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 2025.07.02 02:53:20 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 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.315 0.599 0.613- 39 1.62 94 1.63 51 1.63 99 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 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.58 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 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.220 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.627 0.483 0.722- 95 1.63 100 1.65 92 1.65 101 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 0.306 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 0.352 0.443 0.595- 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 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.233 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 0.370 0.688 0.559- 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 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.870 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 0.933 0.547 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.780 0.201 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 0.431 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 1.58 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.438 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.150 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 0.822 0.720 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 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.673 0.574 0.666- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.400 0.619 0.673- 117 0.96 10 1.63 95 0.562 0.337 0.701- 30 1.61 31 1.63 96 0.543 0.279 0.588- 110 0.98 30 1.65 97 0.835 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.367 0.672- 113 0.98 29 1.62 99 0.156 0.650 0.621- 114 0.98 10 1.63 100 0.760 0.435 0.761- 115 0.97 31 1.65 101 0.524 0.568 0.766- 116 0.97 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 0.613 0.234 0.564- 96 0.98 111 0.080 0.018 0.618- 45 0.98 112 0.772 0.862 0.697- 97 0.97 113 0.146 0.270 0.673- 98 0.98 114 0.105 0.619 0.654- 99 0.98 115 0.831 0.504 0.767- 100 0.97 116 0.553 0.558 0.806- 101 0.97 117 0.371 0.679 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 0.303431870 0.089928550 0.609428520 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340662080 0.350977920 0.537230700 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.314933380 0.598742780 0.613300230 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338574130 0.842303060 0.538529890 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811139930 0.123596440 0.617292460 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831614670 0.354293960 0.536221490 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814727740 0.659224420 0.653774860 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834023940 0.857064960 0.545413540 0.964186310 0.390147670 0.650587560 0.542775880 0.219563610 0.653690920 0.626934070 0.483330750 0.722457960 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306025970 0.189020120 0.552786190 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352263170 0.442596770 0.595298030 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191361690 0.406039210 0.514566770 0.260968990 0.073721060 0.356579720 0.150034870 0.075091630 0.636821530 0.007642540 0.148162020 0.336411780 0.895525620 0.233074180 0.658043910 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.370126790 0.688017900 0.558927670 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372093260 0.943961600 0.591971630 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.179989960 0.870438050 0.520019600 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933009550 0.546706960 0.677325930 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780127060 0.201497900 0.556371130 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914147030 0.431205640 0.586320010 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699641580 0.437633860 0.514737960 0.752439570 0.100971920 0.360115750 0.666493240 0.100076160 0.652440120 0.501895550 0.189427200 0.338209490 0.393023570 0.149777010 0.663408510 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822004010 0.719993610 0.587332560 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.882972750 0.979469840 0.594087690 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686937520 0.909077540 0.519499150 0.769855280 0.625497020 0.360065400 0.672689210 0.574256210 0.666005170 0.513820880 0.684917630 0.334504850 0.399631630 0.619424900 0.672647410 0.562498450 0.337462800 0.700979020 0.542619180 0.278629750 0.587671770 0.834562160 0.784794230 0.699814850 0.121101910 0.366892900 0.671643270 0.156359380 0.650319850 0.620941470 0.760122470 0.435408280 0.761268940 0.523832150 0.568363540 0.766074140 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 0.612582190 0.234079890 0.563715710 0.080386890 0.018114620 0.618303230 0.772204190 0.862290220 0.696650720 0.146476920 0.269590200 0.672762800 0.104542530 0.619162890 0.654284590 0.831471980 0.503734780 0.766862470 0.552659380 0.557879660 0.805646630 0.370813210 0.679128670 0.702854570 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 0.30343187 0.08992855 0.60942852 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34066208 0.35097792 