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 2025.06.30 21:32:39 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 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 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 0.340 0.351 0.537- 43 1.64 39 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 0.598 0.615- 39 1.62 99 1.63 51 1.64 94 1.67 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 55 1.63 59 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 0.816 0.658 0.653- 97 1.64 92 1.65 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 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.965 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.215 0.653- 95 1.61 78 1.62 96 1.64 76 1.67 31 0.624 0.484 0.721- 95 1.65 100 1.66 92 1.66 101 1.71 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 0.308 0.189 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 0.442 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 0.191 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 0.076 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 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 0.374 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- 12 1.63 14 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 0.935 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 1.64 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 0.095 0.651- 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 0.823 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 1.71 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 0.675 0.569 0.663- 24 1.65 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.398 0.621 0.677- 117 0.95 10 1.67 95 0.568 0.332 0.701- 30 1.61 31 1.65 96 0.545 0.278 0.588- 110 0.98 30 1.64 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 0.160 0.651 0.622- 114 0.98 10 1.63 100 0.759 0.431 0.758- 115 0.98 31 1.66 101 0.525 0.576 0.768- 116 1.04 31 1.71 102 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 0.234 0.563- 96 0.98 111 0.081 0.019 0.618- 45 0.98 112 0.770 0.861 0.696- 97 0.97 113 0.146 0.267 0.672- 98 0.98 114 0.106 0.617 0.654- 99 0.98 115 0.833 0.496 0.766- 100 0.98 116 0.555 0.554 0.809- 101 1.04 117 0.374 0.689 0.704- 94 0.95 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 0.304347150 0.089555130 0.609365240 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340110210 0.350574750 0.537207710 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318194990 0.598061410 0.614524280 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339348540 0.841228910 0.538741940 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812470530 0.121860600 0.616501710 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831713830 0.353783830 0.536176300 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.816492230 0.657714000 0.652871650 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834655650 0.856524400 0.545176310 0.964539520 0.388823280 0.650440040 0.545078410 0.215302250 0.653193300 0.623773100 0.484091490 0.721014530 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307901260 0.188511630 0.552946050 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353572080 0.441745080 0.595618470 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191276480 0.405841090 0.514612940 0.260968990 0.073721060 0.356579720 0.150864540 0.075861520 0.636822200 0.007642540 0.148162020 0.336411780 0.895827110 0.231448580 0.657522540 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374218330 0.687891890 0.559968780 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371610010 0.942849420 0.592180110 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180589570 0.868186100 0.519825000 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.935298100 0.546416250 0.676828250 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780945370 0.200202170 0.555758130 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.913960540 0.430364980 0.586380850 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699662730 0.437230830 0.514757210 0.752439570 0.100971920 0.360115750 0.668204490 0.095439260 0.651492000 0.501895550 0.189427200 0.338209490 0.394976910 0.147561400 0.663446750 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823428090 0.719341740 0.586828520 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885367960 0.978511350 0.593352120 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687249360 0.908898370 0.519502910 0.769855280 0.625497020 0.360065400 0.675241930 0.568725000 0.663412160 0.513820880 0.684917630 0.334504850 0.398149070 0.621074240 0.676792870 0.567519000 0.331915470 0.701051390 0.545150880 0.277815500 0.588063350 0.831514600 0.782486120 0.699345370 0.120903520 0.364779980 0.671837680 0.160027670 0.651051770 0.621561460 0.758988620 0.431146300 0.757962000 0.525431490 0.575888400 0.767853810 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 