iterations/neb0_image09_iter30_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 05:30:58 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.352 0.538- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.318 0.599 0.615- 94 1.61 39 1.62 51 1.64 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.841 0.539- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.658 0.653- 97 1.64 92 1.64 82 1.66 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.544 0.218 0.653- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.623 0.485 0.722- 101 1.64 95 1.64 92 1.67 100 1.67 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.307 0.190 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.354 0.443 0.596- 10 1.62 7 1.64 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.192 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.375 0.688 0.560- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 14 1.63 12 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.932 0.545 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.200 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.652- 17 1.65 30 1.67 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.824 0.719 0.587- 28 1.66 24 1.66 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.671 0.573 0.665- 24 1.64 31 1.67 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.674- 117 0.97 10 1.61 95 0.561 0.337 0.700- 30 1.61 31 1.64 96 0.544 0.277 0.588- 110 0.98 30 1.65 97 0.832 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.159 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.434 0.761- 115 0.97 31 1.67 101 0.526 0.571 0.766- 116 0.96 31 1.64 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.614 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.502 0.766- 100 0.97 116 0.551 0.558 0.806- 101 0.96 117 0.372 0.684 0.704- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304589790 0.089663830 0.609563250 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.341173170 0.351622880 0.537518130 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318150070 0.598990360 0.614945670 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339414240 0.841482220 0.538620050 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811974670 0.122324110 0.616803470 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831655820 0.353870120 0.536237170 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814311530 0.657531510 0.653126840 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834502220 0.856211020 0.545331760 0.964345070 0.388952780 0.650488810 0.544222730 0.217717400 0.653352500 0.623215000 0.485050920 0.722049060 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307373690 0.189563030 0.553107130 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.354140370 0.442728880 0.596033290 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191598550 0.405982540 0.514748980 0.260968990 0.073721060 0.356579720 0.151084690 0.075477690 0.636788510 0.007642540 0.148162020 0.336411780 0.895626750 0.231813750 0.657735690 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374653380 0.688490210 0.560470170 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371843540 0.943500920 0.592016560 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180657430 0.867734450 0.519821540 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932400510 0.545406400 0.677191530 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781121300 0.200316550 0.555867400 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914291020 0.430336720 0.586316370 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699735130 0.437325480 0.514793800 0.752439570 0.100971920 0.360115750 0.667527250 0.098116880 0.651887960 0.501895550 0.189427200 0.338209490 0.394837890 0.147545080 0.663328600 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823500800 0.718934200 0.586986250 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885073010 0.978776580 0.593507200 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687300180 0.908838340 0.519562460 0.769855280 0.625497020 0.360065400 0.671177640 0.573209960 0.664502910 0.513820880 0.684917630 0.334504850 0.399128000 0.618561260 0.674411810 0.560660420 0.337335470 0.700494340 0.544386030 0.277420130 0.587573090 0.831732100 0.782428300 0.699402550 0.121026180 0.365045900 0.671867450 0.158734160 0.650771100 0.621728210 0.757919690 0.433605360 0.760663810 0.525952820 0.571056300 0.766291870 0.096791500 0.115537260 0.107740110 0.193364540 0.301292740 0.073019520 0.089579700 0.615576420 0.110035070 0.203678490 0.791602890 0.071338170 0.585996230 0.087408040 0.108517420 0.682739690 0.267541050 0.072060390 0.586266540 0.587110340 0.108789430 0.688228400 0.765275110 0.071383700 0.613702290 0.232957740 0.563372930 0.081341650 0.018383600 0.618375740 0.770347220 0.860302850 0.695508390 0.145935430 0.267509780 0.672662610 0.106297900 0.617742980 0.654626230 0.829189470 0.502126330 0.766428260 0.550760770 0.557995420 0.805502360 0.371850700 0.684310220 0.703509430 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.217E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 59 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12179140 0.13152380 0.38629400 0.36746055 0.12542235 0.30742974 0.30458979 0.08966383 0.60956325 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34117317 0.35162288 0.53751813 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31815007 0.59899036 0.61494567 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33941424 0.84148222 0.53862005 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81197467 0.12232411 0.61680347 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83165582 0.35387012 0.53623717 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81431153 0.65753151 0.65312684 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83450222 0.85621102 0.54533176 0.96434507 0.38895278 0.65048881 0.54422273 0.21771740 0.65335250 0.62321500 0.48505092 0.72204906 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30737369 0.18956303 0.55310713 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35414037 0.44272888 0.59603329 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19159855 0.40598254 0.51474898 0.26096899 0.07372106 0.35657972 0.15108469 0.07547769 0.63678851 0.00764254 0.14816202 0.33641178 0.89562675 0.23181375 0.65773569 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37465338 0.68849021 0.56047017 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37184354 0.94350092 0.59201656 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18065743 0.86773445 0.51982154 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93240051 0.54540640 0.67719153 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78112130 0.20031655 0.55586740 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91429102 0.43033672 0.58631637 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69973513 0.43732548 0.51479380 0.75243957 0.10097192 0.36011575 0.66752725 0.09811688 0.65188796 0.50189555 0.18942720 0.33820949 0.39483789 0.14754508 0.66332860 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82350080 0.71893420 0.58698625 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88507301 0.97877658 0.59350720 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68730018 0.90883834 0.51956246 0.76985528 0.62549702 0.36006540 0.67117764 0.57320996 0.66450291 0.51382088 0.68491763 0.33450485 0.39912800 0.61856126 0.67441181 0.56066042 0.33733547 0.70049434 0.54438603 0.27742013 0.58757309 0.83173210 0.78242830 0.69940255 0.12102618 0.36504590 0.67186745 0.15873416 0.65077110 0.62172821 0.75791969 0.43360536 0.76066381 0.52595282 0.57105630 0.76629187 0.09679150 0.11553726 0.10774011 0.19336454 0.30129274 0.07301952 0.08957970 0.61557642 0.11003507 0.20367849 0.79160289 0.07133817 0.58599623 0.08740804 0.10851742 0.68273969 0.26754105 0.07206039 0.58626654 0.58711034 0.10878943 0.68822840 0.76527511 0.07138370 0.61370229 0.23295774 0.56337293 0.08134165 0.01838360 0.61837574 0.77034722 0.86030285 0.69550839 0.14593543 0.26750978 0.67266261 0.10629790 0.61774298 0.65462623 0.82918947 0.50212633 0.76642826 0.55076077 0.55799542 0.80550236 0.37185070 0.68431022 0.70350943 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96802038 0.87371305 14.28065276 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32450054 3.42632586 12.59280274 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10015609 5.83675374 14.40675037 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30736097 8.19967203 12.61861817 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91214102 1.19196527 14.45027432 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10392044 3.44822369 12.56279282 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93491213 6.40719744 15.30124661 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13165667 8.34319417 12.77585797 9.39688695 3.79008035 15.23944368 5.30308043 2.12150802 15.30653330 6.07280639 4.72649138 16.91593432 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99514759 1.84716282 12.95801685 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.45085709 4.31409188 13.96367719 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86699758 3.95602378 12.05937438 2.54296535 0.71836160 8.35383557 1.47221757 0.73547876 14.91847744 0.07447136 1.44373813 7.88134753 8.72727365 2.25886736 15.40922127 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.65074242 6.70886892 13.13051579 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62336244 9.19377488 13.86957452 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76038381 8.45548216 12.17821270 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08560894 5.31461449 15.86502646 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61149591 1.95194856 13.02268357 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90914427 4.19333871 13.73603230 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81844302 4.26143942 12.06042441 7.33201195 0.98390270 8.43667655 6.50459913 0.95608228 15.27222252 4.89063085 1.84583925 7.92346370 3.84742675 1.43772647 15.54025018 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02445532 7.00552490 13.75172603 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62443463 9.53751220 13.90449676 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69727289 8.85601161 12.17214305 7.50171620 6.09504312 8.43549697 6.54016970 5.58554128 15.56776153 5.00683508 6.67405656 7.83667258 3.88923095 6.02745886 15.79990407 5.46325454 3.28710477 16.41095724 5.30467168 2.70327052 13.76547433 8.10466374 7.62423173 16.38537913 1.17931783 3.55712406 15.74029562 1.54675645 6.34132185 