0.004276 22.64279 3.19792 2.49725 0.006170 0.001891 0.004148 16.19736 3.19792 6.62196 -0.006170 0.001891 -0.004148 6.25675 4.81662 6.72972 -0.006170 -0.001891 -0.004148 12.70218 4.81662 2.60501 0.006170 -0.001891 0.004148 13.22932 0.00000 7.60014 -0.002962 -0.000000 -0.006033 5.72961 0.00000 1.73458 0.002962 0.000000 0.006033 12.26425 0.00000 8.88246 -0.009671 -0.000000 -0.006826 6.69468 0.00000 0.45227 0.009671 0.000000 0.006826 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6079598893 eV energy without entropy= -689.6079598893 energy(sigma->0) = -689.60795989 d Force = 0.4386622E-03[ 0.158E-03, 0.719E-03] d Energy = 0.3697580E-03 0.689E-04 d Force = 0.1147930E+01[ 0.115E+01, 0.115E+01] d Ewald = 0.2454222E+01-0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3275049E-03 (-0.1352562E-02) number of electron 559.9999999 magnetization augmentation part 35.0976621 magnetization free energy = -0.677195965489E+03 energy without entropy= -0.677195965489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2222096E-04 (-0.3323954E-04) number of electron 559.9999999 magnetization augmentation part 35.0975478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 0.9184 free energy = -0.677195987710E+03 energy without entropy= -0.677195987710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2339941E-05 (-0.1184132E-05) number of electron 559.9999999 magnetization augmentation part 35.0975478 magnetization free energy = -0.677195985370E+03 energy without entropy= -0.677195985370E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1055 4 -35.1055 5 -35.0181 6 -35.0181 7 -35.0181 8 -35.0181 9 -39.0966 10 -39.1351 11 -39.0130 12 -39.0130 13 -39.0107 14 -39.0107 15 -39.0107 16 -39.0107 17 -95.1199 18 -95.1199 19 -95.1199 20 -95.1199 21 -94.8297 22 -94.8297 23 -94.8297 24 -94.8297 25 -93.8588 26 -93.8588 27 -93.3110 28 -93.3110 29 -93.2202 30 -93.2202 31 -93.2202 32 -93.2202 33 -74.3943 34 -74.3943 35 -74.3943 36 -74.3943 37 -74.6152 38 -74.6152 39 -74.6152 40 -74.6152 41 -74.6004 42 -74.6004 43 -74.6004 44 -74.6004 45 -74.7994 46 -74.7994 47 -74.7994 48 -74.7994 49 -74.5608 50 -74.5608 51 -74.5608 52 -74.5608 53 -74.4849 54 -74.4849 55 -74.4849 56 -74.4849 57 -74.6951 58 -74.6951 59 -74.6951 60 -74.6951 61 -74.1609 62 -74.1609 63 -74.1609 64 -74.1609 65 -75.1677 66 -75.1677 67 -74.8448 68 -74.8448 69 -75.0746 70 -75.0746 71 -75.0746 72 -75.0746 73 -74.8267 74 -74.8267 75 -74.8267 76 -74.8267 77 -75.3196 78 -75.3196 79 -75.3196 80 -75.3196 81 -75.0924 82 -75.0924 83 -75.0924 84 -75.0924 85 -75.0424 86 -75.0424 87 -38.6869 88 -38.6869 89 -39.0835 90 -39.0835 91 -37.9978 92 -37.9978 93 -38.9273 94 -38.9273 95 -38.2267 96 -38.2267 97 -38.2267 98 -38.2267 99 -38.5480 100 -38.5480 101 -38.5480 102 -38.5480 103 -38.2281 104 -38.2281 105 -38.2281 106 -38.2281 107 -38.4684 108 -38.4684 109 -38.4684 110 -38.4684 111 -39.0719 112 -39.0719 113 -39.0719 114 -39.0719 115 -38.7834 116 -38.7834 117 -38.7834 118 -38.7834 119 -38.5896 120 -38.5896 121 -38.5896 122 -38.5896 123 -38.4379 124 -38.4379 125 -38.4379 126 -38.4379 127 -38.5537 128 -38.5537 129 -38.7157 130 -38.7157 E-fermi : -0.2249 XC(G=0): -8.5569 alpha+bet : -7.7502 Fermi energy: -0.2248796520 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1936 2.00000 2 -28.1936 2.00000 3 -27.8411 2.00000 4 -27.8410 2.00000 5 -27.7489 2.00000 6 -27.7489 2.00000 7 -27.7426 2.00000 8 -27.7425 2.00000 9 -23.5493 2.00000 10 -23.5404 2.00000 11 -23.4836 2.00000 12 -23.4806 2.00000 13 -23.2378 2.00000 14 -23.2321 2.00000 15 -23.1773 2.00000 16 -23.1727 2.00000 17 -20.0843 2.00000 18 -20.0537 2.00000 19 -20.0315 2.00000 20 -20.0007 2.00000 21 -19.9076 2.00000 22 -19.8854 2.00000 23 -19.8722 2.00000 24 -19.8701 2.00000 25 -19.8206 2.00000 26 -19.7986 2.00000 27 -19.7735 2.00000 28 -19.7720 2.00000 29 -19.6918 2.00000 30 -19.6881 2.00000 31 -19.6654 2.00000 32 -19.6571 2.00000 33 -19.6514 2.00000 34 -19.6334 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2.00000 185 -3.3221 2.00000 186 -3.3046 2.00000 187 -3.2835 2.00000 188 -3.2486 2.00000 189 -3.2461 2.00000 190 -3.2215 2.00000 191 -3.1672 2.00000 192 -3.1155 2.00000 193 -3.0987 2.00000 194 -3.0778 2.00000 