0.613796470 0.233542910 0.563472190 0.081333470 0.018721730 0.618330360 0.770202510 0.860658350 0.695506360 0.145578730 0.267164070 0.672494270 0.106186640 0.617468340 0.653933510 0.832892530 0.496159460 0.765849960 0.554687510 0.554210260 0.809468270 0.373612670 0.689250570 0.703695270 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 0.30434715 0.08955513 0.60936524 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34011021 0.35057475 0.53720771 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31819499 0.59806141 0.61452428 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33934854 0.84122891 0.53874194 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81247053 0.12186060 0.61650171 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83171383 0.35378383 0.53617630 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81649223 0.65771400 0.65287165 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83465565 0.85652440 0.54517631 0.96453952 0.38882328 0.65044004 0.54507841 0.21530225 0.65319330 0.62377310 0.48409149 0.72101453 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30790126 0.18851163 0.55294605 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35357208 0.44174508 0.59561847 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19127648 0.40584109 0.51461294 0.26096899 0.07372106 0.35657972 0.15086454 0.07586152 0.63682220 0.00764254 0.14816202 0.33641178 0.89582711 0.23144858 0.65752254 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37421833 0.68789189 0.55996878 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37161001 0.94284942 0.59218011 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18058957 0.86818610 0.51982500 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93529810 0.54641625 0.67682825 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78094537 0.20020217 0.55575813 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91396054 0.43036498 0.58638085 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69966273 0.43723083 0.51475721 0.75243957 0.10097192 0.36011575 0.66820449 0.09543926 0.65149200 0.50189555 0.18942720 0.33820949 0.39497691 0.14756140 0.66344675 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82342809 0.71934174 0.58682852 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88536796 0.97851135 0.59335212 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68724936 0.90889837 0.51950291 0.76985528 0.62549702 0.36006540 0.67524193 0.56872500 0.66341216 0.51382088 0.68491763 0.33450485 0.39814907 0.62107424 0.67679287 0.56751900 0.33191547 0.70105139 0.54515088 0.27781550 0.58806335 0.83151460 0.78248612 0.69934537 0.12090352 0.36477998 0.67183768 0.16002767 0.65105177 0.62156146 0.75898862 0.43114630 0.75796200 0.52543149 0.57588840 0.76785381 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 0.61379647 0.23354291 0.56347219 0.08133347 0.01872173 0.61833036 0.77020251 0.86065835 0.69550636 0.14557873 0.26716407 0.67249427 0.10618664 0.61746834 0.65393351 0.83289253 0.49615946 0.76584996 0.55468751 0.55421026 0.80946827 0.37361267 0.68925057 0.70369527 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96565602 0.87265384 14.27601385 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31414272 3.41611255 12.58553032 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10059380 5.82770176 14.39687818 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30672077 8.19720369 12.62147377 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91697283 1.18744868 14.44320478 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10448571 3.44738285 12.56136678 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.95616157 6.40897568 15.29526810 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13315174 8.34624784 12.77221613 9.39878174 3.78881846 15.23830112 5.31141845 2.09797402 15.30280361 6.07824469 4.71714239 16.89169768 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 3.00028841 1.83691765 12.95424312 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44531949 4.30450542 13.95395892 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86385923 3.95464545 12.05618728 2.54296535 0.71836160 8.35383557 1.47007235 0.73921893 14.91926672 0.07447136 1.44373813 7.88134753 8.72922602 2.25530903 15.40422766 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64650316 6.70303870 13.11876939 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62108685 9.18742646 13.87340612 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75972256 8.45988318 12.17829376 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.11384398 5.32445479 15.85651566 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60978159 1.95083401 13.02012363 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90592397 4.19361408 13.73754291 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81773753 4.26051712 12.05956719 7.33201195 0.98390270 