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 03:14:21 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- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 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 0.723- 95 1.63 100 1.65 101 1.65 92 1.65 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 0.895 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 0.871 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 0.202 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 0.980 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 0.520- 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 0.620 0.673- 117 0.95 10 1.63 95 0.563 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 1.65 102 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 0.147 0.270 0.673- 98 0.98 114 0.104 0.619 0.654- 99 0.98 115 0.832 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 0.95 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303448060 0.089919810 0.609422920 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340629710 0.350916380 0.537246070 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.314815910 0.598691450 0.613274870 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338569620 0.842367720 0.538511220 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811071900 0.123675720 0.617321580 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831628120 0.354367890 0.536222570 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814792860 0.659374350 0.653789780 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834038170 0.857065410 0.545427300 0.964150320 0.390231900 0.650580830 0.542743570 0.219526120 0.653657580 0.627053980 0.483387180 0.722539100 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306012490 0.188973010 0.552774130 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352182680 0.442551270 0.595288310 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191378540 0.406024530 0.514562960 0.260968990 0.073721060 0.356579720 0.150005870 0.075079060 0.636816490 0.007642540 0.148162020 0.336411780 0.895489920 0.233176440 0.658058960 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.369955710 0.687952560 0.558841830 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372083710 0.943980120 0.592004200 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.179939240 0.870631450 0.520010750 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933068680 0.546772080 0.677320750 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780078250 0.201544800 0.556395550 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914116120 0.431266440 0.586313250 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699648380 0.437642040 0.514741580 0.752439570 0.100971920 0.360115750 0.666455450 0.100120690 0.652429360 0.501895550 0.189427200 0.338209490 0.392897590 0.149863950 0.663393790 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822004150 0.720068420 0.587353480 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.882985140 0.979557160 0.594087100 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686959120 0.909114200 0.519504380 0.769855280 0.625497020 0.360065400 0.672784540 0.574372130 0.666052100 0.513820880 0.684917630 0.334504850 0.399674810 0.619649130 0.672649120 0.562612240 0.337389770 0.700997230 0.542549290 0.278651040 0.587698120 0.834652370 0.784867980 0.699823480 0.121124930 0.366984230 0.671646560 0.156250650 0.650326440 0.620898240 0.760326040 0.435426180 0.761320060 0.523859060 0.568183980 0.766099280 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 0.612536050 0.234227410 0.563739690 0.080303890 0.018092630 0.618293270 0.772385980 0.862389770 0.696723360 0.146562490 0.269669130 0.672772360 0.104399930 0.619233990 0.654244680 0.831701360 0.503760110 0.766864440 0.552727490 0.557867450 0.805652510 0.370742900 0.678875590 0.702805440 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 0.30344806 0.08991981 0.60942292 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34062971 0.35091638 0.53724607 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31481591 0.59869145 0.61327487 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33856962 0.84236772 0.53851122 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81107190 0.12367572 0.61732158 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83162812 0.35436789 0.53622257 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81479286 0.65937435 0.65378978 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83403817 0.85706541 0.54542730 0.96415032 0.39023190 0.65058083 0.54274357 0.21952612 0.65365758 0.62705398 0.48338718 0.72253910 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30601249 0.18897301 0.55277413 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35218268 0.44255127 0.59528831 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19137854 0.40602453 0.51456296 0.26096899 0.07372106 0.35657972 0.15000587 0.07507906 0.63681649 0.00764254 0.14816202 0.33641178 0.89548992 