vasp.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 05:11:08 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 1.62 39 1.62 99 1.64 51 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 1.65 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 0.657 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 1.68 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 1.62 96 1.65 76 1.67 31 0.623 0.485 0.722- 101 1.63 95 1.65 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 0.943 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 0.933 0.546 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 1.65 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 1.62 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 0.593- 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 1.68 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 0.664- 24 1.64 31 1.67 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.675- 117 0.96 10 1.62 95 0.561 0.337 0.701- 30 1.61 31 1.65 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 1.63 102 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 0.695- 97 0.97 113 0.146 0.267 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 0.703- 94 0.96 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 0.304616820 0.089604570 0.609545170 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.341176630 0.351623880 0.537566150 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318170860 0.598969710 0.614988320 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339424610 0.841438740 0.538612470 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812010240 0.122233330 0.616781360 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831638310 0.353867360 0.536223360 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814285740 0.657468270 0.653114900 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834512310 0.856275140 0.545310410 0.964397190 0.388922930 0.650485670 0.544338650 0.217637840 0.653381280 0.623107980 0.485257090 0.722066760 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307395920 0.189524650 0.553059370 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.354137690 0.442725690 0.596042980 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191624050 0.405970560 0.514755780 0.260968990 0.073721060 0.356579720 0.151039230 0.075492540 0.636804130 0.007642540 0.148162020 0.336411780 0.895670690 0.231796520 0.657723170 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374689780 0.688435540 0.560485520 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371833060 0.943410840 0.592033750 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180714440 0.867748970 0.519830970 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932692630 0.545520220 0.677175450 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781145820 0.200293950 0.555850970 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914302230 0.430334220 0.586324490 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699753580 0.437309880 0.514789610 0.752439570 0.100971920 0.360115750 0.667539580 0.097848530 0.651832030 0.501895550 0.189427200 0.338209490 0.394925610 0.147563030 0.663327210 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823599130 0.718895270 0.586988770 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885169250 0.978768270 0.593483060 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687315930 0.908841060 0.519553020 0.769855280 0.625497020 0.360065400 0.671233340 0.573050980 0.664393950 0.513820880 0.684917630 0.334504850 0.399012780 0.618944560 0.674698760 0.560943300 0.337084010 0.700504880 0.544438230 0.277350550 0.587612080 0.831672170 0.782349390 0.699374020 0.120999300 0.364990710 0.671869600 0.158883070 0.650768590 0.621725940 0.757656400 0.433626930 0.760525820 0.526130640 0.571154030 0.766262260 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 0.613737850 0.232987740 0.563355180 0.081317110 0.018380820 0.618372040 0.770339510 0.860287850 0.695494940 0.145921540 0.267483390 0.672657710 0.106357120 0.617687100 0.654598870 0.829205260 0.501798650 0.766388470 0.550828710 0.557910960 0.805766890 0.372018140 0.684344860 0.703431820 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 0.30461682 0.08960457 0.60954517 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34117663 0.35162388 0.53756615 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31817086 0.59896971 0.61498832 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33942461 0.84143874 0.53861247 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81201024 0.12223333 0.61678136 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83163831 0.35386736 0.53622336 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81428574 0.65746827 0.65311490 