14.56564955 7.38541199 4.22518938 17.82058833 5.12505258 5.56455533 17.95244072 0.94316735 1.12583203 2.52410082 1.88420595 2.93589287 1.71067795 0.87289326 5.99837362 2.57786641 1.98470838 7.71363187 1.67128782 5.71013478 0.85173191 2.54231139 6.65283402 2.60700560 1.68820776 5.71276877 5.72099103 2.54868395 6.70631776 7.45708556 1.67235448 5.98011150 2.27001477 13.19852072 0.79261907 0.17913568 14.48710896 7.50650982 8.38306627 16.29414800 1.42204153 2.60670090 15.75892438 1.03580075 6.01948527 15.33637384 8.07988754 4.89287964 17.95563602 5.36678919 5.43728593 18.87105153 3.62343221 6.66813776 16.48159380 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 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 non-local projection operator 1352 Maximum index for augmentation-charges 1353 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236318E+04 (-0.2386288E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -76256.97754938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89785624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01367070 eigenvalues EBANDS = -1930.53284000 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.31824400 eV energy without entropy = 4236.30457330 energy(sigma->0) = 4236.31368710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662799E+04 (-0.4562446E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -76256.97754938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89785624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01183499 eigenvalues EBANDS = -6593.32989104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.48064275 eV energy without entropy = -426.49247774 energy(sigma->0) = -426.48458775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5163601E+03 (-0.5141586E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -76256.97754938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89785624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16486700 eigenvalues EBANDS = -7109.84298981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.84070952 eV energy without entropy = -943.00557652 energy(sigma->0) = -942.89566519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238155E+02 (-0.1233603E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -76256.97754938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89785624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17061684 eigenvalues EBANDS = -7122.23029079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22226066 eV energy without entropy = -955.39287750 energy(sigma->0) = -955.27913294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4077805E+00 (-0.4072441E+00) number of electron 560.0000418 magnetization augmentation part 51.8815531 magnetization Broyden mixing: rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01 rms(prec ) = 0.84374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -76256.97754938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89785624 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17012049 eigenvalues EBANDS = -7122.63757494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63004116 eV energy without entropy = -955.80016165 energy(sigma->0) = -955.68674799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079709E+03 (-0.4713770E+02) number of electron 560.0000346 magnetization augmentation part 42.2426662 magnetization Broyden mixing: rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01 rms(prec ) = 0.37985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -77584.09217358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.74931417 PAW double counting = 45894.85689938 -45498.22265327 entropy T*S EENTRO = 0.07090186 eigenvalues EBANDS = -5747.59582463 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.65917505 eV energy without entropy = -847.73007691 energy(sigma->0) = -847.68280900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.6234342E+00 (-0.1478305E+01) number of electron 560.0000344 magnetization augmentation part 41.5588364 magnetization Broyden mixing: rms(total) = 0.14814E+01 rms(broyden)= 0.14811E+01 rms(prec ) = 0.15117E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 1.2859 1.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -77803.00166531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.88946570 PAW double counting = 65489.20427761 -65092.24643371 entropy T*S EENTRO = 0.11211829 eigenvalues EBANDS = -5539.56786444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03574085 eV energy without entropy = -847.14785914 energy(sigma->0) = -847.07311361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3217139E+00 (-0.2009707E+00) number of electron 560.0000350 magnetization augmentation part 41.7756778 magnetization Broyden mixing: rms(total) = 0.60696E+00 rms(broyden)= 0.60687E+00 rms(prec ) = 0.62620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 1.0708 1.0708 2.3022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -77918.35786743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94948606 PAW double counting = 75907.66050072 -75510.72345562 entropy T*S EENTRO = 0.04692640 eigenvalues EBANDS = -5427.86397814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71402699 eV energy without entropy = -846.76095339 energy(sigma->0) = -846.72966913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.9565303E-01 (-0.7474526E-01) number of electron 560.0000349 magnetization augmentation part 41.7070625 magnetization Broyden mixing: rms(total) = 0.13865E+00 rms(broyden)= 0.13850E+00 rms(prec ) = 0.15276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 2.4806 1.1354 1.1354 0.8418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78036.11287377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.98777440 PAW double counting = 82716.10146518 -82319.71701828 entropy T*S EENTRO = 0.04660227 eigenvalues EBANDS = -5314.49868478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61837396 eV energy without entropy = -846.66497623 energy(sigma->0) = -846.63390805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1523293E-01 (-0.1517146E-01) number of electron 560.0000348 magnetization augmentation part 41.6698014 magnetization Broyden mixing: rms(total) = 0.12418E+00 rms(broyden)= 0.12381E+00 rms(prec ) = 0.13789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2327 2.5031 1.2262 1.0881 0.6730 0.6730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78069.19690269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11811184 PAW double counting = 83233.01541407 -82836.66433682 entropy T*S EENTRO = 0.07400123 eigenvalues EBANDS = -5282.52378967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60314103 eV energy without entropy = -846.67714225 energy(sigma->0) = -846.62780810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3732 total energy-change (2. order) : 0.1744716E-01 (-0.3124713E-02) number of electron 560.0000348 magnetization augmentation part 41.6676648 magnetization Broyden mixing: rms(total) = 0.10371E+00 rms(broyden)= 0.10306E+00 rms(prec ) = 0.12111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 2.5247 1.5382 1.0213 0.9718 0.9718 0.3142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78077.53995433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24261855 PAW double counting = 83119.94498209 -82723.55760250 entropy T*S EENTRO = 0.10567394 eigenvalues EBANDS = -5274.35577263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58569386 eV energy without entropy = -846.69136780 energy(sigma->0) = -846.62091851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) : 0.2249998E-01 (-0.2928703E-02) number of electron 560.0000349 magnetization augmentation part 41.6701516 magnetization Broyden mixing: rms(total) = 0.10794E+00 rms(broyden)= 0.10731E+00 rms(prec ) = 0.12450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 2.5374 1.6149 1.0109 0.9081 0.9081 0.3862 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78085.92585617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38306017 PAW double counting = 82850.89761582 -82454.44529942 entropy T*S EENTRO = 0.12600017 eigenvalues EBANDS = -5266.17307547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56319389 eV energy without entropy = -846.68919405 energy(sigma->0) = -846.60519394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) : 0.9553168E-02 (-0.3769652E-02) number of electron 560.0000347 magnetization augmentation part 41.6668614 magnetization Broyden mixing: rms(total) = 0.54776E-01 rms(broyden)= 0.54199E-01 rms(prec ) = 0.64354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 2.5574 1.6082 1.0414 1.0366 1.0366 0.4753 0.4753 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78093.95901078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46360366 PAW double counting = 82799.92804234 -82403.46060557 entropy T*S EENTRO = 0.13448461 eigenvalues EBANDS = -5258.23451598 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55364072 eV energy without entropy = -846.68812532 energy(sigma->0) = -846.59846892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5056186E-02 (-0.2188377E-02) number of electron 560.0000348 magnetization augmentation part 41.6712958 magnetization Broyden mixing: rms(total) = 0.31264E-01 rms(broyden)= 0.31174E-01 rms(prec ) = 0.42783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 2.5609 1.8740 1.1227 1.1227 1.0451 0.7855 0.4535 0.4535 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78102.61234369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53654245 PAW double counting = 82691.66489696 -82295.16230730 entropy T*S EENTRO = 0.13752884 eigenvalues EBANDS = -5249.68726281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54858453 eV energy without entropy = -846.68611337 energy(sigma->0) = -846.59442748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1865019E-02 (-0.1387627E-02) number of electron 560.0000347 magnetization augmentation part 41.6698208 magnetization Broyden mixing: rms(total) = 0.40350E-01 rms(broyden)= 0.40114E-01 rms(prec ) = 0.53269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0440 2.5929 1.6736 1.2473 1.2473 1.0725 0.7980 0.7980 0.3658 0.3658 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78114.63573411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62884839 PAW double counting = 82551.12789457 -82154.59331001 entropy T*S EENTRO = 0.14156193 eigenvalues EBANDS = -5237.79034130 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54671951 eV energy without entropy = -846.68828144 energy(sigma->0) = -846.59390682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) :-0.9555733E-04 (-0.3511144E-02) number of electron 560.0000348 magnetization augmentation part 41.6685182 