0.23317644 0.65805896 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.36995571 0.68795256 0.55884183 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37208371 0.94398012 0.59200420 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.17993924 0.87063145 0.52001075 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93306868 0.54677208 0.67732075 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78007825 0.20154480 0.55639555 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91411612 0.43126644 0.58631325 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69964838 0.43764204 0.51474158 0.75243957 0.10097192 0.36011575 0.66645545 0.10012069 0.65242936 0.50189555 0.18942720 0.33820949 0.39289759 0.14986395 0.66339379 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82200415 0.72006842 0.58735348 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88298514 0.97955716 0.59408710 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68695912 0.90911420 0.51950438 0.76985528 0.62549702 0.36006540 0.67278454 0.57437213 0.66605210 0.51382088 0.68491763 0.33450485 0.39967481 0.61964913 0.67264912 0.56261224 0.33738977 0.70099723 0.54254929 0.27865104 0.58769812 0.83465237 0.78486798 0.69982348 0.12112493 0.36698423 0.67164656 0.15625065 0.65032644 0.62089824 0.76032604 0.43542618 0.76132006 0.52385906 0.56818398 0.76609928 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 0.61253605 0.23422741 0.56373969 0.08030389 0.01809263 0.61829327 0.77238598 0.86238977 0.69672336 0.14656249 0.26966913 0.67277236 0.10439993 0.61923399 0.65424468 0.83170136 0.50376011 0.76686444 0.55272749 0.55786745 0.80565251 0.37074290 0.67887559 0.70280544 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95689500 0.87620740 14.27736515 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31920490 3.41944150 12.58642901 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.06766697 5.83384107 14.36760741 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.29913072 8.20830062 12.61606854 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90334414 1.20513579 14.46241243 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10365052 3.45307412 12.56245078 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93960236 6.42515467 15.31677775 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12713482 8.35151962 12.77809625 9.39498925 3.80254451 15.24159950 5.28866702 2.13913276 15.31368061 6.11021464 4.71027937 16.92741482 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98188363 1.84141348 12.95021543 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43178073 4.31236119 13.94622403 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86485373 3.95643295 12.05501637 2.54296535 0.71836160 8.35383557 1.46170520 0.73159439 14.91913295 0.07447136 1.44373813 7.88134753 8.72594034 2.27214585 15.41679474 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.60496682 6.70362989 13.09236756 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62570274 9.19844436 13.86928496 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75338554 8.48371145 12.18264545 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09211980 5.32792211 15.86805379 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60133209 1.96391703 13.03505690 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90743999 4.20239820 13.73595920 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81759770 4.26452408 12.05920102 7.33201195 0.98390270 8.43667655 6.49415517 0.97560804 15.28490627 4.89063085 1.84583925 7.92346370 3.82851984 1.46032229 15.54177743 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.00987148 7.01657711 13.76032938 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60408976 9.54511843 13.91808247 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69394949 8.85869968 12.17078237 7.50171620 6.09504312 8.43549697 6.55582785 5.59686583 15.60405546 5.00683508 6.67405656 7.83667258 3.89455924 6.03805941 15.75860834 5.48227370 3.28763388 16.42273879 5.28677390 2.71526490 13.76840349 8.13311978 7.64800475 16.39524055 1.18028008 3.57601177 15.73512068 1.52255633 6.33698894 14.54620528 7.40886024 4.24293203 17.83596274 5.10465032 5.53656652 17.94792878 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 5.96874728 2.28238684 13.20711306 0.78250680 0.17630038 14.48517688 7.52637615 8.40340188 16.32261193 1.42815180 2.62774230 15.76149556 1.01730633 6.03401415 15.32743500 8.10436420 4.90879972 17.96585470 5.38595354 5.43603895 18.87456920 3.61263746 6.61518099 16.46510095 -------------------------------------------------------------------------------------------------------- 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) : 0.4224000E+04 (-0.2387688E+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 = 46137.98594187 -Hartree energ DENC = -76243.20266339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93072141 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00907594 eigenvalues EBANDS = -1943.78306412 