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83451231 0.85627514 0.54531041 0.96439719 0.38892293 0.65048567 0.54433865 0.21763784 0.65338128 0.62310798 0.48525709 0.72206676 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30739592 0.18952465 0.55305937 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35413769 0.44272569 0.59604298 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19162405 0.40597056 0.51475578 0.26096899 0.07372106 0.35657972 0.15103923 0.07549254 0.63680413 0.00764254 0.14816202 0.33641178 0.89567069 0.23179652 0.65772317 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37468978 0.68843554 0.56048552 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37183306 0.94341084 0.59203375 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18071444 0.86774897 0.51983097 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93269263 0.54552022 0.67717545 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78114582 0.20029395 0.55585097 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91430223 0.43033422 0.58632449 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69975358 0.43730988 0.51478961 0.75243957 0.10097192 0.36011575 0.66753958 0.09784853 0.65183203 0.50189555 0.18942720 0.33820949 0.39492561 0.14756303 0.66332721 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82359913 0.71889527 0.58698877 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88516925 0.97876827 0.59348306 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68731593 0.90884106 0.51955302 0.76985528 0.62549702 0.36006540 0.67123334 0.57305098 0.66439395 0.51382088 0.68491763 0.33450485 0.39901278 0.61894456 0.67469876 0.56094330 0.33708401 0.70050488 0.54443823 0.27735055 0.58761208 0.83167217 0.78234939 0.69937402 0.12099930 0.36499071 0.67186960 0.15888307 0.65076859 0.62172594 0.75765640 0.43362693 0.76052582 0.52613064 0.57115403 0.76626226 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 0.61373785 0.23298774 0.56335518 0.08131711 0.01838082 0.61837204 0.77033951 0.86028785 0.69549494 0.14592154 0.26748339 0.67265771 0.10635712 0.61768710 0.65459887 0.82920526 0.50179865 0.76638847 0.55082871 0.55791096 0.80576689 0.37201814 0.68434486 0.70343182 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96828377 0.87313560 14.28022919 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32453426 3.42633561 12.59392774 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10035867 5.83655252 14.40774956 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30746202 8.19924834 12.61844059 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91248762 1.19108068 14.44975633 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10374982 3.44819679 12.56246929 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93466082 6.40658121 15.30096688 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13175499 8.34381897 12.77535779 9.39739483 3.78978949 15.23937012 5.30420999 2.12073276 15.30720755 6.07176355 4.72850037 16.91634899 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99536421 1.84678884 12.95689794 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.45083098 4.31406080 13.96390420 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86724606 3.95590705 12.05953369 2.54296535 0.71836160 8.35383557 1.47177459 0.73562347 14.91884338 0.07447136 1.44373813 7.88134753 8.72770182 2.25869947 15.40892796 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.65109712 6.70833620 13.13087541 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62326032 9.19289712 13.86997724 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76093933 8.45562364 12.17843362 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08845545 5.31572359 15.86464975 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61173484 1.95172834 13.02229865 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90925351 4.19331435 13.73622253 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81862280 4.26128741 12.06032625 7.33201195 0.98390270 8.43667655 6.50471928 0.95346739 15.27091221 4.89063085 1.84583925 7.92346370 3.84828152 1.43790138 15.54021761 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02541347 7.00514556 13.75178507 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62537243 9.53743123 13.90393122 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69742636 8.85603812 12.17192190 7.50171620 6.09504312 8.43549697 6.54071246 5.58399213 15.56520885 5.00683508 6.67405656 7.83667258 3.88810821 6.03119385 15.80662665 5.46601102 3.28465446 16.41120417 5.30518033 2.70259251 13.76638777 8.10407976 7.62346281 16.38471074 1.17905590 3.55658628 15.74034599 1.54820748 6.34129739 14.56559637 7.38284641 4.22539957 17.81735554 5.12678532 5.56550764 17.95174702 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 