0.53723070 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31493338 0.59874278 0.61330023 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33857413 0.84230306 0.53852989 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81113993 0.12359644 0.61729246 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83161467 0.35429396 0.53622149 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81472774 0.65922442 0.65377486 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83402394 0.85706496 0.54541354 0.96418631 0.39014767 0.65058756 0.54277588 0.21956361 0.65369092 0.62693407 0.48333075 0.72245796 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30602597 0.18902012 0.55278619 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35226317 0.44259677 0.59529803 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19136169 0.40603921 0.51456677 0.26096899 0.07372106 0.35657972 0.15003487 0.07509163 0.63682153 0.00764254 0.14816202 0.33641178 0.89552562 0.23307418 0.65804391 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37012679 0.68801790 0.55892767 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37209326 0.94396160 0.59197163 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.17998996 0.87043805 0.52001960 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93300955 0.54670696 0.67732593 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78012706 0.20149790 0.55637113 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91414703 0.43120564 0.58632001 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69964158 0.43763386 0.51473796 0.75243957 0.10097192 0.36011575 0.66649324 0.10007616 0.65244012 0.50189555 0.18942720 0.33820949 0.39302357 0.14977701 0.66340851 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82200401 0.71999361 0.58733256 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88297275 0.97946984 0.59408769 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68693752 0.90907754 0.51949915 0.76985528 0.62549702 0.36006540 0.67268921 0.57425621 0.66600517 0.51382088 0.68491763 0.33450485 0.39963163 0.61942490 0.67264741 0.56249845 0.33746280 0.70097902 0.54261918 0.27862975 0.58767177 0.83456216 0.78479423 0.69981485 0.12110191 0.36689290 0.67164327 0.15635938 0.65031985 0.62094147 0.76012247 0.43540828 0.76126894 0.52383215 0.56836354 0.76607414 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 0.61258219 0.23407989 0.56371571 0.08038689 0.01811462 0.61830323 0.77220419 0.86229022 0.69665072 0.14647692 0.26959020 0.67276280 0.10454253 0.61916289 0.65428459 0.83147198 0.50373478 0.76686247 0.55265938 0.55787966 0.80564663 0.37081321 0.67912867 0.70285457 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95673724 0.87629257 14.27749635 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31952032 3.42004117 12.58606893 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.06881163 5.83434125 14.36820153 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.29917467 8.20767055 12.61650593 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90400704 1.20436326 14.46173022 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10351946 3.45235372 12.56242548 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93896781 6.42369370 15.31642821 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12699616 8.35151523 12.77777388 9.39533994 3.80172374 15.24175717 5.28898186 2.13949808 15.31446169 6.10904620 4.70972949 16.92551390 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98201498 1.84187254 12.95049797 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43256505 4.31280456 13.94645175 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86468954 3.95657599 12.05510563 2.54296535 0.71836160 8.35383557 1.46198778 0.73171687 14.91925102 0.07447136 1.44373813 7.88134753 8.72628821 2.27114939 15.41644215 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.60663388 6.70426658 13.09437860 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62579580 9.19826390 13.86852192 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75387977 8.48182690 12.18285278 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09154362 5.32728756 15.86817514 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60180771 1.96346002 13.03448479 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90774119 4.20180574 13.73611757 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81753144 4.26444437 12.05911621 7.33201195 0.98390270 8.43667655 6.49452341 0.97517413 15.28515835 4.89063085 1.84583925 7.92346370 3.82974743 1.45947511 15.54212228 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.00987011 7.01584813 13.75983927 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60396903 9.54426755 13.91809629 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69373901 8.85834245 12.17065985 7.50171620 6.09504312 8.43549697 6.55489892 5.59573627 15.60295600 5.00683508 6.67405656 7.83667258 3.89413848 6.03587444 15.75856827 5.48116490 3.28834551 16.42231217 5.28745493 2.71505745 13.76778617 8.13224075 7.64728611 16.39503837 1.18005576 3.57512182 15.73504360 1.52361583 6.33692472 14.54721806 7.40687659 4.24275761 17.83476512 5.10438810 5.53831621 17.94733981 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 5.96919689 2.28094935 13.20655126 0.78331558 0.17651465 14.48541022 