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.99992813 eV energy without entropy = 4223.99085219 energy(sigma->0) = 4223.99690282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654376E+04 (-0.4555907E+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 = 46137.98594187 -Hartree energ DENC = -76243.20266339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93072141 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02004449 eigenvalues EBANDS = -6598.16995728 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.37599648 eV energy without entropy = -430.39604098 energy(sigma->0) = -430.38267798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126536E+03 (-0.5104932E+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 = 46137.98594187 -Hartree energ DENC = -76243.20266339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93072141 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19009082 eigenvalues EBANDS = -7110.99360510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.02959797 eV energy without entropy = -943.21968880 energy(sigma->0) = -943.09296158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222370E+02 (-0.1217873E+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 = 46137.98594187 -Hartree energ DENC = -76243.20266339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93072141 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19384930 eigenvalues EBANDS = -7123.22106083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25329523 eV energy without entropy = -955.44714452 energy(sigma->0) = -955.31791166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4028547E+00 (-0.4023314E+00) number of electron 560.0000391 magnetization augmentation part 51.8825871 magnetization Broyden mixing: rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01 rms(prec ) = 0.84376E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -76243.20266339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93072141 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19368033 eigenvalues EBANDS = -7123.62374654 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.65614991 eV energy without entropy = -955.84983024 energy(sigma->0) = -955.72071002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080262E+03 (-0.4717068E+02) number of electron 560.0000330 magnetization augmentation part 42.2410923 magnetization Broyden mixing: rms(total) = 0.37621E+01 rms(broyden)= 0.37598E+01 rms(prec ) = 0.37955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -77566.34057963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79610934 PAW double counting = 45906.05728594 -45509.42614707 entropy T*S EENTRO = 0.06480108 eigenvalues EBANDS = -5752.48457174 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.62998923 eV energy without entropy = -847.69479031 energy(sigma->0) = -847.65158959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5454291E+00 (-0.1465591E+01) number of electron 560.0000328 magnetization augmentation part 41.5598016 magnetization Broyden mixing: rms(total) = 0.14740E+01 rms(broyden)= 0.14738E+01 rms(prec ) = 0.15043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 1.2825 1.2825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -77785.78280555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94284137 PAW double counting = 65536.19648777 -65139.24486718 entropy T*S EENTRO = 0.10738178 eigenvalues EBANDS = -5544.00671118 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08456012 eV energy without entropy = -847.19194191 energy(sigma->0) = -847.12035405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3474097E+00 (-0.1630841E+00) number of electron 560.0000330 magnetization augmentation part 41.7747784 magnetization Broyden mixing: rms(total) = 0.60830E+00 rms(broyden)= 0.60822E+00 rms(prec ) = 0.62690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 1.0705 1.0705 2.3658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -77900.81711898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97118131 PAW double counting = 75792.68740493 -75395.77102012 entropy T*S EENTRO = 0.05248692 eigenvalues EBANDS = -5432.56319734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73715041 eV energy without entropy = -846.78963734 energy(sigma->0) = -846.75464605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.9502272E-01 (-0.6797320E-01) number of electron 560.0000330 magnetization augmentation part 41.7044162 magnetization Broyden mixing: rms(total) = 0.13624E+00 rms(broyden)= 0.13607E+00 rms(prec ) = 0.15068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 2.4631 1.1357 1.1357 0.8873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78021.24008881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.25736920 PAW double counting = 83035.69517312 -82639.33720787 entropy T*S EENTRO = 0.07690227 eigenvalues EBANDS = -5316.79738847 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64212769 eV energy without entropy = -846.71902996 energy(sigma->0) = -846.66776178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.1418292E-01 (-0.1638004E-01) number of electron 560.0000331 magnetization augmentation part 41.6710964 magnetization Broyden mixing: rms(total) = 0.14238E+00 rms(broyden)= 0.14184E+00 rms(prec ) = 0.16593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2299 2.4786 1.2835 1.0471 0.8965 0.4436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78049.38912831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.15814118 PAW double counting = 83194.00905008 -82797.65424565 entropy T*S EENTRO = 0.11563272 eigenvalues EBANDS = -5289.57050765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62794477 eV energy without entropy = -846.74357750 energy(sigma->0) = -846.66648901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3705 total energy-change (2. order) : 0.2586837E-01 (-0.1048379E-01) number of electron 560.0000329 magnetization augmentation part 41.6662803 magnetization Broyden mixing: rms(total) = 0.10558E+00 rms(broyden)= 0.10487E+00 rms(prec ) = 0.11738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 2.5302 1.2527 1.0825 0.9150 0.9150 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78057.57194662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28057815 PAW double counting = 83087.91023148 -82691.52395871 entropy T*S EENTRO = 0.13385949 eigenvalues EBANDS = -5281.53395307 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60207640 eV energy without entropy = -846.73593590 energy(sigma->0) = -846.64669623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3750 total energy-change (2. order) : 0.3298164E-02 (-0.9718089E-02) number of electron 560.0000330 magnetization augmentation part 41.6726220 magnetization Broyden mixing: rms(total) = 0.70129E-01 rms(broyden)= 0.69789E-01 rms(prec ) = 0.89865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 2.5454 1.8177 1.0142 1.0142 1.0032 0.4844 0.3151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78068.74864733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41150461 PAW double counting = 83036.77785852 -82640.35007628 entropy T*S EENTRO = 0.13520609 eigenvalues EBANDS = -5270.52773670 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59877824 eV energy without entropy = -846.73398432 energy(sigma->0) = -846.64384693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.1300237E-02 (-0.1438759E-01) number of electron 560.0000329 magnetization augmentation part 41.6736088 magnetization Broyden mixing: rms(total) = 0.10690E+00 rms(broyden)= 0.10618E+00 rms(prec ) = 0.13242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 2.5669 1.4896 1.0858 1.0858 1.0661 0.4575 0.3701 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78081.30039543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55877441 PAW double counting = 82740.39742739 -82343.90691321 entropy T*S EENTRO = 0.14170758 eigenvalues EBANDS = -5258.19119161 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59747800 eV energy without entropy = -846.73918558 energy(sigma->0) = -846.64471386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3750 total energy-change (2. order) : 0.1460938E-01 (-0.8255501E-02) number of electron 560.0000329 magnetization augmentation part 41.6709725 magnetization Broyden mixing: rms(total) = 0.31782E-01 rms(broyden)= 0.30732E-01 rms(prec ) = 0.44290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 2.4832 2.3145 1.0250 1.0250 1.0273 1.0273 0.3939 0.3939 0.2294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78085.23411785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58738814 PAW double counting = 82795.36503081 -82398.87855613 entropy T*S EENTRO = 0.14212673 eigenvalues EBANDS = -5254.26785319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58286863 eV energy without entropy = -846.72499536 energy(sigma->0) = -846.63024420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.6011782E-03 (-0.2589820E-02) number of electron 560.0000329 magnetization augmentation part 41.6694964 magnetization Broyden mixing: rms(total) = 0.47571E-01 rms(broyden)= 0.47337E-01 rms(prec ) = 0.64357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 2.5370 2.5370 1.0052 1.0052 1.0503 1.0503 0.6792 0.5421 0.3678 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78101.79957436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70864456 PAW double counting = 82532.92766918 -82136.38770944 entropy T*S EENTRO = 0.14692498 eigenvalues EBANDS = -5237.88253759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58346980 eV energy without entropy = -846.73039478 energy(sigma->0) = -846.63244480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.2336303E-02 (-0.9536568E-03) number of electron 560.0000329 magnetization augmentation part 41.6663110 magnetization Broyden mixing: rms(total) = 0.33262E-01 rms(broyden)= 0.33182E-01 rms(prec ) = 0.43710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 2.5765 2.5765 1.1525 1.1525 1.0675 1.0675 0.8054 0.4848 0.4848 0.3810 