5.98045801 2.27030709 13.19810488 0.79237994 0.17910859 14.48702227 7.50643469 8.38292010 16.29383290 1.42190618 2.60644375 15.75880958 1.03637781 6.01894076 15.33573285 8.08004140 4.88968662 17.95470383 5.36745122 5.43646293 18.87724885 3.62506380 6.66847531 16.47977558 -------------------------------------------------------------------------------------------------------- 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 1352 (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) : 0.4236269E+04 (-0.2386279E+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 = 46150.27419506 -Hartree energ DENC = -76256.49355700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89358598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01399590 eigenvalues EBANDS = -1930.47894218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.26919416 eV energy without entropy = 4236.25519826 energy(sigma->0) = 4236.26452886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662766E+04 (-0.4562408E+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 = 46150.27419506 -Hartree energ DENC = -76256.49355700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89358598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01223339 eigenvalues EBANDS = -6593.24290822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.49653438 eV energy without entropy = -426.50876777 energy(sigma->0) = -426.50061218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5163444E+03 (-0.5141430E+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 = 46150.27419506 -Hartree energ DENC = -76256.49355700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89358598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.16535452 eigenvalues EBANDS = -7109.74045177 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.84095681 eV energy without entropy = -943.00631133 energy(sigma->0) = -942.89607498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238044E+02 (-0.1233490E+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 = 46150.27419506 -Hartree energ DENC = -76256.49355700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89358598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17104179 eigenvalues EBANDS = -7122.12657489 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22139266 eV energy without entropy = -955.39243445 energy(sigma->0) = -955.27840659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4077310E+00 (-0.4071943E+00) number of electron 560.0000420 magnetization augmentation part 51.8817444 magnetization Broyden mixing: rms(total) = 0.81239E+01 rms(broyden)= 0.81183E+01 rms(prec ) = 0.84367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -76256.49355700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89358598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17056987 eigenvalues EBANDS = -7122.53383400 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.62912369 eV energy without entropy = -955.79969356 energy(sigma->0) = -955.68598031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079746E+03 (-0.4713613E+02) number of electron 560.0000347 magnetization augmentation part 42.2430447 magnetization Broyden mixing: rms(total) = 0.37643E+01 rms(broyden)= 0.37619E+01 rms(prec ) = 0.37980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 1.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -77583.25501015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.74470863 PAW double counting = 45892.21277396 -45495.57782498 entropy T*S EENTRO = 0.06989218 eigenvalues EBANDS = -5747.84047327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.65456758 eV energy without entropy = -847.72445976 energy(sigma->0) = -847.67786497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.6144422E+00 (-0.1477248E+01) number of electron 560.0000346 magnetization augmentation part 41.5589745 magnetization Broyden mixing: rms(total) = 0.14808E+01 rms(broyden)= 0.14806E+01 rms(prec ) = 0.15112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 1.2857 1.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -77802.21544259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.88470181 PAW double counting = 65486.10538204 -65089.14726464 entropy T*S EENTRO = 0.11129050 eigenvalues EBANDS = -5539.77015859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04012541 eV energy without entropy = -847.15141591 energy(sigma->0) = -847.07722224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3250267E+00 (-0.1981376E+00) number of electron 560.0000351 magnetization augmentation part 41.7755294 magnetization Broyden mixing: rms(total) = 0.60681E+00 rms(broyden)= 0.60673E+00 rms(prec ) = 0.62601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4821 1.0706 1.0706 