8.43667655 6.51119838 0.92999069 15.26294610 4.89063085 1.84583925 7.92346370 3.84878140 1.43788550 15.54301816 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02374681 7.00949610 13.74803078 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62730872 9.53492772 13.90086359 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69677768 8.85659656 12.17074793 7.50171620 6.09504312 8.43549697 6.57977344 5.54183839 15.54220779 5.00683508 6.67405656 7.83667258 3.87969195 6.05194614 15.85568678 5.53008674 3.23429055 16.42400763 5.31212462 2.70712313 13.77695998 8.10254435 7.62479515 16.38403954 1.17812259 3.55453285 15.73959818 1.55936083 6.34405678 14.56174299 7.39582799 4.20122751 17.75729119 5.11997258 5.61164085 17.98903335 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 5.98102922 2.27571685 13.20084616 0.79253936 0.18243053 14.48604581 7.50509972 8.38653037 16.29410044 1.41856573 2.60333219 15.75498056 1.03471660 6.01680909 15.32014501 8.11597134 4.83473655 17.94208779 5.40505260 5.40040212 18.96396360 3.64060141 6.71627811 16.48594760 -------------------------------------------------------------------------------------------------------- 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 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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) : 0.4233478E+04 (-0.2385840E+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 = 46163.52275454 -Hartree energ DENC = -76275.87999503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62420170 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01189075 eigenvalues EBANDS = -1926.86069584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.47807252 eV energy without entropy = 4233.46618177 energy(sigma->0) = 4233.47410894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4659987E+04 (-0.4559301E+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 = 46163.52275454 -Hartree energ DENC = -76275.87999503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62420170 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01666236 eigenvalues EBANDS = -6586.85275310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.50921313 eV energy without entropy = -426.52587549 energy(sigma->0) = -426.51476725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5159459E+03 (-0.5136892E+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 = 46163.52275454 -Hartree energ DENC = -76275.87999503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62420170 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01603016 eigenvalues EBANDS = -7102.79805868 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.45515091 eV energy without entropy = -942.47118107 energy(sigma->0) = -942.46049430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238083E+02 (-0.1233523E+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 = 46163.52275454 -Hartree energ DENC = -76275.87999503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62420170 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01600091 eigenvalues EBANDS = -7115.17885747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.83597895 eV energy without entropy = -954.85197986 energy(sigma->0) = -954.84131259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4075611E+00 (-0.4070097E+00) number of electron 560.0000435 magnetization augmentation part 51.8606720 magnetization Broyden mixing: rms(total) = 0.81112E+01 rms(broyden)= 0.81056E+01 rms(prec ) = 0.84234E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -76275.87999503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62420170 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01586922 eigenvalues EBANDS = -7115.58628683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.24354001 eV energy without entropy = -955.25940923 energy(sigma->0) = -955.24882975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1079042E+03 (-0.4705575E+02) number of electron 560.0000368 magnetization augmentation part 42.2108435 magnetization Broyden mixing: rms(total) = 0.37577E+01 rms(broyden)= 0.37554E+01 rms(prec ) = 0.37907E+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 = 46163.52275454 -Hartree energ DENC = -77591.67803955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.41241696 PAW double counting = 45840.15302351 -45443.46979466 entropy T*S EENTRO = 0.02176418 eigenvalues EBANDS = -5752.01860220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.33930623 eV energy without entropy = -847.36107041 energy(sigma->0) = -847.34656096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5005848E+00 (-0.1431947E+01) number of electron 560.0000368 magnetization augmentation part 41.5381478 magnetization Broyden mixing: rms(total) = 0.14641E+01 rms(broyden)= 0.14638E+01 rms(prec ) = 0.14950E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 1.2755 1.