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 01:00:08 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 0.304 0.089 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 0.341 0.351 0.538- 43 1.64 39 1.64 35 1.66 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- 39 1.62 99 1.63 51 1.63 94 1.63 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 0.340 0.841 0.539- 51 1.61 57 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 0.813 0.122 0.617- 66 1.64 47 1.65 76 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 0.815 0.657 0.653- 97 1.65 92 1.65 82 1.67 62 1.69 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 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.217 0.654- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.622 0.486 0.722- 101 1.63 95 1.64 92 1.66 100 1.66 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 1.66 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 0.076 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 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 0.374 0.688 0.561- 14 1.61 10 1.63 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 1.69 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 0.096 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.147 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.824 0.719 0.587- 28 1.66 24 1.67 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 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.571 0.664- 24 1.65 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.398 0.620 0.676- 117 0.96 10 1.63 95 0.564 0.336 0.701- 30 1.62 31 1.64 96 0.545 0.277 0.588- 110 0.98 30 1.65 97 0.832 0.782 0.699- 112 0.97 24 1.65 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 0.757 0.433 0.759- 115 0.98 31 1.66 101 0.527 0.572 0.767- 116 0.99 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 0.019 0.618- 45 0.98 112 0.770 0.861 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.107 0.617 0.654- 99 0.98 115 0.830 0.499 0.766- 100 0.98 116 0.552 0.557 0.807- 101 0.99 117 0.373 0.687 0.704- 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 0.304252460 0.089388400 0.609419200 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340915710 0.351491490 0.537535010 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318476260 0.599102720 0.614955830 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339558870 0.840650290 0.538773420 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812642180 0.122097770 0.616625520 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831590610 0.353763110 0.536193060 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.815188430 0.656870620 0.652990030 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834732070 0.856594270 0.545138430 0.964287780 0.388805650 0.650530010 0.545000880 0.216856980 0.653537000 0.621557030 0.485988390 0.721826750 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307556030 0.188760500 0.552871310 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353919640 0.442888510 0.596067300 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191532700 0.405908000 0.514694080 0.260968990 0.073721060 0.356579720 0.150834570 0.075601190 0.636844790 0.007642540 0.148162020 0.336411780 0.895824620 0.231552870 0.657580440 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374375690 0.687870470 0.560574290 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371832950 0.942998330 0.592117970 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180745260 0.868015300 0.519847330 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.934731920 0.546000730 0.677050720 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781167430 0.200141440 0.555785160 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914293760 0.430345780 0.586261290 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699650510 0.437273260 0.514699950 0.752439570 0.100971920 0.360115750 0.667946670 0.095785810 0.651541610 0.501895550 0.189427200 0.338209490 0.394863190 0.147401710 0.663369870 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823968380 0.719199120 0.586740670 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885425960 0.978675140 0.593401880 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687259910 0.908844450 0.519481190 0.769855280 0.625497020 0.360065400 0.671774200 0.570666430 0.663900090 0.513820880 0.684917630 0.334504850 0.398445510 0.619949390 0.675687910 0.564381710 0.336064400 0.700956350 0.544698830 0.277398210 0.587683620 0.831655230 0.782446040 0.699422280 0.121009890 0.364880740 0.671884520 0.159953170 0.650613890 0.621715460 0.756577170 0.433214240 0.759334490 0.527362320 0.572076320 0.766688680 