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 03:49:03 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.305 0.090 0.609- 55 1.62 45 1.64 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 0.352 0.538- 39 1.63 43 1.64 35 1.65 41 1.68 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 1.64 94 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.841 0.539- 57 1.61 51 1.61 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 1.65 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.657 0.653- 92 1.64 97 1.64 82 1.66 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 0.856 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 0.544 0.218 0.654- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.625 0.484 0.722- 95 1.64 100 1.64 92 1.66 101 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 0.307 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 0.443 0.596- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.68 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 1.64 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.375 0.689 0.561- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.943 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 14 1.63 12 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.933 0.546 0.677- 29 1.68 24 1.69 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 1.65 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.62 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.824 0.719 0.587- 28 1.66 24 1.66 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.593- 17 1.66 28 1.71 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 0.671 0.573 0.664- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.675- 117 0.96 10 1.64 95 0.561 0.337 0.701- 30 1.61 31 1.64 96 0.544 0.277 0.588- 110 0.98 30 1.65 97 0.832 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.159 0.651 0.622- 114 0.98 10 1.63 100 0.757 0.434 0.760- 115 0.97 31 1.64 101 0.525 0.572 0.766- 116 0.99 31 1.66 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.614 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.501 0.766- 100 0.97 116 0.551 0.557 0.807- 101 0.99 117 0.372 0.685 0.703- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304574570 0.089573780 0.609429860 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.341157740 0.351746640 0.537749080 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.317762070 0.598835320 0.614680560 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339471260 0.841129340 0.538678560 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812169680 0.122095220 0.616728470 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831644010 0.353844660 0.536196450 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814063770 0.657181460 0.653131300 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834552190 0.856394940 0.545281270 0.964473840 0.388885210 0.650521630 0.544498870 0.217804770 0.653521370 0.625097420 0.484021150 0.721620270 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307446800 0.189406740 0.553002500 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.354103030 0.442715810 0.596038270 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191629700 0.405938850 0.514758710 0.260968990 0.073721060 0.356579720 0.150899650 0.075518650 0.636838030 0.007642540 0.148162020 0.336411780 0.895742940 0.231736170 0.657687750 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374684390 0.688508640 0.560527390 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371833060 0.943163630 0.592038110 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180757780 0.867805290 0.519839260 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933259860 0.545756540 0.677129180 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781163200 0.200230150 0.555829730 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914325010 0.430353540 0.586340210 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699693970 0.437312120 0.514761920 0.752439570 0.100971920 0.360115750 0.667530150 0.097333330 0.651746440 0.501895550 0.189427200 0.338209490 0.395221980 0.147641610 0.663374880 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823753950 0.718851220 0.586986270 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885303350 0.978780820 0.593449320 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687266410 0.908867590 0.519521220 0.769855280 0.625497020 0.360065400 0.671189510 0.572691010 0.664407060 0.513820880 0.684917630 0.334504850 0.399341350 0.619150090 0.675215230 0.561438860 0.336920620 0.700573930 0.544496230 0.277234030 0.587697750 0.831635960 0.782230130 0.699345140 0.120903190 0.364931400 0.671860520 0.159218920 0.650711640 0.621747000 0.756831070 0.434084380 0.760112140 0.525484690 0.572124920 0.766172840 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 0.613821470 0.233044560 0.563320620 0.081271770 0.018390440 0.618362780 0.770306770 0.860324690 0.695470290 0.145892080 0.267414430 0.672642470 0.106439200 0.617637680 0.654513560 0.829130910 0.500948540 0.766279070 0.551326700 0.557479950 0.806622540 0.372147380 0.684961780 0.703454850 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 0.30457457 0.08957378 0.60942986 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34115774 0.35174664 0.53774908 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31776207 0.59883532 