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78112.06809432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76645018 PAW double counting = 82465.20493507 -82068.64328296 entropy T*S EENTRO = 0.14698296 eigenvalues EBANDS = -5227.69123729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58113350 eV energy without entropy = -846.72811646 energy(sigma->0) = -846.63012782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3415447E-04 (-0.4183442E-03) number of electron 560.0000329 magnetization augmentation part 41.6685145 magnetization Broyden mixing: rms(total) = 0.19452E-01 rms(broyden)= 0.19327E-01 rms(prec ) = 0.25021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0681 2.6713 2.4693 1.2421 1.2421 1.0904 1.0904 0.8775 0.5442 0.5442 0.4579 0.3715 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78118.98682866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77979077 PAW double counting = 82461.20036162 -82064.62676264 entropy T*S EENTRO = 0.14708208 eigenvalues EBANDS = -5220.79792369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58116766 eV energy without entropy = -846.72824974 energy(sigma->0) = -846.63019502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.1410483E-02 (-0.1910977E-03) number of electron 560.0000329 magnetization augmentation part 41.6691805 magnetization Broyden mixing: rms(total) = 0.11558E-01 rms(broyden)= 0.11444E-01 rms(prec ) = 0.16357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1034 2.9682 2.5444 1.3360 1.3360 1.1361 1.1361 0.7972 0.7972 0.7583 0.5121 0.4318 0.3745 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78125.04218157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79312304 PAW double counting = 82478.91897624 -82082.34102678 entropy T*S EENTRO = 0.14829876 eigenvalues EBANDS = -5214.76288069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58257814 eV energy without entropy = -846.73087690 energy(sigma->0) = -846.63201106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2874174E-02 (-0.2097696E-03) number of electron 560.0000329 magnetization augmentation part 41.6687774 magnetization Broyden mixing: rms(total) = 0.85036E-02 rms(broyden)= 0.84485E-02 rms(prec ) = 0.12469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 3.5542 2.5715 1.5748 1.3472 1.3472 1.0654 0.9268 0.9268 0.6522 0.6522 0.4521 0.4521 0.3708 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78133.76806168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82778591 PAW double counting = 82469.61386033 -82073.02921361 entropy T*S EENTRO = 0.15009444 eigenvalues EBANDS = -5206.08303057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58545231 eV energy without entropy = -846.73554675 energy(sigma->0) = -846.63548379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3282160E-02 (-0.1239153E-03) number of electron 560.0000329 magnetization augmentation part 41.6679067 magnetization Broyden mixing: rms(total) = 0.74452E-02 rms(broyden)= 0.74351E-02 rms(prec ) = 0.94493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 3.8684 2.6016 2.1270 1.1006 1.1006 1.1064 1.1064 1.0676 0.7235 0.7235 0.5173 0.5173 0.4178 0.3743 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78140.76709411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84712442 PAW double counting = 82487.14339656 -82090.55852342 entropy T*S EENTRO = 0.15021155 eigenvalues EBANDS = -5199.10696233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58873447 eV energy without entropy = -846.73894602 energy(sigma->0) = -846.63880499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1805534E-02 (-0.5684840E-04) number of electron 560.0000329 magnetization augmentation part 41.6681346 magnetization Broyden mixing: rms(total) = 0.51241E-02 rms(broyden)= 0.50745E-02 rms(prec ) = 0.65917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 4.1967 2.6029 2.2447 1.2505 1.2505 1.0991 1.0991 1.0345 0.7511 0.7511 0.7538 0.5459 0.5459 0.4291 0.3733 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78143.78524352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84885181 PAW double counting = 82507.35396055 -82110.77177660 entropy T*S EENTRO = 0.14986282 eigenvalues EBANDS = -5196.08930792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59054001 eV energy without entropy = -846.74040282 energy(sigma->0) = -846.64049428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1516606E-02 (-0.2618613E-04) number of electron 560.0000329 magnetization augmentation part 41.6676686 magnetization Broyden mixing: rms(total) = 0.45345E-02 rms(broyden)= 0.45290E-02 rms(prec ) = 0.56758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 5.5507 2.6570 2.3360 1.4541 1.4541 0.9724 0.9724 1.0830 0.9391 0.9391 0.7160 0.7160 0.5326 0.5326 0.3733 0.4289 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78146.18234548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85554410 PAW double counting = 82516.32059703 -82119.74205584 entropy T*S EENTRO = 0.15009067 eigenvalues EBANDS = -5193.69699997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59205661 eV