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -77808.57192588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.42759347 PAW double counting = 65387.99810413 -64990.95966332 entropy T*S EENTRO = 0.09632435 eigenvalues EBANDS = -5546.06907968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83872139 eV energy without entropy = -846.93504575 energy(sigma->0) = -846.87082951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) : 0.2829951E+00 (-0.1128175E+00) number of electron 560.0000368 magnetization augmentation part 41.7567255 magnetization Broyden mixing: rms(total) = 0.63326E+00 rms(broyden)= 0.63303E+00 rms(prec ) = 0.65525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 2.1979 1.0433 1.0433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -77923.14637972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.37611398 PAW double counting = 75319.02103930 -74922.03299631 entropy T*S EENTRO = 0.08145759 eigenvalues EBANDS = -5435.09488663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55572626 eV energy without entropy = -846.63718386 energy(sigma->0) = -846.58287880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3768 total energy-change (2. order) : 0.1627328E+00 (-0.8570380E-01) number of electron 560.0000369 magnetization augmentation part 41.6933891 magnetization Broyden mixing: rms(total) = 0.21463E+00 rms(broyden)= 0.21395E+00 rms(prec ) = 0.23527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 2.4088 1.0797 1.0797 0.7591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78034.54270415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.04973613 PAW double counting = 81733.44772884 -81336.92811645 entropy T*S EENTRO = 0.10884582 eigenvalues EBANDS = -5327.76840923 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39299350 eV energy without entropy = -846.50183932 energy(sigma->0) = -846.42927544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) :-0.5724910E-02 (-0.3544202E-01) number of electron 560.0000367 magnetization augmentation part 41.6592760 magnetization Broyden mixing: rms(total) = 0.15038E+00 rms(broyden)= 0.14963E+00 rms(prec ) = 0.17124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 2.4918 1.1215 1.1215 0.6567 0.6567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78069.17757509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.35664025 PAW double counting = 82805.02545973 -82408.56534994 entropy T*S EENTRO = 0.10736977 eigenvalues EBANDS = -5294.38518866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39871841 eV energy without entropy = -846.50608818 energy(sigma->0) = -846.43450834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.2694619E-01 (-0.1714259E-01) number of electron 560.0000369 magnetization augmentation part 41.6521718 magnetization Broyden mixing: rms(total) = 0.14650E+00 rms(broyden)= 0.14592E+00 rms(prec ) = 0.16132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 2.5266 1.1273 1.1273 0.6552 0.6552 0.5035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78086.87450598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.73353852 PAW double counting = 82909.38236248 -82512.90054993 entropy T*S EENTRO = 0.12065732 eigenvalues EBANDS = -5277.07320016 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37177223 eV energy without entropy = -846.49242954 energy(sigma->0) = -846.41199133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.2576986E-01 (-0.1555468E-01) number of electron 560.0000368 magnetization augmentation part 41.6472331 magnetization Broyden mixing: rms(total) = 0.80463E-01 rms(broyden)= 0.79976E-01 rms(prec ) = 0.98837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1203 2.5204 1.5499 0.9745 0.9745 0.7130 0.7130 0.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78093.58874440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85291257 PAW double counting = 82927.14350332 -82530.64968790 entropy T*S EENTRO = 0.13632015 eigenvalues EBANDS = -5270.48023164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34600237 eV energy without entropy = -846.48232252 energy(sigma->0) = -846.39144242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) :-0.9083784E-02 (-0.2124016E-01) number of electron 560.0000369 magnetization augmentation part 41.6473710 magnetization Broyden mixing: rms(total) = 0.11785E+00 rms(broyden)= 0.11709E+00 rms(prec ) = 0.14107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 2.5569 1.5584 1.0425 0.9662 0.9662 0.5479 0.5479 0.3211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78108.61727409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99412413 PAW double counting = 82610.25475413 -82213.69338685 entropy T*S EENTRO = 0.12818249 eigenvalues EBANDS = -5255.66141150 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35508616 eV energy without entropy = -846.48326865 energy(sigma->0) = -846.39781365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) : 0.2018802E-01 (-0.8838368E-02) number of electron 