195 -3.0378 2.00000 196 -2.9695 2.00000 197 -2.9566 2.00000 198 -2.9462 2.00000 199 -2.9297 2.00000 200 -2.8758 2.00000 201 -2.8593 2.00000 202 -2.7931 2.00000 203 -2.7173 2.00000 204 -2.7129 2.00000 205 -2.7000 2.00000 206 -2.6695 2.00000 207 -2.6548 2.00000 208 -2.6380 2.00000 209 -2.5272 2.00000 210 -2.5099 2.00000 211 -2.4246 2.00000 212 -2.3881 2.00000 213 -2.3827 2.00000 214 -2.3780 2.00000 215 -2.3293 2.00000 216 -2.3100 2.00000 217 -2.3017 2.00000 218 -2.2327 2.00000 219 -2.2158 2.00000 220 -2.1359 2.00000 221 -2.0677 2.00000 222 -2.0638 2.00000 223 -2.0462 2.00000 224 -1.9115 2.00000 225 -1.9110 2.00000 226 -1.8986 2.00000 227 -1.8855 2.00000 228 -1.8611 2.00000 229 -1.6798 2.00000 230 -1.6733 2.00000 231 -1.6627 2.00000 232 -1.6558 2.00000 233 -1.6184 2.00000 234 -1.6098 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0.00000 285 6.2244 0.00000 286 6.3970 0.00000 287 6.4561 0.00000 288 6.5196 0.00000 289 6.6612 0.00000 290 6.7492 0.00000 291 6.8616 0.00000 292 6.9532 0.00000 293 7.0057 0.00000 294 7.0376 0.00000 295 7.1767 0.00000 296 7.1968 0.00000 297 7.1988 0.00000 298 7.2766 0.00000 299 7.4213 0.00000 300 7.5032 0.00000 301 7.5116 0.00000 302 7.5131 0.00000 303 7.5955 0.00000 304 7.6012 0.00000 305 7.6207 0.00000 306 7.6345 0.00000 307 7.6527 0.00000 308 7.7478 0.00000 309 7.7871 0.00000 310 7.8148 0.00000 311 7.8430 0.00000 312 7.8549 0.00000 313 7.8773 0.00000 314 7.9632 0.00000 315 7.9637 0.00000 316 7.9709 0.00000 317 8.0101 0.00000 318 8.0149 0.00000 319 8.0517 0.00000 320 8.0917 0.00000 321 8.0966 0.00000 322 8.1309 0.00000 323 8.1652 0.00000 324 8.2440 0.00000 325 8.2778 0.00000 326 8.2797 0.00000 327 8.2943 0.00000 328 8.3175 0.00000 329 8.3879 0.00000 330 8.4369 0.00000 331 8.4740 0.00000 332 8.5104 0.00000 333 8.5237 0.00000 334 8.5376 0.00000 335 8.5385 0.00000 336 8.5930 0.00000 337 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17.53733 5.79297 8.07032 -0.001111 -0.000646 0.007222 7.59683 2.22169 8.17803 -0.001111 0.000646 0.007222 11.36197 2.22169 1.15676 0.001111 0.000646 -0.007222 20.59603 6.27713 2.34233 -0.009155 0.000107 0.000924 18.24379 6.27713 6.77704 0.009155 0.000107 -0.000924 8.30328 1.73753 6.88474 0.009155 -0.000107 -0.000924 10.65552 1.73753 2.45004 -0.009155 -0.000107 0.000924 20.47437 2.17246 5.46919 -0.002047 0.010435 -0.013417 18.36545 2.17246 3.65018 0.002047 0.010435 0.013417 8.42494 5.84220 3.75788 0.002047 -0.010435 0.013417 10.53386 5.84220 5.57690 -0.002047 -0.010435 -0.013417 20.19680 1.69791 6.94629 -0.004927 0.002836 -0.007586 18.64302 1.69791 2.17308 0.004927 0.002836 0.007586 8.70251 6.31675 2.28079 0.004927 -0.002836 0.007586 10.25629 6.31675 7.05399 -0.004927 -0.002836 -0.007586 3.69327 2.01071 3.10278 -0.005485 0.000898 0.004176 15.26553 2.01071 6.23200 0.005485 0.000898 -0.004176 25.20604 6.00395 6.12429 0.005485 -0.000898 -0.004176 13.63378 6.00395 2.99508 -0.005485 -0.000898 0.004176 22.64258 3.19792 2.49744 0.001681 0.002979 0.001594 16.19723 3.19792 6.62193 -0.001681 0.002979 -0.001594 6.25672 4.81674 6.72963 -0.001681 -0.002979 -0.001594 12.70208 4.81674 2.60515 0.001681 -0.002979 0.001594 13.22930 0.00000 7.60003 -0.000215 -0.000000 -0.006673 5.72950 0.00000 1.73475 0.000215 0.000000 0.006673 12.26420 0.00000 8.88225 -0.009359 -0.000000 -0.004557 6.69459 0.00000 0.45253 0.009359 0.000000 0.004557 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6082629132 eV energy without entropy= -689.6082629132 energy(sigma->0) = -689.60826291 d Force = 0.3004093E-03[ 0.256E-03, 0.345E-03] d Energy = 0.3030239E-03-0.261E-05 d Force = 0.1068210E+00[ 0.107E+00, 0.107E+00] d Ewald = 0.7589477E-01 0.309E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000303 1 .order -0.000302 -0.000346 -0.000257 (g-gl).g = 0.727E-03 g.g = 0.185E-02 gl.gl = 0.287E-02 g(Force) = 0.179E-02 g(Stress)= 0.579E-04 ortho = 0.259E-03 gamma = 0.25303 trial = 0.18115 opt step = 0.70646 (harmonic = 0.70646) maximal distance =0.00146750 next E = -689.608635 (d E = -0.00068) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3026189E-03 (-0.1126946E-01) number of electron 559.9999998 magnetization augmentation part 35.0988910 magnetization free energy = -0.677196290329E+03 energy without entropy= -0.677196290329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1742566E-03 (-0.2690264E-03) number of electron 559.9999998 magnetization augmentation part 35.0986844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9321 0.9321 free energy = -0.677196464585E+03 energy without entropy= -0.677196464585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2294599E-04 (-0.1072208E-04) number of electron 559.9999998 magnetization augmentation part 35.0985229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 1.2291 1.2291 free energy = -0.677196441639E+03 energy without entropy= -0.677196441639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8324794E-05 (-0.4277840E-05) number of electron 559.9999998 magnetization augmentation part 35.0985229 magnetization free energy = -0.677196433315E+03 energy without entropy= -0.677196433315E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4748 2 -35.4748 3 -35.1041 4 -35.1041 5 -35.0170 6 -35.0170 7 -35.0170 8 -35.0170 9 -39.0979 10 -39.1381 11 -39.0152 12 -39.0152 13 -39.0104 14 -39.0104 15 -39.0104 16 -39.0104 17 -95.1208 18 -95.1208 19 -95.1208 20 -95.1208 21 -94.8296 22 -94.8296 23 -94.8296 24 -94.8296 25 -93.8590 26 -93.8590 27 -93.3079 28 -93.3079 29 -93.2193 30 -93.2193 31 -93.2193 32 -93.2193 33 -74.3926 34 -74.3926 35 -74.3926 36 -74.3926 37 -74.6162 38 -74.6162 39 -74.6162 40 -74.6162 41 -74.6018 42 -74.6018 43 -74.6018 44 -74.6018 45 -74.8008 46 -74.8008 47 -74.8008 48 -74.8008 49 -74.5633 50 -74.5633 51 -74.5633 52 -74.5633 53 -74.4879 54 -74.4879 55 -74.4879 56 -74.4879 57 -74.6925 58 -74.6925 59 -74.6925 60 -74.6925 61 -74.1574 62 -74.1574 63 -74.1574 64 -74.1574 65 -75.1702 66 -75.1702 67 -74.8449 68 -74.8449 69 -75.0766 70 -75.0766 71 -75.0766 72 -75.0766 73 -74.8262 74 -74.8262 75 -74.8262 76 -74.8262 77 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0.00000 312 7.8528 0.00000 313 7.8760 0.00000 314 7.9626 0.00000 315 7.9635 0.00000 316 7.9687 0.00000 317 8.0134 0.00000 318 8.0142 0.00000 319 8.0492 0.00000 320 8.0936 0.00000 321 8.0964 0.00000 322 8.1303 0.00000 323 8.1669 0.00000 324 8.2447 0.00000 325 8.2782 0.00000 326 8.2804 0.00000 327 8.2948 0.00000 328 8.3155 0.00000 329 8.3876 0.00000 330 8.4371 0.00000 331 8.4742 0.00000 332 8.5140 0.00000 333 8.5235 0.00000 334 8.5383 0.00000 335 8.5384 0.00000 336 8.5923 0.00000 337 8.6232 0.00000 338 8.6298 0.00000 339 8.7324 0.00000 340 8.7446 0.00000 341 8.7617 0.00000 342 8.7737 0.00000 343 8.7936 0.00000 344 8.8219 0.00000 345 8.8371 0.00000 346 8.8824 0.00000 347 8.9205 0.00000 348 8.9629 0.00000 349 8.9737 0.00000 350 9.0559 0.00000 351 9.0624 0.00000 352 9.0684 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1926 2.00000 2 -28.1926 2.00000 3 -27.8397 2.00000 4 -27.8397 2.00000 5 -27.7478 2.00000 6 -27.7478 2.00000 7 -27.7414 2.00000 8 -27.7414 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0.008340 0.000000 -0.002319 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6085891108 eV energy without entropy= -689.6085891108 energy(sigma->0) = -689.60858911 d Force = 0.3138121E-03[-0.114E-03, 0.741E-03] d Energy = 0.3261976E-03-0.124E-04 d Force = 0.3085883E+00[ 0.308E+00, 0.309E+00] d Ewald = 0.2190046E+00 0.896E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.7358476E-03 (-0.1361265E-02) number of electron 559.9999998 magnetization augmentation part 35.0993244 magnetization free energy = -0.677197177487E+03 energy without entropy= -0.677197177487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1935095E-04 (-0.3310415E-04) number of electron 559.9999998 magnetization augmentation part 35.0982412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 1.0128 free energy = -0.677197196838E+03 energy without entropy= -0.677197196838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.2994639E-05 (-0.1192602E-05) number of electron 559.9999998 magnetization augmentation part 35.0982412 magnetization free energy = -0.677197193843E+03 energy without entropy= -0.677197193843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4748 2 -35.4748 3 -35.1038 4 -35.1038 5 -35.0169 6 -35.0169 7 -35.0169 8 -35.0169 