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 0.614014700 0.233173410 0.563252520 0.081348590 0.018525890 0.618368580 0.770138710 0.860551390 0.695465730 0.145804900 0.267242880 0.672605340 0.106614740 0.617482030 0.654302610 0.830189160 0.499273890 0.766137820 0.551645430 0.556986180 0.807410780 0.372603350 0.686533700 0.703677190 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 0.30425246 0.08938840 0.60941920 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34091571 0.35149149 0.53753501 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31847626 0.59910272 0.61495583 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33955887 0.84065029 0.53877342 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81264218 0.12209777 0.61662552 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83159061 0.35376311 0.53619306 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81518843 0.65687062 0.65299003 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83473207 0.85659427 0.54513843 0.96428778 0.38880565 0.65053001 0.54500088 0.21685698 0.65353700 0.62155703 0.48598839 0.72182675 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30755603 0.18876050 0.55287131 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35391964 0.44288851 0.59606730 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19153270 0.40590800 0.51469408 0.26096899 0.07372106 0.35657972 0.15083457 0.07560119 0.63684479 0.00764254 0.14816202 0.33641178 0.89582462 0.23155287 0.65758044 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37437569 0.68787047 0.56057429 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37183295 0.94299833 0.59211797 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18074526 0.86801530 0.51984733 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93473192 0.54600073 0.67705072 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78116743 0.20014144 0.55578516 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91429376 0.43034578 0.58626129 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69965051 0.43727326 0.51469995 0.75243957 0.10097192 0.36011575 0.66794667 0.09578581 0.65154161 0.50189555 0.18942720 0.33820949 0.39486319 0.14740171 0.66336987 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82396838 0.71919912 0.58674067 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88542596 0.97867514 0.59340188 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68725991 0.90884445 0.51948119 0.76985528 0.62549702 0.36006540 0.67177420 0.57066643 0.66390009 0.51382088 0.68491763 0.33450485 0.39844551 0.61994939 0.67568791 0.56438171 0.33606440 0.70095635 0.54469883 0.27739821 0.58768362 0.83165523 0.78244604 0.69942228 0.12100989 0.36488074 0.67188452 0.15995317 0.65061389 0.62171546 0.75657717 0.43321424 0.75933449 0.52736232 0.57207632 0.76668868 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 0.61401470 0.23317341 0.56325252 0.08134859 0.01852589 0.61836858 0.77013871 0.86055139 0.69546573 0.14580490 0.26724288 0.67260534 0.10661474 0.61748203 0.65430261 0.83018916 0.49927389 0.76613782 0.55164543 0.55698618 0.80741078 0.37260335 0.68653370 0.70367719 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96473333 0.87102917 14.27727800 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32199177 3.42504556 12.59319820 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.10333459 5.83784862 14.40698840 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30877029 8.19156543 12.62221128 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91864545 1.18975974 14.44610536 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10328501 3.44718095 12.56175943 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.94345692 6.40075752 15.29804147 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13389640 8.34692868 12.77132869 9.39632870 3.78864667 15.24040890 5.31066298 2.11312381 15.31085570 6.05665060 4.73562639 16.91072611 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99692437 1.83934272 12.95249213 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44870623 4.31564737 13.96447396 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86635592 3.95529744 12.05808820 2.54296535 0.71836160 8.35383557 1.46978032 0.73668219 14.91979595 0.07447136 1.44373813 7.88134753 8.72920176 2.25632526 15.40558412 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64803652 6.70282998 13.13295508 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62325925 9.18887749 13.87195032 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76123965 8.45821885 12.17881690 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.10832694 5.32040583 15.86172761 