0.61468056 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33947126 0.84112934 0.53867856 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81216968 0.12209522 0.61672847 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83164401 0.35384466 0.53619645 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81406377 0.65718146 0.65313130 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83455219 0.85639494 0.54528127 0.96447384 0.38888521 0.65052163 0.54449887 0.21780477 0.65352137 0.62509742 0.48402115 0.72162027 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30744680 0.18940674 0.55300250 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35410303 0.44271581 0.59603827 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19162970 0.40593885 0.51475871 0.26096899 0.07372106 0.35657972 0.15089965 0.07551865 0.63683803 0.00764254 0.14816202 0.33641178 0.89574294 0.23173617 0.65768775 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37468439 0.68850864 0.56052739 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37183306 0.94316363 0.59203811 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18075778 0.86780529 0.51983926 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93325986 0.54575654 0.67712918 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78116320 0.20023015 0.55582973 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91432501 0.43035354 0.58634021 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69969397 0.43731212 0.51476192 0.75243957 0.10097192 0.36011575 0.66753015 0.09733333 0.65174644 0.50189555 0.18942720 0.33820949 0.39522198 0.14764161 0.66337488 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82375395 0.71885122 0.58698627 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88530335 0.97878082 0.59344932 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68726641 0.90886759 0.51952122 0.76985528 0.62549702 0.36006540 0.67118951 0.57269101 0.66440706 0.51382088 0.68491763 0.33450485 0.39934135 0.61915009 0.67521523 0.56143886 0.33692062 0.70057393 0.54449623 0.27723403 0.58769775 0.83163596 0.78223013 0.69934514 0.12090319 0.36493140 0.67186052 0.15921892 0.65071164 0.62174700 0.75683107 0.43408438 0.76011214 0.52548469 0.57212492 0.76617284 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 0.61382147 0.23304456 0.56332062 0.08127177 0.01839044 0.61836278 0.77030677 0.86032469 0.69547029 0.14589208 0.26741443 0.67264247 0.10643920 0.61763768 0.65451356 0.82913091 0.50094854 0.76627907 0.55132670 0.55747995 0.80662254 0.37214738 0.68496178 0.70345485 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96787207 0.87283558 14.27752774 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32435019 3.42753182 12.59821337 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09637529 5.83524299 14.40053946 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30791659 8.19623345 12.61998893 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91404126 1.18973489 14.44851724 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10380536 3.44797560 12.56183885 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93249788 6.40378644 15.30135109 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13214360 8.34498634 12.77467510 9.39814173 3.78942193 15.24021258 5.30577123 2.12235938 15.31048953 6.09114929 4.71645697 16.90588877 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99586000 1.84563988 12.95556561 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.45049324 4.31396452 13.96379386 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86730112 3.95559805 12.05960234 2.54296535 0.71836160 8.35383557 1.47041448 0.73587789 14.91963758 0.07447136 1.44373813 7.88134753 8.72840585 2.25811140 15.40809815 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.65104460 6.70904851 13.13185632 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62326032 9.19048822 13.87007939 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76136165 8.45617244 12.17862783 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09398272 5.31802637 15.86356575 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61190419 1.95110666 13.02180105 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90947548 4.19350261 13.73659081 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81804195 4.26130924 12.05967754 7.33201195 0.98390270 8.43667655 6.50462739 0.94844711 15.26890704 4.89063085 1.84583925 7.92346370 3.85116944 1.43866709 15.54133441 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02692209 7.00471632 13.75172650 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62667914 9.53755352 13.90314077 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69694382 8.85629663 12.17117690 7.50171620 6.09504312 8.43549697 6.54028537 5.58048446 15.56551599 5.00683508 6.67405656 7.83667258 3.89130990 6.03319660 15.81872634 5.47083991 3.28306234 16.41282185 5.30574550 2.70145710 13.76839482 8.10372692 7.62230070 16.38403415 1.17811937 3.55600834 15.74013327 1.55148011 6.34074245 14.56608976 7.37480413 4.22985711 17.80766398 5.12049097 5.57496830 17.94965212 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 5.98127283 2.27086077 13.19729522 0.79193813 0.17920233 14.48680533 7.50611567 8.38327908 16.29325540 1.42161911 2.60577178 15.75845254 1.03717763 6.01845920 15.33373424 8.07931691 4.88140288 17.95214084 5.37230379 5.43226303 