7.52460473 8.40243184 16.32091014 1.42731798 2.62697318 15.76127159 1.01869587 6.03332133 15.32837000 8.10212904 4.90855289 17.96580855 5.38528985 5.43615793 18.87443144 3.61332258 6.61764708 16.46625195 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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 1346 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 : 2901 total energy-change (2. order) : 0.4223997E+04 (-0.2387683E+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 = 46140.86045926 -Hartree energ DENC = -76246.15404554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92873389 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00893639 eigenvalues EBANDS = -1943.70747799 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.99652241 eV energy without entropy = 4223.98758602 energy(sigma->0) = 4223.99354362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654370E+04 (-0.4555881E+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 = 46140.86045926 -Hartree energ DENC = -76246.15404554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92873389 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02021421 eigenvalues EBANDS = -6598.08890800 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.37362977 eV energy without entropy = -430.39384398 energy(sigma->0) = -430.38036784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126545E+03 (-0.5104928E+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 = 46140.86045926 -Hartree energ DENC = -76246.15404554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92873389 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19015806 eigenvalues EBANDS = -7110.91330984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.02808777 eV energy without entropy = -943.21824582 energy(sigma->0) = -943.09147379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222406E+02 (-0.1217908E+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 = 46140.86045926 -Hartree energ DENC = -76246.15404554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92873389 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19397069 eigenvalues EBANDS = -7123.14117788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25214318 eV energy without entropy = -955.44611386 energy(sigma->0) = -955.31680007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4028673E+00 (-0.4023445E+00) number of electron 560.0000396 magnetization augmentation part 51.8818175 magnetization Broyden mixing: rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01 rms(prec ) = 0.84378E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -76246.15404554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92873389 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19379599 eigenvalues EBANDS = -7123.54387052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.65501052 eV energy without entropy = -955.84880650 energy(sigma->0) = -955.71960918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080233E+03 (-0.4716928E+02) number of electron 560.0000334 magnetization augmentation part 42.2404721 magnetization Broyden mixing: rms(total) = 0.37621E+01 rms(broyden)= 0.37597E+01 rms(prec ) = 0.37955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -77569.29372059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79188765 PAW double counting = 45907.43600966 -45510.80455936 entropy T*S EENTRO = 0.06460654 eigenvalues EBANDS = -5752.40357310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63171894 eV energy without entropy = -847.69632548 energy(sigma->0) = -847.65325445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5457585E+00 (-0.1466258E+01) number of electron 560.0000332 magnetization augmentation part 41.5581828 magnetization Broyden mixing: rms(total) = 0.14743E+01 rms(broyden)= 0.14741E+01 rms(prec ) = 0.15046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 1.2826 1.2826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -77788.71721303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93856845 PAW double counting = 65538.87445440 -65141.92241840 entropy T*S EENTRO = 0.10711696 eigenvalues EBANDS = -5543.94409910 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08596046 eV energy without entropy = -847.19307742 energy(sigma->0) = -847.12166611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3481184E+00 (-0.1637324E+00) number of electron 560.0000334 magnetization augmentation part 41.7750500 magnetization Broyden mixing: rms(total) = 0.60793E+00 rms(broyden)= 0.60785E+00 rms(prec ) = 0.62652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 1.0706 1.0706 2.3668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -77903.61251379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96232517 PAW double counting = 75799.63743827 -75402.71639874 entropy T*S EENTRO = 0.05230520 eigenvalues EBANDS = -5432.63862839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73784203 eV energy without entropy = -846.79014723 energy(sigma->0) = -846.75527710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.9407880E-01 (-0.6781721E-01) number of electron 560.0000335 magnetization augmentation part 41.7037240 magnetization Broyden mixing: rms(total) = 0.13744E+00 rms(broyden)= 0.13725E+00 rms(prec ) = 0.15191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.4621 1.1347 1.1347 