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61194541 1.95024224 13.02075688 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90917097 4.19342699 13.73474190 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81761846 4.26093057 12.05822572 7.33201195 0.98390270 8.43667655 6.50868610 0.93336758 15.26410835 4.89063085 1.84583925 7.92346370 3.84767328 1.43632943 15.54121704 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02901156 7.00810637 13.74597266 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62787389 9.53652374 13.90202936 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69688049 8.85607115 12.17023909 7.50171620 6.09504312 8.43549697 6.54598277 5.56075631 15.55363886 5.00683508 6.67405656 7.83667258 3.88258055 6.04098524 15.82980014 5.49951598 3.27471905 16.42178106 5.30771970 2.70305693 13.76806379 8.10391469 7.62440460 16.38584136 1.17915909 3.55551469 15.74069553 1.55863487 6.33978994 14.56535085 7.37233005 4.22137818 17.78944544 5.13878720 5.57449473 17.96173705 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 5.98315572 2.27211632 13.19569980 0.79268669 0.18052220 14.48694121 7.50447803 8.38548812 16.29314857 1.42076960 2.60410014 15.75758267 1.03888814 6.01694249 15.32879217 8.08962884 4.86508455 17.94883168 5.37540960 5.42745157 18.91576138 3.63076628 6.68980406 16.48552403 -------------------------------------------------------------------------------------------------------- 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 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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 1349 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) : 0.4235138E+04 (-0.2386073E+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 = 46152.20732151 -Hartree energ DENC = -76261.23604126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77953251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01463616 eigenvalues EBANDS = -1928.68772546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.13763987 eV energy without entropy = 4235.12300370 energy(sigma->0) = 4235.13276114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4661684E+04 (-0.4561079E+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 = 46152.20732151 -Hartree energ DENC = -76261.23604126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77953251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01698772 eigenvalues EBANDS = -6590.37403515 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.54631827 eV energy without entropy = -426.56330600 energy(sigma->0) = -426.55198085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5161943E+03 (-0.5139693E+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 = 46152.20732151 -Hartree energ DENC = -76261.23604126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77953251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14754200 eigenvalues EBANDS = -7106.69886164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.74059049 eV energy without entropy = -942.88813248 energy(sigma->0) = -942.78977115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1237631E+02 (-0.1233076E+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 = 46152.20732151 -Hartree energ DENC = -76261.23604126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77953251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15526593 eigenvalues EBANDS = -7119.08289362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.11689853 eV energy without entropy = -955.27216446 energy(sigma->0) = -955.16865384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4073895E+00 (-0.4068428E+00) number of electron 560.0000452 magnetization augmentation part 51.8740525 magnetization Broyden mixing: rms(total) = 0.81190E+01 rms(broyden)= 0.81133E+01 rms(prec ) = 0.84317E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -76261.23604126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.77953251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15433705 eigenvalues EBANDS = -7119.48935421 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.52428800 eV energy without entropy = -955.67862505 energy(sigma->0) = -955.57573368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1079235E+03 (-0.4709327E+02) number of electron 560.0000378 magnetization augmentation part 42.2353482 magnetization Broyden mixing: rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01 rms(prec ) = 0.37957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 1.