18.89729475 3.62632316 6.67448677 16.48031512 -------------------------------------------------------------------------------------------------------- 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 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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 1351 Maximum index for augmentation-charges 1355 (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) : 0.4235861E+04 (-0.2386195E+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 = 46153.87992311 -Hartree energ DENC = -76261.27846614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85309609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01564892 eigenvalues EBANDS = -1929.66914959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.86096879 eV energy without entropy = 4235.84531987 energy(sigma->0) = 4235.85575249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662359E+04 (-0.4561840E+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 = 46153.87992311 -Hartree energ DENC = -76261.27846614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85309609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01301352 eigenvalues EBANDS = -6592.02514640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.49766343 eV energy without entropy = -426.51067695 energy(sigma->0) = -426.50200127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5162715E+03 (-0.5140712E+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 = 46153.87992311 -Hartree energ DENC = -76261.27846614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85309609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18088354 eigenvalues EBANDS = -7108.46449010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.76913711 eV energy without entropy = -942.95002065 energy(sigma->0) = -942.82943162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238067E+02 (-0.1233504E+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 = 46153.87992311 -Hartree energ DENC = -76261.27846614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85309609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18634204 eigenvalues EBANDS = -7120.85062078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.14980928 eV energy without entropy = -955.33615132 energy(sigma->0) = -955.21192330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4080630E+00 (-0.4075260E+00) number of electron 560.0000434 magnetization augmentation part 51.8742960 magnetization Broyden mixing: rms(total) = 0.81216E+01 rms(broyden)= 0.81160E+01 rms(prec ) = 0.84342E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -76261.27846614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.85309609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18591314 eigenvalues EBANDS = -7121.25825491 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.55787231 eV energy without entropy = -955.74378545 energy(sigma->0) = -955.61984336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1079544E+03 (-0.4710655E+02) number of electron 560.0000359 magnetization augmentation part 42.2360830 magnetization Broyden mixing: rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 1.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -77586.69127855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.68028130 PAW double counting = 45886.91378786 -45490.26706961 entropy T*S EENTRO = 0.06753892 eigenvalues EBANDS = -5747.90379104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.60343702 eV energy without entropy = -847.67097595 energy(sigma->0) = -847.62595000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5694483E+00 (-0.1474526E+01) number of electron 560.0000356 magnetization augmentation part 41.5504148 magnetization Broyden mixing: rms(total) = 0.14762E+01 rms(broyden)= 0.14760E+01 rms(prec ) = 0.15067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 1.2824 1.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -77805.02931293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.81219026 PAW double counting = 65485.18143226 -65088.20851915 entropy T*S EENTRO = 0.11211633 eigenvalues EBANDS = -5540.49898957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.03398870 eV energy without entropy = -847.14610504 energy(sigma->0) = -847.07136081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.3323483E+00 (-0.1877984E+00) number of electron 560.0000362 magnetization augmentation part 41.7688413 magnetization Broyden mixing: rms(total) = 0.61128E+00 rms(broyden)= 0.61119E+00 rms(prec ) = 0.63010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 1.0681 1.0681 2.3412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -77918.96931138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.82372826 PAW double counting = 75744.72468741 -75347.77278051 entropy T*S EENTRO = 0.04557611 eigenvalues EBANDS = -5430.15063442 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70164042 eV energy without entropy = -846.74721653 energy(sigma->0) = -846.71683246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.9097406E-01 (-0.7288174E-01) number of electron 560.0000361 magnetization augmentation part 41.6978812 magnetization Broyden mixing: rms(total) = 0.14897E+00 rms(broyden)= 0.14868E+00 rms(prec ) = 0.16446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.4566 1.1234 1.1234 0.8318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78038.73982551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.01943629 