magnetization Broyden mixing: rms(total) = 0.41472E-01 rms(broyden)= 0.41116E-01 rms(prec ) = 0.53728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0622 2.5559 2.5559 1.1376 1.1376 1.0598 1.0598 0.5755 0.5755 0.4205 0.3311 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78119.69530024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66089653 PAW double counting = 82550.42118561 -82153.88053104 entropy T*S EENTRO = 0.13995418 eigenvalues EBANDS = -5232.76738111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54681507 eV energy without entropy = -846.68676924 energy(sigma->0) = -846.59346646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1762295E-02 (-0.1237473E-02) number of electron 560.0000347 magnetization augmentation part 41.6676356 magnetization Broyden mixing: rms(total) = 0.20144E-01 rms(broyden)= 0.19864E-01 rms(prec ) = 0.27922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0689 2.5688 2.5688 1.3615 1.3615 1.0623 1.0623 0.6832 0.6832 0.4664 0.4664 0.2805 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78131.75318586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72404464 PAW double counting = 82420.34006594 -82023.76834050 entropy T*S EENTRO = 0.14492924 eigenvalues EBANDS = -5220.80692726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54505277 eV energy without entropy = -846.68998201 energy(sigma->0) = -846.59336252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1357341E-02 (-0.4701419E-03) number of electron 560.0000348 magnetization augmentation part 41.6673022 magnetization Broyden mixing: rms(total) = 0.10952E-01 rms(broyden)= 0.10842E-01 rms(prec ) = 0.16548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 2.7699 2.5440 1.5296 1.5296 1.0824 1.0824 0.8194 0.8194 0.5905 0.4631 0.4631 0.2820 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78139.22435429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74278432 PAW double counting = 82428.02868915 -82031.44921461 entropy T*S EENTRO = 0.14527108 eigenvalues EBANDS = -5213.36394679 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54641012 eV energy without entropy = -846.69168120 energy(sigma->0) = -846.59483381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3152743E-02 (-0.2196906E-03) number of electron 560.0000348 magnetization augmentation part 41.6674220 magnetization Broyden mixing: rms(total) = 0.11050E-01 rms(broyden)= 0.11014E-01 rms(prec ) = 0.15123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1024 3.0844 2.5567 1.6363 1.2920 1.2920 1.0689 0.8386 0.8386 0.7542 0.5975 0.4649 0.4649 0.2822 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78148.67584977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77017268 PAW double counting = 82436.02670660 -82039.43884864 entropy T*S EENTRO = 0.14715045 eigenvalues EBANDS = -5203.95325519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54956286 eV energy without entropy = -846.69671331 energy(sigma->0) = -846.59861301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.2473521E-02 (-0.1442369E-03) number of electron 560.0000347 magnetization augmentation part 41.6677194 magnetization Broyden mixing: rms(total) = 0.62411E-02 rms(broyden)= 0.61781E-02 rms(prec ) = 0.85155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 3.8478 2.6072 1.7533 1.4949 1.4949 1.0279 0.9519 0.9519 0.7237 0.7237 0.4597 0.4597 0.4685 0.2823 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78154.07626804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78550256 PAW double counting = 82439.23456308 -82042.64393611 entropy T*S EENTRO = 0.14813843 eigenvalues EBANDS = -5198.57439732 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55203638 eV energy without entropy = -846.70017481 energy(sigma->0) = -846.60141586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2864752E-02 (-0.8943759E-04) number of electron 560.0000347 magnetization augmentation part 41.6673510 magnetization Broyden mixing: rms(total) = 0.10486E-01 rms(broyden)= 0.10431E-01 rms(prec ) = 0.14056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 4.3763 2.6095 2.3582 1.3850 1.3850 1.0347 1.0347 0.8536 0.6879 0.6879 0.5883 0.5883 0.4635 0.4635 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78158.94114104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79841761 PAW double counting = 82442.54636725 -82045.95483557 entropy T*S EENTRO = 0.14862714 eigenvalues EBANDS = -5193.72669754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55490113 eV energy without entropy = -846.70352828 energy(sigma->0) = -846.60444351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1087937E-02 (-0.6205088E-04) number of electron 560.0000347 magnetization augmentation part 41.6671040 magnetization Broyden mixing: rms(total) = 0.34662E-02 rms(broyden)= 0.33752E-02 rms(prec ) = 0.42458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 4.8315 2.6690 2.4723 1.4337 1.4337 1.0666 1.0666 0.9796 0.8327 0.8327 0.7147 0.7147 0.5284 0.4654 0.4654 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78161.02726155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80060654 PAW double counting = 82466.36878386 -82069.78034598 entropy T*S EENTRO = 0.14843192 eigenvalues EBANDS = -5191.64056488 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55598907 eV energy without entropy = -846.70442099 energy(sigma->0) = -846.60546638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1238658E-02 (-0.2331088E-04) number of electron 560.0000347 magnetization augmentation part 41.6667393 magnetization Broyden mixing: rms(total) = 0.24253E-02 rms(broyden)= 0.24218E-02 rms(prec ) = 0.31882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 5.5208 2.7048 2.4078 1.7279 1.3190 1.3190 1.0652 1.0652 0.8349 0.8349 0.7870 0.7870 0.5751 0.5751 0.4665 0.4665 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78162.93691344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80482192 PAW double counting = 82475.49419463 -82078.90828168 entropy T*S EENTRO = 0.14836090 eigenvalues EBANDS = -5189.73377107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55722773 eV energy without entropy = -846.70558863 energy(sigma->0) = -846.60668136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) :-0.6067893E-03 (-0.4991854E-05) number of electron 560.0000347 magnetization augmentation part 41.6666988 magnetization Broyden mixing: rms(total) = 0.15026E-02 rms(broyden)= 0.14968E-02 rms(prec ) = 0.19490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 6.5992 2.8797 2.5286 2.0454 1.2923 1.2923 1.1205 1.1205 1.0811 0.8915 0.8038 0.8038 0.6207 0.6207 0.5644 0.4657 0.4657 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78163.69023439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80454605 PAW double counting = 82474.55749485 -82077.97241215 entropy T*S EENTRO = 0.14829463 eigenvalues EBANDS = -5188.97988452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55783452 eV energy without entropy = -846.70612915 energy(sigma->0) = -846.60726606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2274 total energy-change (2. order) :-0.3753243E-03 (-0.3065523E-05) number of electron 560.0000347 magnetization augmentation part 41.6667500 magnetization Broyden mixing: rms(total) = 0.10412E-02 rms(broyden)= 0.10391E-02 rms(prec ) = 0.12522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 6.8745 2.9625 2.5080 2.2751 1.3492 1.3492 1.1819 1.1819 1.0911 0.7944 0.7944 0.8933 0.6705 0.6705 0.6058 0.6058 0.4659 0.4659 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78164.18991668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80405315 PAW double counting = 82475.38864723 -82078.80409211 entropy T*S EENTRO = 0.14816724 eigenvalues EBANDS = -5188.47942968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55820984 eV energy without entropy = -846.70637708 energy(sigma->0) = -846.60759892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1427094E-03 (-0.1019292E-05) number of electron 560.0000347 magnetization augmentation part 41.6667575 magnetization Broyden mixing: rms(total) = 0.77230E-03 rms(broyden)= 0.76662E-03 rms(prec ) = 0.93184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 7.1052 3.0429 2.4661 2.4661 1.3921 1.3921 1.0439 1.0439 1.0628 1.0628 0.9837 0.8101 0.8101 0.7010 0.7010 0.5907 0.5907 0.4660 0.4660 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78164.38817836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80403961 PAW double counting = 82474.19106202 -82077.60642744 entropy T*S EENTRO = 0.14812039 eigenvalues EBANDS = -5188.28132980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55835255 eV energy without entropy = -846.70647294 energy(sigma->0) = -846.60772601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.7056159E-04 (-0.8633405E-06) number of electron 560.0000347 magnetization augmentation part 41.6667345 magnetization Broyden mixing: rms(total) = 0.85028E-03 rms(broyden)= 0.84806E-03 rms(prec ) = 0.11215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 7.2124 2.7286 2.7286 2.7215 1.6844 1.3937 1.3937 1.1265 1.1265 1.1306 0.8192 0.8192 0.8799 0.8799 0.7946 0.6473 0.6473 0.5802 0.4659 0.4659 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78164.47511502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80410033 PAW double counting = 82473.17168822 -82076.58702480 entropy T*S EENTRO = 0.14809160 eigenvalues EBANDS = -5188.19452445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55842311 eV energy without entropy = -846.70651471 energy(sigma->0) = -846.60778698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.4104435E-04 (-0.4261556E-06) number of electron 560.0000347 magnetization augmentation part 41.6667386 magnetization Broyden mixing: rms(total) = 0.55083E-03 rms(broyden)= 0.54932E-03 rms(prec ) = 0.66696E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 7.8093 3.7882 2.6449 2.6449 2.6342 1.4326 1.4326 1.0025 1.0025 1.0330 1.0330 0.8264 0.8264 1.0111 0.9441 0.6701 0.6701 0.6547 0.5955 0.4659 0.4659 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78164.52746710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80450523 PAW double counting = 82472.50622901 -82075.92131690 entropy T*S EENTRO = 0.14806186 eigenvalues EBANDS = -5188.14283727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55846416 eV energy without entropy = -846.70652602 energy(sigma->0) = -846.60781811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3086302E-04 (-0.2564370E-06) number of electron 560.0000347 magnetization augmentation part 41.6667452 magnetization Broyden mixing: rms(total) = 0.27883E-03 rms(broyden)= 0.27672E-03 rms(prec ) = 0.30588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 7.9679 