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -77588.24417720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.59347733 PAW double counting = 45869.43831406 -45472.78721921 entropy T*S EENTRO = 0.08383413 eigenvalues EBANDS = -5744.60952779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.60080619 eV energy without entropy = -847.68464031 energy(sigma->0) = -847.62875089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6319893E+00 (-0.1467354E+01) number of electron 560.0000378 magnetization augmentation part 41.5528456 magnetization Broyden mixing: rms(total) = 0.14788E+01 rms(broyden)= 0.14786E+01 rms(prec ) = 0.15077E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 1.2718 1.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -77807.70078320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.69728983 PAW double counting = 65424.73239861 -65027.75277753 entropy T*S EENTRO = 0.12393730 eigenvalues EBANDS = -5535.99337436 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.96881685 eV energy without entropy = -847.09275415 energy(sigma->0) = -847.01012928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.2817866E+00 (-0.1910200E+00) number of electron 560.0000381 magnetization augmentation part 41.7669773 magnetization Broyden mixing: rms(total) = 0.59323E+00 rms(broyden)= 0.59316E+00 rms(prec ) = 0.61261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 1.0874 1.0874 2.3424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -77916.10411594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.78221553 PAW double counting = 75844.60614360 -75447.63866013 entropy T*S EENTRO = 0.02216378 eigenvalues EBANDS = -5431.27926964 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68703030 eV energy without entropy = -846.70919408 energy(sigma->0) = -846.69441822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.1327892E+00 (-0.6038710E-01) number of electron 560.0000381 magnetization augmentation part 41.6921390 magnetization Broyden mixing: rms(total) = 0.14455E+00 rms(broyden)= 0.14413E+00 rms(prec ) = 0.16582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 2.5056 1.1282 1.1282 0.7800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78039.44017506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.03278420 PAW double counting = 82622.39502529 -82225.97339281 entropy T*S EENTRO = 0.11305867 eigenvalues EBANDS = -5312.60603391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55424112 eV energy without entropy = -846.66729979 energy(sigma->0) = -846.59192734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.9450359E-02 (-0.3551251E-01) number of electron 560.0000379 magnetization augmentation part 41.6708536 magnetization Broyden mixing: rms(total) = 0.14391E+00 rms(broyden)= 0.14311E+00 rms(prec ) = 0.17019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 2.5247 1.1415 1.1415 0.7413 0.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78063.97256573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92186188 PAW double counting = 83061.57704738 -82665.18289541 entropy T*S EENTRO = 0.11866682 eigenvalues EBANDS = -5288.93139819 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54479076 eV energy without entropy = -846.66345757 energy(sigma->0) = -846.58434636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.2060429E-01 (-0.1716724E-01) number of electron 560.0000382 magnetization augmentation part 41.6662895 magnetization Broyden mixing: rms(total) = 0.12414E+00 rms(broyden)= 0.12321E+00 rms(prec ) = 0.14625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 2.5311 1.3426 1.0191 0.9354 0.3773 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78074.72923216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05457093 PAW double counting = 83000.27540037 -82603.86224779 entropy T*S EENTRO = 0.12387354 eigenvalues EBANDS = -5278.31104386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52418647 eV energy without entropy = -846.64806001 energy(sigma->0) = -846.56547765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) : 0.1042820E-01 (-0.3134200E-02) number of electron 560.0000379 magnetization augmentation part 41.6614933 magnetization Broyden mixing: rms(total) = 0.81648E-01 rms(broyden)= 0.80882E-01 rms(prec ) = 0.93928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 2.5478 1.3595 1.0508 0.7637 0.7637 0.4031 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78085.27584299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16665241 PAW double counting = 82853.58062056 -82457.13847678 entropy T*S EENTRO = 0.13424873 eigenvalues EBANDS = -5267.90545270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51375827 eV energy without entropy = -846.64800700 energy(sigma->0) = -846.55850785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.4924590E-02 (-0.5381685E-02) number of electron 560.0000380 magnetization