energy without entropy = -846.74214729 energy(sigma->0) = -846.64208684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) :-0.1082718E-02 (-0.1054083E-04) number of electron 560.0000329 magnetization augmentation part 41.6675911 magnetization Broyden mixing: rms(total) = 0.21988E-02 rms(broyden)= 0.21819E-02 rms(prec ) = 0.26237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 6.4090 2.7162 2.5323 1.7052 1.2320 1.2320 1.0116 1.0116 1.0006 0.8767 0.8767 0.7582 0.7582 0.5380 0.5380 0.3733 0.4287 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78148.12753933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85687585 PAW double counting = 82519.37402365 -82122.79628640 entropy T*S EENTRO = 0.15011576 eigenvalues EBANDS = -5191.75344172 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59313933 eV energy without entropy = -846.74325509 energy(sigma->0) = -846.64317791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2787 total energy-change (2. order) :-0.5054755E-03 (-0.7679529E-05) number of electron 560.0000329 magnetization augmentation part 41.6675150 magnetization Broyden mixing: rms(total) = 0.11816E-02 rms(broyden)= 0.11740E-02 rms(prec ) = 0.14338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 6.9063 2.8339 2.4802 2.0783 1.2922 1.2922 1.0753 1.0753 0.9642 0.9642 0.7249 0.7249 0.8351 0.8351 0.5393 0.5393 0.2159 0.3733 0.4289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78148.60172012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85529427 PAW double counting = 82522.43215345 -82125.85532111 entropy T*S EENTRO = 0.14981965 eigenvalues EBANDS = -5191.27698381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59364480 eV energy without entropy = -846.74346445 energy(sigma->0) = -846.64358469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2391 total energy-change (2. order) :-0.2734817E-03 (-0.3142008E-05) number of electron 560.0000329 magnetization augmentation part 41.6676149 magnetization Broyden mixing: rms(total) = 0.11346E-02 rms(broyden)= 0.11318E-02 rms(prec ) = 0.12617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 7.0788 3.0573 2.5139 1.7878 1.7878 1.0964 1.0964 1.0957 1.0957 0.9906 0.9906 0.7361 0.7361 0.7615 0.7615 0.2159 0.5359 0.5359 0.3733 0.4288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78148.83291532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85422915 PAW double counting = 82521.11418534 -82124.53691922 entropy T*S EENTRO = 0.14976031 eigenvalues EBANDS = -5191.04537141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59391829 eV energy without entropy = -846.74367859 energy(sigma->0) = -846.64383839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.9313724E-04 (-0.9658503E-06) number of electron 560.0000329 magnetization augmentation part 41.6675477 magnetization Broyden mixing: rms(total) = 0.90619E-03 rms(broyden)= 0.90458E-03 rms(prec ) = 0.11576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 7.1937 3.1230 2.5313 1.8975 1.8975 1.2374 1.2374 1.1050 1.1050 0.9235 0.9235 0.7546 0.7546 0.8526 0.8526 0.7651 0.2159 0.5378 0.5378 0.3733 0.4288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78148.90788935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85467912 PAW double counting = 82521.78534055 -82125.20841652 entropy T*S EENTRO = 0.14973302 eigenvalues EBANDS = -5190.97057110 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59401142 eV energy without entropy = -846.74374444 energy(sigma->0) = -846.64392243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4266073E-04 (-0.6610333E-06) number of electron 560.0000329 magnetization augmentation part 41.6675717 magnetization Broyden mixing: rms(total) = 0.39380E-03 rms(broyden)= 0.39115E-03 rms(prec ) = 0.52835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 7.8396 3.6472 2.5089 2.5089 1.7748 1.2151 1.2151 1.2511 1.2511 0.9511 0.9511 0.7490 0.7490 0.9083 0.9083 0.8718 0.8718 0.2159 0.5374 0.5374 0.3733 0.4288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78148.95708215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85504280 PAW double counting = 82521.58428936 -82125.00728484 entropy T*S EENTRO = 0.14975935 eigenvalues EBANDS = -5190.92189147 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59405408 eV energy without entropy = -846.74381343 energy(sigma->0) = -846.64397387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.5156534E-04 (-0.4671825E-06) number of electron 560.0000329 magnetization augmentation part 41.6675196 magnetization Broyden mixing: rms(total) = 0.32357E-03 rms(broyden)= 0.31937E-03 rms(prec ) = 0.38589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 7.9548 3.8592 2.6528 2.5083 1.6382 1.6382 1.2356 1.2356 1.0824 1.0824 0.9609 0.9609 0.7510 0.7510 0.8641 0.8641 0.7707 0.7707 0.2159 0.5372 0.5372 0.3733 0.4288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78148.98853735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85536680 PAW double counting = 82520.23687287 -82123.65973692 entropy T*S EENTRO = 0.14971220 