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 03:54:59 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 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 99 1.64 51 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.538- 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 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.627 0.484 0.723- 95 1.64 101 1.65 100 1.66 92 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 0.895 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 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 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 1.67 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 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.400 0.620 0.673- 117 0.96 10 1.63 95 0.563 0.337 0.701- 30 1.61 31 1.64 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 1.64 100 0.760 0.435 0.761- 115 0.97 31 1.66 101 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 0.96 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 0.303518150 0.089912510 0.609438590 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340607890 0.350858820 0.537250070 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.314955320 0.598668670 0.613395550 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338615450 0.842430840 0.538492490 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811038910 0.123693050 0.617333140 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831653600 0.354415340 0.536237870 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814857610 0.659463540 0.653776920 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834078560 0.857023480 0.545440840 0.964120110 0.390234670 0.650564670 0.542763160 0.219364140 0.653590640 0.626846530 0.483572700 0.722599960 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306053320 0.188959980 0.552782270 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352197780 0.442536610 0.595308900 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191394280 0.406015910 0.514564270 0.260968990 0.073721060 0.356579720 0.150038100 0.075087930 0.636808590 0.007642540 0.148162020 0.336411780 0.895468480 0.233204460 0.658058220 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.370018020 0.687918210 0.558825760 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372063410 0.943991330 0.592026900 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.179911780 0.870652290 0.519994130 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933083520 0.546745610 0.677315920 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780075490 0.201530660 0.556389870 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914097490 0.431264860 0.586305900 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699648260 0.437642230 0.514744630 0.752439570 0.100971920 0.360115750 0.666490450 0.100097530 0.652403930 0.501895550 0.189427200 0.338209490 0.392836160 0.149817720 0.663371660 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822040990 0.720092410 0.587357070 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883050140 0.979578170 0.594062360 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686989860 0.909131800 0.519513880 0.769855280 0.625497020 0.360065400 0.672811360 0.574394050 0.666012580 0.513820880 0.684917630 0.334504850 0.399706700 0.619519690 0.672530020 0.562660520 0.337366390 0.701009810 0.542577160 0.278634230 0.587704960 0.834618750 0.784832310 0.699811420 0.121136410 0.366986210 0.671656950 0.156218640 0.650360880 0.620894960 0.760461220 0.435345230 0.761345880 0.524007740 0.568119070 0.766161290 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 0.612536230 0.234287610 0.563749010 0.080288420 0.018090210 0.618289390 0.772438930 0.862386940 0.696732020 0.146598080 0.269650050 0.672775150 0.104364210 0.619230900 0.654232700 0.831771730 0.503717780 0.766850130 0.552679160 0.557875540 0.805605320 0.370620980 0.679113920 0.702910930 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 0.30351815 0.08991251 0.60943859 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34060789 0.35085882 0.53725007 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31495532 0.59866867 0.61339555 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33861545 0.84243084 0.53849249 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81103891 0.12369305 0.61733314 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83165360 0.35441534 0.53623787 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81485761 0.65946354 0.65377692 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83407856 0.85702348 0.54544084 0.96412011 0.39023467 0.65056467 0.54276316 0.21936414 0.65359064 0.62684653 0.48357270 0.72259996 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30605332 0.18895998 0.55278227 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35219778 0.44253661 0.59530890 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19139428 0.40601591 0.51456427 0.26096899 0.07372106 0.35657972 0.15003810 0.07508793 0.63680859 0.00764254 0.14816202 0.33641178 0.89546848 0.23320446 0.65805822 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37001802 0.68791821 0.55882576 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37206341 0.94399133 0.59202690 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.17991178 0.87065229 0.51999413 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93308352 0.54674561 0.67731592 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78007549 0.20153066 0.55638987 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91409749 0.43126486 0.58630590 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69964826 0.43764223 0.51474463 0.75243957 0.10097192 0.36011575 0.66649045 0.10009753 0.65240393 0.50189555 0.18942720 0.33820949 0.39283616 0.14981772 0.66337166 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82204099 