PAW double counting = 82867.78273829 -82471.38439825 entropy T*S EENTRO = 0.05709673 eigenvalues EBANDS = -5314.94280801 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61066636 eV energy without entropy = -846.66776309 energy(sigma->0) = -846.62969861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.4656046E-02 (-0.1632662E-01) number of electron 560.0000360 magnetization augmentation part 41.6651432 magnetization Broyden mixing: rms(total) = 0.12062E+00 rms(broyden)= 0.12012E+00 rms(prec ) = 0.13379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2410 2.5010 1.2486 1.0741 0.6941 0.6870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78064.87639032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95162199 PAW double counting = 83152.81238032 -82756.42813866 entropy T*S EENTRO = 0.05957365 eigenvalues EBANDS = -5289.72215139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60601032 eV energy without entropy = -846.66558396 energy(sigma->0) = -846.62586820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.2580135E-01 (-0.3772448E-02) number of electron 560.0000361 magnetization augmentation part 41.6609168 magnetization Broyden mixing: rms(total) = 0.78721E-01 rms(broyden)= 0.78439E-01 rms(prec ) = 0.94345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 2.5009 1.5227 1.0045 0.7969 0.7969 0.6115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78077.86766444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17963497 PAW double counting = 83079.13151972 -82682.70868731 entropy T*S EENTRO = 0.08951680 eigenvalues EBANDS = -5277.00162280 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58020897 eV energy without entropy = -846.66972576 energy(sigma->0) = -846.61004790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4146 total energy-change (2. order) : 0.2153836E-01 (-0.2456927E-02) number of electron 560.0000360 magnetization augmentation part 41.6623739 magnetization Broyden mixing: rms(total) = 0.68326E-01 rms(broyden)= 0.68001E-01 rms(prec ) = 0.85573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 2.5002 2.0431 1.0299 1.0299 0.9505 0.4504 0.4504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78089.41211661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29794374 PAW double counting = 82832.12321451 -82435.64829232 entropy T*S EENTRO = 0.12582423 eigenvalues EBANDS = -5265.64233825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55867060 eV energy without entropy = -846.68449483 energy(sigma->0) = -846.60061201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3813 total energy-change (2. order) : 0.7240035E-03 (-0.1148175E-01) number of electron 560.0000358 magnetization augmentation part 41.6630572 magnetization Broyden mixing: rms(total) = 0.11247E+00 rms(broyden)= 0.11180E+00 rms(prec ) = 0.13595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 2.5543 1.7160 1.0841 1.0841 1.0355 0.4300 0.4300 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78098.63754817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40513256 PAW double counting = 82619.16886299 -82222.64220922 entropy T*S EENTRO = 0.13362953 eigenvalues EBANDS = -5256.58290838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55794660 eV energy without entropy = -846.69157613 energy(sigma->0) = -846.60248978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.1425505E-01 (-0.9577594E-02) number of electron 560.0000360 magnetization augmentation part 41.6635063 magnetization Broyden mixing: rms(total) = 0.33352E-01 rms(broyden)= 0.32145E-01 rms(prec ) = 0.48354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0762 2.5513 1.8280 1.1414 1.1414 1.0299 0.8442 0.4481 0.4481 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78104.19074535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44938322 PAW double counting = 82669.31231280 -82272.78174809 entropy T*S EENTRO = 0.13310687 eigenvalues EBANDS = -5251.06309510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54369155 eV energy without entropy = -846.67679842 energy(sigma->0) = -846.58806050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.2297843E-02 (-0.1492141E-02) number of electron 560.0000360 magnetization augmentation part 41.6634187 magnetization Broyden mixing: rms(total) = 0.24695E-01 rms(broyden)= 0.24590E-01 rms(prec ) = 0.34340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0844 2.5807 2.0246 1.1473 1.1473 1.0503 0.8921 0.8921 0.4361 0.4361 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78114.98656770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52562190 PAW double counting = 82565.07730525 -82168.52131780 entropy T*S EENTRO = 0.13827206 eigenvalues EBANDS = -5240.37180152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54139370 eV energy without entropy = -846.67966576 energy(sigma->0) = -846.58748439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6489836E-03 (-0.1024640E-02) number of electron 560.0000360 magnetization augmentation part 41.6602155 magnetization Broyden mixing: rms(total) = 0.22344E-01 rms(broyden)= 0.22274E-01 rms(prec ) = 0.30319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1052 2.6360 2.6360 1.1217 1.1217 1.0624 1.0624 0.7084 0.7084 0.4296 0.4296 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78125.79818491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59653548 