eigenvalues EBANDS = -5190.89089612 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59410565 eV energy without entropy = -846.74381785 energy(sigma->0) = -846.64400972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.5988513E-05 (-0.2078477E-06) number of electron 560.0000329 magnetization augmentation part 41.6675196 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46137.98594187 -Hartree energ DENC = -78148.98455578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85527621 PAW double counting = 82520.20100113 -82123.62375918 entropy T*S EENTRO = 0.14967395 eigenvalues EBANDS = -5190.89486083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59411164 eV energy without entropy = -846.74378559 energy(sigma->0) = 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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 57535.13916 57665.86730-69063.20959 33.40626 287.31209 -224.47325 Hartree 67665.09253 67399.58324-56915.61552 38.50553 278.85299 -107.23982 E(xc) -2611.29309 -2609.23944 -2610.98120 0.90396 -0.07432 -0.51367 Local ************************118087.08099 -46.99103 -567.14736 291.02466 n-local -802.02754 -794.42214 -778.42842 -8.68812 -1.23068 -2.09301 augment 337.12790 330.78125 328.80384 -0.50231 0.22996 2.72935 Kinetic 10562.77333 10460.84111 10427.47737 -10.39476 2.44131 41.22309 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3656245 -24.7708162 -41.2753485 6.2395340 0.3839862 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-.941E+02 -.837E+02 0.469E+02 0.490E-12 0.668E-12 0.517E-11 0.941E+02 0.837E+02 -.468E+02 0.314E-02 -.795E-02 -.142E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.043380 0.010035 0.038531 3.58065 1.22216 7.20237 -0.058034 -0.052856 0.028910 2.95690 0.87621 14.27737 -0.025066 0.011079 0.039218 0.91763 3.88766 3.51309 -0.025084 -0.008561 0.094383 0.84938 3.73618 10.84339 -0.197236 0.284714 -0.641328 3.36384 3.62790 5.36278 0.018293 0.007051 0.075779 3.31920 3.41944 12.58643 -0.011573 -0.036974 -0.049742 1.19462 6.16473 8.95528 -0.035689 -0.154436 0.100356 3.63807 6.09720 7.19090 0.026837 0.018822 0.108390 3.06767 5.83384 14.36761 0.164028 0.031140 0.276821 1.04515 8.74535 3.44062 0.021706 -0.006568 0.100643 0.79931 8.55019 10.86674 0.170864 0.017537 -0.076820 3.44327 8.50887 5.35962 -0.006113 -0.041208 0.107305 3.29913 8.20830 12.61607 0.001078 0.049110 -0.003320 6.02722 1.70194 9.06670 0.053372 -0.094572 -0.217489 8.41137 0.97806 7.22696 0.067159 0.005155 0.012456 7.90334 1.20514 14.46241 0.023144 0.005977 -0.002708 5.75312 3.60997 3.48643 0.012429 0.015555 0.093851 5.78579 4.15253 10.80634 -0.191185 0.881358 -0.319949 8.19149 3.40094 5.38287 0.024430 0.005395 0.094380 8.10365 3.45307 12.56245 -0.000936 -0.000874 0.028461 6.09912 6.62892 9.02959 -0.064191 -0.057968 0.125300 8.47371 5.90592 7.15372 -0.010370 0.032612 0.086218 7.93960 6.42515 15.31678 0.022068 0.026793 0.002872 5.82431 8.48726 3.46446 -0.002968 0.014492 0.093816 5.68854 9.02657 10.85883 0.336045 -0.640696 0.519823 8.28989 8.29991 5.31138 0.006488 -0.007978 0.134441 8.12713 8.35152 12.77810 0.030100 0.011550 0.010619 9.39499 3.80254 15.24160 0.011802 -0.017781 -0.019870 5.28867 2.13913 15.31368 -0.017478 -0.040794 -0.007957 6.11021 4.71028 16.92741 -0.136015 0.061841 0.030169 0.63546 0.18203 2.42785 -0.013786 -0.007553 -0.033966 0.73207 0.31376 10.27931 -0.134473 0.038509 -0.141305 2.87554 2.37976 6.29488 -0.006384 0.044152 -0.024540 2.98188 1.84141 12.95022 0.018278 -0.008966 0.013236 1.44258 2.65182 2.52740 0.006920 0.005403 -0.044150 1.45982 2.72874 9.72879 -0.027585 -0.071991 -0.039713 4.01271 4.80434 6.28263 0.006884 -0.110695 -0.061083 3.43178 4.31236 13.94622 0.007845 0.029688 0.039990 4.47080 3.04400 4.31939 0.059777 -0.023019 -0.055259 4.30768 3.68722 11.26732 -0.506147 -0.667762 1.361926 2.10813 4.27747 4.56105 -0.072167 0.018972 -0.059201 1.86485 3.95643 12.05502 -0.007026 0.000710 -0.006457 2.54297 0.71836 8.35384 0.044139 0.000430 -0.029858 1.46171 0.73159 14.91913 0.010084 -0.006888 -0.030017 0.07447 1.44374 7.88135 -0.020629 0.030621 -0.047498 8.72594 2.27215 15.41679 -0.016630 0.010227 -0.000340 0.43282 5.10407 2.57692 0.003011 -0.001089 -0.021901 0.62879 5.16990 10.11027 -0.217393 0.101192 -0.312121 2.94232 7.26556 6.29074 -0.023905 0.084250 -0.069710 3.60497 6.70363 13.09237 0.021127 -0.018925 -0.012899 1.55355 7.46494 2.50534 0.000596 -0.013776 -0.035828 1.34154 7.61766 9.66182 -0.020247 0.086429 0.088277 4.04763 9.70253 6.29233 0.017169 -0.064685 -0.047137 3.62570 9.19844 13.86928 0.002518 -0.030689 -0.017158 4.58206 7.92083 4.35471 0.066057 0.006868 -0.047287 4.22387 8.51366 11.33720 0.422567 0.304523 -0.530653 2.21342 9.14452 4.50882 -0.071923 0.020166 -0.059827 1.75339 8.48371 12.18265 0.018330 -0.008303 0.006931 2.63791 5.65983 8.40368 0.018663 0.020748 -0.052481 0.21787 6.29261 7.66720 0.007795 0.046111 -0.048920 9.09212 5.32792 15.86805 0.010822 -0.014193 0.006289 5.37499 9.65934 2.45523 0.032252 -0.019992 -0.030814 5.54627 0.81586 10.35004 0.083812 -0.041027 