560.0000368 magnetization augmentation part 41.6475899 magnetization Broyden mixing: rms(total) = 0.53451E-01 rms(broyden)= 0.52696E-01 rms(prec ) = 0.63818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0458 2.5385 2.1793 0.9835 0.9835 0.8854 0.5582 0.5582 0.3626 0.3626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78118.73624512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07591190 PAW double counting = 82523.68098888 -82127.08994978 entropy T*S EENTRO = 0.14357865 eigenvalues EBANDS = -5245.64910819 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33489814 eV energy without entropy = -846.47847679 energy(sigma->0) = -846.38275769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3340891E-02 (-0.2442325E-02) number of electron 560.0000368 magnetization augmentation part 41.6440467 magnetization Broyden mixing: rms(total) = 0.35732E-01 rms(broyden)= 0.35500E-01 rms(prec ) = 0.44903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0235 2.5600 2.2109 0.9879 0.9879 0.8888 0.7249 0.6031 0.6031 0.3340 0.3340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78128.64003235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.15990183 PAW double counting = 82305.45173679 -81908.81522941 entropy T*S EENTRO = 0.14221363 eigenvalues EBANDS = -5235.87007326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33155725 eV energy without entropy = -846.47377088 energy(sigma->0) = -846.37896179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.9316835E-03 (-0.9583594E-03) number of electron 560.0000368 magnetization augmentation part 41.6471600 magnetization Broyden mixing: rms(total) = 0.22100E-01 rms(broyden)= 0.21923E-01 rms(prec ) = 0.30138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0117 2.5244 2.3894 0.9759 0.9759 0.9275 0.9275 0.5702 0.5702 0.5777 0.3449 0.3449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78135.48403028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18493221 PAW double counting = 82271.78483351 -81875.13317808 entropy T*S EENTRO = 0.14346601 eigenvalues EBANDS = -5229.06657446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33062556 eV energy without entropy = -846.47409157 energy(sigma->0) = -846.37844757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) :-0.2814809E-03 (-0.4463228E-03) number of electron 560.0000368 magnetization augmentation part 41.6465648 magnetization Broyden mixing: rms(total) = 0.19118E-01 rms(broyden)= 0.19080E-01 rms(prec ) = 0.27179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0331 2.5796 2.4274 1.2107 1.2107 0.9584 0.9584 0.6006 0.6006 0.5827 0.5827 0.3425 0.3425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78141.97459854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.21592798 PAW double counting = 82230.30822678 -81833.64712917 entropy T*S EENTRO = 0.14417980 eigenvalues EBANDS = -5222.61743942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33090705 eV energy without entropy = -846.47508684 energy(sigma->0) = -846.37896698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) :-0.1860097E-02 (-0.5942925E-03) number of electron 560.0000368 magnetization augmentation part 41.6465648 magnetization Broyden mixing: rms(total) = 0.26577E-01 rms(broyden)= 0.26430E-01 rms(prec ) = 0.32805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 2.9405 2.5503 1.2212 1.2212 1.0377 1.0377 0.7849 0.5824 0.5824 0.5423 0.5423 0.3422 0.3422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78152.34712797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25701044 PAW double counting = 82209.91169266 -81813.23954482 entropy T*S EENTRO = 0.14593361 eigenvalues EBANDS = -5212.30065660 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33276714 eV energy without entropy = -846.47870075 energy(sigma->0) = -846.38141168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1568691E-02 (-0.4045506E-03) number of electron 560.0000368 magnetization augmentation part 41.6467594 magnetization Broyden mixing: rms(total) = 0.11971E-01 rms(broyden)= 0.11783E-01 rms(prec ) = 0.15639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 3.2204 2.5787 1.2597 1.2597 1.1873 1.1873 0.5861 0.5861 0.6855 0.5962 0.5962 0.5492 0.3378 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78160.08101776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28761371 PAW double counting = 82184.02937111 -81787.34753318 entropy T*S EENTRO = 0.14752217 eigenvalues EBANDS = -5204.61021741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33433583 eV energy without entropy = -846.48185800 energy(sigma->0) = -846.38350989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2542403E-02 (-0.1937896E-03) number of electron 560.0000368 magnetization augmentation part 41.6463251 magnetization Broyden mixing: rms(total) = 0.89137E-02 rms(broyden)= 0.88405E-02 rms(prec ) = 0.11398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 3.7373 2.5512 2.0953 