9 -39.0986 10 -39.1392 11 -39.0160 12 -39.0160 13 -39.0109 14 -39.0109 15 -39.0109 16 -39.0109 17 -95.1212 18 -95.1212 19 -95.1212 20 -95.1212 21 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.87552 1135.87552 1135.87552 Ewald -5216.34755 -8256.73659 -7166.41512 0.00012 -0.00003 395.73263 Hartree 5996.93769 3953.43536 4398.77343 -0.00000 -0.00000 274.98997 E(xc) -2508.82137 -2513.59579 -2509.89422 0.00007 0.00000 1.14837 Local -9042.33809 -4179.72792 -5497.14530 0.00062 -0.00003 -652.32021 n-local -684.85265 -694.18259 -684.48736 0.00489 -0.00316 -2.35391 augment 156.91117 170.77910 155.77059 -0.00017 0.00016 -0.44311 Kinetic 10176.72200 10399.39221 10181.50083 0.06670 -0.00097 -17.03412 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97801 -15.03111 -13.65864 0.00000 -0.00000 0.44117 ------------------------------------------------------------------------------------- Total 0.10871 0.20820 0.31974 0.00000 -0.00000 0.16078 in kB 0.11458 0.21943 0.33699 0.00000 -0.00000 0.16945 external pressure = 0.22 kB Pullay stress = 0.00 kB 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0.130E-05 0.184E+02 0.707E+01 0.203E-11 -.249E+01 -.165E-03 0.630E-08 0.120E-03 0.131E+02 -.164E-06 -.799E+02 -.135E+02 -.507E-06 0.881E+02 0.392E+00 0.124E-12 -.814E+01 -.256E-03 -.935E-08 -.328E-03 -.131E+02 0.164E-06 0.799E+02 0.135E+02 0.507E-06 -.881E+02 -.392E+00 -.124E-12 0.814E+01 0.256E-03 0.935E-08 0.328E-03 ----------------------------------------------------------------------------------------------- -.172E-10 0.191E-09 -.367E-10 0.357E-12 0.286E-12 0.639E-12 0.455E-14 -.142E-13 -.178E-13 0.149E-10 -.849E-10 -.304E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42709 0.00000 3.86468 0.001878 0.000000 -0.005055 5.53127 0.00000 5.47060 -0.001878 -0.000000 0.005055 2.93382 0.00000 8.85268 -0.004502 -0.000000 0.007999 16.02454 0.00000 0.48260 0.004502 0.000000 -0.007999 22.99116 4.93205 7.78133 -0.001942 0.000278 -0.003697 15.84749 4.93205 1.33906 0.001942 0.000278 0.003697 5.90734 3.08314 1.44650 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15.26544 2.01058 6.23174 0.006864 0.009654 -0.003506 25.20558 6.00461 6.12430 0.006864 -0.009654 -0.003506 13.63307 6.00461 2.99609 -0.006864 -0.009654 0.003506 22.64178 3.19801 2.49833 -0.008385 0.005372 -0.004562 16.19687 3.19801 6.62206 0.008385 0.005372 0.004562 6.25672 4.81719 6.72951 0.008385 -0.005372 0.004562 12.70164 4.81719 2.60577 -0.008385 -0.005372 -0.004562 13.22931 0.00000 7.59975 0.008753 0.000000 -0.008372 5.72905 0.00000 1.73552 -0.008753 -0.000000 0.008372 12.26405 0.00000 8.88170 -0.007831 -0.000000 0.002897 6.69431 0.00000 0.45358 0.007831 0.000000 -0.002897 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6088067517 eV energy without entropy= -689.6088067517 energy(sigma->0) = -689.60880675 d Force = 0.2037240E-03[ 0.186E-03, 0.221E-03] d Energy = 0.2176409E-03-0.139E-04 d Force = 0.1415997E+00[ 0.142E+00, 0.142E+00] d Ewald =-0.1034493E+00 0.245E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000218 1 .order -0.000217 -0.000236 -0.000198 (g-gl).g = 0.259E-02 g.g = 0.228E-02 gl.gl = 0.185E-02 g(Force) = 0.218E-02 g(Stress)= 0.991E-04 ortho =-0.199E-03 gamma = 1.40307 trial = 0.11809 opt step = 0.47234 (harmonic = 0.73740) maximal distance =0.00164951 next E = -689.609326 (d E = -0.00074) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1832976E-02 (-0.1221500E-01) number of electron 559.9999997 magnetization augmentation part 35.1004395 magnetization free energy = -0.677199029814E+03 energy without entropy= -0.677199029814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1708315E-03 (-0.2863293E-03) number of electron 559.9999997 magnetization augmentation part 35.0972881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 1.0000 free energy = -0.677199200646E+03 energy without entropy= -0.677199200646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2597342E-04 (-0.1187543E-04) number of electron 559.9999997 magnetization augmentation part 35.0968512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 1.1388 1.5545 free energy = -0.677199174672E+03 energy without