PAW double counting = 82474.15895922 -82077.57922170 entropy T*S EENTRO = 0.14033400 eigenvalues EBANDS = -5229.65626090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54074472 eV energy without entropy = -846.68107872 energy(sigma->0) = -846.58752272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3750 total energy-change (2. order) :-0.2294067E-02 (-0.8857765E-03) number of electron 560.0000359 magnetization augmentation part 41.6597667 magnetization Broyden mixing: rms(total) = 0.40963E-01 rms(broyden)= 0.40840E-01 rms(prec ) = 0.54490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 2.6114 2.6114 1.3746 1.3746 1.0530 1.0530 0.7977 0.7977 0.4320 0.4320 0.3843 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78135.85783287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64098156 PAW double counting = 82366.33042736 -81969.72532163 entropy T*S EENTRO = 0.14442011 eigenvalues EBANDS = -5219.67280741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54303879 eV energy without entropy = -846.68745889 energy(sigma->0) = -846.59117882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1255610E-02 (-0.6412146E-03) number of electron 560.0000360 magnetization augmentation part 41.6606501 magnetization Broyden mixing: rms(total) = 0.15071E-01 rms(broyden)= 0.14825E-01 rms(prec ) = 0.19813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1063 2.6326 2.4776 1.6632 1.6632 1.0384 1.0384 0.8423 0.8423 0.6862 0.4345 0.4345 0.3915 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78140.66934223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64463942 PAW double counting = 82384.95819461 -81988.34963522 entropy T*S EENTRO = 0.14326093 eigenvalues EBANDS = -5214.86599480 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54178318 eV energy without entropy = -846.68504411 energy(sigma->0) = -846.58953682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3264948E-02 (-0.3409201E-03) number of electron 560.0000360 magnetization augmentation part 41.6607865 magnetization Broyden mixing: rms(total) = 0.18831E-01 rms(broyden)= 0.18619E-01 rms(prec ) = 0.24825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0871 2.8520 2.5014 1.4328 1.4328 1.0803 1.0803 0.9918 0.9918 0.6793 0.6793 0.4300 0.4300 0.4004 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78148.64919392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66590856 PAW double counting = 82410.78908687 -82014.17849999 entropy T*S EENTRO = 0.14437125 eigenvalues EBANDS = -5206.91381498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54504813 eV energy without entropy = -846.68941938 energy(sigma->0) = -846.59317188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1655873E-02 (-0.2100350E-03) number of electron 560.0000360 magnetization augmentation part 41.6613848 magnetization Broyden mixing: rms(total) = 0.12169E-01 rms(broyden)= 0.12145E-01 rms(prec ) = 0.15382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 3.3034 2.5277 1.5578 1.4619 1.4619 1.0136 0.9704 0.8413 0.8413 0.6172 0.6172 0.4324 0.4324 0.3977 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78153.59019897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68386803 PAW double counting = 82411.38364926 -82014.77070730 entropy T*S EENTRO = 0.14615046 eigenvalues EBANDS = -5201.99655957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54670400 eV energy without entropy = -846.69285446 energy(sigma->0) = -846.59542082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.2239879E-02 (-0.1363480E-03) number of electron 560.0000360 magnetization augmentation part 41.6602592 magnetization Broyden mixing: rms(total) = 0.74047E-02 rms(broyden)= 0.72916E-02 rms(prec ) = 0.91723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 3.9948 2.5657 1.6396 1.6396 1.4903 1.0944 0.8834 0.8834 0.7992 0.7992 0.6556 0.6556 0.4320 0.4320 0.3912 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78157.97053437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70064731 PAW double counting = 82411.92318449 -82015.30933239 entropy T*S EENTRO = 0.14636042 eigenvalues EBANDS = -5197.63636343 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54894388 eV energy without entropy = -846.69530430 energy(sigma->0) = -846.59773069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2276798E-02 (-0.7708046E-04) number of electron 560.0000359 magnetization augmentation part 41.6603037 magnetization Broyden mixing: rms(total) = 0.11085E-01 rms(broyden)= 0.11043E-01 rms(prec ) = 0.14509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 4.7203 2.5892 2.0259 1.4909 1.4909 1.0894 1.0894 1.0896 0.7816 0.7816 0.8036 0.5954 0.5954 0.4321 0.4321 0.3959 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78161.96282945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70790237 PAW double counting = 82418.35416500 -82021.73884930 entropy T*S EENTRO = 0.14691731 eigenvalues EBANDS = -5193.65562070 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55122068 eV energy without entropy = -846.69813798 energy(sigma->0) = -846.60019311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.9711520E-03 (-0.5087602E-04) number of electron 560.0000360 magnetization augmentation part 41.6601422 magnetization Broyden mixing: rms(total) = 0.53828E-02 rms(broyden)= 0.53483E-02 rms(prec ) = 0.65749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 