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78024.24379518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.25803440 PAW double counting = 83049.56801522 -82653.21096825 entropy T*S EENTRO = 0.07632963 eigenvalues EBANDS = -5316.66900932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64376323 eV energy without entropy = -846.72009287 energy(sigma->0) = -846.66920644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.1225618E-01 (-0.1682986E-01) number of electron 560.0000335 magnetization augmentation part 41.6704843 magnetization Broyden mixing: rms(total) = 0.14335E+00 rms(broyden)= 0.14278E+00 rms(prec ) = 0.16636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 2.4794 1.2841 1.0472 0.8954 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78052.03107056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14811415 PAW double counting = 83200.64025191 -82804.28591211 entropy T*S EENTRO = 0.11254276 eigenvalues EBANDS = -5289.79306345 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63150706 eV energy without entropy = -846.74404981 energy(sigma->0) = -846.66902131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) : 0.2868957E-01 (-0.9726719E-02) number of electron 560.0000333 magnetization augmentation part 41.6654440 magnetization Broyden mixing: rms(total) = 0.10201E+00 rms(broyden)= 0.10131E+00 rms(prec ) = 0.11327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 2.5302 1.2595 1.0807 0.9232 0.9232 0.3038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78060.59556750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27916942 PAW double counting = 83094.89181977 -82698.50521878 entropy T*S EENTRO = 0.13316524 eigenvalues EBANDS = -5281.38381589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60281749 eV energy without entropy = -846.73598273 energy(sigma->0) = -846.64720590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) : 0.3738338E-02 (-0.8899977E-02) number of electron 560.0000334 magnetization augmentation part 41.6720705 magnetization Broyden mixing: rms(total) = 0.67478E-01 rms(broyden)= 0.67183E-01 rms(prec ) = 0.86422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 2.5472 1.8279 1.0173 1.0173 1.0050 0.5045 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78071.89324561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41013994 PAW double counting = 83031.73580926 -82635.30525937 entropy T*S EENTRO = 0.13492339 eigenvalues EBANDS = -5270.25907702 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59907915 eV energy without entropy = -846.73400255 energy(sigma->0) = -846.64405362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3705 total energy-change (2. order) :-0.4521836E-03 (-0.1401776E-01) number of electron 560.0000333 magnetization augmentation part 41.6730794 magnetization Broyden mixing: rms(total) = 0.10819E+00 rms(broyden)= 0.10748E+00 rms(prec ) = 0.13446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0463 2.5673 1.4838 1.0936 1.0936 1.0683 0.4689 0.3747 0.2197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78084.88967476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56038528 PAW double counting = 82732.25121464 -82335.75701138 entropy T*S EENTRO = 0.14133008 eigenvalues EBANDS = -5257.48340545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59953134 eV energy without entropy = -846.74086141 energy(sigma->0) = -846.64664136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.1550520E-01 (-0.8849418E-02) number of electron 560.0000333 magnetization augmentation part 41.6705898 magnetization Broyden mixing: rms(total) = 0.31395E-01 rms(broyden)= 0.30291E-01 rms(prec ) = 0.43793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 2.4821 2.3183 1.0335 1.0335 1.0288 1.0288 0.4027 0.4027 0.2309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78088.37798153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58415831 PAW double counting = 82796.35600618 -82399.86801818 entropy T*S EENTRO = 0.14166272 eigenvalues EBANDS = -5253.99748389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58402613 eV energy without entropy = -846.72568885 energy(sigma->0) = -846.63124704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.8020101E-03 (-0.2543581E-02) number of electron 560.0000333 magnetization augmentation part 41.6688581 magnetization Broyden mixing: rms(total) = 0.47433E-01 rms(broyden)= 0.47203E-01 rms(prec ) = 0.64178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 2.5331 2.5331 1.0099 1.0099 1.0490 1.0490 0.6162 0.6162 0.3682 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78104.98270631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70592752 PAW double counting = 82536.29101748 -82139.75044884 entropy T*S EENTRO = 0.14660849 eigenvalues EBANDS = -5237.57285673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58482814 eV energy without entropy = -846.73143663 energy(sigma->0) = -846.63369764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.2221052E-02 (-0.9460527E-03) number of electron 560.0000333 magnetization augmentation part 41.6657676 magnetization Broyden mixing: rms(total) = 0.33976E-01 rms(broyden)= 0.33902E-01 rms(prec ) = 0.44686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 2.5790 2.5790 1.1628 1.1628 1.0682 1.0682 0.8096 0.4931 0.4931 0.3786 