2.3051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -77917.68436823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.93968611 PAW double counting = 75891.06330421 -75494.12650303 entropy T*S EENTRO = 0.04643297 eigenvalues EBANDS = -5427.94501679 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.71509870 eV energy without entropy = -846.76153167 energy(sigma->0) = -846.73057636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.9639442E-01 (-0.7453151E-01) number of electron 560.0000350 magnetization augmentation part 41.7071546 magnetization Broyden mixing: rms(total) = 0.13588E+00 rms(broyden)= 0.13576E+00 rms(prec ) = 0.14969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 2.4817 1.1375 1.1375 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78035.59466287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.99067684 PAW double counting = 82721.57826126 -82325.19322347 entropy T*S EENTRO = 0.04692765 eigenvalues EBANDS = -5314.43804975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61870428 eV energy without entropy = -846.66563193 energy(sigma->0) = -846.63434683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1774523E-01 (-0.1488727E-01) number of electron 560.0000349 magnetization augmentation part 41.6691152 magnetization Broyden mixing: rms(total) = 0.11523E+00 rms(broyden)= 0.11498E+00 rms(prec ) = 0.12854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 2.5043 1.2462 1.0787 0.7410 0.7410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78069.24792666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12287654 PAW double counting = 83219.96988875 -82823.61665692 entropy T*S EENTRO = 0.07813647 eigenvalues EBANDS = -5281.89864329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60095905 eV energy without entropy = -846.67909552 energy(sigma->0) = -846.62700454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) : 0.1591877E-01 (-0.3176997E-02) number of electron 560.0000350 magnetization augmentation part 41.6689075 magnetization Broyden mixing: rms(total) = 0.10595E+00 rms(broyden)= 0.10535E+00 rms(prec ) = 0.12437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2278 2.5221 1.5633 1.0165 0.9786 0.9786 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78077.90279828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24773758 PAW double counting = 83076.16388267 -82679.76641592 entropy T*S EENTRO = 0.11148798 eigenvalues EBANDS = -5273.43030037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58504029 eV energy without entropy = -846.69652827 energy(sigma->0) = -846.62220295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3993 total energy-change (2. order) : 0.2151181E-01 (-0.2314580E-02) number of electron 560.0000350 magnetization augmentation part 41.6709909 magnetization Broyden mixing: rms(total) = 0.10081E+00 rms(broyden)= 0.10018E+00 rms(prec ) = 0.11558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0894 2.5390 1.5635 1.0243 0.9112 0.9112 0.3721 0.3042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78086.00507443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38144910 PAW double counting = 82825.96446306 -82429.50769861 entropy T*S EENTRO = 0.12689749 eigenvalues EBANDS = -5265.51493115 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56352848 eV energy without entropy = -846.69042597 energy(sigma->0) = -846.60582764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.7719313E-02 (-0.9661009E-02) number of electron 560.0000349 magnetization augmentation part 41.6679722 magnetization Broyden mixing: rms(total) = 0.51036E-01 rms(broyden)= 0.50420E-01 rms(prec ) = 0.63910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0906 2.5536 1.6998 1.0425 1.0425 1.0307 0.6342 0.4507 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78093.83540117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45817497 PAW double counting = 82807.09056765 -82410.62377861 entropy T*S EENTRO = 0.13551159 eigenvalues EBANDS = -5257.77224965 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55580917 eV energy without entropy = -846.69132076 energy(sigma->0) = -846.60097970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.5013194E-02 (-0.2445872E-02) number of electron 560.0000348 magnetization augmentation part 41.6710990 magnetization Broyden mixing: rms(total) = 0.53128E-01 rms(broyden)= 0.52859E-01 rms(prec ) = 0.65200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 2.5754 1.4867 1.1541 1.1541 1.0724 0.6003 0.6003 0.3478 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78104.62059603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55170419 PAW double counting = 82642.77294030 -82246.26250495 entropy T*S EENTRO = 0.13862951 eigenvalues EBANDS = -5247.12233505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55079597 eV energy without entropy = -846.68942549 