0.72009241 0.58735707 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88305014 0.97957817 0.59406236 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68698986 0.90913180 0.51951388 0.76985528 0.62549702 0.36006540 0.67281136 0.57439405 0.66601258 0.51382088 0.68491763 0.33450485 0.39970670 0.61951969 0.67253002 0.56266052 0.33736639 0.70100981 0.54257716 0.27863423 0.58770496 0.83461875 0.78483231 0.69981142 0.12113641 0.36698621 0.67165695 0.15621864 0.65036088 0.62089496 0.76046122 0.43534523 0.76134588 0.52400774 0.56811907 0.76616129 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 0.61253623 0.23428761 0.56374901 0.08028842 0.01809021 0.61828939 0.77243893 0.86238694 0.69673202 0.14659808 0.26965005 0.67277515 0.10436421 0.61923090 0.65423270 0.83177173 0.50371778 0.76685013 0.55267916 0.55787554 0.80560532 0.37062098 0.67911392 0.70291093 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95757798 0.87613627 14.27773227 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31899227 3.41888062 12.58652272 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.06902542 5.83361909 14.37043466 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.29957730 8.20891568 12.61562974 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90302267 1.20530466 14.46268326 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10389881 3.45353649 12.56280922 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.94023331 6.42602376 15.31647647 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12752839 8.35111104 12.77841346 9.39469487 3.80257150 15.24122091 5.28885792 2.13755438 15.31211236 6.10819318 4.71208713 16.92884063 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98228149 1.84128651 12.95040613 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43192787 4.31221834 13.94670641 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86500711 3.95634895 12.05504706 2.54296535 0.71836160 8.35383557 1.46201926 0.73168082 14.91894787 0.07447136 1.44373813 7.88134753 8.72573142 2.27241888 15.41677740 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.60557399 6.70329517 13.09199108 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62550493 9.19855360 13.86981676 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75311796 8.48391452 12.18225608 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09226441 5.32766418 15.86794063 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60130520 1.96377924 13.03492383 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90725845 4.20238280 13.73578701 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81759653 4.26452593 12.05927247 7.33201195 0.98390270 8.43667655 6.49449622 0.97538236 15.28431050 4.89063085 1.84583925 7.92346370 3.82792125 1.45987181 15.54125897 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01023046 7.01681087 13.76041348 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60472314 9.54532315 13.91750287 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69424903 8.85887118 12.17100494 7.50171620 6.09504312 8.43549697 6.55608919 5.59707943 15.60312960 5.00683508 6.67405656 7.83667258 3.89486999 6.03679811 15.75581810 5.48274416 3.28740606 16.42303351 5.28704547 2.71510110 13.76856374 8.13279218 7.64765717 16.39495801 1.18039194 3.57603107 15.73536409 1.52224442 6.33732453 14.54612844 7.41017748 4.24214323 17.83656765 5.10609910 5.53593402 17.94938153 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 5.96874904 2.28297344 13.20733141 0.78235606 0.17627680 14.48508598 7.52689211 8.40337431 16.32281481 1.42849860 2.62755638 15.76156093 1.01695826 6.03398404 15.32715434 8.10504990 4.90838724 17.96551945 5.38548259 5.43611778 18.87346364 3.61144943 6.61750335 16.46757234 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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) : 0.4223935E+04 (-0.2387678E+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 = 46138.41555502 -Hartree energ DENC = -76243.77969264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92503222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00884369 eigenvalues EBANDS = -1943.69496638 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.93468831 eV energy without entropy = 4223.92584463 energy(sigma->0) = 4223.93174042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654308E+04 (-0.4555821E+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 = 46138.41555502 -Hartree energ DENC = -76243.77969264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92503222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02005634 eigenvalues EBANDS = -6598.01439630 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.37352895 eV energy without entropy = -430.39358529 energy(sigma->0) = -430.38021440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126563E+03 (-0.5104955E+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 = 46138.41555502 -Hartree energ DENC = -76243.77969264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92503222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18885625 eigenvalues EBANDS = -7110.83951728 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.02985002 eV energy without entropy = -943.21870627 energy(sigma->0) = -943.09280210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222441E+02 (-0.1217944E+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 = 46138.41555502 -Hartree energ DENC = -76243.77969264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92503222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19262672 eigenvalues EBANDS = -7123.06769694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25425921 eV energy without entropy = -955.44688593 energy(sigma->0) = -955.31846812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4024695E+00 (-0.4019355E+00) number of electron 