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78114.88146977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76065332 PAW double counting = 82471.14744198 -82074.58566797 entropy T*S EENTRO = 0.14674758 eigenvalues EBANDS = -5227.74794248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58260709 eV energy without entropy = -846.72935467 energy(sigma->0) = -846.63152295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.4682383E-04 (-0.4190436E-03) number of electron 560.0000333 magnetization augmentation part 41.6680007 magnetization Broyden mixing: rms(total) = 0.19420E-01 rms(broyden)= 0.19291E-01 rms(prec ) = 0.24981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0731 2.6733 2.4798 1.2547 1.2547 1.0863 1.0863 0.8631 0.5550 0.5550 0.4818 0.3709 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78121.97383680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77507830 PAW double counting = 82466.38659947 -82069.81226226 entropy T*S EENTRO = 0.14687865 eigenvalues EBANDS = -5220.68264787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58256027 eV energy without entropy = -846.72943891 energy(sigma->0) = -846.63151982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.1419347E-02 (-0.1946657E-03) number of electron 560.0000333 magnetization augmentation part 41.6685570 magnetization Broyden mixing: rms(total) = 0.10957E-01 rms(broyden)= 0.10844E-01 rms(prec ) = 0.15676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 2.9578 2.5394 1.3323 1.3323 1.1432 1.1432 0.7702 0.7702 0.7804 0.5480 0.4385 0.3735 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78128.02530322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78906222 PAW double counting = 82483.28510128 -82086.70654006 entropy T*S EENTRO = 0.14812966 eigenvalues EBANDS = -5214.65205975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58397961 eV energy without entropy = -846.73210928 energy(sigma->0) = -846.63335617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2846599E-02 (-0.1847345E-03) number of electron 560.0000333 magnetization augmentation part 41.6682202 magnetization Broyden mixing: rms(total) = 0.76936E-02 rms(broyden)= 0.76517E-02 rms(prec ) = 0.11422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 3.5669 2.5721 1.5939 1.3510 1.3510 1.0599 0.9327 0.9327 0.6468 0.6468 0.4650 0.4650 0.3708 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78136.58550784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82200752 PAW double counting = 82477.46472921 -82080.87980311 entropy T*S EENTRO = 0.14978273 eigenvalues EBANDS = -5206.13566498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58682621 eV energy without entropy = -846.73660895 energy(sigma->0) = -846.63675379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3359632E-02 (-0.1184700E-03) number of electron 560.0000333 magnetization augmentation part 41.6673666 magnetization Broyden mixing: rms(total) = 0.72707E-02 rms(broyden)= 0.72601E-02 rms(prec ) = 0.92781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1754 3.8991 2.6052 2.1325 1.1190 1.1190 1.0934 1.0934 1.0586 0.7239 0.7239 0.5251 0.5251 0.3733 0.4240 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78143.74012769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84226010 PAW double counting = 82493.44238394 -82096.85696610 entropy T*S EENTRO = 0.15009292 eigenvalues EBANDS = -5199.00545928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59018585 eV energy without entropy = -846.74027877 energy(sigma->0) = -846.64021682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1783870E-02 (-0.5648851E-04) number of electron 560.0000333 magnetization augmentation part 41.6675153 magnetization Broyden mixing: rms(total) = 0.51675E-02 rms(broyden)= 0.51214E-02 rms(prec ) = 0.66101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 4.1676 2.5963 2.2628 1.2543 1.2543 1.0890 1.0890 1.0426 0.7406 0.7406 0.7313 0.5554 0.5554 0.3726 0.4352 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78146.68784728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84386935 PAW double counting = 82513.46910705 -82116.88642351 entropy T*S EENTRO = 0.14971576 eigenvalues EBANDS = -5196.05802134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59196972 eV energy without entropy = -846.74168548 energy(sigma->0) = -846.64187497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1418841E-02 (-0.2620437E-04) number of electron 560.0000333 magnetization augmentation part 41.6671454 magnetization Broyden mixing: rms(total) = 0.48550E-02 rms(broyden)= 0.48479E-02 rms(prec ) = 0.61084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 5.4773 2.6648 2.3380 1.4435 1.4435 0.9641 0.9641 1.0690 0.9436 0.9436 0.7167 0.7167 0.5454 0.5454 0.3725 0.4353 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78148.91120052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84979040 PAW double counting = 82522.69234876 -82126.11301873 entropy T*S EENTRO = 0.14993728 eigenvalues EBANDS = -5193.83887601 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59338856 eV energy without entropy = -846.74332584 energy(sigma->0) = -846.64336765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.1125160E-02 (-0.1202955E-04) number of electron 560.0000333 magnetization augmentation part 41.6670096 magnetization Broyden mixing: rms(total) = 0.21910E-02 rms(broyden)= 0.21686E-02 rms(prec ) = 0.26222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 6.3796 2.7143 2.5348 1.7631 1.2044 1.2044 1.0026 1.0026 0.9556 0.8760 0.8760 0.7547 0.7547 0.5531 0.5531 0.3725 0.4351 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78150.91299181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85169354 PAW double counting = 82525.72664357 -82129.14839894 entropy T*S EENTRO = 0.15000750 eigenvalues EBANDS = -5191.83909783 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59451372 eV energy without entropy = -846.74452122 energy(sigma->0) = -846.64451622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.4991613E-03 (-0.7665365E-05) number of electron 560.0000333 magnetization augmentation part 41.6669463 magnetization Broyden mixing: rms(total) = 0.10637E-02 rms(broyden)= 0.10554E-02 rms(prec ) = 0.12974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 6.8953 2.8420 2.4938 2.0533 1.3220 1.3220 1.0501 1.0501 0.9513 0.9513 0.7243 0.7243 0.8156 0.8156 0.5530 0.5530 0.2161 0.3726 0.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78151.41747107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85043977 PAW double counting = 82528.61951029 -82132.04214433 entropy T*S EENTRO = 0.14972780 eigenvalues EBANDS = -5191.33270559 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59501288 eV energy without entropy = -846.74474067 energy(sigma->0) = -846.64492214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.2771087E-03 (-0.3216092E-05) number of electron 560.0000333 magnetization augmentation part 41.6670234 magnetization Broyden mixing: rms(total) = 0.11297E-02 rms(broyden)= 0.11269E-02 rms(prec ) = 0.12596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 7.0411 3.0544 2.5201 1.8123 1.8123 1.1026 1.1026 1.0905 1.0905 0.9923 0.9923 0.7345 0.7345 0.7385 0.7385 0.5486 0.5486 0.2161 0.3726 0.4351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78151.64200863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84919312 PAW double counting = 82527.38812634 -82130.81037464 entropy T*S EENTRO = 0.14964941 eigenvalues EBANDS = -5191.10750585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59528999 eV energy without entropy = -846.74493940 energy(sigma->0) = -846.64517312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1018488E-03 (-0.1151008E-05) number of electron 560.0000333 magnetization augmentation part 41.6669801 magnetization Broyden mixing: rms(total) = 0.99371E-03 rms(broyden)= 0.99121E-03 rms(prec ) = 0.12913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 7.1725 3.1129 2.5270 1.8754 1.8754 1.2495 1.2495 1.1150 1.1150 0.7550 0.7550 0.9115 0.9115 0.8477 0.8477 0.7521 0.5513 0.5513 0.2161 0.3726 0.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78151.72762860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84952948 PAW double counting = 82527.89419739 -82131.31669314 entropy T*S EENTRO = 0.14963614 eigenvalues EBANDS = -5191.02206337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59539184 eV energy without entropy = -846.74502798 energy(sigma->0) = -846.64527055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4110441E-04 (-0.7188222E-06) number of electron 560.0000333 magnetization augmentation part 41.6670016 magnetization Broyden mixing: rms(total) = 0.39012E-03 rms(broyden)= 0.38613E-03 rms(prec ) = 0.51184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 7.8461 3.6285 2.5425 2.5425 1.8771 1.1983 1.1983 1.1996 1.1996 0.9911 0.9911 0.9177 0.9177 0.7518 0.7518 0.8175 0.8175 0.2161 0.5508 0.5508 0.3726 0.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78151.77786906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84992287 PAW double counting = 82527.52702080 -82130.94943918 entropy T*S EENTRO = 0.14966076 eigenvalues EBANDS = -5190.97235938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59543294 eV energy without entropy = -846.74509370 energy(sigma->0) = -846.64531986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.5273400E-04 (-0.4444102E-06) number of electron 560.0000333 magnetization augmentation part 41.6669599 magnetization Broyden mixing: rms(total) = 0.27567E-03 rms(broyden)= 0.27207E-03 rms(prec ) = 0.32241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 7.9604 3.8791 2.6645 2.5022 1.5763 1.5763 1.2352 1.2352 1.1004 1.1004 0.9563 0.9563 0.7537 0.7537 0.8680 0.8680 0.7601 0.7601 0.2161 0.5507 0.5507 0.3726 0.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78151.80543888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85015362 PAW double counting = 82526.19542113 -82129.61768355 entropy T*S EENTRO = 0.14960314 eigenvalues EBANDS = -5190.94517139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59548567 eV energy without entropy = -846.74508881 energy(sigma->0) = -846.64535339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.5668931E-05 (-0.2150164E-06) number of electron 560.0000333 magnetization augmentation part 41.6669599 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46140.86045926 -Hartree energ DENC = -78151.80169105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85007061 PAW double counting = 82526.25176448 -82129.67394791 entropy T*S EENTRO = 0.14956837 eigenvalues EBANDS = -5190.94888610 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59549134 