3.9439 2.6445 2.4506 2.4506 1.3914 1.3914 1.1470 1.1470 1.1371 1.1371 0.8204 0.8204 0.9519 0.8476 0.8476 0.6724 0.6724 0.6763 0.5926 0.4659 0.4659 0.2821 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78164.54532882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80441252 PAW double counting = 82472.97561700 -82076.39082431 entropy T*S EENTRO = 0.14801916 eigenvalues EBANDS = -5188.12475159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55849502 eV energy without entropy = -846.70651418 energy(sigma->0) = -846.60783474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1514753E-05 (-0.1608459E-06) number of electron 560.0000347 magnetization augmentation part 41.6667452 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.85719002 -Hartree energ DENC = -78164.54311188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80445447 PAW double counting = 82473.07500998 -82076.49025595 entropy T*S EENTRO = 0.14801698 eigenvalues EBANDS = -5188.12697114 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55849653 eV energy without entropy = -846.70651352 energy(sigma->0) = -846.60783553 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0887 2 -90.1049 3 -90.1256 4 -89.9125 5 -89.9709 6 -90.0987 7 -90.2798 8 -90.0378 9 -90.0602 10 -89.6238 11 -89.9121 12 -90.2154 13 -90.0965 14 -90.0103 15 -90.2152 16 -90.0643 17 -90.9562 18 -89.9165 19 -90.1857 20 -90.0661 21 -90.2392 22 -90.0117 23 -89.9909 24 -90.5074 25 -89.9173 26 -90.3411 27 -90.0772 28 -91.0571 29 -90.6409 30 -90.3984 31 -90.1813 32 -75.4661 33 -76.0845 34 -75.9794 35 -76.0127 36 -76.4620 37 -75.9370 38 -75.9748 39 -75.6370 40 -75.9784 41 -76.1279 42 -76.0000 43 -75.7281 44 -75.9653 45 -76.2421 46 -75.9389 47 -76.4651 48 -75.4483 49 -75.9341 50 -75.9347 51 -75.7911 52 -76.4492 53 -76.0443 54 -75.9916 55 -76.1052 56 -75.9860 57 -76.0988 58 -75.9961 59 -76.1467 60 -75.9334 61 -75.9016 62 -76.3187 63 -75.4547 64 -76.2580 65 -75.9399 66 -76.6926 67 -76.4951 68 -76.1989 69 -75.9405 70 -76.3862 71 -75.9978 72 -76.1826 73 -75.9916 74 -76.3338 75 -76.0078 76 -76.5356 77 -76.0585 78 -76.1958 79 -75.4528 80 -75.8807 81 -75.9211 82 -76.3958 83 -76.5000 84 -75.9905 85 -75.9694 86 -76.7212 87 -76.0075 88 -76.3148 89 -76.0039 90 -76.2311 91 -75.9444 92 -75.9779 93 -75.9595 94 -75.8705 95 -76.2063 96 -76.1966 97 -76.1400 98 -76.1319 99 -75.7037 100 -75.7103 101 -76.0991 102 -38.9466 103 -40.6938 104 -38.9597 105 -40.6731 106 -38.9289 107 -40.7210 108 -38.9474 109 -40.7272 110 -40.2107 111 -40.2118 112 -40.4273 113 -39.9798 114 -39.7302 115 -40.0235 116 -40.5660 117 -40.1071 E-fermi : -2.2962 XC(G=0): -6.1307 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1970 2.00000 2 -21.6750 2.00000 3 -21.6205 2.00000 4 -21.5183 2.00000 5 -21.4874 2.00000 6 -21.3734 2.00000 7 -21.3653 2.00000 8 -21.3384 2.00000 9 -21.3078 2.00000 10 -21.2715 2.00000 11 -21.2626 2.00000 12 -21.2443 2.00000 13 -21.1749 2.00000 14 -21.1016 2.00000 15 -21.0208 2.00000 16 -20.9566 2.00000 17 -20.9132 2.00000 18 -20.9042 2.00000 19 -20.8454 2.00000 20 -20.8092 2.00000 21 -20.7637 2.00000 22 -20.7571 2.00000 23 -20.7412 2.00000 24 -20.6837 2.00000 25 -20.5887 2.00000 26 -20.5252 2.00000 27 -20.4381 2.00000 28 -20.4026 2.00000 29 -20.3347 2.00000 30 -20.3178 2.00000 31 -20.3005 2.00000 32 -20.2690 2.00000 33 -20.2638 2.00000 34 -20.1924 2.00000 35 -20.1820 2.00000 36 -20.1084 2.00000 37 -20.0915 2.00000 38 -20.0741 2.00000 39 -20.0457 2.00000 40 -20.0230 2.00000 41 -19.9753 2.00000 42 -19.9571 2.00000 43 -19.9256 2.00000 44 -19.8852 2.00000 45 -19.8646 2.00000 46 -19.8268 2.00000 47 -19.8033 2.00000 48 -19.7921 2.00000 49 -19.7774 2.00000 50 -19.7372 2.00000 51 -19.7229 2.00000 52 -19.7157 2.00000 53 -19.6972 2.00000 54 -19.6777 2.00000 55 -19.6623 2.00000 56 -19.6582 2.00000 57 -19.6515 2.00000 58 -19.6318 2.00000 59 -19.6290 2.00000 60 -19.6280 2.00000 61 -19.6197 2.00000 62 -19.6105 2.00000 63 -19.6068 2.00000 64 -19.5890 2.00000 65 -19.5752 2.00000 66 -19.5592 2.00000 67 -19.5429 2.00000 68 -19.5379 2.00000 69 -19.5275 2.00000 70 -19.3881 2.00000 71 -11.5235 2.00000 72 -11.0887 2.00000 73 -11.0043 2.00000 74 -10.7561 2.00000 75 -10.7469 2.00000 76 -10.7094 2.00000 77 -10.6872 2.00000 78 -10.6478 2.00000 79 -10.6153 2.00000 80 -10.4740 2.00000 81 -10.3209 2.00000 82 -9.9586 2.00000 83 -9.9432 2.00000 84 -9.8807 2.00000 85 -9.7772 2.00000 86 -9.7600 2.00000 87 -9.7390 2.00000 88 -9.6794 2.00000 89 -9.6740 2.00000 90 -9.5661 2.00000 91 -9.5498 2.00000 92 -9.2688 2.00000 93 -9.0095 2.00000 94 -8.8920 2.00000 95 -8.8562 2.00000 96 -8.7886 2.00000 97 -8.7321 2.00000 98 -8.7147 2.00000 99 -8.6135 2.00000 100 -8.5724 2.00000 101 -8.5483 2.00000 102 -8.4985 2.00000 103 -8.4102 2.00000 104 -8.3611 2.00000 105 -8.2868 2.00000 106 -8.2407 2.00000 107 -8.2045 2.00000 108 -8.0983 2.00000 109 -8.0192 2.00000 110 -8.0097 2.00000 111 -7.9962 2.00000 112 -7.9794 2.00000 113 -7.8931 2.00000 114 -7.8718 2.00000 115 -7.8648 2.00000 116 -7.8220 2.00000 117 -7.8085 2.00000 118 -7.7921 2.00000 119 -7.7419 2.00000 120 -7.7126 2.00000 121 -7.6851 2.00000 122 -7.6388 2.00000 123 -7.6343 2.00000 124 -7.5949 2.00000 125 -7.5522 2.00000 126 -7.5235 2.00000 127 -7.5016 2.00000 128 -7.4671 2.00000 129 -7.4567 2.00000 130 -7.4417 2.00000 131 -7.3926 2.00000 132 -7.3866 2.00000 133 -7.3397 2.00000 134 -7.3230 2.00000 135 -7.3208 2.00000 136 -7.2266 2.00000 137 -7.1787 2.00000 138 -7.1534 2.00000 139 -6.9544 2.00000 140 -6.8523 2.00000 141 -6.7128 2.00000 142 -6.3445 2.00000 143 -6.0527 2.00000 144 -5.8034 2.00000 145 -5.7312 2.00000 146 -5.6536 2.00000 147 -5.6493 2.00000 148 -5.5716 2.00000 149 -5.4946 2.00000 150 -5.4678 2.00000 151 -5.4135 2.00000 152 -5.3985 2.00000 153 -5.3754 2.00000 154 -5.3400 2.00000 155 -5.3243 2.00000 156 -5.2825 2.00000 157 -5.2626 2.00000 158 -5.2599 2.00000 159 -5.2347 2.00000 160 -5.2061 2.00000 161 -5.1843 2.00000 162 -5.1467 2.00000 163 -5.1301 2.00000 164 -5.1150 2.00000 165 -5.0998 2.00000 166 -5.0815 2.00000 167 -5.0312 2.00000 168 -4.9839 2.00000 169 -4.9513 2.00000 170 -4.9226 2.00000 171 -4.9003 2.00000 172 -4.8841 2.00000 173 -4.8761 2.00000 174 -4.8339 2.00000 175 -4.8170 2.00000 176 -4.8015 2.00000 177 -4.7753 2.00000 178 -4.7470 2.00000 179 -4.7024 2.00000 180 -4.6904 2.00000 181 -4.6624 2.00000 182 -4.6362 2.00000 183 -4.6285 2.00000 184 -4.6205 2.00000 185 -4.5731 2.00000 186 -4.5550 2.00000 187 -4.5417 2.00000 188 -4.5294 2.00000 189 -4.5275 2.00000 190 -4.5070 2.00000 191 -4.4945 2.00000 192 -4.4293 2.00000 193 -4.4229 2.00000 194 -4.4031 2.00000 195 -4.3926 2.00000 196 -4.3865 2.00000 197 -4.3331 2.00000 198 -4.3249 2.00000 199 -4.3185 2.00000 200 -4.2700 2.00000 201 -4.2357 2.00000 202 -4.1953 2.00000 203 -4.1705 2.00000 204 -4.1507 2.00000 205 -4.1351 2.00000 206 -4.1177 2.00000 207 -4.1001 2.00000 208 -4.0708 2.00000 209 -4.0533 2.00000 210 -4.0330 2.00000 211 -4.0274 2.00000 212 -4.0042 2.00000 213 -3.9674 2.00000 214 -3.9059 2.00000 215 -3.8702 2.00000 216 -3.8555 2.00000 217 -3.8410 2.00000 218 -3.8000 2.00000 219 -3.7735 2.00000 220 -3.7637 2.00000 221 -3.7505 2.00000 222 -3.7260 2.00000 223 -3.7081 2.00000 224 -3.6849 2.00000 225 -3.6500 2.00000 226 -3.6171 2.00000 227 -3.6051 2.00000 228 -3.5821 2.00000 229 -3.5736 2.00000 230 -3.5634 2.00000 231 -3.5498 2.00000 232 -3.5429 2.00000 233 -3.5315 2.00000 234 -3.4859 2.00000 235 -3.4658 2.00000 236 -3.4154 2.00000 237 -3.4107 2.00000 238 -3.3988 2.00000 239 -3.3758 2.00000 240 -3.3588 2.00000 241 -3.3520 2.00000 242 -3.3066 2.00000 243 -3.2871 2.00000 244 -3.2726 2.00000 245 -3.2406 2.00000 246 -3.2177 2.00000 247 -3.1816 2.00000 248 -3.1581 2.00000 249 -3.1481 2.00000 250 -3.1429 2.00000 251 -3.1169 2.00000 252 -3.1136 2.00000 253 -3.0732 2.00000 254 -3.0468 2.00000 255 -3.0315 2.00000 256 -2.9996 2.00001 257 -2.9873 2.00001 258 -2.9534 2.00003 259 -2.9506 2.00004 260 -2.9352 2.00006 261 -2.9302 2.00007 262 -2.8907 2.00022 263 -2.8742 2.00034 264 -2.8554 2.00056 265 -2.8438 2.00075 266 -2.8035 2.00197 267 -2.7489 2.00623 268 -2.7370 2.00783 269 -2.6899 2.01769 270 -2.6610 2.02706 271 -2.6517 2.03061 272 -2.5937 2.05643 273 -2.5414 2.07092 274 -2.5306 2.06998 275 -2.5000 2.05392 276 -2.4873 2.03978 277 -2.4484 1.95881 278 -2.4219 1.86474 279 -2.3931 1.72286 280 -2.3867 1.68599 281 2.7061 -0.00000 282 3.1153 0.00000 283 3.6562 0.00000 284 4.0476 0.00000 285 4.3700 0.00000 286 4.3869 0.00000 287 4.4821 0.00000 288 4.5813 0.00000 289 4.6712 0.00000 290 4.8502 0.00000 291 4.9976 0.00000 292 5.0700 0.00000 293 5.1051 0.00000 294 5.2486 0.00000 295 5.2995 0.00000 296 5.3509 0.00000 297 5.3956 0.00000 298 5.4548 0.00000 299 5.5149 0.00000 300 5.5588 0.00000 301 5.5813 0.00000 302 5.7384 0.00000 303 5.7823 0.00000 304 5.8266 0.00000 305 5.8902 0.00000 306 5.9518 0.00000 307 6.0241 0.00000 308 6.1293 0.00000 309 6.1483 0.00000 310 6.2296 0.00000 311 6.2399 0.00000 312 6.2837 0.00000 313 6.3294 0.00000 314 6.3802 0.00000 315 6.4265 0.00000 316 6.4398 0.00000 317 6.4717 0.00000 318 6.4983 0.00000 319 6.5455 0.00000 320 6.5736 0.00000 321 6.6194 0.00000 322 6.6218 0.00000 323 6.6461 0.00000 324 6.7103 0.00000 325 6.7321 0.00000 326 6.7826 0.00000 327 6.7996 0.00000 328 6.8283 0.00000 329 6.8628 0.00000 330 6.8907 0.00000 331 6.9167 0.00000 332 6.9473 0.00000 333 6.9662 0.00000 334 7.0065 0.00000 335 7.0275 0.00000 336 7.0787 0.00000 337 7.1098 0.00000 338 7.1275 0.00000 339 7.1571 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1784 2.00000 2 -21.7124 2.00000 3 -21.5839 2.00000 4 -21.5204 2.00000 5 -21.4524 2.00000 6 -21.4357 2.00000 7 -21.4029 2.00000 8 -21.3363 2.00000 9 -21.2674 2.00000 10 -21.2497 2.00000 11 -21.2243 2.00000 12 -21.1842 2.00000 13 -21.1493 2.00000 14 -21.1278 2.00000 15 -21.1147 2.00000 16 -21.0973 2.00000 17 -21.0235 2.00000 18 -20.9812 2.00000 19 -20.8201 2.00000 20 -20.7639 2.00000 21 -20.7304 2.00000 22 -20.7219 2.00000 23 -20.6638 2.00000 24 -20.6231 2.00000 25 -20.4921 2.00000 26 -20.4746 2.00000 27 -20.4494 2.00000 28 -20.4211 2.00000 29 -20.4109 2.00000 30 -20.3679 2.00000 31 -20.2686 2.00000 32 -20.2527 2.00000 33 -20.2221 2.00000 34 -20.1665 2.00000 35 -20.1452 2.00000 36 -20.1432 2.00000 37 -20.1211 2.00000 38 -20.0575 2.00000 39 -20.0169 2.00000 40 -20.0097 2.00000 41 -19.9631 2.00000 42 -19.9289 2.00000 43 -19.9050 2.00000 44 -19.8780 2.00000 45 -19.8606 2.00000 46 -19.8356 2.00000 47 -19.8227 2.00000 48 -19.7933 2.00000 49 -19.7751 2.00000 50 -19.7653 2.00000 51 -19.7470 2.00000 52 -19.7136 2.00000 53 -19.7033 2.00000 54 -19.6948 2.00000 55 -19.6761 2.00000 56 -19.6598 2.00000 57 -19.6512 2.00000 58 -19.6398 2.00000 59 -19.6360 2.00000 60 -19.6299 2.00000 61 -19.6294 2.00000 62 -19.6215 2.00000 63 -19.6171 2.00000 64 -19.6025 2.00000 65 -19.5885 