560.0000388 magnetization augmentation part 51.8814145 magnetization Broyden mixing: rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+01 rms(prec ) = 0.84375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -76243.77969264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92503222 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19246249 eigenvalues EBANDS = -7123.47000221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.65672871 eV energy without entropy = -955.84919120 energy(sigma->0) = -955.72088287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080160E+03 (-0.4716453E+02) number of electron 560.0000327 magnetization augmentation part 42.2405625 magnetization Broyden mixing: rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01 rms(prec ) = 0.37953E+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 = 46138.41555502 -Hartree energ DENC = -77567.42234208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.78606316 PAW double counting = 45905.81627097 -45509.18362131 entropy T*S EENTRO = 0.06523080 eigenvalues EBANDS = -5751.83505534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64072780 eV energy without entropy = -847.70595860 energy(sigma->0) = -847.66247140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5517577E+00 (-0.1465785E+01) number of electron 560.0000326 magnetization augmentation part 41.5595104 magnetization Broyden mixing: rms(total) = 0.14745E+01 rms(broyden)= 0.14743E+01 rms(prec ) = 0.15048E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2831 1.2831 1.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -77786.97071591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93281040 PAW double counting = 65532.56734259 -65135.61482955 entropy T*S EENTRO = 0.10715856 eigenvalues EBANDS = -5543.24346217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08897008 eV energy without entropy = -847.19612864 energy(sigma->0) = -847.12468960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3464340E+00 (-0.1636328E+00) number of electron 560.0000328 magnetization augmentation part 41.7740790 magnetization Broyden mixing: rms(total) = 0.60704E+00 rms(broyden)= 0.60696E+00 rms(prec ) = 0.62563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 1.0714 1.0714 2.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -77902.44770330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96845281 PAW double counting = 75812.32944993 -75415.41112260 entropy T*S EENTRO = 0.05333571 eigenvalues EBANDS = -5431.36767467 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.74253611 eV energy without entropy = -846.79587182 energy(sigma->0) = -846.76031468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.9884346E-01 (-0.6711496E-01) number of electron 560.0000328 magnetization augmentation part 41.7041123 magnetization Broyden mixing: rms(total) = 0.12901E+00 rms(broyden)= 0.12892E+00 rms(prec ) = 0.14325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 2.4712 1.1932 1.0988 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78021.92481038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24179108 PAW double counting = 83022.28785342 -82625.92864946 entropy T*S EENTRO = 0.07928931 eigenvalues EBANDS = -5316.53189264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64369265 eV energy without entropy = -846.72298197 energy(sigma->0) = -846.67012243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.2968676E-01 (-0.1301727E-01) number of electron 560.0000328 magnetization augmentation part 41.6683337 magnetization Broyden mixing: rms(total) = 0.10306E+00 rms(broyden)= 0.10286E+00 rms(prec ) = 0.12220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 2.4853 1.3409 1.0272 0.8185 0.8185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78053.19741176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19201804 PAW double counting = 83196.06644890 -82799.71098889 entropy T*S EENTRO = 0.12832979 eigenvalues EBANDS = -5286.22512798 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61400590 eV energy without entropy = -846.74233568 energy(sigma->0) = -846.65678249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) : 0.1365460E-02 (-0.1281352E-01) number of electron 560.0000326 magnetization augmentation part 41.6695002 magnetization Broyden mixing: rms(total) = 0.12313E+00 rms(broyden)= 0.12259E+00 rms(prec ) = 0.14206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 2.5415 1.2024 1.1072 0.9720 0.9720 0.3296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78061.82052078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30385209 PAW double counting = 83027.08461204 -82630.68088686 entropy T*S EENTRO = 0.13475503 eigenvalues EBANDS = -5277.76717797 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61264044 eV energy without entropy = -846.74739547 energy(sigma->0) = -846.65755878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) : 0.7960186E-02 (-0.1368043E-01) number of electron 560.0000327 magnetization augmentation part 41.6730547 magnetization Broyden mixing: rms(total) = 0.75419E-01 rms(broyden)= 0.74702E-01 rms(prec ) = 0.97155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 2.5441 1.7311 1.0201 1.0201 1.0151 0.4632 0.3520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78071.84686523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42110029 PAW double counting = 83053.25336951 -82656.82476867 entropy T*S EENTRO = 0.13560778 eigenvalues EBANDS = -5267.87584994 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60468025 eV energy without entropy = -846.74028803 energy(sigma->0) = -846.64988284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.1265477E-01 (-0.9443367E-02) number of electron 560.0000327 magnetization augmentation part 41.6717550 magnetization Broyden mixing: rms(total) = 0.61086E-01 rms(broyden)= 0.60499E-01 rms(prec ) = 