energy(sigma->0) = -846.59700581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) : 0.1242213E-02 (-0.3731272E-02) number of electron 560.0000350 magnetization augmentation part 41.6694593 magnetization Broyden mixing: rms(total) = 0.34780E-01 rms(broyden)= 0.34373E-01 rms(prec ) = 0.50021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 2.4870 2.3959 1.0588 1.0588 1.0271 1.0271 0.5358 0.5358 0.3042 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78108.55579260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58237348 PAW double counting = 82652.75596940 -82256.24170290 entropy T*S EENTRO = 0.13849058 eigenvalues EBANDS = -5243.22025778 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54955376 eV energy without entropy = -846.68804434 energy(sigma->0) = -846.59571729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5912648E-03 (-0.4145665E-02) number of electron 560.0000348 magnetization augmentation part 41.6693198 magnetization Broyden mixing: rms(total) = 0.54828E-01 rms(broyden)= 0.54389E-01 rms(prec ) = 0.71470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0156 2.5622 2.4054 1.0648 1.0648 1.0245 1.0245 0.5654 0.5654 0.4098 0.2718 0.2135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78122.57977187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67388507 PAW double counting = 82453.44024797 -82056.88407842 entropy T*S EENTRO = 0.14441079 eigenvalues EBANDS = -5229.33620461 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55014503 eV energy without entropy = -846.69455581 energy(sigma->0) = -846.59828195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.3954082E-02 (-0.1235274E-02) number of electron 560.0000349 magnetization augmentation part 41.6673423 magnetization Broyden mixing: rms(total) = 0.24860E-01 rms(broyden)= 0.24742E-01 rms(prec ) = 0.33058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0475 2.5846 2.3518 1.3824 1.3824 1.0407 1.0407 0.6971 0.6971 0.4355 0.4355 0.2735 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78128.20660310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70548052 PAW double counting = 82424.60696321 -82028.03918334 entropy T*S EENTRO = 0.14384024 eigenvalues EBANDS = -5223.74805453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54619094 eV energy without entropy = -846.69003119 energy(sigma->0) = -846.59413769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1515067E-02 (-0.5808532E-03) number of electron 560.0000349 magnetization augmentation part 41.6689348 magnetization Broyden mixing: rms(total) = 0.16212E-01 rms(broyden)= 0.15918E-01 rms(prec ) = 0.22541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 2.7913 2.5315 1.4025 1.4025 1.1044 1.1044 0.7993 0.6885 0.6885 0.4135 0.4135 0.2752 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78136.94580486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72135007 PAW double counting = 82430.41406159 -82033.83497648 entropy T*S EENTRO = 0.14456713 eigenvalues EBANDS = -5215.03826950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54770601 eV energy without entropy = -846.69227314 energy(sigma->0) = -846.59589505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.2275148E-02 (-0.2252148E-03) number of electron 560.0000349 magnetization augmentation part 41.6687072 magnetization Broyden mixing: rms(total) = 0.11059E-01 rms(broyden)= 0.11041E-01 rms(prec ) = 0.14844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 3.2649 2.5962 1.4594 1.4594 1.1852 1.1852 0.7985 0.7985 0.7444 0.7444 0.4195 0.4195 0.2751 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78145.97505840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75794792 PAW double counting = 82411.01643200 -82014.42787359 entropy T*S EENTRO = 0.14690806 eigenvalues EBANDS = -5206.05970321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54998116 eV energy without entropy = -846.69688922 energy(sigma->0) = -846.59895051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3533397E-02 (-0.2491802E-03) number of electron 560.0000349 magnetization augmentation part 41.6675799 magnetization Broyden mixing: rms(total) = 0.13159E-01 rms(broyden)= 0.13042E-01 rms(prec ) = 0.17791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 3.8200 2.6081 1.4766 1.4766 1.4519 1.1218 0.9008 0.9008 0.7586 0.7586 0.6839 0.4233 0.4233 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78153.53016867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78436611 PAW double counting = 82401.51851834 -82004.92585047 entropy T*S EENTRO = 0.14824316 eigenvalues EBANDS = -5198.53998908 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55351456 eV energy without entropy = -846.70175772 energy(sigma->0) = -846.60292894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2301770E-02 (-0.1142907E-03) number