2.00000 66 -19.5606 2.00000 67 -19.5408 2.00000 68 -19.5381 2.00000 69 -19.5309 2.00000 70 -19.3850 2.00000 71 -11.2934 2.00000 72 -11.2027 2.00000 73 -10.9906 2.00000 74 -10.8893 2.00000 75 -10.8432 2.00000 76 -10.6755 2.00000 77 -10.5138 2.00000 78 -10.4894 2.00000 79 -10.4451 2.00000 80 -10.4078 2.00000 81 -10.3673 2.00000 82 -10.3276 2.00000 83 -10.2942 2.00000 84 -10.1676 2.00000 85 -9.8425 2.00000 86 -9.7917 2.00000 87 -9.7816 2.00000 88 -9.6607 2.00000 89 -9.3388 2.00000 90 -9.1510 2.00000 91 -9.1206 2.00000 92 -9.0653 2.00000 93 -9.0514 2.00000 94 -9.0216 2.00000 95 -8.9923 2.00000 96 -8.9140 2.00000 97 -8.8822 2.00000 98 -8.7831 2.00000 99 -8.7235 2.00000 100 -8.6820 2.00000 101 -8.5832 2.00000 102 -8.5138 2.00000 103 -8.3863 2.00000 104 -8.3388 2.00000 105 -8.2747 2.00000 106 -8.2054 2.00000 107 -8.1494 2.00000 108 -8.0971 2.00000 109 -8.0423 2.00000 110 -8.0127 2.00000 111 -8.0058 2.00000 112 -7.9966 2.00000 113 -7.9278 2.00000 114 -7.8577 2.00000 115 -7.8332 2.00000 116 -7.8106 2.00000 117 -7.8021 2.00000 118 -7.7600 2.00000 119 -7.7334 2.00000 120 -7.6923 2.00000 121 -7.6584 2.00000 122 -7.5924 2.00000 123 -7.5912 2.00000 124 -7.5541 2.00000 125 -7.5480 2.00000 126 -7.5341 2.00000 127 -7.5001 2.00000 128 -7.4851 2.00000 129 -7.4659 2.00000 130 -7.4371 2.00000 131 -7.3995 2.00000 132 -7.3748 2.00000 133 -7.3668 2.00000 134 -7.3412 2.00000 135 -7.3276 2.00000 136 -7.2805 2.00000 137 -7.2367 2.00000 138 -7.1939 2.00000 139 -6.9149 2.00000 140 -6.8454 2.00000 141 -6.6977 2.00000 142 -6.3945 2.00000 143 -5.9770 2.00000 144 -5.8417 2.00000 145 -5.7051 2.00000 146 -5.6918 2.00000 147 -5.6854 2.00000 148 -5.5756 2.00000 149 -5.5419 2.00000 150 -5.4401 2.00000 151 -5.4367 2.00000 152 -5.4006 2.00000 153 -5.3762 2.00000 154 -5.3510 2.00000 155 -5.2953 2.00000 156 -5.2661 2.00000 157 -5.2146 2.00000 158 -5.2060 2.00000 159 -5.1867 2.00000 160 -5.1728 2.00000 161 -5.1541 2.00000 162 -5.1268 2.00000 163 -5.1099 2.00000 164 -5.0809 2.00000 165 -5.0587 2.00000 166 -5.0556 2.00000 167 -5.0317 2.00000 168 -5.0061 2.00000 169 -4.9669 2.00000 170 -4.9554 2.00000 171 -4.9368 2.00000 172 -4.9147 2.00000 173 -4.9100 2.00000 174 -4.8822 2.00000 175 -4.8689 2.00000 176 -4.8379 2.00000 177 -4.8274 2.00000 178 -4.7461 2.00000 179 -4.7286 2.00000 180 -4.7097 2.00000 181 -4.6861 2.00000 182 -4.6562 2.00000 183 -4.6215 2.00000 184 -4.5974 2.00000 185 -4.5801 2.00000 186 -4.5496 2.00000 187 -4.5471 2.00000 188 -4.5165 2.00000 189 -4.5054 2.00000 190 -4.4615 2.00000 191 -4.4606 2.00000 192 -4.4328 2.00000 193 -4.4157 2.00000 194 -4.3922 2.00000 195 -4.3775 2.00000 196 -4.3568 2.00000 197 -4.3180 2.00000 198 -4.2775 2.00000 199 -4.2661 2.00000 200 -4.2586 2.00000 201 -4.2361 2.00000 202 -4.1922 2.00000 203 -4.1672 2.00000 204 -4.1185 2.00000 205 -4.1044 2.00000 206 -4.0828 2.00000 207 -4.0769 2.00000 208 -4.0346 2.00000 209 -4.0262 2.00000 210 -4.0002 2.00000 211 -3.9843 2.00000 212 -3.9549 2.00000 213 -3.9487 2.00000 214 -3.9337 2.00000 215 -3.9181 2.00000 216 -3.8945 2.00000 217 -3.8669 2.00000 218 -3.8343 2.00000 219 -3.7918 2.00000 220 -3.7847 2.00000 221 -3.7676 2.00000 222 -3.7564 2.00000 223 -3.7283 2.00000 224 -3.7145 2.00000 225 -3.7022 2.00000 226 -3.6624 2.00000 227 -3.6556 2.00000 228 -3.6161 2.00000 229 -3.6036 2.00000 230 -3.5902 2.00000 231 -3.5605 2.00000 232 -3.5604 2.00000 233 -3.5420 2.00000 234 -3.5006 2.00000 235 -3.4862 2.00000 236 -3.4541 2.00000 237 -3.4294 2.00000 238 -3.4134 2.00000 239 -3.3880 2.00000 240 -3.3745 2.00000 241 -3.3422 2.00000 242 -3.2726 2.00000 243 -3.2453 2.00000 244 -3.2397 2.00000 245 -3.2220 2.00000 246 -3.2045 2.00000 247 -3.1827 2.00000 248 -3.1624 2.00000 249 -3.1487 2.00000 250 -3.1324 2.00000 251 -3.1005 2.00000 252 -3.0625 2.00000 253 -3.0604 2.00000 254 -3.0397 2.00000 255 -3.0098 2.00001 256 -2.9948 2.00001 257 -2.9735 2.00002 258 -2.9611 2.00003 259 -2.9379 2.00006 260 -2.9177 2.00010 261 -2.9095 2.00013 262 -2.8846 2.00026 263 -2.8630 2.00046 264 -2.8365 2.00090 265 -2.8056 2.00187 266 -2.7955 2.00235 267 -2.7630 2.00471 268 -2.7148 2.01172 269 -2.7057 2.01367 270 -2.6909 2.01741 271 -2.6004 2.05341 272 -2.5977 2.05463 273 -2.5735 2.06451 274 -2.5318 2.07019 275 -2.5158 2.06506 276 -2.4869 2.03912 277 -2.4818 2.03185 278 -2.4610 1.99175 279 -2.4381 1.92635 280 -2.4033 1.77785 281 2.9817 -0.00000 282 3.5237 0.00000 283 3.6135 0.00000 284 3.7718 0.00000 285 4.0492 0.00000 286 4.2316 0.00000 287 4.4614 0.00000 288 4.6549 0.00000 289 4.7139 0.00000 290 4.7519 0.00000 291 4.7873 0.00000 292 4.8927 0.00000 293 5.0572 0.00000 294 5.1200 0.00000 295 5.1875 0.00000 296 5.2863 0.00000 297 5.4698 0.00000 298 5.5713 0.00000 299 5.6379 0.00000 300 5.6475 0.00000 301 5.7599 0.00000 302 5.7899 0.00000 303 5.8356 0.00000 304 5.9095 0.00000 305 5.9631 0.00000 306 6.0021 0.00000 307 6.0385 0.00000 308 6.1217 0.00000 309 6.1780 0.00000 310 6.2193 0.00000 311 6.2270 0.00000 312 6.2541 0.00000 313 6.2947 0.00000 314 6.3544 0.00000 315 6.4280 0.00000 316 6.4693 0.00000 317 6.4872 0.00000 318 6.5558 0.00000 319 6.5871 0.00000 320 6.6104 0.00000 321 6.6705 0.00000 322 6.6825 0.00000 323 6.7085 0.00000 324 6.7533 0.00000 325 6.7804 0.00000 326 6.7983 0.00000 327 6.8307 0.00000 328 6.8559 0.00000 329 6.8776 0.00000 330 6.9046 0.00000 331 6.9319 0.00000 332 6.9449 0.00000 333 6.9719 0.00000 334 6.9953 0.00000 335 7.0293 0.00000 336 7.0396 0.00000 337 7.0700 0.00000 338 7.1302 0.00000 339 7.1672 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1847 2.00000 2 -21.6647 2.00000 3 -21.5755 2.00000 4 -21.5318 2.00000 5 -21.4897 2.00000 6 -21.4464 2.00000 7 -21.4265 2.00000 8 -21.2963 2.00000 9 -21.2348 2.00000 10 -21.2242 2.00000 11 -21.2135 2.00000 12 -21.2068 2.00000 13 -21.1808 2.00000 14 -21.1249 2.00000 15 -21.1154 2.00000 16 -21.1025 2.00000 17 -21.1008 2.00000 18 -20.9314 2.00000 19 -20.8296 2.00000 20 -20.8084 2.00000 21 -20.7530 2.00000 22 -20.6875 2.00000 23 -20.6417 2.00000 24 -20.5496 2.00000 25 -20.5120 2.00000 26 -20.4847 2.00000 27 -20.4648 2.00000 28 -20.4138 2.00000 29 -20.3940 2.00000 30 -20.3797 2.00000 31 -20.2952 2.00000 32 -20.2462 2.00000 33 -20.1970 2.00000 34 -20.1891 2.00000 35 -20.1868 2.00000 36 -20.1791 2.00000 37 -20.0972 2.00000 38 -20.0428 2.00000 39 -20.0208 2.00000 40 -19.9911 2.00000 41 -19.9472 2.00000 42 -19.9295 2.00000 43 -19.9031 2.00000 44 -19.8791 2.00000 45 -19.8453 2.00000 46 -19.8333 2.00000 47 -19.8031 2.00000 48 -19.7967 2.00000 49 -19.7646 2.00000 50 -19.7410 2.00000 51 -19.7220 2.00000 52 -19.7092 2.00000 53 -19.7010 2.00000 54 -19.6931 2.00000 55 -19.6719 2.00000 56 -19.6581 2.00000 57 -19.6530 2.00000 58 -19.6497 2.00000 59 -19.6392 2.00000 60 -19.6280 2.00000 61 -19.6114 2.00000 62 -19.6048 2.00000 63 -19.5993 2.00000 64 -19.5966 2.00000 65 -19.5955 2.00000 66 -19.5864 2.00000 67 -19.5835 2.00000 68 -19.5766 2.00000 69 -19.5584 2.00000 70 -19.3837 2.00000 71 -11.3221 2.00000 72 -11.2563 2.00000 73 -11.0259 2.00000 74 -10.9053 2.00000 75 -10.7036 2.00000 76 -10.6271 2.00000 77 -10.5324 2.00000 78 -10.4489 2.00000 79 -10.4167 2.00000 80 -10.3597 2.00000 81 -10.3534 2.00000 82 -10.3437 2.00000 83 -10.3054 2.00000 84 -10.2526 2.00000 85 -9.9052 2.00000 86 -9.8880 2.00000 87 -9.6858 2.00000 88 -9.6576 2.00000 89 -9.2830 2.00000 90 -9.1465 2.00000 91 -9.1209 2.00000 92 -9.0766 2.00000 93 -9.0373 2.00000 94 -9.0320 2.00000 95 -8.9722 2.00000 96 -8.9625 2.00000 97 -8.9013 2.00000 98 -8.7172 2.00000 99 -8.6417 2.00000 100 -8.4901 2.00000 101 -8.4634 2.00000 102 -8.4391 2.00000 103 -8.4100 2.00000 104 -8.3866 2.00000 105 -8.3680 2.00000 106 -8.2974 2.00000 107 -8.2628 2.00000 108 -8.2413 2.00000 109 -8.2015 2.00000 110 -8.0842 2.00000 111 -8.0071 2.00000 112 -7.9475 2.00000 113 -7.9297 2.00000 114 -7.8648 2.00000 115 -7.8405 2.00000 116 -7.8078 2.00000 117 -7.7772 2.00000 118 -7.7692 2.00000 119 -7.7158 2.00000 120 -7.6627 2.00000 121 -7.6459 2.00000 122 -7.6197 2.00000 123 -7.5853 2.00000 124 -7.5667 2.00000 125 -7.5488 2.00000 126 -7.5278 2.00000 127 -7.5243 2.00000 128 -7.5085 2.00000 129 -7.4517 2.00000 130 -7.4379 2.00000 131 -7.4140 2.00000 132 -7.3928 2.00000 133 -7.3864 2.00000 134 -7.3245 2.00000 135 -7.2798 2.00000 136 -7.2688 2.00000 137 -7.2378 2.00000 138 -7.1617 2.00000 139 -6.9556 2.00000 140 -6.8467 2.00000 141 -6.7180 2.00000 142 -6.3397 2.00000 143 -6.0062 2.00000 144 -5.8166 2.00000 145 -5.6707 2.00000 146 -5.6219 2.00000 147 -5.5079 2.00000 148 -5.4864 2.00000 149 -5.4811 2.00000 150 -5.4482 2.00000 151 -5.4100 2.00000 152 -5.4002 2.00000 153 -5.3752 2.00000 154 -5.3693 2.00000 155 -5.3448 2.00000 156 -5.3130 2.00000 157 -5.2970 2.00000 158 -5.2818 2.00000 159 -5.2259 2.00000 160 -5.2009 2.00000 161 -5.1776 2.00000 162 -5.1445 2.00000 163 -5.0945 2.00000 164 -5.0858 2.00000 165 -5.0458 2.00000 166 -5.0308 2.00000 167 -5.0130 2.00000 168 -4.9885 2.00000 169 -4.9475 2.00000 170 -4.9401 2.00000 171 -4.9220 2.00000 172 -4.9009 2.00000 173 -4.8885 2.00000 174 -4.8823 2.00000 175 -4.8258 2.00000 176 -4.7912 2.00000 177 -4.7718 2.00000 178 -4.7398 2.00000 179 -4.7333 2.00000 180 -4.7010 2.00000 181 -4.6834 2.00000 182 -4.6714 2.00000 183 -4.6435 2.00000 184 -4.6315 2.00000 185 -4.5967 2.00000 186 -4.5937 2.00000 187 -4.5766 2.00000 188 -4.5630 2.00000 189 -4.5337 2.00000 190 -4.5115 2.00000 191 -4.4841 2.00000 192 -4.4511 2.00000 193 -4.4296 2.00000 194 -4.3990 2.00000 195 -4.3904 2.00000 196 -4.3611 2.00000 197 -4.3306 2.00000 198 -4.3155 2.00000 199 -4.2802 2.00000 200 -4.2349 2.00000 201 -4.2028 2.00000 202 -4.1780 2.00000 203 -4.1376 2.00000 204 -4.1242 2.00000 205 -4.0948 2.00000 206 -4.0689 2.00000 207 -4.0665 2.00000 208 -4.0389 2.00000 209 -4.0333 2.00000 210 -4.0127 2.00000 211 -3.9939 2.00000 212 -3.9627 2.00000 213 -3.9360 2.00000 214 -3.9170 2.00000 215 -3.9080 2.00000 216 -3.8945 2.00000 217 -3.8489 2.00000 218 -3.8419 2.00000 219 -3.8198 2.00000 220 -3.7911 2.00000 221 -3.7841 2.00000 222 -3.7475 2.00000 223 -3.7345 2.00000 224 -3.7232 2.00000 225 -3.6691 2.00000 226 -3.6578 2.00000 227 -3.6548 2.00000 228 -3.6153 2.00000 229 -3.5971 2.00000 230 -3.5701 2.00000 231 -3.5374 2.00000 232 -3.5361 2.00000 233 -3.5222 2.00000 234 -3.4944 2.00000 235 -3.4443 2.00000 236 -3.4313 2.00000 237 -3.4145 2.00000 238 -3.4093 2.00000 239 -3.3401 2.00000 240 -3.3297 2.00000 241 -3.3048 2.00000 242 -3.2682 2.00000 243 -3.2557 2.00000 244 -3.2404 2.00000 245 -3.2070 2.00000 246 -3.2002 2.00000 247 -3.1870 2.00000 248 -3.1802 2.00000 249 -3.1427 2.00000 250 -3.1331 2.00000 251 -3.1272 2.00000 252 -3.1016 2.00000 253 -3.0830 2.00000 254 -3.0798 2.00000 255 -3.0441 2.00000 256 -3.0367 2.00000 257 -3.0041 2.00001 258 -2.9750 2.00002 259 -2.9577 2.00003 260 -2.9435 2.00005 261 -2.8956 2.00019 262 -2.8823 2.00027 