1.2462 1.2462 1.0935 0.9132 0.5828 0.5828 0.6246 0.6246 0.5644 0.5644 0.3383 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78165.46493915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30746852 PAW double counting = 82190.68165405 -81794.00002921 entropy T*S EENTRO = 0.14758885 eigenvalues EBANDS = -5199.24854682 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33687824 eV energy without entropy = -846.48446708 energy(sigma->0) = -846.38607452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3942579E-02 (-0.1200525E-03) number of electron 560.0000368 magnetization augmentation part 41.6458268 magnetization Broyden mixing: rms(total) = 0.41841E-02 rms(broyden)= 0.41301E-02 rms(prec ) = 0.54125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2193 4.7953 2.6376 2.3413 1.2144 1.2144 1.1572 0.9715 0.9715 0.5831 0.5831 0.5889 0.5889 0.6439 0.5406 0.3385 0.3385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78172.60223122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32464090 PAW double counting = 82234.84299953 -81838.16615812 entropy T*S EENTRO = 0.14841129 eigenvalues EBANDS = -5192.12840873 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34082081 eV energy without entropy = -846.48923211 energy(sigma->0) = -846.39029125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2078255E-02 (-0.3839473E-04) number of electron 560.0000368 magnetization augmentation part 41.6454190 magnetization Broyden mixing: rms(total) = 0.48392E-02 rms(broyden)= 0.48291E-02 rms(prec ) = 0.58646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 5.4285 2.6725 2.4259 1.3631 1.3631 1.0654 1.0654 0.9953 0.5822 0.5822 0.6290 0.6290 0.6315 0.6315 0.5126 0.3384 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78175.97415356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32907584 PAW double counting = 82247.16098099 -81850.48640631 entropy T*S EENTRO = 0.14838540 eigenvalues EBANDS = -5188.76070696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34289907 eV energy without entropy = -846.49128447 energy(sigma->0) = -846.39236087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.7079027E-03 (-0.1792197E-04) number of electron 560.0000368 magnetization augmentation part 41.6455578 magnetization Broyden mixing: rms(total) = 0.32861E-02 rms(broyden)= 0.32685E-02 rms(prec ) = 0.39130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 5.8705 2.7039 2.4125 1.5625 1.1584 1.1584 0.9085 0.9085 0.9662 0.9662 0.5826 0.5826 0.5909 0.5909 0.6083 0.5477 0.3384 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78177.00216214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32785197 PAW double counting = 82250.55806143 -81853.88332108 entropy T*S EENTRO = 0.14843878 eigenvalues EBANDS = -5187.73240146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34360697 eV energy without entropy = -846.49204575 energy(sigma->0) = -846.39308657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.4018822E-03 (-0.1044823E-04) number of electron 560.0000368 magnetization augmentation part 41.6454233 magnetization Broyden mixing: rms(total) = 0.20779E-02 rms(broyden)= 0.20453E-02 rms(prec ) = 0.25522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 6.5518 2.8687 2.5424 1.5109 1.5109 1.1521 1.1521 1.0698 1.0698 0.8557 0.8557 0.5828 0.5828 0.5910 0.5910 0.6110 0.5377 0.3384 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78177.42571568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32762743 PAW double counting = 82250.96626106 -81854.29140057 entropy T*S EENTRO = 0.14842521 eigenvalues EBANDS = -5187.30913183 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34400885 eV energy without entropy = -846.49243406 energy(sigma->0) = -846.39348392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.3614717E-03 (-0.3957588E-05) number of electron 560.0000368 magnetization augmentation part 41.6455111 magnetization Broyden mixing: rms(total) = 0.88567E-03 rms(broyden)= 0.88034E-03 rms(prec ) = 0.10826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 7.1605 3.1085 2.6129 2.2828 1.3721 1.1613 1.1613 1.0019 1.0019 0.9870 0.9870 0.5828 0.5828 0.5916 0.5916 0.6493 0.6493 0.5332 0.3384 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78177.73931264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32676390 PAW double counting = 82252.95239987 -81856.27740881 entropy T*S EENTRO = 0.14832300 eigenvalues EBANDS = -5186.99506117 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34437033 eV energy without entropy = -846.49269332 energy(sigma->0) = -846.39381133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.1880346E-03 (-0.1939742E-05) number of electron 560.0000368 magnetization augmentation part 41.6455063 magnetization Broyden mixing: rms(total) = 0.56977E-03 rms(broyden)= 0.56565E-03 rms(prec ) = 0.66483E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 7.4429 3.3560 2.5920 2.5035 1.2491 