entropy= -0.677199174672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7740331E-05 (-0.4943042E-05) number of electron 559.9999997 magnetization augmentation part 35.0968512 magnetization free energy = -0.677199166932E+03 energy without entropy= -0.677199166932E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4744 2 -35.4744 3 -35.1028 4 -35.1028 5 -35.0168 6 -35.0168 7 -35.0168 8 -35.0168 9 -39.0995 10 -39.1403 11 -39.0184 12 -39.0184 13 -39.0121 14 -39.0121 15 -39.0121 16 -39.0121 17 -95.1220 18 -95.1220 19 -95.1220 20 -95.1220 21 -94.8304 22 -94.8303 23 -94.8304 24 -94.8303 25 -93.8589 26 -93.8589 27 -93.3094 28 -93.3094 29 -93.2177 30 -93.2177 31 -93.2177 32 -93.2177 33 -74.3935 34 -74.3935 35 -74.3935 36 -74.3935 37 -74.6208 38 -74.6208 39 -74.6208 40 -74.6208 41 -74.6041 42 -74.6041 43 -74.6041 44 -74.6041 45 -74.8012 46 -74.8012 47 -74.8012 48 -74.8012 49 -74.5637 50 -74.5637 51 -74.5637 52 -74.5637 53 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----------------------------------------------------------------------------------------------- 0.113E-09 0.130E-09 0.685E-09 0.711E-12 0.761E-12 0.995E-13 0.142E-13 -.151E-13 0.249E-13 -.163E-10 0.135E-10 -.907E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42712 0.00000 3.86485 0.000950 0.000000 -0.004743 5.53111 0.00000 5.47144 -0.000950 -0.000000 0.004743 2.93376 0.00000 8.85393 -0.002686 -0.000000 0.007458 16.02447 0.00000 0.48235 0.002686 0.000000 -0.007458 22.99088 4.93243 7.78236 -0.001351 0.000320 -0.003798 15.84716 4.93243 1.33970 0.001351 0.000320 0.003798 5.90725 3.08336 1.44681 0.001351 -0.000320 0.003798 13.05097 3.08336 7.88948 -0.001351 -0.000320 -0.003798 9.47911 0.00000 4.66814 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.50916 4.00789 4.72170 -0.000000 -0.000000 0.000000 14.44907 4.00789 4.61459 -0.000000 -0.000000 0.000000 19.68593 4.01324 2.14030 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0.000598 12.70124 4.81755 2.60643 0.000098 -0.002728 -0.000598 13.22959 0.00000 7.59994 0.007757 0.000000 -0.006984 5.72864 0.00000 1.73635 -0.007757 -0.000000 0.006984 12.26399 0.00000 8.88186 -0.006562 -0.000000 0.004313 6.69423 0.00000 0.45442 0.006562 0.000000 -0.004313 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6091500705 eV energy without entropy= -689.6091500705 energy(sigma->0) = -689.60915007 d Force = 0.3099730E-03[ 0.618E-04, 0.558E-03] d Energy = 0.3433188E-03-0.333E-04 d Force = 0.4242649E+00[ 0.424E+00, 0.425E+00] d Ewald =-0.3108249E+00 0.735E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.7145336E-03 (-0.6302580E-03) number of electron 559.9999997 magnetization augmentation part 35.0975772 magnetization free energy = -0.677199889206E+03 energy without entropy= -0.677199889206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8761825E-05 (-0.1753843E-04) number of electron 559.9999997 magnetization augmentation part 35.0964899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 0.9482 free energy = -0.677199897968E+03 energy without entropy= -0.677199897968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2735556E-05 (-0.6983510E-06) number of electron 559.9999997 magnetization augmentation part 35.0964899 magnetization free energy = -0.677199895232E+03 energy without entropy= -0.677199895232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-75.0428 86 -75.0428 87 -38.6919 88 -38.6919 89 -39.0897 90 -39.0897 91 -37.9953 92 -37.9953 93 -38.9288 94 -38.9288 95 -38.2286 96 -38.2286 97 -38.2286 98 -38.2286 99 -38.5493 100 -38.5493 101 -38.5493 102 -38.5493 103 -38.2269 104 -38.2269 105 -38.2269 106 -38.2269 107 -38.4678 108 -38.4678 109 -38.4678 110 -38.4678 111 -39.0776 112 -39.0776 113 -39.0776 114 -39.0776 115 -38.7919 116 -38.7920 117 -38.7919 118 -38.7920 119 -38.5913 120 -38.5913 121 -38.5913 122 -38.5913 123 -38.4392 124 -38.4392 125 -38.4392 126 -38.4392 127 -38.5547 128 -38.5547 129 -38.7170 130 -38.7170 E-fermi : -0.2245 XC(G=0): -8.5563 alpha+bet : -7.7490 Fermi energy: -0.2245395146 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1925 2.00000 2 -28.1925 2.00000 3 -27.8385 2.00000 4 -27.8385 2.00000 5 -27.7478 2.00000 6 -27.7478 2.00000 7 -27.7415 2.00000 8 -27.7414 2.00000 9 -23.5485 2.00000 10 -23.5395 2.00000 11 -23.4826 2.00000 12 -23.4796 2.00000 13 -23.2393 2.00000 14 -23.2336 2.00000 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-.531E+02 -.121E+02 -.250E+02 0.677E+01 0.176E+01 0.382E+01 -.211E-03 0.211E-03 0.704E-04 -.592E+02 -.248E-05 0.159E+02 0.663E+02 -.130E-05 -.184E+02 -.706E+01 -.239E-11 0.249E+01 0.177E-03 0.641E-08 0.762E-04 0.592E+02 0.248E-05 -.159E+02 -.663E+02 0.130E-05 0.184E+02 0.706E+01 0.239E-11 -.249E+01 -.177E-03 -.641E-08 -.762E-04 0.131E+02 -.139E-06 -.799E+02 -.135E+02 -.507E-06 0.881E+02 0.394E+00 0.145E-12 -.814E+01 0.604E-04 -.278E-08 -.960E-04 -.131E+02 0.139E-06 0.799E+02 0.135E+02 0.507E-06 -.881E+02 -.394E+00 -.145E-12 0.814E+01 -.604E-04 0.278E-08 0.960E-04 ----------------------------------------------------------------------------------------------- 0.453E-10 0.747E-10 0.194E-09 0.959E-13 -.140E-12 -.583E-12 0.195E-13 0.124E-13 0.107E-13 0.113E-10 0.227E-10 0.986E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42750 0.00000 3.86495 0.000497 0.000000 -0.004894 5.53128 0.00000 5.47161 -0.000497 -0.000000 0.004894 2.93389 0.00000 8.85415 -0.002758 -0.000000 0.007847 16.02489 0.00000 0.48242 0.002758 0.000000 -0.007847 22.99149 4.93247 7.78265 -0.001388 0.000366 -0.004017 15.84756 4.93247 1.33994 0.001388 0.000366 0.004017 5.90742 3.08337 1.44693 0.001388 -0.000366 0.004017 13.05136 3.08337 7.88964 -0.001388 -0.000366 -0.004017 9.47939 0.00000 4.66828 0.000000 0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.50932 4.00792 4.72178 0.000000 0.000000 -0.000000 14.44946 4.00792 4.61479 -0.000000 0.000000 -0.000000 19.68645 4.01328 2.14051 0.000852 0.003951 -0.003162 19.15260 4.01328 6.98207 -0.000852 0.003951 0.003162 9.21247 4.00256 7.08907 -0.000852 -0.003951 0.003162 9.74631 4.00256 2.24750 0.000852 -0.003951 -0.003162 21.31501 5.27296 4.71097 0.011679 0.006078 -0.000176 17.52404 5.27296 4.41161 -0.011679 0.006078 0.000176 7.58391 2.74288 4.51860 -0.011679 -0.006078 0.000176 11.37487 2.74288 4.81796 0.011679 -0.006078 -0.000176 17.02991 2.74702 9.24374 -0.010031 0.002151 0.004484 21.80915 2.74702 -0.12116 0.010031 0.002151 -0.004484 11.86901 5.26883 -0.01417 0.010031 -0.002151 -0.004484 7.08977 5.26883 9.35073 -0.010031 -0.002151 0.004484 3.89564 0.00000 2.55403 -0.003694 -0.000000 0.003515 15.06314 0.00000 6.78254 0.003694 0.000000 -0.003515 2.25155 0.00000 5.77249 -0.003256 -0.000000 0.007515 16.70723 0.00000 3.56407 0.003256 0.000000 -0.007515 23.40146 6.22733 1.02457 -0.000892 0.001404 -0.004662 15.43759 6.22733 8.09801 0.000892 0.001404 0.004662 5.49745 1.78851 8.20501 0.000892 -0.001404 0.004662 13.46133 1.78851 1.13156 -0.000892 -0.001404 -0.004662 20.42557 3.86285 8.56265 -0.006617 -0.002863 -0.000245 18.41348 3.86285 0.55994 0.006617 -0.002863 0.000245 8.47335 4.15299 0.66693 0.006617 0.002863 0.000245 10.48543 4.15299 8.66964 -0.006617 0.002863 -0.000245 20.90754 4.16129 3.82247 -0.004460 0.009177 0.013773 17.93151 4.16129 5.30012 0.004460 0.009177 -0.013773 7.99137 3.85455 5.40711 0.004460 -0.009177 -0.013773 10.96741 3.85455 3.92946 -0.004460 -0.009177 0.013773 20.73492 5.09157 6.05598 -0.006040 0.001122 -0.013699 18.10414 5.09157 3.06661 0.006040 0.001122 0.013699 8.16400 2.92427 3.17360 0.006040 -0.001122 0.013699 10.79478 2.92427 6.16297 -0.006040 -0.001122 -0.013699 20.87132 6.58434 4.11758 -0.007686 -0.004691 -0.001748 17.96773 6.58434 5.00501 0.007686 -0.004691 0.001748 8.02759 1.43151 5.11200 0.007686 0.004691 0.001748 10.93119 1.43151 4.22457 -0.007686 0.004691 -0.001748 20.37046 1.44873 8.85080 -0.004070 0.002138 0.008154 18.46859 1.44873 0.27179 0.004070 0.002138 -0.008154 8.52845 6.56711 0.37878 0.004070 -0.002138 -0.008154 10.43033 6.56711 8.95779 -0.004070 -0.002138 0.008154 21.27266 2.94630 1.25738 0.003099 -0.004257 -0.004517 17.56639 2.94630 7.86521 -0.003099 -0.004257 0.004517 7.62625 5.06955 7.97220 -0.003099 0.004257 0.004517 11.33253 5.06955 1.36437 0.003099 0.004257 -0.004517 22.80211 5.34538 4.81355 0.001029 -0.007816 -0.003498 16.03694 5.34538 4.30904 -0.001029 -0.007816 0.003498 6.09680 2.67047 4.41603 -0.001029 0.007816 0.003498 12.86198 2.67047 4.92054 0.001029 0.007816 -0.003498 3.39897 2.69061 0.11221 0.010259 -0.000241 0.004255 15.55981 2.69061 9.22436 -0.010259 -0.000241 -0.004255 25.49995 5.32523 9.11737 -0.010259 0.000241 -0.004255 13.33910 5.32523 0.00521 0.010259 0.000241 0.004255 0.73735 0.00000 1.94044 -0.006176 -0.000000 0.000643 18.22143 0.00000 7.39613 0.006176 0.000000 -0.000643 10.00584 0.00000 6.63157 -0.000110 -0.000000 -0.004037 8.95294 0.00000 2.70500 0.000110 0.000000 0.004037 3.64519 2.74124 6.11092 -0.004075 0.005419 -0.002681 15.31359 2.74124 3.22565 0.004075 0.005419 0.002681 25.25372 5.27460 3.11866 0.004075 -0.005419 0.002681 13.58533 5.27460 6.00393 -0.004075 -0.005419 -0.002681 20.41133 5.83464 1.47931 0.000484 0.001253 -0.001512 18.42773 5.83464 7.64328 -0.000484 0.001253 0.001512 8.48759 2.18120 7.75027 -0.000484 -0.001253 0.001512 10.47119 2.18120 1.58630 0.000484 -0.001253 -0.001512 19.81938 2.20550 6.19009 0.000896 0.009115 -0.006516 19.01967 2.20550 2.93249 -0.000896 0.009115 0.006516 9.07953 5.81034 3.03948 -0.000896 -0.009115 0.006516 9.87924 5.81034 6.29708 0.000896 -0.009115 -0.006516 3.60225 2.99258 3.18860 0.001429 0.002284 0.001206 15.35653 2.99258 6.14796 -0.001429 0.002284 -0.001206 25.29666 5.02326 6.04097 -0.001429 -0.002284 -0.001206 13.54239 5.02326 3.08161 0.001429 -0.002284 0.001206 12.28419 0.00000 7.90126 -0.001061 -0.000000 -0.004772 6.67459 0.00000 1.43530 0.001061 0.000000 0.004772 1.70342 0.00000 2.12577 -0.009940 -0.000000 0.002063 17.25536 0.00000 7.21080 0.009940 0.000000 -0.002063 0.29481 0.00000 2.80535 0.002671 0.000000 0.003354 18.66397 0.00000 6.53122 -0.002671 -0.000000 -0.003354 10.92317 0.00000 7.02922 -0.000440 -0.000000 -0.010859 8.03561 0.00000 2.30735 0.000440 0.000000 0.010859 9.41242 0.00000 7.40084 -0.002948 -0.000000 -0.000232 9.54636 0.00000 1.93572 0.002948 0.000000 0.000232 4.26557 2.44260 6.84433 0.001320 -0.003129 0.006381 14.69321 2.44260 2.49224 -0.001320 -0.003129 -0.006381 24.63334 5.57324 2.38525 -0.001320 0.003129 -0.006381 14.20571 5.57324 6.73734 0.001320 0.003129 0.006381 3.11355 1.93648 5.87940 -0.001049 -0.011514 -0.001009 15.84523 1.93648 3.45717 0.001049 -0.011514 0.001009 25.78537 6.07936 3.35017 0.001049 0.011514 0.001009 13.05368 6.07936 5.77241 -0.001049 0.011514 -0.001009 21.30153 5.79431 1.05011 -0.001215 0.000956 -0.002864 17.53752 5.79431 8.07247 0.001215 0.000956 0.002864 7.59738 2.22153 8.17946 0.001215 -0.000956 0.002864 11.36139 2.22153 1.15711 -0.001215 -0.000956 -0.002864 20.59441 6.27782 2.34385 -0.006701 0.000185 -0.003101 18.24464 6.27782 6.77874 0.006701 0.000185 0.003101 8.30450 1.73802 6.88573 0.006701 -0.000185 0.003101 10.65427 1.73802 2.45084 -0.006701 -0.000185 -0.003101 20.47364 2.17557 5.46808 0.004729 0.005738 -0.007819 18.36541 2.17557 3.65450 -0.004729 0.005738 0.007819 8.42528 5.84027 3.76149 -0.004729 -0.005738 0.007819 10.53350 5.84027 5.57507 0.004729 -0.005738 -0.007819 20.19799 1.69816 6.94590 0.007477 -0.002813 -0.006991 18.64107 1.69816 2.17668 -0.007477 -0.002813 0.006991 8.70093 6.31768 2.28367 -0.007477 0.002813 0.006991 10.25785 6.31768 7.05289 0.007477 0.002813 -0.006991 3.69268 2.01073 3.10443 -0.005855 0.001272 0.002288 15.26610 2.01073 6.23214 0.005855 0.001272 -0.002288 25.20624 6.00511 6.12514 0.005855 -0.001272 -0.002288 13.63281 6.00511 2.99744 -0.005855 -0.001272 0.002288 22.64169 3.19828 2.49961 0.004109 0.001882 0.001504 16.19736 3.19828 6.62297 -0.004109 0.001882 -0.001504 6.25722 4.81757 6.72996 -0.004109 -0.001882 -0.001504 12.70156 4.81757 2.60661 0.004109 -0.001882 0.001504 13.23008 0.00000 7.60003 0.002426 0.000000 -0.005208 5.72869 0.00000 1.73654 -0.002426 -0.000000 0.005208 12.26432 0.00000 8.88205 -0.006212 -0.000000 0.000410 6.69446 0.00000 0.45452 0.006212 0.000000 -0.000410 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6093317244 eV energy without entropy= -689.6093317244 energy(sigma->0) = -689.60933172 d Force = 0.1689489E-03[ 0.128E-03, 0.210E-03] d Energy = 0.1816539E-03-0.127E-04 d Force =-0.1266524E+00[-0.127E+00,-0.126E+00] d Ewald =-0.3376177E+00 0.211E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000182 1 .order -0.000180 -0.000222 -0.000137 (g-gl).g = 0.361E-03 g.g = 0.114E-02 