263 -2.8598 2.00050 264 -2.8432 2.00076 265 -2.8193 2.00136 266 -2.7948 2.00239 267 -2.7750 2.00367 268 -2.7319 2.00862 269 -2.7207 2.01056 270 -2.6802 2.02052 271 -2.6188 2.04492 272 -2.5972 2.05487 273 -2.5904 2.05787 274 -2.5373 2.07080 275 -2.5083 2.06062 276 -2.4996 2.05356 277 -2.4431 1.94269 278 -2.4213 1.86209 279 -2.4174 1.84546 280 -2.4093 1.80772 281 3.2048 0.00000 282 3.3694 0.00000 283 3.5892 0.00000 284 3.6095 0.00000 285 4.1034 0.00000 286 4.2259 0.00000 287 4.3736 0.00000 288 4.6225 0.00000 289 4.6675 0.00000 290 4.7116 0.00000 291 4.8667 0.00000 292 4.8957 0.00000 293 5.1094 0.00000 294 5.1491 0.00000 295 5.2899 0.00000 296 5.3474 0.00000 297 5.5170 0.00000 298 5.5840 0.00000 299 5.6498 0.00000 300 5.6664 0.00000 301 5.7301 0.00000 302 5.7433 0.00000 303 5.7915 0.00000 304 5.8437 0.00000 305 5.9084 0.00000 306 5.9583 0.00000 307 5.9983 0.00000 308 6.0882 0.00000 309 6.1644 0.00000 310 6.1862 0.00000 311 6.2589 0.00000 312 6.2726 0.00000 313 6.3099 0.00000 314 6.4191 0.00000 315 6.4441 0.00000 316 6.4838 0.00000 317 6.5040 0.00000 318 6.5226 0.00000 319 6.5567 0.00000 320 6.5759 0.00000 321 6.6332 0.00000 322 6.6804 0.00000 323 6.6876 0.00000 324 6.7272 0.00000 325 6.7657 0.00000 326 6.7918 0.00000 327 6.8474 0.00000 328 6.8848 0.00000 329 6.9121 0.00000 330 6.9285 0.00000 331 6.9539 0.00000 332 6.9737 0.00000 333 7.0160 0.00000 334 7.0260 0.00000 335 7.0579 0.00000 336 7.0934 0.00000 337 7.1110 0.00000 338 7.1471 0.00000 339 7.1704 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1674 2.00000 2 -21.6793 2.00000 3 -21.5475 2.00000 4 -21.5067 2.00000 5 -21.4590 2.00000 6 -21.4177 2.00000 7 -21.3995 2.00000 8 -21.3749 2.00000 9 -21.3663 2.00000 10 -21.3299 2.00000 11 -21.2759 2.00000 12 -21.2187 2.00000 13 -21.1609 2.00000 14 -21.0957 2.00000 15 -21.0761 2.00000 16 -21.0459 2.00000 17 -20.9550 2.00000 18 -20.9372 2.00000 19 -20.8869 2.00000 20 -20.8076 2.00000 21 -20.7598 2.00000 22 -20.7442 2.00000 23 -20.6620 2.00000 24 -20.5786 2.00000 25 -20.5326 2.00000 26 -20.5083 2.00000 27 -20.4399 2.00000 28 -20.3975 2.00000 29 -20.3359 2.00000 30 -20.3045 2.00000 31 -20.2727 2.00000 32 -20.2293 2.00000 33 -20.2120 2.00000 34 -20.1841 2.00000 35 -20.1488 2.00000 36 -20.0821 2.00000 37 -20.0234 2.00000 38 -20.0114 2.00000 39 -19.9973 2.00000 40 -19.9945 2.00000 41 -19.9848 2.00000 42 -19.9592 2.00000 43 -19.9507 2.00000 44 -19.9158 2.00000 45 -19.8601 2.00000 46 -19.8319 2.00000 47 -19.8121 2.00000 48 -19.7919 2.00000 49 -19.7808 2.00000 50 -19.7736 2.00000 51 -19.7314 2.00000 52 -19.7110 2.00000 53 -19.7004 2.00000 54 -19.6949 2.00000 55 -19.6741 2.00000 56 -19.6633 2.00000 57 -19.6602 2.00000 58 -19.6425 2.00000 59 -19.6389 2.00000 60 -19.6303 2.00000 61 -19.6275 2.00000 62 -19.6195 2.00000 63 -19.6108 2.00000 64 -19.6036 2.00000 65 -19.5906 2.00000 66 -19.5882 2.00000 67 -19.5842 2.00000 68 -19.5795 2.00000 69 -19.5729 2.00000 70 -19.3793 2.00000 71 -11.1531 2.00000 72 -11.0151 2.00000 73 -10.9539 2.00000 74 -10.9219 2.00000 75 -10.8918 2.00000 76 -10.7299 2.00000 77 -10.6824 2.00000 78 -10.6259 2.00000 79 -10.5712 2.00000 80 -10.5347 2.00000 81 -10.3409 2.00000 82 -10.2073 2.00000 83 -10.1842 2.00000 84 -10.1492 2.00000 85 -9.8111 2.00000 86 -9.7744 2.00000 87 -9.7303 2.00000 88 -9.5805 2.00000 89 -9.3711 2.00000 90 -9.2838 2.00000 91 -9.2447 2.00000 92 -9.1265 2.00000 93 -9.0262 2.00000 94 -8.9477 2.00000 95 -8.9189 2.00000 96 -8.8283 2.00000 97 -8.7444 2.00000 98 -8.6332 2.00000 99 -8.6179 2.00000 100 -8.6061 2.00000 101 -8.5540 2.00000 102 -8.4505 2.00000 103 -8.4357 2.00000 104 -8.4084 2.00000 105 -8.3717 2.00000 106 -8.3220 2.00000 107 -8.2955 2.00000 108 -8.2857 2.00000 109 -8.2173 2.00000 110 -8.1083 2.00000 111 -7.9959 2.00000 112 -7.9792 2.00000 113 -7.8941 2.00000 114 -7.8885 2.00000 115 -7.7596 2.00000 116 -7.7456 2.00000 117 -7.7394 2.00000 118 -7.7138 2.00000 119 -7.7054 2.00000 120 -7.6762 2.00000 121 -7.6560 2.00000 122 -7.6266 2.00000 123 -7.6066 2.00000 124 -7.5801 2.00000 125 -7.5416 2.00000 126 -7.5133 2.00000 127 -7.5005 2.00000 128 -7.4902 2.00000 129 -7.4728 2.00000 130 -7.4569 2.00000 131 -7.4401 2.00000 132 -7.4027 2.00000 133 -7.3771 2.00000 134 -7.3552 2.00000 135 -7.3023 2.00000 136 -7.2910 2.00000 137 -7.2669 2.00000 138 -7.1805 2.00000 139 -6.9008 2.00000 140 -6.8451 2.00000 141 -6.7147 2.00000 142 -6.3953 2.00000 143 -5.9473 2.00000 144 -5.8329 2.00000 145 -5.6610 2.00000 146 -5.6236 2.00000 147 -5.5516 2.00000 148 -5.5409 2.00000 149 -5.5312 2.00000 150 -5.4452 2.00000 151 -5.4301 2.00000 152 -5.3673 2.00000 153 -5.3626 2.00000 154 -5.3232 2.00000 155 -5.3016 2.00000 156 -5.2777 2.00000 157 -5.2612 2.00000 158 -5.2263 2.00000 159 -5.2040 2.00000 160 -5.1827 2.00000 161 -5.1578 2.00000 162 -5.1268 2.00000 163 -5.1139 2.00000 164 -5.0823 2.00000 165 -5.0751 2.00000 166 -5.0489 2.00000 167 -5.0377 2.00000 168 -4.9949 2.00000 169 -4.9909 2.00000 170 -4.9556 2.00000 171 -4.9524 2.00000 172 -4.9136 2.00000 173 -4.8794 2.00000 174 -4.8646 2.00000 175 -4.8208 2.00000 176 -4.8073 2.00000 177 -4.7540 2.00000 178 -4.7457 2.00000 179 -4.7373 2.00000 180 -4.7031 2.00000 181 -4.6844 2.00000 182 -4.6696 2.00000 183 -4.6593 2.00000 184 -4.6412 2.00000 185 -4.6292 2.00000 186 -4.6054 2.00000 187 -4.5872 2.00000 188 -4.5684 2.00000 189 -4.5332 2.00000 190 -4.4940 2.00000 191 -4.4848 2.00000 192 -4.4576 2.00000 193 -4.4220 2.00000 194 -4.3973 2.00000 195 -4.3749 2.00000 196 -4.3204 2.00000 197 -4.2955 2.00000 198 -4.2618 2.00000 199 -4.2450 2.00000 200 -4.1887 2.00000 201 -4.1728 2.00000 202 -4.1485 2.00000 203 -4.1236 2.00000 204 -4.1141 2.00000 205 -4.1020 2.00000 206 -4.0824 2.00000 207 -4.0574 2.00000 208 -4.0427 2.00000 209 -4.0304 2.00000 210 -4.0004 2.00000 211 -3.9895 2.00000 212 -3.9672 2.00000 213 -3.9208 2.00000 214 -3.9034 2.00000 215 -3.8869 2.00000 216 -3.8581 2.00000 217 -3.8538 2.00000 218 -3.8447 2.00000 219 -3.8059 2.00000 220 -3.7929 2.00000 221 -3.7651 2.00000 222 -3.7541 2.00000 223 -3.7374 2.00000 224 -3.7250 2.00000 225 -3.7232 2.00000 226 -3.6839 2.00000 227 -3.6736 2.00000 228 -3.6525 2.00000 229 -3.6486 2.00000 230 -3.6324 2.00000 231 -3.6158 2.00000 232 -3.5584 2.00000 233 -3.5508 2.00000 234 -3.5051 2.00000 235 -3.4678 2.00000 236 -3.4577 2.00000 237 -3.4397 2.00000 238 -3.4117 2.00000 239 -3.3839 2.00000 240 -3.3426 2.00000 241 -3.3263 2.00000 242 -3.2949 2.00000 243 -3.2694 2.00000 244 -3.2664 2.00000 245 -3.2511 2.00000 246 -3.1796 2.00000 247 -3.1656 2.00000 248 -3.1520 2.00000 249 -3.1337 2.00000 250 -3.1288 2.00000 251 -3.0848 2.00000 252 -3.0520 2.00000 253 -3.0359 2.00000 254 -3.0137 2.00000 255 -2.9891 2.00001 256 -2.9839 2.00001 257 -2.9659 2.00002 258 -2.9501 2.00004 259 -2.9290 2.00007 260 -2.9264 2.00008 261 -2.8935 2.00020 262 -2.8819 2.00028 263 -2.8701 2.00038 264 -2.8544 2.00057 265 -2.8223 2.00127 266 -2.8048 2.00191 267 -2.7810 2.00323 268 -2.7395 2.00747 269 -2.7120 2.01229 270 -2.6894 2.01781 271 -2.6313 2.03925 272 -2.5679 2.06636 273 -2.5564 2.06931 274 -2.5341 2.07052 275 -2.5230 2.06804 276 -2.5134 2.06380 277 -2.4870 2.03926 278 -2.4783 2.02635 279 -2.4600 1.98953 280 -2.4383 1.92700 281 3.4131 0.00000 282 3.6114 0.00000 283 3.9062 0.00000 284 3.9825 0.00000 285 4.0138 0.00000 286 4.0470 0.00000 287 4.1481 0.00000 288 4.2451 0.00000 289 4.5278 0.00000 290 4.5913 0.00000 291 4.7236 0.00000 292 4.7564 0.00000 293 4.8981 0.00000 294 5.0519 0.00000 295 5.2185 0.00000 296 5.2875 0.00000 297 5.3001 0.00000 298 5.4105 0.00000 299 5.4352 0.00000 300 5.5628 0.00000 301 5.6391 0.00000 302 5.7285 0.00000 303 5.8884 0.00000 304 6.0177 0.00000 305 6.0831 0.00000 306 6.1504 0.00000 307 6.1621 0.00000 308 6.2313 0.00000 309 6.3006 0.00000 310 6.3111 0.00000 311 6.3789 0.00000 312 6.4213 0.00000 313 6.4428 0.00000 314 6.4721 0.00000 315 6.5003 0.00000 316 6.5618 0.00000 317 6.5906 0.00000 318 6.6393 0.00000 319 6.6625 0.00000 320 6.6742 0.00000 321 6.7012 0.00000 322 6.7647 0.00000 323 6.7792 0.00000 324 6.8172 0.00000 325 6.8484 0.00000 326 6.8708 0.00000 327 6.8889 0.00000 328 6.9094 0.00000 329 6.9342 0.00000 330 6.9500 0.00000 331 6.9910 0.00000 332 7.0108 0.00000 333 7.0136 0.00000 334 7.0314 0.00000 335 7.0421 0.00000 336 7.0793 0.00000 337 7.1160 0.00000 338 7.1241 0.00000 339 7.1392 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.184 26.770 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002 26.770 37.361 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 -0.002 -0.002 4.279 -0.000 0.000 7.981 -0.000 0.000 -0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000 -0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980 -0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000 -0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.893 -0.001 -0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893 total augmentation occupancy for first ion, spin component: 1 13.351 -7.074 0.204 0.026 0.073 -0.083 -0.012 -0.031 -7.074 3.879 -0.122 -0.017 -0.041 0.048 0.007 0.019 0.204 -0.122 5.978 0.056 -0.115 -1.968 -0.015 0.044 0.026 -0.017 0.056 6.435 0.021 -0.015 -2.144 -0.009 0.073 -0.041 -0.115 0.021 5.967 0.044 -0.009 -1.960 -0.083 0.048 -1.968 -0.015 0.044 0.668 0.005 -0.017 -0.012 0.007 -0.015 -2.144 -0.009 0.005 0.735 0.003 -0.031 0.019 0.044 -0.009 -1.960 -0.017 0.003 0.664 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57543.20683 57695.70012-69088.23882 16.20659 289.19186 -215.94717 Hartree 67683.14597 67425.56424-56944.13821 31.45817 282.90302 -99.98449 E(xc) -2611.24278 -2609.10846 -2610.94533 0.89247 -0.09980 -0.49337 Local ************************118140.43120 -23.00410 -574.46286 275.38001 n-local -802.55736 -794.67657 -777.99686 -9.17780 -0.99572 -2.39156 augment 337.29653 330.61085 328.83055 -0.45094 0.32839 2.74275 Kinetic 10564.83481 10457.78704 10427.51473 -9.18932 3.87025 41.40898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5818415 -25.8927980 -40.9455405 6.7350616 0.7351400 0.7151429 in kB -11.2226910 -18.6490712 -29.4906831 4.8508718 0.5294784 0.5150757 external PRESSURE = -19.7874818 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.415E+01 0.104E+02 0.736E+02 -.376E+01 -.968E+01 -.736E+02 -.428E+00 -.675E+00 -.414E-02 0.216E-03 -.124E-03 -.155E-02 0.227E+01 0.762E+01 0.232E+03 -.240E+01 -.740E+01 -.231E+03 0.745E-01 -.279E+00 -.386E+00 0.367E-03 0.798E-04 -.134E-02 0.388E+02 0.531E+02 -.455E+03 -.386E+02 -.545E+02 0.455E+03 -.262E+00 0.136E+01 -.470E+00 0.139E-03 -.298E-03 0.504E-03 0.210E+01 -.923E+01 0.508E+03 -.246E+01 0.119E+02 -.510E+03 0.330E+00 -.270E+01 0.137E+01 0.161E-04 0.482E-04 0.366E-03 0.145E+02 -.230E+01 -.757E+02 -.122E+02 0.296E+01 0.761E+02 -.247E+01 -.359E+00 -.875E+00 -.504E-03 -.255E-03 -.160E-02 0.817E+01 0.254E+00 0.376E+03 -.796E+01 -.917E-01 -.376E+03 -.197E+00 -.155E+00 0.183E+00 0.380E-03 -.207E-03 -.884E-03 -.120E+02 0.239E+01 -.221E+03 0.614E+01 -.129E+00 0.223E+03 0.581E+01 -.220E+01 -.995E+00 0.734E-03 -.315E-04 -.135E-02 -.100E+00 0.698E+00 0.751E+02 0.104E+00 -.728E+00 -.751E+02 -.396E-01 -.959E-01 0.877E-01 0.251E-03 0.159E-03 -.163E-02 -.310E+00 0.583E+01 0.228E+03 0.286E+00 -.545E+01 -.228E+03 0.414E-01 -.364E+00 -.292E+00 0.348E-03 0.332E-04 -.131E-02 0.181E+02 -.519E+02 -.453E+03 -.189E+02 0.529E+02 0.455E+03 0.433E+00 -.101E+01 -.168E+01 0.766E-03 0.530E-04 -.263E-03 0.294E+01 -.144E+02 0.510E+03 -.317E+01 0.170E+02 -.511E+03 0.244E+00 -.260E+01 0.153E+01 0.262E-03 0.911E-04 0.394E-03 0.113E+02 0.308E+01 -.100E+03 -.106E+02 -.331E+01 0.996E+02 -.432E+00 0.148E+00 0.553E+00 -.184E-03 0.177E-03 -.130E-02 0.664E+01 -.218E+01 0.374E+03 -.655E+01 0.216E+01 -.374E+03 -.968E-01 -.262E-01 0.260E+00 0.303E-03 0.610E-04 -.596E-03 0.240E+01 0.129E+02 -.273E+03 -.124E+01 -.131E+02 0.273E+03 -.115E+01 0.609E-01 -.480E+00 0.540E-03 0.209E-03 -.126E-02 -.333E+01 -.205E+01 0.810E+02 0.345E+01 0.153E+01 -.815E+02 -.621E-01 0.426E+00 0.236E+00 -.187E-03 -.370E-04 -.141E-02 -.641E+01 0.631E+01 0.228E+03 0.641E+01 -.598E+01 -.228E+03 0.643E-01 -.324E+00 0.169E+00 -.398E-03 0.971E-04 -.112E-02 -.459E+02 0.911E+02 -.482E+03 0.429E+02 -.873E+02 0.480E+03 0.305E+01 -.378E+01 0.211E+01 -.946E-04 -.715E-04 -.291E-05 -.572E+01 -.442E+01 0.511E+03 0.527E+01 0.723E+01 -.513E+03 0.455E+00 -.280E+01 0.152E+01 -.500E-03 0.306E-03 0.607E-03 0.246E+01 -.163E+02 -.666E+02 -.294E+01 0.175E+02 0.662E+02 0.325E+00 -.339E+00 0.163E+00 0.198E-03 -.195E-04 -.159E-02 -.124E+01 0.601E+00 0.381E+03 0.128E+01 -.663E+00 -.381E+03 -.210E-01 0.686E-01 -.457E+00 -.201E-03 -.503E-04 -.103E-02 -.691E+01 -.217E+02 -.223E+03 0.971E+01 0.217E+02 0.222E+03 -.282E+01 -.372E-01 0.135E+01 -.357E-03 -.117E-03 -.867E-03 -.287E+01 -.810E+01 0.749E+02 0.270E+01 0.715E+01 -.746E+02 0.105E+00 0.886E+00 -.224E+00 -.311E-03 0.769E-04 -.128E-02 -.950E-02 0.459E+01 0.233E+03 0.294E+00 -.437E+01 -.233E+03 -.287E+00 -.179E+00 0.179E+00 -.324E-03 -.529E-04 -.114E-02 -.139E+02 -.816E+02 -.459E+03 0.114E+02 0.830E+02 0.464E+03 0.252E+01 -.155E+01 -.511E+01 -.185E-03 0.184E-03 0.111E-03 -.648E+01 -.666E+01 0.512E+03 0.589E+01 0.946E+01 -.514E+03 0.586E+00 -.278E+01 0.153E+01 -.448E-03 0.352E-03 0.486E-03 -.392E+01 0.275E+01 -.104E+03 0.286E+01 -.424E+01 0.102E+03 0.145E+01 0.829E+00 0.251E+01 0.145E-03 0.313E-04 -.142E-02 -.262E+01 -.645E+01 0.386E+03 0.242E+01 0.605E+01 -.385E+03 0.207E+00 0.391E+00 -.208E+00 -.209E-03 0.179E-03 -.680E-03 -.233E+02 0.232E+02 -.281E+03 0.204E+02 -.228E+02 0.280E+03 0.295E+01 -.353E+00 0.106E+01 -.424E-03 0.193E-03 -.822E-03 -.350E+02 0.241E+02 -.541E+03 0.392E+02 -.239E+02 0.538E+03 -.422E+01 -.169E+00 0.308E+01 -.230E-03 -.555E-03 0.541E-03 0.538E+01 0.649E+02 -.568E+03 -.753E+01 -.636E+02 0.564E+03 0.210E+01 -.110E+01 0.332E+01 0.329E-03 -.327E-03 0.759E-03 0.332E+02 -.199E+02 -.555E+03 -.295E+02 0.197E+02 0.559E+03 -.301E+01 -.285E+00 -.387E+01 0.698E-04 -.428E-03 0.881E-03 0.760E+02 -.478E+02 0.903E+03 -.958E+02 0.408E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.338E-03 0.543E-04 0.870E-03 0.510E+02 -.268E+02 -.114E+03 -.613E+02 0.389E+02 0.127E+03 0.102E+02 -.121E+02 -.129E+02 -.179E-03 -.174E-03 -.213E-02 0.108E+03 0.531E+01 0.458E+03 -.132E+03 -.704E+01 -.458E+03 0.240E+02 0.177E+01 -.457E+00 0.750E-03 0.739E-04 -.183E-02 0.725E+02 0.959E+02 -.345E+03 -.788E+02 -.107E+03 0.326E+03 0.629E+01 0.107E+02 0.189E+02 0.397E-03 -.962E-03 -.120E-02 -.384E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.147E+02 0.212E-03 0.300E-03 0.156E-02 -.637E+02 -.292E+02 0.693E+02 0.821E+02 0.386E+02 -.783E+02 -.184E+02 -.952E+01 0.896E+01 0.299E-03 -.569E-03 -.284E-02 -.857E+02 0.663E+01 0.448E+03 0.107E+03 -.921E+01 -.448E+03 -.212E+02 0.247E+01 -.263E+00 0.208E-03 -.354E-03 -.170E-02 0.606E+01 -.239E+02 -.642E+03 0.366E+01 0.106E+02 0.660E+03 -.976E+01 0.132E+02 -.185E+02 0.787E-03 -.552E-03 0.989E-04 0.169E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 0.130E-03 0.335E-03 0.919E-04 0.620E+02 -.499E+01 -.974E+02 -.762E+02 0.144E+01 0.813E+02 0.137E+02 0.291E+01 0.175E+02 0.119E-02 -.874E-04 -.314E-02 0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.170E+01 -.212E+02 -.466E+01 0.390E-03 -.456E-03 -.553E-03 0.445E+02 -.734E+02 -.326E+03 -.506E+02 0.885E+02 0.343E+03 0.608E+01 -.151E+02 -.167E+02 -.470E-03 -.232E-03 -.195E-02 -.217E+02 0.969E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.904E+01 0.734E-03 0.948E-04 -.246E-02 0.749E+02 0.897E+02 -.856E+03 -.784E+02 -.732E+02 0.886E+03 0.346E+01 -.165E+02 -.300E+02 -.551E-03 0.243E-03 0.770E-03 -.257E+02 -.457E+02 0.303E+03 0.322E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 -.114E-03 -.156E-03 -.217E-02 -.705E+02 0.124E+03 -.920E+03 0.746E+02 -.131E+03 0.942E+03 -.410E+01 0.677E+01 -.222E+02 -.196E-03 -.226E-03 0.741E-03 0.892E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.379E-03 -.556E-03 0.181E-02 0.718E+02 -.437E+02 -.683E+02 -.875E+02 0.529E+02 0.774E+02 0.154E+02 -.908E+01 -.943E+01 -.453E-03 0.272E-03 -.249E-02 0.103E+03 -.226E+00 0.456E+03 -.127E+03 -.124E+01 -.456E+03 0.240E+02 0.155E+01 -.635E+00 0.759E-03 0.512E-04 -.159E-02 -.812E+02 0.339E+01 -.423E+03 0.995E+02 -.181E+02 0.409E+03 -.184E+02 0.147E+02 0.139E+02 0.144E-02 0.888E-03 -.208E-02 -.465E+02 0.852E+02 0.862E+03 0.406E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.161E+02 0.231E-03 0.205E-03 0.124E-02 -.512E+02 -.408E+02 0.611E+02 0.657E+02 0.514E+02 -.720E+02 -.146E+02 -.106E+02 0.110E+02 0.257E-03 0.300E-03 -.224E-02 -.892E+02 0.378E+01 0.447E+03 0.111E+03 -.549E+01 -.447E+03 -.219E+02 0.165E+01 -.432E+00 0.220E-03 0.168E-03 -.146E-02 -.683E+02 0.776E+02 -.705E+03 0.880E+02 -.871E+02 0.722E+03 -.198E+02 0.948E+01 -.170E+02 0.825E-03 0.173E-03 -.508E-03 0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.229E+01 0.233E+02 0.223E+01 -.109E-03 0.296E-03 0.832E-04 0.427E+02 0.249E+02 -.142E+03 -.534E+02 -.289E+02 0.124E+03 0.111E+02 0.427E+01 0.169E+02 0.761E-03 0.127E-03 -.232E-02 0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.642E-03 0.121E-03 -.250E-03 0.567E+02 0.242E+01 -.401E+03 -.684E+02 0.136E+00 0.419E+03 0.118E+02 -.253E+01 -.173E+02 -.991E-04 0.404E-03 -.198E-02 -.357E+02 0.774E+02 0.132E+03 0.452E+02 -.965E+02 -.118E+03 -.944E+01 0.191E+02 -.132E+02 0.812E-03 0.177E-03 -.274E-02 -.411E+02 -.392E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.108E+02 -.104E+02 0.159E+02 -.730E-04 -.106E-03 -.206E-02 -.131E+03 -.927E+02 -.905E+03 0.144E+03 0.100E+03 0.926E+03 -.132E+02 -.771E+01 -.209E+02 -.507E-03 -.527E-03 0.121E-02 0.691E+02 -.473E+02 0.910E+03 -.904E+02 0.407E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.393E-03 -.255E-04 0.170E-02 0.541E+02 -.192E+02 -.119E+03 -.672E+02 0.330E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 0.238E-03 -.125E-03 -.234E-02 0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.392E-03 0.358E-03 -.128E-02 -.132E+02 0.113E+03 -.337E+03 0.305E+01 -.128E+03 0.317E+03 0.101E+02 0.151E+02 0.191E+02 -.404E-04 -.293E-03 -.106E-02 -.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.541E-03 0.496E-03 0.187E-02 -.772E+02 -.456E+02 0.116E+03 0.953E+02 0.570E+02 -.130E+03 -.180E+02 -.114E+02 0.135E+02 -.315E-03 -.175E-03 -.231E-02 -.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.545E-03 -.193E-03 -.218E-02 -.652E+02 -.106E+03 -.482E+03 0.733E+02 0.130E+03 0.477E+03 -.816E+01 -.243E+02 0.525E+01 -.911E-03 -.500E-03 -.487E-03 -.947E-01 0.700E+02 0.696E+03 0.514E+00 -.868E+02 -.700E+03 -.322E+00 0.168E+02 0.342E+01 0.165E-03 0.197E-03 -.262E-03 0.697E+01 0.605E+02 -.124E+03 -.112E+02 -.762E+02 0.110E+03 0.536E+01 0.154E+02 0.123E+02 -.127E-02 -.461E-03 -.164E-02 0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.678E-03 -.475E-03 -.443E-03 -.213E+01 -.146E+03 -.321E+03 -.508E+01 0.167E+03 0.335E+03 0.717E+01 -.211E+02 -.140E+02 0.158E-03 0.661E-04 -.180E-02 -.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.710E-03 0.878E-04 -.198E-02 0.215E+02 0.222E+03 -.891E+03 -.279E+02 -.246E+03 0.906E+03 0.640E+01 0.242E+02 -.145E+02 0.315E-03 -.110E-03 0.469E-03 -.144E+02 -.619E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 0.713E-04 0.120E-04 -.220E-02 0.810E+02 0.120E+03 -.992E+03 -.934E+02 -.123E+03 0.102E+04 0.124E+02 0.280E+01 -.289E+02 0.299E-03 -.118E-03 0.148E-02 0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.254E-03 -.592E-03 0.265E-02 0.450E+02 -.571E+02 -.112E+03 -.561E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.206E-03 0.234E-03 -.236E-02 0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.319E-03 -.100E-04 -.103E-02 0.770E+01 0.304E+01 -.490E+03 -.832E+01 -.176E+02 0.480E+03 0.585E+00 0.146E+02 0.107E+02 -.627E-03 0.359E-03 -.869E-03 -.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.564E-03 0.274E-03 0.171E-02 -.603E+02 -.363E+02 0.813E+02 0.754E+02 0.483E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.407E-03 0.153E-03 -.205E-02 -.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.468E-03 0.330E-03 -.168E-02 -.109E+03 0.605E+02 -.643E+03 0.128E+03 -.680E+02 0.650E+03 -.192E+02 0.751E+01 -.729E+01 -.567E-03 0.242E-03 -.490E-03 0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.136E-03 0.156E-03 -.173E-03 0.470E+02 0.641E+02 -.179E+03 -.609E+02 -.772E+02 0.163E+03 0.130E+02 0.133E+02 0.175E+02 -.706E-03 0.377E-03 -.175E-02 0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.632E-03 0.999E-04 -.274E-03 0.280E+02 0.172E+02 -.388E+03 -.382E+02 -.105E+02 0.401E+03 0.101E+02 -.668E+01 -.121E+02 -.385E-04 0.127E-03 -.160E-02 -.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.855E-03 0.571E-04 -.209E-02 0.858E+02 -.111E+03 -.650E+03 -.105E+03 0.111E+03 0.631E+03 0.194E+02 0.440E-01 0.197E+02 0.595E-03 -.252E-03 0.487E-03 -.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.662E-04 0.887E-04 -.193E-02 0.266E+02 -.122E+03 -.867E+03 0.511E+00 0.999E+02 0.869E+03 -.270E+02 0.223E+02 -.189E+01 0.481E-03 -.188E-03 0.158E-02 0.849E+02 0.910E+02 -.920E+03 -.942E+02 -.944E+02 0.933E+03 0.934E+01 0.349E+01 -.137E+02 0.260E-03 -.628E-03 0.163E-02 0.150E+02 -.232E+02 -.507E+03 -.359E+02 0.497E+02 0.501E+03 0.208E+02 -.265E+02 0.666E+01 0.122E-02 -.664E-03 -.476E-03 -.776E+02 -.170E+03 -.946E+03 0.106E+03 0.164E+03 0.972E+03 -.278E+02 0.647E+01 -.262E+02 -.197E-03 0.283E-03 0.769E-03 -.118E+03 0.585E+01 -.920E+03 0.141E+03 0.248E+02 0.931E+03 -.230E+02 -.306E+02 -.106E+02 -.442E-03 -.699E-03 0.185E-02 0.746E+02 -.145E+03 -.681E+03 -.860E+02 0.167E+03 0.654E+03 0.115E+02 -.224E+02 0.269E+02 -.786E-03 0.481E-03 0.275E-03 -.110E+03 0.110E+03 -.919E+03 0.107E+03 -.146E+03 0.930E+03 0.322E+01 0.369E+02 -.111E+02 0.232E-03 -.719E-03 0.162E-02 0.148E+03 -.138E+03 -.847E+03 -.178E+03 0.161E+03 0.830E+03 0.292E+02 -.220E+02 0.170E+02 0.200E-03 -.624E-03 0.168E-02 -.