1.2491 1.2407 1.0634 1.0634 1.0119 0.5829 0.5829 0.8365 0.8365 0.5906 0.5906 0.7177 0.6260 0.5361 0.3384 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78177.87398269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32668737 PAW double counting = 82251.14568424 -81854.47032194 entropy T*S EENTRO = 0.14820575 eigenvalues EBANDS = -5186.86075662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34455836 eV energy without entropy = -846.49276412 energy(sigma->0) = -846.39396028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5775096E-04 (-0.6177566E-06) number of electron 560.0000368 magnetization augmentation part 41.6454708 magnetization Broyden mixing: rms(total) = 0.49824E-03 rms(broyden)= 0.49690E-03 rms(prec ) = 0.55736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 7.4269 3.3718 2.5879 2.5007 1.2853 1.2853 1.1187 1.1187 1.0877 1.0877 0.9448 0.5829 0.5829 0.7550 0.7550 0.5890 0.5890 0.3384 0.3384 0.6402 0.6402 0.5345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78177.90277309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32686485 PAW double counting = 82250.08785925 -81853.41248482 entropy T*S EENTRO = 0.14813656 eigenvalues EBANDS = -5186.83214440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34461611 eV energy without entropy = -846.49275267 energy(sigma->0) = -846.39399496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1632726E-04 (-0.1890920E-06) number of electron 560.0000368 magnetization augmentation part 41.6454709 magnetization Broyden mixing: rms(total) = 0.42294E-03 rms(broyden)= 0.42263E-03 rms(prec ) = 0.47687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 7.6592 3.6261 2.4499 2.4499 1.8485 1.4378 1.1258 1.1258 1.1521 1.1521 0.9780 0.9780 0.5828 0.5828 0.9624 0.8782 0.5908 0.5908 0.7074 0.6280 0.5357 0.3384 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78177.90381201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32689039 PAW double counting = 82249.84218378 -81853.16685236 entropy T*S EENTRO = 0.14813949 eigenvalues EBANDS = -5186.83110727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34463244 eV energy without entropy = -846.49277193 energy(sigma->0) = -846.39401227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1932 total energy-change (2. order) :-0.2662226E-04 (-0.1931836E-06) number of electron 560.0000368 magnetization augmentation part 41.6454795 magnetization Broyden mixing: rms(total) = 0.15185E-03 rms(broyden)= 0.15084E-03 rms(prec ) = 0.18094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 7.8906 3.9939 2.6881 2.6881 1.8499 1.8499 1.1443 1.1443 1.0583 1.0583 1.0276 1.0276 0.8826 0.8826 0.5828 0.5828 0.3384 0.3384 0.5908 0.5908 0.7215 0.7215 0.6234 0.5358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78177.90843615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32679630 PAW double counting = 82249.58054522 -81852.90531531 entropy T*S EENTRO = 0.14811458 eigenvalues EBANDS = -5186.82628922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34465906 eV energy without entropy = -846.49277364 energy(sigma->0) = -846.39403059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7650087E-05 (-0.1134310E-06) number of electron 560.0000368 magnetization augmentation part 41.6454795 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46163.52275454 -Hartree energ DENC = -78177.91301724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32695297 PAW double counting = 82249.19851905 -81852.52326580 entropy T*S EENTRO = 0.14808575 eigenvalues EBANDS = -5186.82186696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34466671 eV energy without entropy = -846.49275246 energy(sigma->0) = -846.39402863 -------------------------------------------------------------------------------------------------------- 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 -90.0864 2 -90.1046 3 -90.1492 4 -89.9219 5 -89.9610 6 -90.1036 7 -90.3044 8 -90.0365 9 -90.0604 10 -89.7998 11 -89.9210 12 -90.2170 13 -90.1011 14 -90.0307 15 -90.2073 16 -90.0666 17 -90.9239 18 -89.9259 19 -90.1683 20 -90.0748 21 -90.2319 22 -90.0045 23 -89.9962 24 -90.5392 25 -89.9264 26 -90.3255 27 -90.0853 28 -91.0437 29 -90.6509 30 -90.3362 31 -90.3132 32 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-.616E+01 -.508E+01 -.161E+01 -.441E-03 -.433E-03 -.692E-04 -.557E+01 0.272E+01 -.184E+03 0.663E+01 -.349E+01 0.188E+03 -.162E+01 0.118E+01 -.621E+01 0.328E-05 -.702E-04 -.428E-03 0.330E+02 -.833E+02 -.200E+03 -.355E+02 0.904E+02 0.207E+03 0.209E+01 -.629E+01 -.628E+01 0.105E-03 -.566E-04 0.265E-03 ----------------------------------------------------------------------------------------------- -.876E+02 -.874E+02 0.429E+02 0.568E-12 0.114E-12 0.497E-11 0.876E+02 0.874E+02 -.429E+02 0.631E-03 -.329E-02 0.382E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.033822 0.037979 0.027383 3.58065 1.22216 7.20237 -0.057197 -0.052343 0.033245 2.96566 