augmentation part 41.6601980 magnetization Broyden mixing: rms(total) = 0.63723E-01 rms(broyden)= 0.63449E-01 rms(prec ) = 0.75931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 2.5709 1.7974 0.9930 0.9930 0.9744 0.3809 0.3809 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78093.10726210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24104886 PAW double counting = 82762.11711516 -82365.64439557 entropy T*S EENTRO = 0.13545509 eigenvalues EBANDS = -5260.17528760 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50883368 eV energy without entropy = -846.64428876 energy(sigma->0) = -846.55398537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.9333314E-02 (-0.1536443E-02) number of electron 560.0000380 magnetization augmentation part 41.6609670 magnetization Broyden mixing: rms(total) = 0.34470E-01 rms(broyden)= 0.34183E-01 rms(prec ) = 0.45128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0522 2.5626 2.2736 1.0514 1.0514 0.7636 0.7636 0.3776 0.3776 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78110.32264798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36927881 PAW double counting = 82502.78512217 -82106.24607425 entropy T*S EENTRO = 0.14208950 eigenvalues EBANDS = -5243.15176111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49950036 eV energy without entropy = -846.64158987 energy(sigma->0) = -846.54686353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.2696223E-02 (-0.1483272E-02) number of electron 560.0000380 magnetization augmentation part 41.6624537 magnetization Broyden mixing: rms(total) = 0.27230E-01 rms(broyden)= 0.27045E-01 rms(prec ) = 0.37102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0292 2.4695 2.4695 1.0639 1.0639 0.9327 0.9327 0.3740 0.3740 0.3512 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78122.77703855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44117200 PAW double counting = 82338.29954427 -81941.71630468 entropy T*S EENTRO = 0.14379913 eigenvalues EBANDS = -5230.81246882 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49680414 eV energy without entropy = -846.64060327 energy(sigma->0) = -846.54473718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.8334663E-03 (-0.4598238E-03) number of electron 560.0000380 magnetization augmentation part 41.6625989 magnetization Broyden mixing: rms(total) = 0.15814E-01 rms(broyden)= 0.15747E-01 rms(prec ) = 0.24217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 2.5696 2.5002 1.0954 1.0954 1.0935 1.0935 0.7329 0.3814 0.3814 0.3515 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78129.87370386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46708296 PAW double counting = 82312.79742015 -81916.20188332 entropy T*S EENTRO = 0.14486410 eigenvalues EBANDS = -5223.75424320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49597067 eV energy without entropy = -846.64083477 energy(sigma->0) = -846.54425871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.8433670E-03 (-0.2300340E-03) number of electron 560.0000380 magnetization augmentation part 41.6620413 magnetization Broyden mixing: rms(total) = 0.10304E-01 rms(broyden)= 0.10287E-01 rms(prec ) = 0.17373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 2.9515 2.5654 1.1288 1.1288 1.3005 1.1664 0.8114 0.8114 0.3789 0.3789 0.3419 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78140.60351020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52266415 PAW double counting = 82315.19014395 -81918.58161130 entropy T*S EENTRO = 0.14488838 eigenvalues EBANDS = -5213.09388153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49681404 eV energy without entropy = -846.64170242 energy(sigma->0) = -846.54511017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2793355E-02 (-0.1831460E-03) number of electron 560.0000380 magnetization augmentation part 41.6615860 magnetization Broyden mixing: rms(total) = 0.76508E-02 rms(broyden)= 0.76179E-02 rms(prec ) = 0.11649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1298 3.2402 2.5688 1.7535 1.0967 1.0967 1.0761 0.8474 0.8474 0.8038 0.3788 0.3788 0.3423 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78152.67600269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56948429 PAW double counting = 82312.39722857 -81915.77637565 entropy T*S EENTRO = 0.14671349 eigenvalues EBANDS = -5201.08514790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49960740 eV energy without entropy = -846.64632088 energy(sigma->0) = -846.54851189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3353733E-02 (-0.1400538E-03) number of electron 560.0000380 magnetization augmentation part 41.6610079 magnetization Broyden mixing: rms(total) = 0.74188E-02 