0.233039 7.90330 1.93310 6.01566 -0.023566 0.066085 -0.033820 7.60133 1.96392 13.03506 -0.004252 0.009380 -0.016312 6.27660 2.34148 2.54339 -0.003169 -0.009343 -0.037412 6.35765 3.19769 9.61702 0.058672 -0.044722 0.197782 8.50401 4.36893 6.64983 -0.002788 -0.108984 -0.089060 8.90744 4.20240 13.73596 0.005578 0.003434 0.008071 9.43985 3.24281 4.36181 0.097390 -0.017699 -0.078950 9.16057 3.21527 11.41894 1.103754 -0.295138 -1.731292 6.91752 3.98328 4.56456 -0.073952 0.021160 -0.056407 6.81760 4.26452 12.05920 -0.014384 0.008246 -0.004611 7.33201 0.98390 8.43668 -0.099319 0.031628 0.060728 6.49416 0.97561 15.28491 0.022607 -0.021939 -0.006856 4.89063 1.84584 7.92346 0.036671 0.017084 0.048224 3.82852 1.46032 15.54178 -0.013959 -0.025423 -0.014230 5.33828 4.79881 2.48351 0.016409 0.010134 -0.050623 5.66636 5.67604 10.26968 -0.181508 0.022210 -0.318689 7.98832 6.81285 5.89714 -0.018848 0.074577 -0.068742 8.00987 7.01658 13.76033 0.000789 0.012195 0.004113 6.31671 7.20436 2.52549 0.008164 -0.000643 -0.032266 6.25662 8.12866 9.63391 -0.012216 0.112314 -0.054213 8.60621 9.23844 6.60336 0.005806 -0.079153 -0.065269 8.60409 9.54512 13.91808 -0.001806 0.001844 -0.022195 9.53717 8.16664 4.29089 0.095555 -0.003903 -0.076269 9.06503 8.10797 11.39279 -0.947009 0.206802 1.984283 7.01990 8.89665 4.49628 -0.083015 0.053156 -0.079464 6.69395 8.85870 12.17078 0.002246 0.006220 0.008602 7.50172 6.09504 8.43550 0.005070 -0.017931 -0.031216 6.55583 5.59687 15.60406 0.010444 -0.026353 -0.021454 5.00684 6.67406 7.83667 -0.034627 0.014078 -0.085146 3.89456 6.03806 15.75861 0.062315 -0.384215 -0.693866 5.48227 3.28763 16.42274 0.053769 0.017380 0.025508 5.28677 2.71526 13.76840 0.006272 0.021963 -0.032061 8.13312 7.64800 16.39524 0.022453 -0.015615 0.001189 1.18028 3.57601 15.73512 -0.019952 -0.004809 -0.002191 1.52256 6.33699 14.54621 -0.039527 0.016976 -0.007787 7.40886 4.24293 17.83596 0.101273 -0.041713 0.040924 5.10465 5.53657 17.94793 0.117108 -0.064305 0.080117 0.94317 1.12583 2.52410 -0.000674 -0.004651 0.006131 1.88421 2.93589 1.71068 0.007033 -0.012242 0.020173 0.87289 5.99837 2.57787 -0.000310 -0.007761 0.011545 1.98471 7.71363 1.67129 0.001262 -0.009617 0.034945 5.71013 0.85173 2.54231 0.001240 -0.014137 -0.011647 6.65283 2.60701 1.68821 0.002021 -0.006526 0.025818 5.71277 5.72099 2.54868 0.005487 -0.006687 0.008964 6.70632 7.45709 1.67235 0.007959 -0.011913 0.031576 5.96875 2.28239 13.20711 0.016001 0.015180 -0.001614 0.78251 0.17630 14.48518 0.022584 0.021269 0.006790 7.52638 8.40340 16.32261 0.000178 0.024866 0.006237 1.42815 2.62774 15.76150 0.003950 0.011187 -0.001422 1.01731 6.03401 15.32744 -0.018441 0.002847 -0.013046 8.10436 4.90880 17.96585 0.036575 -0.028044 -0.010305 5.38595 5.43604 18.87457 -0.021407 -0.003519 -0.081530 3.61264 6.61518 16.46510 -0.206781 0.396379 0.465119 ----------------------------------------------------------------------------------- total drift: -0.015429 -0.027998 0.032327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5941116385 eV energy without entropy= -846.7437855925 energy(sigma->0) = -846.64400296 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.500 2.112 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 0.475 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.991 0.506 2.128 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.124 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.530 2.161 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 1.034 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 0.934 0.458 2.009 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 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 0.952 0.471 2.045 32 1.239 2.973 0.009 4.220 33 1.232 3.000 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 2.969 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 2.972 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 2.992 0.007 4.238 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 3.008 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 2.998 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 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.963 0.004 4.195 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.947 0.005 4.185 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 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.240 2.982 0.010 4.232 95 1.229 3.002 0.005 4.235 96 1.247 2.977 0.011 4.235 97 1.243 2.955 0.011 4.209 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 2.945 0.011 4.204 102 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 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.159 116 0.154 0.006 0.000 0.160 117 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 108.15 239.31 16.11 363.56 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): 1058.054 User time (sec): 850.028 System time (sec): 208.026 Elapsed time (sec): 1058.595 Maximum memory used (kb): 945548. Average memory used (kb): N/A Minor page faults: 325740 Major page faults: 0 Voluntary context switches: 24402