eV energy without entropy = -846.74505972 energy(sigma->0) = -846.64534747 -------------------------------------------------------------------------------------------------------- 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 -90.0903 2 -90.1095 3 -90.1534 4 -89.9212 5 -89.9664 6 -90.1056 7 -90.2669 8 -90.0500 9 -90.0653 10 -89.6110 11 -89.9209 12 -90.2167 13 -90.1035 14 -90.0116 15 -90.2157 16 -90.0709 17 -90.9583 18 -89.9251 19 -90.1851 20 -90.0745 21 -90.2500 22 -90.0109 23 -89.9986 24 -90.5355 25 -89.9260 26 -90.3301 27 -90.0864 28 -91.0825 29 -90.6523 30 -90.4022 31 -90.1248 32 -75.4754 33 -76.0730 34 -75.9852 35 -76.0181 36 -76.4699 37 -75.9473 38 -75.9802 39 -75.6569 40 -75.9873 41 -76.1305 42 -76.0084 43 -75.7390 44 -75.9702 45 -76.2376 46 -75.9459 47 -76.4817 48 -75.4585 49 -75.9383 50 -75.9404 51 -75.8469 52 -76.4566 53 -76.0722 54 -75.9969 55 -76.1149 56 -75.9948 57 -76.0828 58 -76.0046 59 -76.1589 60 -75.9414 61 -75.9123 62 -76.3413 63 -75.4643 64 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57537.92244 57669.49980-69066.75082 33.51119 286.95064 -223.08430 Hartree 67667.80646 67402.41538-56918.36174 38.36318 278.93144 -106.61844 E(xc) -2611.29159 -2609.23362 -2610.97708 0.90127 -0.07467 -0.51334 Local ************************118093.19383 -46.85464 -566.98993 289.19072 n-local -801.97719 -794.34955 -778.37583 -8.67015 -1.23209 -2.06835 augment 337.12819 330.76652 328.80582 -0.50441 0.23583 2.72120 Kinetic 10562.83829 10460.66846 10427.50938 -10.37195 2.50645 41.13971 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3219717 -24.7455006 -41.3592530 6.3744999 0.3276670 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-.939E+02 -.839E+02 0.470E+02 -.355E-12 -.341E-12 0.117E-11 0.939E+02 0.839E+02 -.469E+02 0.309E-02 -.699E-02 -.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.041956 0.012435 0.035903 3.58065 1.22216 7.20237 -0.057925 -0.052932 0.028263 2.95674 0.87629 14.27750 0.011366 0.008139 0.033549 0.91763 3.88766 3.51309 -0.025211 -0.008428 0.094155 0.84938 3.73618 10.84339 -0.199122 0.286021 -0.641404 3.36384 3.62790 5.36278 0.018334 0.007272 0.075313 3.31952 3.42004 12.58607 -0.021752 -0.041650 -0.025387 1.19462 6.16473 8.95528 -0.036297 -0.154568 0.099987 3.63807 6.09720 7.19090 0.026755 0.018867 0.108332 3.06881 5.83434 14.36820 0.133013 0.002841 0.253179 1.04515 8.74535 3.44062 0.021563 -0.006603 0.100503 0.79931 8.55019 10.86674 0.180471 0.010444 -0.069044 3.44327 8.50887 5.35962 -0.006135 -0.041308 0.106818 3.29917 8.20767 12.61651 0.020607 0.060196 -0.028345 6.02722 1.70194 9.06670 0.053392 -0.094708 -0.218143 8.41137 0.97806 7.22696 0.066850 0.004753 0.011388 7.90401 1.20436 14.46173 -0.002960 0.013955 0.016576 5.75312 3.60997 3.48643 0.012525 0.015685 0.093613 5.78579 4.15253 10.80634 -0.188638 0.882122 -0.322390 8.19149 3.40094 5.38287 0.024519 0.005831 0.094185 8.10352 3.45235 12.56243 0.003004 0.024516 0.028936 6.09912 6.62892 9.02959 -0.063861 -0.057377 0.124754 8.47371 5.90592 7.15372 -0.009967 0.032696 0.086103 7.93897 6.42369 15.31643 0.027693 0.052691 -0.000968 5.82431 8.48726 3.46446 -0.002828 0.014513 0.093629 5.68854 9.02657 10.85883 0.328269 -0.642940 0.516993 8.28989 8.29991 5.31138 0.006493 -0.008119 0.134213 8.12700 8.35152 12.77777 0.029017 -0.010298 0.020064 9.39534 3.80172 15.24176 -0.010957 -0.012795 -0.026815 5.28898 2.13950 15.31446 -0.005255 -0.066318 -0.065419 6.10905 4.70973 16.92551 -0.150426 0.119608 0.093141 0.63546 0.18203 2.42785 -0.013715 -0.007498 -0.033911 0.73207 0.31376 10.27931 -0.133308 0.035399 -0.135479 2.87554 2.37976 6.29488 -0.006341 0.043960 -0.024256 2.98201 1.84187 12.95050 0.017370 -0.007897 0.016546 1.44258 2.65182 2.52740 0.006958 0.005408 -0.044136 1.45982 2.72874 9.72879 -0.027283 -0.072783 -0.039367 4.01271 4.80434 6.28263 0.006909 -0.110692 -0.061022 3.43257 4.31280 13.94645 0.005918 0.018489 0.023345 4.47080 3.04400 4.31939 0.059668 -0.023026 -0.055079 4.30768 3.68722 11.26732 -0.502278 -0.664646 1.353234 2.10813 4.27747 4.56105 -0.072017 0.018909 -0.059053 1.86469 3.95658 12.05511 -0.000383 0.000673 -0.003673 2.54297 0.71836 8.35384 0.043558 0.000374 -0.029264 1.46199 0.73172 14.91925 0.015837 0.002418 -0.017476 0.07447 1.44374 7.88135 -0.020253 0.030303 -0.046371 8.72629 2.27115 15.41644 -0.012905 0.013166 -0.000029 0.43282 5.10407 2.57692 0.003125 -0.001110 -0.021819 0.62879 5.16990 10.11027 -0.217310 0.101244 -0.312560 2.94232 7.26556 6.29074 -0.023827 0.084266 -0.069639 3.60663 6.70427 13.09438 0.028132 -0.019863 -0.031913 1.55355 7.46494 2.50534 0.000634 -0.013689 -0.035820 1.34154 7.61766 9.66182 -0.021068 0.087708 0.087735 4.04763 9.70253 6.29233 0.017158 -0.064443 -0.046873 3.62580 9.19826 13.86852 -0.004676 -0.001383 0.005898 4.58206 7.92083 4.35471 0.065950 0.006933 -0.047133 4.22387 8.51366 11.33720 0.415924 0.299534 -0.523232 2.21342 9.14452 4.50882 -0.071776 0.020177 -0.059673 1.75388 8.48183 12.18285 -0.008977 -0.001791 -0.009500 2.63791 5.65983 8.40368 0.018919 0.020742 -0.052372 0.21787 6.29261 7.66720 0.007777 0.046141 -0.048948 9.09154 5.32729 15.86818 0.016305 -0.026249 0.005978 5.37499 9.65934 2.45523 0.032274 -0.019963 -0.030749 5.54627 0.81586 10.35004 0.084525 -0.040362 0.233213 7.90330 1.93310 6.01566 -0.023472 0.065907 -0.033502 7.60181 1.96346 13.03448 -0.006788 -0.007693 -0.010216 6.27660 2.34148 2.54339 -0.003161 -0.009336 -0.037367 6.35765 3.19769 9.61702 0.057979 -0.044971 0.197756 8.50401 4.36893 6.64983 -0.002870 -0.109150 -0.089144 8.90774 4.20181 13.73612 -0.001053 -0.002947 0.001157 9.43985 3.24281 4.36181 0.097394 -0.017733 -0.078878 9.16057 3.21527 11.41894 1.105088 -0.295682 -1.733709 6.91752 3.98328 4.56456 -0.073939 0.021083 -0.056346 6.81753 4.26444 12.05912 -0.005015 0.002570 0.000853 7.33201 0.98390 8.43668 -0.099335 0.031726 0.061038 6.49452 0.97517 15.28516 0.028116 -0.007571 -0.014060 4.89063 1.84584 7.92346 0.036749 0.017117 0.048459 3.82975 1.45948 15.54212 -0.036845 -0.032026 -0.023181 5.33828 4.79881 2.48351 0.016414 0.010088 -0.050555 5.66636 5.67604 10.26968 -0.182250 0.021662 -0.318267 7.98832 6.81285 5.89714 -0.018853 0.074638 -0.068726 8.00987 7.01585 13.75984 -0.000734 0.016974 0.005929 6.31671 7.20436 2.52549 0.008164 -0.000595 -0.032221 6.25662 8.12866 9.63391 -0.011513 0.112275 -0.055029 8.60621 9.23844 6.60336 0.005841 -0.078775 -0.065031 8.60397 9.54427 13.91810 0.004106 0.002567 -0.025088 9.53717 8.16664 4.29089 0.095599 -0.003827 -0.076265 9.06503 8.10797 11.39279 -0.944335 0.209440 1.981008 7.01990 8.89665 4.49628 -0.083018 0.053170 -0.079400 6.69374 8.85834 12.17066 0.006166 0.009067 0.011921 7.50172 6.09504 8.43550 0.004728 -0.017916 -0.030936 6.55490 5.59574 15.60296 0.017858 -0.014769 -0.039809 5.00684 6.67406 7.83667 -0.034613 0.014023 -0.085088 3.89414 6.03587 15.75857 0.033457 -0.264329 -0.508842 5.48116 3.28835 16.42231 0.040599 -0.005289 0.025754 5.28745 2.71506 13.76779 0.014119 0.009666 -0.012426 8.13224 7.64729 16.39504 0.004608 -0.011308 -0.010664 1.18006 3.57512 15.73504 -0.007437 0.005155 0.003732 1.52362 6.33692 14.54722 -0.045848 0.020209 -0.010534 7.40688 4.24276 17.83477 0.112163 -0.051013 0.044750 5.10439 5.53832 17.94734 0.137685 -0.082968 0.079317 0.94317 1.12583 2.52410 -0.000669 -0.004693 0.006082 1.88421 2.93589 1.71068 0.007040 -0.012218 0.020156 0.87289 5.99837 2.57787 -0.000319 -0.007797 0.011504 1.98471 7.71363 1.67129 0.001271 -0.009615 0.034921 5.71013 0.85173 2.54231 0.001251 -0.014159 -0.011691 6.65283 2.60701 1.68821 0.002028 -0.006502 0.025787 5.71277 5.72099 2.54868 0.005508 -0.006671 0.008915 6.70632 7.45709 1.67235 0.007961 -0.011906 0.031528 5.96920 2.28095 13.20655 0.003168 0.021525 0.009906 0.78332 0.17651 14.48541 0.007259 0.008890 -0.000776 7.52460 8.40243 16.32091 0.013618 0.009246 0.009163 1.42732 2.62697 15.76127 0.009599 -0.000961 0.000002 1.01870 6.03332 15.32837 -0.019116 0.003652 -0.013380 8.10213 4.90855 17.96581 0.037855 -0.025976 -0.009744 5.38529 5.43616 18.87443 -0.024869 -0.002304 -0.106061 3.61332 6.61765 16.46625 -0.148742 0.285061 0.329013 ----------------------------------------------------------------------------------- total drift: -0.017526 -0.030215 0.035721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5954913431 eV energy without entropy= -846.7450597171 energy(sigma->0) = -846.64534747 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.982 0.499 2.111 4 0.627 0.982 0.504 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.608 0.931 0.474 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.507 2.130 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.124 13 0.619 0.974 0.508 2.102 14 0.629 1.003 0.531 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 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 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.933 0.458 2.009 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.885 0.426 1.909 29 0.622 0.948 0.466 2.036 30 0.625 0.974 0.494 2.093 31 0.622 0.953 0.472 2.046 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.997 0.006 4.241 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 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 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 2.993 0.007 4.239 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.984 0.007 4.232 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 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.951 0.006 4.199 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 3.021 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 2.952 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.221 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 2.962 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 1.233 2.947 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.955 0.005 4.198 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.969 0.006 4.215 93 1.230 3.008 0.005 4.243 94 1.240 2.980 0.010 4.231 95 1.229 3.003 0.005 4.236 96 1.247 2.977 0.011 4.234 97 1.243 2.954 0.011 4.208 98 1.247 2.955 0.011 4.213 99 1.245 2.959 0.010 4.215 100 1.244 2.955 0.011 4.210 101 1.247 2.944 0.011 4.203 102 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 0.154 112 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 0.159 116 0.154 0.006 0.000 0.160 117 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.15 239.31 16.11 363.57 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1062.315 User time (sec): 848.288 System time (sec): 214.027 Elapsed time (sec): 1062.912 Maximum memory used (kb): 946712. Average memory used (kb): N/A Minor page faults: 336286 Major page faults: 0 Voluntary context switches: 25118