gl.gl = 0.228E-02 g(Force) = 0.108E-02 g(Stress)= 0.618E-04 ortho = 0.183E-03 gamma = 0.15850 trial = 0.18894 opt step = 0.49657 (harmonic = 0.49657) maximal distance =0.00074495 next E = -689.609442 (d E = -0.00029) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.4 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.033 6.015 0.215 8.264 2 2.033 6.015 0.215 8.264 3 2.056 6.060 0.275 8.390 4 2.056 6.060 0.275 8.390 5 2.040 6.040 0.252 8.331 6 2.040 6.039 0.252 8.331 7 2.040 6.040 0.252 8.331 8 2.040 6.039 0.252 8.331 9 0.257 0.399 0.269 0.925 10 0.249 0.382 0.256 0.887 11 0.264 0.407 0.269 0.939 12 0.264 0.407 0.269 0.939 13 0.256 0.387 0.255 0.898 14 0.256 0.387 0.255 0.898 15 0.256 0.387 0.255 0.898 16 0.256 0.387 0.255 0.898 17 1.048 1.903 0.824 3.775 18 1.048 1.903 0.824 3.775 19 1.048 1.903 0.824 3.775 20 1.048 1.903 0.824 3.775 21 1.050 1.901 0.819 3.770 22 1.050 1.901 0.819 3.770 23 1.050 1.901 0.819 3.770 24 1.050 1.901 0.819 3.770 25 1.318 2.857 0.004 4.179 26 1.318 2.857 0.004 4.179 27 1.318 2.846 0.002 4.167 28 1.318 2.846 0.002 4.167 29 1.317 2.859 0.003 4.179 30 1.317 2.859 0.003 4.179 31 1.317 2.859 0.003 4.179 32 1.317 2.859 0.003 4.179 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 2.923 0.016 4.202 38 1.263 2.923 0.016 4.202 39 1.263 2.923 0.016 4.202 40 1.263 2.923 0.016 4.202 41 1.263 2.924 0.016 4.203 42 1.263 2.924 0.016 4.203 43 1.263 2.924 0.016 4.203 44 1.263 2.924 0.016 4.203 45 1.258 2.925 0.014 4.197 46 1.258 2.925 0.014 4.197 47 1.258 2.925 0.014 4.197 48 1.258 2.925 0.014 4.197 49 1.257 2.921 0.013 4.192 50 1.257 2.921 0.013 4.192 51 1.257 2.921 0.013 4.192 52 1.257 2.921 0.013 4.192 53 1.260 2.921 0.015 4.196 54 1.260 2.921 0.015 4.196 55 1.260 2.921 0.015 4.196 56 1.260 2.921 0.015 4.196 57 1.260 2.925 0.015 4.199 58 1.260 2.925 0.015 4.199 59 1.260 2.925 0.015 4.199 60 1.260 2.925 0.015 4.199 61 1.270 2.900 0.017 4.187 62 1.270 2.900 0.017 4.187 63 1.270 2.900 0.017 4.187 64 1.270 2.900 0.017 4.187 65 1.232 2.992 0.012 4.236 66 1.232 2.992 0.012 4.236 67 1.231 3.000 0.012 4.242 68 1.231 3.000 0.012 4.242 69 1.238 2.976 0.012 4.225 70 1.238 2.976 0.012 4.225 71 1.238 2.976 0.012 4.225 72 1.238 2.976 0.012 4.225 73 1.242 2.969 0.013 4.225 74 1.242 2.969 0.013 4.225 75 1.242 2.969 0.013 4.225 76 1.242 2.969 0.013 4.225 77 1.239 2.976 0.013 4.228 78 1.239 2.976 0.013 4.228 79 1.239 2.976 0.013 4.228 80 1.239 2.976 0.013 4.228 81 1.232 2.992 0.012 4.236 82 1.232 2.992 0.012 4.236 83 1.232 2.992 0.012 4.236 84 1.232 2.992 0.012 4.236 85 1.239 2.965 0.012 4.216 86 1.239 2.965 0.012 4.216 87 0.149 0.006 0.000 0.156 88 0.149 0.006 0.000 0.156 89 0.155 0.006 0.000 0.161 90 0.155 0.006 0.000 0.161 91 0.142 0.006 0.000 0.148 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 0.149 96 0.143 0.006 0.000 0.149 97 0.143 0.006 0.000 0.149 98 0.143 0.006 0.000 0.149 99 0.147 0.006 0.000 0.153 100 0.147 0.006 0.000 0.153 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 0.148 0.006 0.000 0.155 104 0.148 0.006 0.000 0.155 105 0.148 0.006 0.000 0.155 106 0.148 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 0.154 0.006 0.000 0.160 112 0.154 0.006 0.000 0.160 113 0.154 0.006 0.000 0.160 114 0.154 0.006 0.000 0.160 115 0.149 0.006 0.000 0.156 116 0.149 0.006 0.000 0.156 117 0.149 0.006 0.000 0.156 118 0.149 0.006 0.000 0.156 119 0.148 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 0.146 0.006 0.000 0.153 124 0.146 0.006 0.000 0.153 125 0.146 0.006 0.000 0.153 126 0.146 0.006 0.000 0.153 127 0.147 0.006 0.000 0.154 128 0.147 0.006 0.000 0.154 129 0.151 0.006 0.000 0.157 130 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 111.45 248.80 11.44 371.69 total amount of memory used by VASP MPI-rank0 537294. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 333785. kBytes fftplans : 18739. kBytes grid : 92147. kBytes one-center: 1054. kBytes wavefun : 61569. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 72952.781 User time (sec): 72910.672 System time (sec): 42.108 Elapsed time (sec): 73129.023 Maximum memory used (kb): 648132. Average memory used (kb): N/A Minor page faults: 1061746 Major page faults: 0 Voluntary context switches: 4164