rms(broyden)= 0.73979E-02 rms(prec ) = 0.98006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 4.0479 2.6003 2.0774 1.1648 1.1648 1.1051 0.9058 0.9058 0.8495 0.5372 0.3788 0.3788 0.3418 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78159.67556264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58909528 PAW double counting = 82336.76889598 -81940.14931015 entropy T*S EENTRO = 0.14724549 eigenvalues EBANDS = -5194.10781758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50296113 eV energy without entropy = -846.65020662 energy(sigma->0) = -846.55204296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3068658E-02 (-0.4566688E-04) number of electron 560.0000380 magnetization augmentation part 41.6606505 magnetization Broyden mixing: rms(total) = 0.41189E-02 rms(broyden)= 0.41049E-02 rms(prec ) = 0.54535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 4.7867 2.6058 2.3150 1.1916 1.1916 1.0951 1.0951 0.8947 0.8947 0.7753 0.5378 0.3789 0.3789 0.3420 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78165.45334429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60179858 PAW double counting = 82352.02305067 -81955.40467885 entropy T*S EENTRO = 0.14792955 eigenvalues EBANDS = -5188.34527794 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50602979 eV energy without entropy = -846.65395934 energy(sigma->0) = -846.55533964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1940576E-02 (-0.1726501E-04) number of electron 560.0000380 magnetization augmentation part 41.6604270 magnetization Broyden mixing: rms(total) = 0.30243E-02 rms(broyden)= 0.30211E-02 rms(prec ) = 0.38506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 5.2924 2.7267 2.5196 1.3571 1.3571 1.1234 1.1234 0.9577 0.9577 0.8127 0.8127 0.3788 0.3788 0.2570 0.3420 0.5238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78168.35491626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60550874 PAW double counting = 82365.30820173 -81968.69268993 entropy T*S EENTRO = 0.14792419 eigenvalues EBANDS = -5185.44649133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50797036 eV energy without entropy = -846.65589455 energy(sigma->0) = -846.55727843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.1221319E-02 (-0.1086178E-04) number of electron 560.0000380 magnetization augmentation part 41.6604782 magnetization Broyden mixing: rms(total) = 0.18867E-02 rms(broyden)= 0.18792E-02 rms(prec ) = 0.22920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 6.2024 2.7956 2.5399 1.8479 1.3476 1.1219 1.1219 0.9786 0.9786 0.9123 0.8007 0.8007 0.3788 0.3788 0.2570 0.3420 0.5355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78169.62672941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60278007 PAW double counting = 82372.06563579 -81975.45250087 entropy T*S EENTRO = 0.14770144 eigenvalues EBANDS = -5184.17057119 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50919168 eV energy without entropy = -846.65689312 energy(sigma->0) = -846.55842549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2130 total energy-change (2. order) :-0.5516535E-03 (-0.3102559E-05) number of electron 560.0000380 magnetization augmentation part 41.6604171 magnetization Broyden mixing: rms(total) = 0.10334E-02 rms(broyden)= 0.10289E-02 rms(prec ) = 0.12773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 6.8625 2.9949 2.5390 2.1354 1.1272 1.1272 1.1484 1.1484 1.1593 0.9708 0.9708 0.8264 0.7377 0.3788 0.3788 0.2570 0.3420 0.5404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78170.31945403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60253365 PAW double counting = 82368.86494050 -81972.25193566 entropy T*S EENTRO = 0.14773712 eigenvalues EBANDS = -5183.47805741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50974333 eV energy without entropy = -846.65748045 energy(sigma->0) = -846.55898904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2076 total energy-change (2. order) :-0.2780896E-03 (-0.1506532E-05) number of electron 560.0000380 magnetization augmentation part 41.6604272 magnetization Broyden mixing: rms(total) = 0.53055E-03 rms(broyden)= 0.52865E-03 rms(prec ) = 0.69014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 7.3517 3.2100 2.5304 2.2708 1.8303 0.9758 0.9758 1.0767 1.0767 1.1185 1.0304 0.9139 0.9139 0.7824 0.3788 0.3788 0.2570 0.3420 0.5382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78170.55289264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60221480 PAW double counting = 82366.99540561 -81970.38216838 entropy T*S EENTRO = 0.14770889 eigenvalues EBANDS = -5183.24478220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51002142 eV energy without