of electron 560.0000349 magnetization augmentation part 41.6672856 magnetization Broyden mixing: rms(total) = 0.75559E-02 rms(broyden)= 0.75374E-02 rms(prec ) = 0.94056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 4.1187 2.6035 2.2399 1.3540 1.3540 1.0117 1.0117 0.9029 0.7473 0.7473 0.6887 0.6887 0.4215 0.4215 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78157.92598311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79186545 PAW double counting = 82425.27846825 -82028.68696267 entropy T*S EENTRO = 0.14820600 eigenvalues EBANDS = -5194.15277629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55581633 eV energy without entropy = -846.70402233 energy(sigma->0) = -846.60521833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1431157E-02 (-0.3484764E-04) number of electron 560.0000349 magnetization augmentation part 41.6672785 magnetization Broyden mixing: rms(total) = 0.45122E-02 rms(broyden)= 0.44418E-02 rms(prec ) = 0.55146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 4.3570 2.6373 2.2760 1.4599 1.4599 1.0300 1.0300 0.9859 0.8141 0.8141 0.7059 0.7059 0.5228 0.4222 0.4222 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78160.39325330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79625810 PAW double counting = 82450.71614728 -82054.12801974 entropy T*S EENTRO = 0.14838273 eigenvalues EBANDS = -5191.68812860 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55724748 eV energy without entropy = -846.70563021 energy(sigma->0) = -846.60670839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1004838E-02 (-0.1988716E-04) number of electron 560.0000349 magnetization augmentation part 41.6671148 magnetization Broyden mixing: rms(total) = 0.25255E-02 rms(broyden)= 0.25203E-02 rms(prec ) = 0.33644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 5.6094 2.6437 2.3442 1.4254 1.4254 1.1840 1.1840 1.0022 1.0022 0.7609 0.7609 0.7391 0.7391 0.5356 0.4219 0.4219 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78161.99121543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79930017 PAW double counting = 82456.73770857 -82060.15116162 entropy T*S EENTRO = 0.14862637 eigenvalues EBANDS = -5190.09287643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55825232 eV energy without entropy = -846.70687869 energy(sigma->0) = -846.60779445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2832 total energy-change (2. order) :-0.1067673E-02 (-0.1111203E-04) number of electron 560.0000349 magnetization augmentation part 41.6669688 magnetization Broyden mixing: rms(total) = 0.29983E-02 rms(broyden)= 0.29838E-02 rms(prec ) = 0.41927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 6.2058 2.7181 2.4672 1.8704 1.4301 1.4301 1.0331 1.0331 0.9807 0.9807 0.7570 0.7570 0.7119 0.7119 0.5165 0.4218 0.4218 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78163.61709494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80067973 PAW double counting = 82462.56401306 -82065.97864608 entropy T*S EENTRO = 0.14837961 eigenvalues EBANDS = -5188.46801744 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55931999 eV energy without entropy = -846.70769961 energy(sigma->0) = -846.60877987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.3557739E-03 (-0.6926224E-05) number of electron 560.0000349 magnetization augmentation part 41.6670190 magnetization Broyden mixing: rms(total) = 0.10378E-02 rms(broyden)= 0.10115E-02 rms(prec ) = 0.12473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 6.9741 2.9462 2.5529 1.8864 1.4497 1.4497 1.2003 1.2003 0.7449 0.7449 0.9591 0.9591 0.8346 0.7381 0.7381 0.5160 0.4218 0.4218 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78164.02820600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79886799 PAW double counting = 82464.09358958 -82067.50851686 entropy T*S EENTRO = 0.14823908 eigenvalues EBANDS = -5188.05501561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55967577 eV energy without entropy = -846.70791484 energy(sigma->0) = -846.60908879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2455929E-03 (-0.2487006E-05) number of electron 560.0000349 magnetization augmentation part 41.6671378 magnetization Broyden mixing: rms(total) = 0.13429E-02 rms(broyden)= 0.13288E-02 rms(prec ) = 0.17186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 7.3560 3.1306 2.4575 2.4575 1.4312 1.4312 1.2037 1.2037 1.0101 1.0101 0.7467 0.7467 0.8102 0.8102 0.7431 0.7431 0.5191 0.4218 0.4218 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78164.30838523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79780154 PAW double counting = 82464.16657751 -82067.58150187 entropy T*S EENTRO = 0.14819012 eigenvalues EBANDS = -5187.77396949 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55992136 eV energy without entropy = -846.70811148 