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.800E-04 0.722E-04 0.165E-03 -.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.168E-04 -.325E-04 0.315E-03 -.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.706E-04 -.303E-03 0.222E-03 -.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.257E-04 0.775E-04 0.193E-03 -.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.130E-03 -.185E-03 0.227E-03 -.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.637E-04 0.208E-05 0.337E-03 -.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.211E-03 -.438E-03 0.300E-03 -.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.439E-04 0.804E-04 0.289E-03 -.274E+02 0.395E+02 -.276E+02 0.327E+02 -.429E+02 0.229E+02 -.529E+01 0.334E+01 0.472E+01 0.218E-03 -.130E-03 -.281E-03 0.452E+02 0.542E+02 -.945E+02 -.509E+02 -.588E+02 0.911E+02 0.575E+01 0.461E+01 0.339E+01 -.127E-03 0.502E-04 0.970E-05 0.488E+02 -.749E+02 -.146E+03 -.539E+02 0.816E+02 0.145E+03 0.504E+01 -.661E+01 0.550E+00 0.702E-05 0.605E-04 0.110E-03 -.255E+02 0.743E+02 -.160E+03 0.277E+02 -.820E+02 0.160E+03 -.218E+01 0.779E+01 -.270E+00 -.872E-04 0.317E-04 0.275E-03 0.242E+02 -.517E+01 -.193E+03 -.286E+02 0.269E+01 0.199E+03 0.437E+01 0.251E+01 -.627E+01 -.343E-03 -.170E-03 0.517E-03 -.756E+02 -.536E+02 -.162E+03 0.817E+02 0.590E+02 0.163E+03 -.605E+01 -.548E+01 -.123E+01 0.131E-03 -.176E-04 0.287E-03 -.478E+01 -.272E+01 -.198E+03 0.699E+01 0.159E+01 0.207E+03 -.200E+01 0.998E+00 -.841E+01 -.484E-05 -.945E-04 0.271E-03 0.346E+02 -.786E+02 -.201E+03 -.366E+02 0.838E+02 0.207E+03 0.206E+01 -.536E+01 -.600E+01 0.267E-04 0.125E-03 0.411E-03 ----------------------------------------------------------------------------------------------- -.923E+02 -.850E+02 0.482E+02 -.298E-12 -.213E-12 -.625E-12 0.923E+02 0.850E+02 -.481E+02 0.754E-03 -.416E-02 -.623E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.034584 0.032594 0.023573 3.58065 1.22216 7.20237 -0.061699 -0.053584 0.025752 2.96802 0.87371 14.28065 -0.092275 0.019769 -0.110845 0.91763 3.88766 3.51309 -0.027245 -0.006505 0.094203 0.84938 3.73618 10.84339 -0.110669 0.292884 -0.529608 3.36384 3.62790 5.36278 0.018166 0.007055 0.070696 3.32450 3.42633 12.59280 -0.047131 0.051410 0.074050 1.19462 6.16473 8.95528 -0.034970 -0.125452 0.103531 3.63807 6.09720 7.19090 0.018144 0.016364 0.107689 3.10016 5.83675 14.40675 -0.289187 -0.034968 -0.564947 1.04515 8.74535 3.44062 0.018775 -0.004965 0.101598 0.79931 8.55019 10.86674 0.232578 -0.079970 -0.054142 3.44327 8.50887 5.35962 -0.006484 -0.041370 0.101571 3.30736 8.19967 12.61862 -0.001124 -0.126666 0.106411 6.02722 1.70194 9.06670 0.058262 -0.090473 -0.226457 8.41137 0.97806 7.22696 0.070693 0.002558 0.006104 7.91214 1.19197 14.45027 0.083241 0.029453 -0.019186 5.75312 3.60997 3.48643 0.012794 0.017446 0.093953 5.78579 4.15253 10.80634 -0.156576 0.874263 -0.287764 8.19149 3.40094 5.38287 0.025214 0.007297 0.091991 8.10392 3.44822 12.56279 -0.014368 -0.013803 -0.030640 6.09912 6.62892 9.02959 -0.057030 -0.058704 0.113763 8.47371 5.90592 7.15372 -0.002185 0.033276 0.082052 7.93491 6.40720 15.30125 -0.033874 -0.091755 0.053002 5.82431 8.48726 3.46446 -0.001909 0.016688 0.094431 5.68854 9.02657 10.85883 0.400921 -0.655954 0.569153 8.28989 8.29991 5.31138 0.007456 -0.007067 0.132499 8.13166 8.34319 12.77586 0.018812 0.046094 -0.038230 9.39689 3.79008 15.23944 -0.027878 -0.010842 0.062600 5.30308 2.12151 15.30653 -0.055152 0.182516 0.125063 6.07281 4.72649 16.91593 0.704340 -0.509565 -0.356824 0.63546 0.18203 2.42785 -0.012550 -0.007204 -0.033794 0.73207 0.31376 10.27931 -0.119884 0.010178 -0.082132 2.87554 2.37976 6.29488 -0.005528 0.042938 -0.022134 2.99515 1.84716 12.95802 -0.002245 -0.039370 0.030703 1.44258 2.65182 2.52740 0.007774 0.004718 -0.044772 1.45982 2.72874 9.72879 -0.025911 -0.072698 -0.030396 4.01271 4.80434 6.28263 0.008218 -0.109164 -0.059325 3.45086 4.31409 13.96368 -0.037497 -0.003125 -0.087043 4.47080 3.04400 4.31939 0.058845 -0.023375 -0.053388 4.30768 3.68722 11.26732 -0.501024 -0.641569 1.395244 2.10813 4.27747 4.56105 -0.070773 0.018678 -0.057420 1.86700 3.95602 12.05937 -0.031478 -0.001004 -0.033545 2.54297 0.71836 8.35384 0.043272 -0.000474 -0.027037 1.47222 0.73548 14.91848 -0.039919 -0.001113 0.013385 0.07447 1.44374 7.88135 -0.020291 0.026944 -0.039794 8.72727 2.25887 15.40922 0.000493 0.008981 -0.008557 0.43282 5.10407 2.57692 0.004006 -0.001014 -0.021982 0.62879 5.16990 10.11027 -0.209793 0.088050 -0.296770 2.94232 7.26556 6.29074 -0.022237 0.083575 -0.068025 3.65074 6.70887 13.13052 -0.091493 0.050573 0.003045 1.55355 7.46494 2.50534 0.001600 -0.014382 -0.036917 1.34154 7.61766 9.66182 -0.033142 0.077149 0.041460 4.04763 9.70253 6.29233 0.017881 -0.063280 -0.044545 3.62336 9.19377 13.86957 0.020030 -0.000535 -0.034700 4.58206 7.92083 4.35471 0.064949 0.006603 -0.045418 4.22387 8.51366 11.33720 0.452363 0.289195 -0.552414 2.21342 9.14452 4.50882 -0.070279 0.020062 -0.058079 1.76038 8.45548 12.17821 -0.020306 0.023709 0.007277 2.63791 5.65983 8.40368 0.024403 0.018654 -0.054020 0.21787 6.29261 7.66720 0.002905 0.041213 -0.051140 9.08561 5.31461 15.86503 0.031920 -0.030843 0.001793 5.37499 9.65934 2.45523 0.032318 -0.019908 -0.031180 5.54627 0.81586 10.35004 0.082519 -0.054112 0.246817 7.90330 1.93310 6.01566 -0.023731 0.065005 -0.031424 7.61150 1.95195 13.02268 -0.024719 -0.002996 0.019590 6.27660 2.34148 2.54339 -0.002956 -0.009860 -0.037941 6.35765 3.19769 9.61702 0.054815 -0.043872 0.197272 8.50401 4.36893 6.64983 -0.004188 -0.109488 -0.088241 8.90914 4.19334 13.73603 0.014172 0.023349 -0.009433 9.43985 3.24281 4.36181 0.097714 -0.018269 -0.078030 9.16057 3.21527 11.41894 1.162731 -0.275897 -1.782911 6.91752 3.98328 4.56456 -0.074052 0.020777 -0.055797 6.81844 4.26144 12.06042 -0.035782 0.006538 -0.024974 7.33201 0.98390 8.43668 -0.103651 0.032115 0.065194 6.50460 0.95608 15.27222 0.013696 -0.023960 0.049005 4.89063 1.84584 7.92346 0.039018 0.016646 0.052187 3.84743 1.43773 15.54025 0.017097 0.013185 0.088603 5.33828 4.79881 2.48351 0.016290 0.010146 -0.051164 5.66636 5.67604 10.26968 -0.177586 0.019280 -0.308509 7.98832 6.81285 5.89714 -0.019780 0.073484 -0.066876 8.02446 7.00552 13.75173 -0.035666 0.030840 -0.043388 6.31671 7.20436 2.52549 0.008250 -0.001207 -0.033158 6.25662 8.12866 9.63391 -0.013464 0.114866 -0.052139 8.60621 9.23844 6.60336 0.004956 -0.077715 -0.064223 8.62443 9.53751 13.90450 -0.071717 0.019374 0.046178 9.53717 8.16664 4.29089 0.096259 -0.004137 -0.075983 9.06503 8.10797 11.39279 -0.862498 0.191962 1.880442 7.01990 8.89665 4.49628 -0.083734 0.052855 -0.079127 6.69727 8.85601 12.17214 -0.037809 -0.000829 -0.014326 7.50172 6.09504 8.43550 -0.001643 -0.016634 -0.025636 6.54017 5.58554 15.56776 -0.046565 -0.093833 0.233066 5.00684 6.67406 7.83667 -0.030917 0.014919 -0.080171 3.88923 6.02746 15.79990 0.116743 0.218560 0.475212 5.46325 3.28710 16.41096 0.054206 0.092690 0.047052 5.30467 2.70327 13.76547 -0.042121 0.056009 -0.031144 8.10466 7.62423 16.38538 0.091378 0.061538 0.073841 1.17932 3.55712 15.74030 -0.027354 0.035694 -0.018699 1.54676 6.34132 14.56565 0.048882 -0.043595 0.013006 7.38541 4.22519 17.82059 -0.143440 0.152592 -0.171652 5.12505 5.56456 17.95244 -0.434917 0.274215 -0.403143 0.94317 1.12583 2.52410 -0.000854 -0.005939 0.006458 1.88421 2.93589 1.71068 0.006738 -0.012053 0.021380 0.87289 5.99837 2.57787 -0.000719 -0.008929 0.012077 1.98471 7.71363 1.67129 0.001026 -0.009289 0.036271 5.71013 0.85173 2.54231 0.001283 -0.015188 -0.011291 6.65283 2.60701 1.68821 0.002163 -0.006351 0.026798 5.71277 5.72099 2.54868 0.005636 -0.007491 0.009444 6.70632 7.45709 1.67235 0.008109 -0.011696 0.032702 5.98011 2.27001 13.19852 0.025332 -0.015212 -0.020811 0.79262 0.17914 14.48711 0.014313 0.011805 -0.000408 7.50651 8.38307 16.29415 -0.029691 0.074628 0.017997 1.42204 2.60670 15.75892 -0.005471 0.013930 -0.005206 1.03580 6.01949 15.33637 -0.010275 0.038722 -0.034030 8.07989 4.89288 17.95564 0.001386 -0.050396 -0.001175 5.36679 5.43729 18.87105 0.222879 -0.125214 0.615249 3.62343 6.66814 16.48159 0.066028 -0.191740 -0.198252 ----------------------------------------------------------------------------------- total drift: -0.026333 -0.031415 0.015306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5584965344 eV energy without entropy= -846.7065135151 energy(sigma->0) = -846.60783553 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.504 2.122 4 0.627 0.982 0.504 2.113 5 0.623 0.993 0.528 2.144 6 0.619 0.975 0.509 2.103 7 0.607 0.927 0.470 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.993 0.507 2.131 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.974 0.508 2.102 14 0.628 1.000 0.528 2.156 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.473 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.035 0.560 2.232 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.460 2.014 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.599 0.889 0.430 1.917 29 0.622 0.948 0.466 2.036 30 0.625 0.973 0.493 2.091 31 0.619 0.943 0.463 2.025 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.992 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.001 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.238 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.987 0.006 4.233 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.950 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.953 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.243 2.975 0.007 4.225 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.947 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.237 2.958 0.006 4.201 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.213 91 1.231 3.009 0.005 4.245 92 1.240 2.962 0.006 4.209 93 1.230 3.008 0.005 4.243 94 1.240 2.980 0.010 4.231 95 1.228 2.997 0.004 4.229 96 1.247 2.978 0.011 4.236 97 1.243 2.957 0.011 4.211 98 1.247 2.955 0.011 4.212 99 1.245 2.956 0.010 4.211 100 1.246 2.946 0.011 4.202 101 1.246 2.963 0.012 4.221 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.159 116 0.158 0.006 0.000 0.165 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.14 239.29 16.10 363.54 total amount of memory used by VASP MPI-rank0 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1095.224 User time (sec): 880.776 System time (sec): 214.448 Elapsed time (sec): 1095.883 Maximum memory used (kb): 950372. Average memory used (kb): N/A Minor page faults: 339190 Major page faults: 0 Voluntary context switches: 26200