entropy = -846.65773031 energy(sigma->0) = -846.55925772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1344282E-03 (-0.6754575E-06) number of electron 560.0000380 magnetization augmentation part 41.6604197 magnetization Broyden mixing: rms(total) = 0.40821E-03 rms(broyden)= 0.40737E-03 rms(prec ) = 0.49425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 7.5362 3.5173 2.4630 2.4630 2.0824 1.1193 1.1193 1.1889 0.9563 0.9563 1.0206 1.0206 0.9317 0.7593 0.7593 0.3788 0.3788 0.2570 0.3420 0.5387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78170.62754012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60226495 PAW double counting = 82366.47571897 -81969.86225937 entropy T*S EENTRO = 0.14765395 eigenvalues EBANDS = -5183.17048673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51015585 eV energy without entropy = -846.65780980 energy(sigma->0) = -846.55937383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5347995E-04 (-0.3737091E-06) number of electron 560.0000380 magnetization augmentation part 41.6604101 magnetization Broyden mixing: rms(total) = 0.26679E-03 rms(broyden)= 0.26658E-03 rms(prec ) = 0.31448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 7.7251 3.9523 2.5161 2.5161 2.5062 1.2272 1.1746 1.1746 1.1374 1.1374 1.0686 0.9606 0.9606 0.8104 0.8104 0.7405 0.3788 0.3788 0.2570 0.3420 0.5385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78170.63094635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60224904 PAW double counting = 82366.13150515 -81969.51792343 entropy T*S EENTRO = 0.14758405 eigenvalues EBANDS = -5183.16717028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51020933 eV energy without entropy = -846.65779338 energy(sigma->0) = -846.55940402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2518077E-04 (-0.3813619E-06) number of electron 560.0000380 magnetization augmentation part 41.6604108 magnetization Broyden mixing: rms(total) = 0.23350E-03 rms(broyden)= 0.23206E-03 rms(prec ) = 0.26124E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5617 7.9296 4.5040 2.8398 2.6264 2.0682 1.8064 1.1504 1.1504 1.0992 1.0992 0.9515 0.9515 0.9575 0.9575 0.8043 0.7828 0.7828 0.3788 0.3788 0.2570 0.3420 0.5385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78170.62754590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60242564 PAW double counting = 82366.00912283 -81969.39540603 entropy T*S EENTRO = 0.14750613 eigenvalues EBANDS = -5183.17082968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51023451 eV energy without entropy = -846.65774064 energy(sigma->0) = -846.55940322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4917201E-05 (-0.1348435E-06) number of electron 560.0000380 magnetization augmentation part 41.6604108 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46152.20732151 -Hartree energ DENC = -78170.63398594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60245838 PAW double counting = 82365.62760771 -81969.01382862 entropy T*S EENTRO = 0.14750457 eigenvalues EBANDS = -5183.16448803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51023943 eV energy without entropy = -846.65774400 energy(sigma->0) = -846.55940762 -------------------------------------------------------------------------------------------------------- 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 -90.0766 2 -90.0930 3 -90.1321 4 -89.9073 5 -89.9599 6 -90.0900 7 -90.2995 8 -90.0293 9 -90.0496 10 -89.6676 11 -89.9068 12 -90.2092 13 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-.255E+00 -.972E-04 0.320E-04 0.256E-03 0.246E+02 -.513E+01 -.192E+03 -.291E+02 0.263E+01 0.198E+03 0.445E+01 0.253E+01 -.623E+01 -.352E-03 -.165E-03 0.520E-03 -.769E+02 -.508E+02 -.164E+03 0.828E+02 0.558E+02 0.165E+03 -.612E+01 -.516E+01 -.140E+01 -.235E-03 -.332E-03 0.115E-03 -.324E+01 -.154E+01 -.193E+03 0.474E+01 0.629E+00 0.199E+03 -.163E+01 0.973E+00 -.741E+01 0.135E-05 -.767E-04 -.106E-03 0.340E+02 -.812E+02 -.201E+03 -.364E+02 0.875E+02 0.208E+03 0.210E+01 -.587E+01 -.622E+01 0.209E-04 0.169E-03 0.451E-03 ----------------------------------------------------------------------------------------------- -.897E+02 -.866E+02 0.448E+02 0.426E-13 0.426E-13 0.480E-11 0.897E+02 0.866E+02 -.448E+02 0.158E-02 -.378E-02 -.166E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.031531 0.035095 0.025736 3.58065 1.22216 7.20237 -0.059182 -0.052765 0.030498 2.96473 0.87103 14.27728 0.053378 0.018136 0.007379 0.91763 3.88766 3.51309 -0.027237 -0.005372 0.098996 0.84938 3.73618 10.84339 -0.142224 0.283481 -0.573490 3.36384 3.62790 5.36278 0.018946 0.005734 0.076137 3.32199 3.42505 12.59320 0.010318 -0.008894 0.065299 1.19462 6.16473 8.95528 -0.035501 -0.131442 0.106592 3.63807 6.09720 7.19090 0.023619 0.018362 0.108540 3.10333 5.83785 14.40699 0.008990 -0.093541 0.113828 1.04515 8.74535 3.44062 0.018771 -0.003389 0.106278 0.79931 8.55019 10.86674 0.267109 -0.071737 -0.043951 3.44327 8.50887 5.35962 -0.005664 -0.041645 0.107628 3.30877 8.19157 12.62221 -0.044046 0.134067 -0.063304 6.02722 1.70194 9.06670 0.054017 -0.089929 -0.218686 8.41137 0.97806 7.22696 0.069018 0.004160 0.012384 7.91865 1.18976 14.44611 -0.081668 -0.028655 0.027512 5.75312 3.60997 3.48643 0.010835 0.018066 0.100117 5.78579 4.15253 10.80634 -0.195469 0.866752 -0.331455 8.19149 3.40094 5.38287 0.024679 0.004551 0.094070 8.10329 3.44718 12.56176 -0.038652 0.016565 -0.027844 6.09912 6.62892 9.02959 -0.061496 -0.053743 0.122338 8.47371 5.90592 7.15372 -0.006730 0.034222 0.085742 7.94346 6.40076 15.29804 -0.215916 0.028003 0.059840 5.82431 8.48726 3.46446 -0.003871 0.018044 0.099999 5.68854 9.02657 10.85883 0.377643 -0.650774 0.547160 8.28989 8.29991 5.31138 0.007351 -0.007523 0.135677 8.13390 8.34693 12.77133 -0.039130 -0.008681 0.040583 9.39633 3.78865 15.24041 0.025301 -0.001554 -0.017783 5.31066 2.11312 15.31086 -0.021679 0.174388 0.072468 6.05665 4.73563 16.91073 0.991967 -0.641075 -0.469942 0.63546 0.18203 2.42785 -0.012485 -0.006969 -0.035676 0.73207 0.31376 10.27931 -0.124972 0.007524 -0.082190 2.87554 2.37976 6.29488 -0.006403 0.044312 -0.024781 2.99692 1.83934 12.95249 0.006755 0.106347 0.027505 1.44258 2.65182 2.52740 0.008019 0.003565 -0.047099 1.45982 2.72874 9.72879 -0.028308 -0.074234 -0.032056 4.01271 4.80434 6.28263 0.007201 -0.110597 -0.061122 3.44871 4.31565 13.96447 0.008096 -0.051884 -0.043193 4.47080 3.04400 4.31939 0.060739 -0.023331 -0.056303 4.30768 3.68722 11.26732 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0.066712 -1.059483 3.63077 6.68980 16.48552 -0.207631 0.388788 0.353720 ----------------------------------------------------------------------------------- total drift: -0.017821 -0.011563 0.014276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5102394303 eV energy without entropy= -846.6577439974 energy(sigma->0) = -846.55940762 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.115 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.528 2.145 6 0.619 0.975 0.509 2.103 7 0.606 0.923 0.467 1.996 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.989 0.505 2.124 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.627 0.998 0.526 2.151 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 2.046 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.521 2.133 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.616 0.925 0.450 1.991 25 0.629 0.982 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 0.891 0.432 1.921 29 0.622 0.947 0.465 2.033 30 0.623 0.964 0.484 2.071 31 0.620 0.950 0.473 2.043 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 2.972 0.006 4.214 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 2.993 0.006 4.235 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.003 0.006 4.246 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.238 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.991 0.007 4.237 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 4.233 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 1.233 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.243 2.947 0.006 4.196 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 2.997 0.007 4.246 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 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.947 0.007 4.196 77 1.231 3.006 0.005 4.241 78 1.242 2.971 0.007 4.221 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 2.963 0.004 4.195 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 2.949 0.005 4.188 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 4.245 92 1.240 2.960 0.006 4.206 93 1.230 3.008 0.005 4.243 94 1.239 2.981 0.010 4.231 95 1.228 2.997 0.004 4.230 96 1.247 2.975 0.011 4.233 97 1.243 2.952 0.011 4.206 98 1.247 2.954 0.011 4.212 99 1.245 2.962 0.010 4.216 100 1.245 2.948 0.010 4.204 101 1.246 2.946 0.011 4.202 102 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 0.147 0.006 0.000 0.154 111 0.148 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 0.147 0.005 0.000 0.152 117 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 108.13 239.24 16.08 363.46 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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): 1066.589 User time (sec): 867.360 System time (sec): 199.229 Elapsed time (sec): 1067.359 Maximum memory used (kb): 946492. Average memory used (kb): N/A Minor page faults: 330933 Major page faults: 0 Voluntary context switches: 24136