energy(sigma->0) = -846.60931807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8625200E-04 (-0.1093237E-05) number of electron 560.0000349 magnetization augmentation part 41.6670904 magnetization Broyden mixing: rms(total) = 0.41837E-03 rms(broyden)= 0.41332E-03 rms(prec ) = 0.50385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 7.4926 3.3663 2.5117 2.3384 1.4115 1.4115 1.4417 1.4417 1.0550 1.0550 0.7542 0.7542 0.8998 0.8998 0.7518 0.7518 0.7463 0.4218 0.4218 0.5172 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78164.40853445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79879209 PAW double counting = 82462.10789932 -82065.52280518 entropy T*S EENTRO = 0.14817589 eigenvalues EBANDS = -5187.67490133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56000761 eV energy without entropy = -846.70818351 energy(sigma->0) = -846.60939958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.4443412E-04 (-0.5851537E-06) number of electron 560.0000349 magnetization augmentation part 41.6670229 magnetization Broyden mixing: rms(total) = 0.50859E-03 rms(broyden)= 0.50803E-03 rms(prec ) = 0.65686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 7.6123 3.9997 2.5505 2.4003 2.1735 1.4399 1.4399 1.0841 1.0841 1.0683 1.0683 0.7517 0.7517 0.8701 0.8701 0.7245 0.7245 0.7537 0.4218 0.4218 0.5174 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78164.43752652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79917271 PAW double counting = 82461.85856676 -82065.27352189 entropy T*S EENTRO = 0.14813184 eigenvalues EBANDS = -5187.64624100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56005205 eV energy without entropy = -846.70818389 energy(sigma->0) = -846.60942933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1693713E-04 (-0.2668239E-06) number of electron 560.0000349 magnetization augmentation part 41.6670195 magnetization Broyden mixing: rms(total) = 0.38267E-03 rms(broyden)= 0.38236E-03 rms(prec ) = 0.48568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 7.6979 4.0809 2.6426 2.6426 2.2172 1.4357 1.4357 1.1601 1.1601 0.7526 0.7526 1.0492 1.0492 0.9847 0.9847 0.7443 0.7443 0.7713 0.7713 0.4218 0.4218 0.5174 0.2751 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78164.46288529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79932252 PAW double counting = 82461.56783997 -82064.98271023 entropy T*S EENTRO = 0.14813688 eigenvalues EBANDS = -5187.62113888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56006898 eV energy without entropy = -846.70820586 energy(sigma->0) = -846.60944794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4649475E-05 (-0.9705726E-07) number of electron 560.0000349 magnetization augmentation part 41.6670195 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46150.27419506 -Hartree energ DENC = -78164.45796118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79928231 PAW double counting = 82461.27107036 -82064.68588430 entropy T*S EENTRO = 0.14812945 eigenvalues EBANDS = -5187.62607632 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56007363 eV energy without entropy = -846.70820309 energy(sigma->0) = -846.60945012 -------------------------------------------------------------------------------------------------------- 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 -90.0882 2 -90.1045 3 -90.1288 4 -89.9127 5 -89.9710 6 -90.0985 7 -90.2807 8 -90.0382 9 -90.0599 10 -89.6361 11 -89.9123 12 -90.2175 13 -90.0963 14 -90.0105 15 -90.2145 16 -90.0639 17 -90.9527 18 -89.9167 19 -90.1835 20 -90.0660 21 -90.2364 22 -90.0111 23 -89.9908 24 -90.4996 25 -89.9175 26 -90.3416 27 -90.0772 28 -91.0557 29 -90.6354 30 -90.3870 31 -90.1806 32 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-.607E+01 -.545E+01 -.125E+01 0.739E-05 -.110E-03 -.775E-04 -.443E+01 -.266E+01 -.197E+03 0.649E+01 0.160E+01 0.206E+03 -.192E+01 0.979E+00 -.822E+01 -.257E-05 -.107E-03 -.167E-03 0.349E+02 -.795E+02 -.202E+03 -.371E+02 0.852E+02 0.208E+03 0.213E+01 -.557E+01 -.617E+01 0.466E-05 0.217E-04 0.425E-04 ----------------------------------------------------------------------------------------------- -.926E+02 -.849E+02 0.478E+02 0.114E-12 -.142E-12 0.909E-12 0.926E+02 0.849E+02 -.478E+02 0.309E-02 -.388E-02 0.288E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.033915 0.034457 0.023417 3.58065 1.22216 7.20237 -0.061567 -0.053275 0.026264 2.96828 0.87314 14.28023 -0.095940 0.033899 -0.085453 0.91763 3.88766 3.51309 -0.027478 -0.006265 0.094780 0.84938 3.73618 10.84339 -0.104006 0.291168 -0.522795 3.36384 3.62790 5.36278 0.018281 0.006806 0.071058 3.32453 3.42634 12.59393 -0.036640 0.047148 0.029868 1.19462 6.16473 8.95528 -0.034174 -0.126060 0.102525 3.63807 6.09720 7.19090 0.018550 0.016332 0.107688 3.10036 5.83655 14.40775 -0.198629 -0.009208 -0.459115 1.04515 8.74535 3.44062 0.018608 -0.004593 0.102054 0.79931 8.55019 10.86674 0.239667 -0.079771 -0.046508 3.44327 8.50887 5.35962 -0.006330 -0.041373 0.101915 3.30746 8.19925 12.61844 0.009321 -0.135127 0.120260 6.02722 1.70194 9.06670 0.057901 -0.089407 -0.225852 8.41137 0.97806 7.22696 0.070742 0.002906 0.006548 7.91249 1.19108 14.44976 0.080360 0.053803 -0.009915 5.75312 3.60997 3.48643 0.012467 0.017835 0.094597 5.78579 4.15253 10.80634 -0.160806 0.873019 -0.285831 8.19149 3.40094 5.38287 0.025217 0.007079 0.092162 8.10375 3.44820 12.56247 0.001300 -0.014549 -0.004522 6.09912 6.62892 9.02959 -0.057419 -0.059693 0.114500 8.47371 5.90592 7.15372 -0.002976 0.033072 0.082053 7.93466 6.40658 15.30097 -0.001217 -0.094209 0.040690 5.82431 8.48726 3.46446 -0.002237 0.017202 0.094941 5.68854 9.02657 10.85883 0.400369 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14.91884 -0.016677 -0.001888 -0.001326 0.07447 1.44374 7.88135 -0.020534 0.026652 -0.039934 8.72770 2.25870 15.40893 -0.012156 -0.006027 -0.014657 0.43282 5.10407 2.57692 0.004370 -0.000857 -0.021951 0.62879 5.16990 10.11027 -0.209265 0.088144 -0.295653 2.94232 7.26556 6.29074 -0.022417 0.083599 -0.068115 3.65110 6.70834 13.13088 -0.087888 0.050916 0.012809 1.55355 7.46494 2.50534 0.001646 -0.014506 -0.037122 1.34154 7.61766 9.66182 -0.033100 0.077594 0.042970 4.04763 9.70253 6.29233 0.017881 -0.063528 -0.044818 3.62326 9.19290 13.86998 0.019924 0.002702 -0.037073 4.58206 7.92083 4.35471 0.065122 0.006618 -0.045636 4.22387 8.51366 11.33720 0.455067 0.288071 -0.553400 2.21342 9.14452 4.50882 -0.070460 0.020019 -0.058361 1.76094 8.45562 12.17843 -0.042476 0.023954 -0.008496 2.63791 5.65983 8.40368 0.023873 0.018826 -0.053725 0.21787 6.29261 7.66720 0.003192 0.041299 -0.050701 9.08846 5.31572 15.86465 0.005355 -0.036589 -0.002134 5.37499 9.65934 2.45523 0.032719 -0.019781 -0.030982 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-0.403792 0.276112 -0.019982 0.94317 1.12583 2.52410 -0.000894 -0.006194 0.006546 1.88421 2.93589 1.71068 0.006670 -0.012072 0.021631 0.87289 5.99837 2.57787 -0.000842 -0.009276 0.012179 1.98471 7.71363 1.67129 0.000984 -0.009248 0.036456 5.71013 0.85173 2.54231 0.001178 -0.015643 -0.011227 6.65283 2.60701 1.68821 0.002129 -0.006382 0.027072 5.71277 5.72099 2.54868 0.005481 -0.008043 0.009534 6.70632 7.45709 1.67235 0.008094 -0.011646 0.032962 5.98046 2.27031 13.19810 0.017680 -0.012434 -0.010367 0.79238 0.17911 14.48702 0.018309 0.014714 0.002054 7.50643 8.38292 16.29383 -0.026074 0.067729 0.017551 1.42191 2.60644 15.75881 -0.002039 0.002799 -0.004818 1.03638 6.01894 15.33573 -0.013993 0.042425 -0.037050 8.08004 4.88969 17.95470 -0.001928 -0.048162 -0.002081 5.36745 5.43646 18.87725 0.141845 -0.085906 0.275378 3.62506 6.66848 16.47978 -0.063685 0.107059 0.115358 ----------------------------------------------------------------------------------- total drift: -0.025458 -0.030069 0.010884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5600736337 eV energy without entropy= -846.7082030885 energy(sigma->0) = -846.60945012 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.986 0.503 2.120 4 0.627 0.982 0.504 2.113 5 0.623 0.993 0.527 2.143 6 0.619 0.975 0.509 2.103 7 0.606 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 0.631 0.991 0.505 2.127 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 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 2.042 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 0.974 0.494 2.093 31 0.620 0.943 0.464 2.026 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 1.237 2.973 0.006 4.215 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 2.993 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 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 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 2.986 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 2.949 0.006 4.197 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 2.952 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.975 0.007 4.225 79 1.238 2.974 0.009 4.222 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 4.208 93 1.230 3.008 0.005 4.243 94 1.240 2.984 0.010 4.234 95 1.228 2.996 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 4.213 99 1.245 2.956 0.010 4.212 100 1.245 2.947 0.011 4.203 101 1.246 2.961 0.011 4.218 102 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 0.156 0.006 0.000 0.162 117 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 108.14 239.29 16.10 363.53 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): 1065.079 User time (sec): 851.342 System time (sec): 213.737 Elapsed time (sec): 1065.596 Maximum memory used (kb): 952872. Average memory used (kb): N/A Minor page faults: 317429 Major page faults: 0 Voluntary context switches: 25695