0.87265 14.27601 0.008920 -0.057469 0.153017 0.91763 3.88766 3.51309 -0.023700 -0.007069 0.095581 0.84938 3.73618 10.84339 -0.222716 0.287095 -0.665684 3.36384 3.62790 5.36278 0.019032 0.006099 0.080884 3.31414 3.41611 12.58553 0.121145 0.086250 -0.028593 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-0.015050 0.07447 1.44374 7.88135 -0.023350 0.025380 -0.045379 8.72923 2.25531 15.40423 0.007032 0.022744 -0.014953 0.43282 5.10407 2.57692 0.003239 -0.001581 -0.022012 0.62879 5.16990 10.11027 -0.209226 0.095440 -0.307785 2.94232 7.26556 6.29074 -0.023645 0.085273 -0.072105 3.64650 6.70304 13.11877 -0.008197 -0.117394 0.185500 1.55355 7.46494 2.50534 0.000669 -0.013965 -0.036113 1.34154 7.61766 9.66182 -0.033062 0.080461 0.045455 4.04763 9.70253 6.29233 0.017173 -0.065947 -0.049021 3.62109 9.18743 13.87341 -0.001468 0.046564 0.022705 4.58206 7.92083 4.35471 0.067670 0.006909 -0.048982 4.22387 8.51366 11.33720 0.395090 0.269495 -0.467587 2.21342 9.14452 4.50882 -0.073088 0.020202 -0.061663 1.75972 8.45988 12.17829 0.031990 -0.008040 0.040624 2.63791 5.65983 8.40368 0.023764 0.019496 -0.057326 0.21787 6.29261 7.66720 0.001325 0.043957 -0.059487 9.11384 5.32445 15.85652 0.040947 0.003945 0.024771 5.37499 9.65934 2.45523 0.032732 -0.019552 -0.031126 5.54627 0.81586 10.35004 0.081981 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1.12583 2.52410 -0.000629 -0.005677 0.006513 1.88421 2.93589 1.71068 0.006994 -0.012427 0.021019 0.87289 5.99837 2.57787 -0.000214 -0.008162 0.011872 1.98471 7.71363 1.67129 0.001310 -0.009714 0.035270 5.71013 0.85173 2.54231 0.001159 -0.015112 -0.011241 6.65283 2.60701 1.68821 0.002141 -0.006937 0.026966 5.71277 5.72099 2.54868 0.005555 -0.006906 0.009474 6.70632 7.45709 1.67235 0.008056 -0.011795 0.032010 5.98103 2.27572 13.20085 0.016824 -0.001587 -0.011236 0.79254 0.18243 14.48605 -0.006658 0.001024 -0.002614 7.50510 8.38653 16.29410 0.011460 -0.000051 0.002896 1.41857 2.60333 15.75498 0.005096 0.006070 -0.000342 1.03472 6.01681 15.32015 -0.037031 0.015272 0.023357 8.11597 4.83474 17.94209 -0.263399 -0.095840 -0.072295 5.40505 5.40040 18.96396 -0.557015 0.411177 -2.395529 3.64060 6.71628 16.48595 -0.386085 0.817759 0.705659 ----------------------------------------------------------------------------------- total drift: -0.030555 -0.007837 0.007899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3446667118 eV energy without entropy= -846.4927524580 energy(sigma->0) = -846.39402863 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.984 0.501 2.116 4 0.627 0.982 0.504 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.929 0.473 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.968 0.484 2.078 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.000 0.528 2.155 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.231 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.934 0.459 2.011 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.599 0.892 0.432 1.923 29 0.622 0.948 0.466 2.035 30 0.627 0.978 0.498 2.103 31 0.614 0.915 0.438 1.967 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.236 2.978 0.006 4.220 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 1.236 2.994 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.006 0.006 4.250 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 1.239 2.973 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 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 3.006 0.005 4.244 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 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 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 4.248 71 1.230 3.005 0.005 4.240 72 1.233 3.023 0.006 4.261 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 1.243 2.972 0.007 4.222 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 2.966 0.004 4.199 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 2.950 0.005 4.189 87 1.229 3.008 0.004 4.242 88 1.237 2.959 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.214 91 1.231 3.009 0.005 4.244 92 1.239 2.964 0.006 4.209 93 1.230 3.008 0.005 4.243 94 1.239 2.972 0.010 4.221 95 1.228 2.995 0.004 4.228 96 1.247 2.980 0.011 4.237 97 1.243 2.956 0.011 4.210 98 1.247 2.955 0.011 4.213 99 1.245 2.960 0.010 4.215 100 1.245 2.949 0.010 4.204 101 1.253 2.880 0.009 4.143 102 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 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.152 0.006 0.000 0.158 116 0.138 0.004 0.000 0.142 117 0.159 0.007 0.000 0.166 -------------------------------------------------- tot 108.12 239.18 16.06 363.36 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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): 1066.028 User time (sec): 865.579 System time (sec): 200.449 Elapsed time (sec): 1066.317 Maximum memory used (kb): 952132. Average memory used (kb): N/A Minor page faults: 329003 Major page faults: 0 Voluntary context switches: 25861