5.4648 2.6663 2.2515 1.6410 1.6410 1.1176 1.1176 1.0237 0.8402 0.8402 0.7567 0.7567 0.5650 0.5650 0.4324 0.4324 0.3951 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78163.61953186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71003905 PAW double counting = 82432.67912350 -82036.06693357 entropy T*S EENTRO = 0.14650467 eigenvalues EBANDS = -5191.99848772 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55219183 eV energy without entropy = -846.69869650 energy(sigma->0) = -846.60102672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.9321971E-03 (-0.2376928E-04) number of electron 560.0000360 magnetization augmentation part 41.6596763 magnetization Broyden mixing: rms(total) = 0.47574E-02 rms(broyden)= 0.47517E-02 rms(prec ) = 0.65339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 5.8795 2.6442 2.5259 1.5227 1.5227 1.2001 0.8404 0.8404 0.8985 0.8985 0.9142 0.9142 0.6868 0.6868 0.4324 0.4324 0.2379 0.3958 0.4754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78165.15387645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71378177 PAW double counting = 82444.22712884 -82047.61867177 entropy T*S EENTRO = 0.14670671 eigenvalues EBANDS = -5190.46528723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55312403 eV energy without entropy = -846.69983073 energy(sigma->0) = -846.60202626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.2496939E-03 (-0.6321818E-05) number of electron 560.0000360 magnetization augmentation part 41.6598927 magnetization Broyden mixing: rms(total) = 0.26554E-02 rms(broyden)= 0.26432E-02 rms(prec ) = 0.36217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 6.2588 2.8676 2.5746 1.5668 1.5668 1.5056 1.0724 1.0724 0.8426 0.8426 1.0139 0.8113 0.8113 0.6660 0.6660 0.4324 0.4324 0.2379 0.4891 0.3956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78165.43133576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71087372 PAW double counting = 82447.96205126 -82051.35384430 entropy T*S EENTRO = 0.14653277 eigenvalues EBANDS = -5190.18474549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55337372 eV energy without entropy = -846.69990649 energy(sigma->0) = -846.60221798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.3146382E-03 (-0.1505989E-04) number of electron 560.0000360 magnetization augmentation part 41.6600783 magnetization Broyden mixing: rms(total) = 0.24808E-02 rms(broyden)= 0.24276E-02 rms(prec ) = 0.30978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 6.8059 3.0059 2.3473 2.3473 1.6127 1.6127 0.8482 0.8482 1.0315 1.0315 0.8805 0.8805 0.8540 0.7457 0.7457 0.4324 0.4324 0.5461 0.5461 0.2379 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78165.74124872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70802758 PAW double counting = 82448.04949457 -82051.44131656 entropy T*S EENTRO = 0.14619993 eigenvalues EBANDS = -5189.87193926 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55368836 eV energy without entropy = -846.69988829 energy(sigma->0) = -846.60242167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) :-0.1673534E-03 (-0.3139375E-05) number of electron 560.0000360 magnetization augmentation part 41.6602224 magnetization Broyden mixing: rms(total) = 0.23012E-02 rms(broyden)= 0.22985E-02 rms(prec ) = 0.29516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 6.9464 3.1073 2.3622 2.3622 1.6090 1.6090 1.0509 1.0509 1.0126 1.0126 0.7850 0.7850 0.8789 0.7727 0.7727 0.7043 0.7043 0.4324 0.4324 0.2379 0.5090 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78166.00359110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70811228 PAW double counting = 82445.03371089 -82048.42554598 entropy T*S EENTRO = 0.14622654 eigenvalues EBANDS = -5189.60986245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55385571 eV energy without entropy = -846.70008225 energy(sigma->0) = -846.60259789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3594479E-04 (-0.7274104E-06) number of electron 560.0000360 magnetization augmentation part 41.6600885 magnetization Broyden mixing: rms(total) = 0.17149E-02 rms(broyden)= 0.17146E-02 rms(prec ) = 0.22453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 7.1909 3.1914 2.5414 2.0270 2.0270 1.3392 1.3392 1.1930 1.1930 1.1564 1.0447 0.8139 0.8139 0.8201 0.8201 0.7102 0.7102 0.5988 0.4324 0.4324 0.2379 0.5265 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78166.03593252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70938358 PAW double counting = 82445.04526331 -82048.43744145 entropy T*S EENTRO = 0.14623647 eigenvalues EBANDS = -5189.57849515 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55389166 eV energy without entropy = -846.70012813 energy(sigma->0) = -846.60263715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3739335E-04 (-0.8966307E-06) number of electron 560.0000360 magnetization augmentation part 41.6600445 magnetization Broyden mixing: rms(total) = 0.96090E-03 rms(broyden)= 0.95739E-03 rms(prec ) = 0.12683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 7.7297 3.3531 2.7340 2.4336 2.0887 1.4136 1.4136 1.1789 1.1789 1.0512 1.0512 0.8146 0.8146 0.8816 0.8816 0.7215 0.7215 0.2379 0.4324 0.4324 0.6985 0.6278 0.3955 0.5230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78166.12507891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71012912 PAW double counting = 82445.14477613 -82048.53686068 entropy T*S EENTRO = 0.14629459 eigenvalues EBANDS = -5189.49028340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55392905 eV energy without entropy = -846.70022364 energy(sigma->0) = -846.60269391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1936177E-04 (-0.5015210E-06) number of electron 560.0000360 magnetization augmentation part 41.6600253 magnetization Broyden mixing: rms(total) = 0.35675E-03 rms(broyden)= 0.34554E-03 rms(prec ) = 0.43787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 7.8469 3.5126 2.6373 2.6373 1.8885 1.4101 1.4101 1.3291 1.3291 1.0713 1.0713 0.8180 0.8180 0.9321 0.8103 0.8103 0.7367 0.7367 0.2379 0.4324 0.4324 0.7410 0.6427 0.3955 0.5220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78166.16499145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71043302 PAW double counting = 82444.62446473 -82048.01639492 entropy T*S EENTRO = 0.14629868 eigenvalues EBANDS = -5189.45085257 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55394841 eV energy without entropy = -846.70024709 energy(sigma->0) = -846.60271464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5092414E-05 (-0.2139070E-06) number of electron 560.0000360 magnetization augmentation part 41.6600253 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.87992311 -Hartree energ DENC = -78166.16937620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71032220 PAW double counting = 82444.56897442 -82047.96089795 entropy T*S EENTRO = 0.14629982 eigenvalues EBANDS = -5189.44636989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55395350 eV energy without entropy = -846.70025332 energy(sigma->0) = -846.60272011 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.030622 0.041318 0.021699 3.58065 1.22216 7.20237 -0.060925 -0.052737 0.028552 2.96787 0.87284 14.27753 -0.038140 0.024857 0.061850 0.91763 3.88766 3.51309 -0.026318 -0.007120 0.094394 0.84938 3.73618 10.84339 -0.084780 0.286476 -0.524353 3.36384 3.62790 5.36278 0.018088 0.006475 0.073535 3.32435 3.42753 12.59821 -0.020651 -0.049180 -0.171556 1.19462 6.16473 8.95528 -0.033790 -0.130750 0.100370 3.63807 6.09720 7.19090 0.020478 0.016364 0.107598 3.09638 5.83524 14.40054 0.182628 0.059275 0.232718 1.04515 8.74535 3.44062 0.019916 -0.005612 0.100741 0.79931 8.55019 10.86674 0.253265 -0.075572 -0.047319 3.44327 8.50887 5.35962 -0.006305 -0.041152 0.104150 3.30792 8.19623 12.61999 -0.013108 0.040020 0.003456 6.02722 1.70194 9.06670 0.055010 -0.087700 -0.223301 8.41137 0.97806 7.22696 0.071478 0.003766 0.008719 7.91404 1.18973 14.44852 -0.000375 0.064466 0.023084 5.75312 3.60997 3.48643 0.012417 0.016687 0.094421 5.78579 4.15253 10.80634 -0.191918 0.864001 -0.303030 8.19149 3.40094 5.38287 0.024946 0.005980 0.093228 8.10381 3.44798 12.56184 -0.016811 -0.001095 0.016668 6.09912 6.62892 9.02959 -0.059711 -0.059586 0.116192 8.47371 5.90592 7.15372 -0.004298 0.032833 0.082668 7.93250 6.40379 15.30135 0.110962 0.028077 -0.013693 5.82431 8.48726 3.46446 -0.002304 0.015672 0.093955 5.68854 9.02657 10.85883 0.382228 -0.649394 0.547403 8.28989 8.29991 5.31138 0.007218 -0.006807 0.134117 8.13214 8.34499 12.77468 -0.000394 -0.030005 0.005739 9.39814 3.78942 15.24021 -0.064129 0.012081 -0.013680 5.30577 2.12236 15.31049 -0.016831 -0.030688 -0.036083 6.09115 4.71646 16.90589 -0.453270 0.169005 0.118473 0.63546 0.18203 2.42785 -0.012718 -0.007209 -0.033366 0.73207 0.31376 10.27931 -0.122242 0.003407 -0.076472 2.87554 2.37976 6.29488 -0.005747 0.043496 -0.023633 2.99586 1.84564 12.95557 -0.000672 -0.016603 0.051531 1.44258 2.65182 2.52740 0.007407 0.005037 -0.044654 1.45982 2.72874 9.72879 -0.030442 -0.074094 -0.029933 4.01271 4.80434 6.28263 0.007885 -0.109496 -0.060054 3.45049 4.31396 13.96379 -0.012824 0.047141 0.020215 4.47080 3.04400 4.31939 0.059481 -0.023281 -0.054399 4.30768 3.68722 11.26732 -0.536949 -0.643444 1.466480 2.10813 4.27747 4.56105 -0.071437 0.018742 -0.058349 1.86730 3.95560 12.05960 -0.027353 0.007733 -0.016664 2.54297 0.71836 8.35384 0.042591 -0.001809 -0.027451 1.47041 0.73588 14.91964 0.052032 0.010485 -0.025345 0.07447 1.44374 7.88135 -0.022051 0.025363 -0.040545 8.72841 2.25811 15.40810 -0.023492 0.004853 0.002056 0.43282 5.10407 2.57692 0.003781 -0.001249 -0.021796 0.62879 5.16990 10.11027 -0.209575 0.089629 -0.293932 2.94232 7.26556 6.29074 -0.022730 0.083770 -0.068728 3.65104 6.70905 13.13186 -0.038153 -0.036330 -0.033628 1.55355 7.46494 2.50534 0.001135 -0.013987 -0.036281 1.34154 7.61766 9.66182 -0.033841 0.078794 0.046331 4.04763 9.70253 6.29233 0.017735 -0.064448 -0.045942 3.62326 9.19049 13.87008 0.001818 0.051228 -0.008113 4.58206 7.92083 4.35471 0.065434 0.006639 -0.046116 4.22387 8.51366 11.33720 0.427682 0.264155 -0.511946 2.21342 9.14452 4.50882 -0.070933 0.019945 -0.058831 1.76136 8.45617 12.17863 -0.030664 0.003267 -0.005233 2.63791 5.65983 8.40368 0.022574 0.019656 -0.052966 0.21787 6.29261 7.66720 0.003585 0.041822 -0.050542 9.09398 5.31803 15.86357 -0.074581 -0.057877 0.014995 5.37499 9.65934 2.45523 0.032484 -0.019869 -0.030774 5.54627 0.81586 10.35004 0.083243 -0.055901 0.245640 7.90330 1.93310 6.01566 -0.023785 0.065550 -0.032706 7.61190 1.95111 13.02180 -0.016184 0.012019 0.015884 6.27660 2.34148 2.54339 -0.002906 -0.009680 -0.037907 6.35765 3.19769 9.61702 0.058413 -0.045864 0.193057 8.50401 4.36893 6.64983 -0.003814 -0.109275 -0.088512 8.90948 4.19350 13.73659 -0.011756 0.004055 -0.017273 9.43985 3.24281 4.36181 0.097609 -0.018049 -0.078407 9.16057 3.21527 11.41894 1.174942 -0.275635 -1.794207 6.91752 3.98328 4.56456 -0.074005 0.020825 -0.056379 6.81804 4.26131 12.05968 -0.001465 0.001505 0.007615 7.33201 0.98390 8.43668 -0.102037 0.031018 0.064021 6.50463 0.94845 15.26891 0.036800 0.057593 0.048754 4.89063 1.84584 7.92346 0.038471 0.015936 0.050305 3.85117 1.43867 15.54133 -0.127222 -0.052963 -0.015703 5.33828 4.79881 2.48351 0.016448 0.009831 -0.051089 5.66636 5.67604 10.26968 -0.175472 0.026139 -0.311661 7.98832 6.81285 5.89714 -0.019512 0.073464 -0.067471 8.02692 7.00472 13.75173 -0.057507 0.059886 -0.054657 6.31671 7.20436 2.52549 0.008245 -0.000905 -0.032632 6.25662 8.12866 9.63391 -0.012098 0.113908 -0.053925 8.60621 9.23844 6.60336 0.004792 -0.079301 -0.065659 8.62668 9.53755 13.90314 -0.053203 -0.007626 0.027153 9.53717 8.16664 4.29089 0.096009 -0.004113 -0.076010 9.06503 8.10797 11.39279 -0.850090 0.195522 1.865772 7.01990 8.89665 4.49628 -0.083559 0.052768 -0.079484 6.69694 8.85630 12.17118 -0.006363 -0.004832 0.015864 7.50172 6.09504 8.43550 0.000691 -0.016930 -0.026992 6.54029 5.58048 15.56552 0.046658 -0.051619 0.049831 5.00684 6.67406 7.83667 -0.031537 0.014894 -0.081379 3.89131 6.03320 15.81873 -0.047085 -0.399416 -0.796393 5.47084 3.28306 16.41282 0.042219 0.048927 0.044598 5.30575 2.70146 13.76839 -0.005468 0.068594 -0.077133 8.10373 7.62230 16.38403 0.037098 0.086374 0.064903 1.17812 3.55601 15.74013 0.043326 0.022130 0.003342 1.55148 6.34074 14.56609 -0.089926 0.003075 -0.006134 7.37480 4.22986 17.80766 0.426291 -0.135160 0.169723 5.12049 5.57497 17.94965 0.361928 -0.291069 0.653322 0.94317 1.12583 2.52410 -0.000823 -0.005975 0.006314 1.88421 2.93589 1.71068 0.006941 -0.012261 0.021014 0.87289 5.99837 2.57787 -0.000534 -0.008639 0.011802 1.98471 7.71363 1.67129 0.001191 -0.009573 0.035560 5.71013 0.85173 2.54231 0.001184 -0.015147 -0.011436 6.65283 2.60701 1.68821 0.002024 -0.006584 0.026635 5.71277 5.72099 2.54868 0.005613 -0.007060 0.009226 6.70632 7.45709 1.67235 0.007940 -0.011848 0.032108 5.98127 2.27086 13.19730 -0.017993 0.000447 0.031952 0.79194 0.17920 14.48681 0.014788 0.009400 0.000171 7.50612 8.38328 16.29326 0.000584 0.020010 0.024194 1.42162 2.60577 15.75845 -0.001201 0.009198 -0.003989 1.03718 6.01846 15.33373 -0.030093 0.031484 -0.016850 8.07932 4.88140 17.95214 0.069563 0.014673 0.019661 5.37230 5.43226 18.89729 -0.129352 0.061766 -0.884059 3.62632 6.67449 16.48032 -0.141193 0.289015 0.302992 ----------------------------------------------------------------------------------- total drift: -0.024904 -0.018370 0.021083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5539535032 eV energy without entropy= -846.7002533188 energy(sigma->0) = -846.60272011 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.112 4 0.627 0.982 0.504 2.113 5 0.623 0.993 0.527 2.143 6 0.619 0.975 0.509 2.103 7 0.607 0.927 0.470 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.986 0.501 2.117 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 0.628 1.001 0.529 2.158 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.473 2.042 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 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 0.618 0.935 0.459 2.012 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.082 27 0.617 0.981 0.519 2.116 28 0.598 0.888 0.429 1.915 29 0.622 0.949 0.467 2.037 30 0.625 0.974 0.495 2.094 31 0.621 0.949 0.469 2.038 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.973 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.995 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.235 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.237 3.002 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 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 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.990 0.006 4.236 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 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.948 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 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 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.950 0.007 4.198 77 1.231 3.006 0.005 4.241 78 1.242 2.974 0.007 4.223 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 2.964 0.004 4.196 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 2.948 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.237 2.958 0.006 4.201 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.965 0.006 4.212 93 1.230 3.008 0.005 4.243 94 1.241 2.976 0.010 4.227 95 1.229 3.000 0.005 4.233 96 1.247 2.978 0.011 4.235 97 1.243 2.956 0.011 4.210 98 1.247 2.956 0.011 4.213 99 1.245 2.960 0.010 4.215 100 1.245 2.960 0.011 4.215 101 1.248 2.931 0.011 4.190 102 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 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.160 116 0.149 0.005 0.000 0.155 117 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 108.14 239.27 16.10 363.51 total amount of memory used by VASP MPI-rank0 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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): 1071.351 User time (sec): 861.227 System time (sec): 210.124 Elapsed time (sec): 1071.721 Maximum memory used (kb): 948352. Average memory used (kb): N/A Minor page faults: 320276 Major page faults: 0 Voluntary context switches: 25784