0.75484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 2.5645 1.6569 1.0585 1.0585 1.0457 0.5086 0.5086 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78082.31813705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54422604 PAW double counting = 82795.68388632 -82399.20338689 entropy T*S EENTRO = 0.14285012 eigenvalues EBANDS = -5257.57419004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59202548 eV energy without entropy = -846.73487560 energy(sigma->0) = -846.63964219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4501601E-02 (-0.2198577E-02) number of electron 560.0000327 magnetization augmentation part 41.6685838 magnetization Broyden mixing: rms(total) = 0.28480E-01 rms(broyden)= 0.28221E-01 rms(prec ) = 0.38725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1096 2.5021 2.3172 1.0055 1.0055 1.0261 1.0261 0.4193 0.4193 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78090.26165278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60782069 PAW double counting = 82741.96382391 -82345.46641293 entropy T*S EENTRO = 0.14469516 eigenvalues EBANDS = -5249.70852395 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58752388 eV energy without entropy = -846.73221904 energy(sigma->0) = -846.63575560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.4118944E-03 (-0.1448747E-02) number of electron 560.0000326 magnetization augmentation part 41.6674226 magnetization Broyden mixing: rms(total) = 0.41805E-01 rms(broyden)= 0.41656E-01 rms(prec ) = 0.57071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1480 2.6104 2.4501 1.1429 1.1429 1.0610 1.0610 0.9106 0.4272 0.4272 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78103.26291358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69855846 PAW double counting = 82538.02393965 -82141.48294690 entropy T*S EENTRO = 0.14720375 eigenvalues EBANDS = -5236.84367938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58711199 eV energy without entropy = -846.73431574 energy(sigma->0) = -846.63617991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.2382463E-02 (-0.1624052E-02) number of electron 560.0000327 magnetization augmentation part 41.6677852 magnetization Broyden mixing: rms(total) = 0.16829E-01 rms(broyden)= 0.16467E-01 rms(prec ) = 0.23111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1176 2.6382 2.4780 1.1711 1.1711 1.0584 1.0584 0.8271 0.8271 0.4084 0.4084 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78116.44959857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75674016 PAW double counting = 82477.64860814 -82081.07951544 entropy T*S EENTRO = 0.14765264 eigenvalues EBANDS = -5223.74134246 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58472953 eV energy without entropy = -846.73238216 energy(sigma->0) = -846.63394707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1482540E-02 (-0.3747741E-03) number of electron 560.0000327 magnetization augmentation part 41.6685896 magnetization Broyden mixing: rms(total) = 0.12724E-01 rms(broyden)= 0.12664E-01 rms(prec ) = 0.17948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 2.7979 2.5145 1.1886 1.1886 1.1545 1.1545 0.8950 0.8950 0.6184 0.4128 0.4128 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78123.32691132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77677133 PAW double counting = 82470.04962049 -82073.47348134 entropy T*S EENTRO = 0.14948556 eigenvalues EBANDS = -5216.89442280 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58621207 eV energy without entropy = -846.73569763 energy(sigma->0) = -846.63604059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2634700E-02 (-0.2340136E-03) number of electron 560.0000326 magnetization augmentation part 41.6684275 magnetization Broyden mixing: rms(total) = 0.12216E-01 rms(broyden)= 0.12143E-01 rms(prec ) = 0.16990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 3.2669 2.5662 1.3692 1.3692 1.1807 1.1807 0.8915 0.8915 0.6937 0.6937 0.4127 0.4127 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78131.73205416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80592986 PAW double counting = 82468.10831441 -82071.52532929 entropy T*S EENTRO = 0.15128758 eigenvalues EBANDS = -5208.52972119 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58884677 eV energy without entropy = -846.74013435 energy(sigma->0) = -846.63927596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2902542E-02 (-0.1248364E-03) number of electron 560.0000326 magnetization augmentation part 41.6677303 magnetization Broyden mixing: rms(total) = 0.12346E-01 rms(broyden)= 0.12338E-01 rms(prec ) = 0.16123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 3.4734 2.5810 1.8946 1.1031 1.1196 1.1196 1.0142 1.0142 0.7681 0.7681 0.5737 0.4126 0.4126 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78138.72240619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82865158 PAW double counting = 82468.81761556 -82072.23044887 entropy T*S EENTRO = 0.15112955 eigenvalues EBANDS = -5201.56901696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59174931 eV energy without entropy = -846.74287886 energy(sigma->0) = -846.64212583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1959929E-02 (-0.1073032E-03) number of electron 560.0000327 magnetization augmentation part 41.6675707 magnetization Broyden mixing: rms(total) = 0.50031E-02 rms(broyden)= 0.48880E-02 rms(prec ) = 0.65315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 4.0233 2.6063 2.1608 1.1456 1.1456 1.1571 1.1571 1.0997 0.7344 0.7344 0.7714 0.5462 0.4129 0.4129 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78142.51450523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83515754 PAW double counting = 82495.41097047 -82098.82649993 entropy T*S EENTRO = 0.15090704 eigenvalues EBANDS = -5197.78246514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59370924 eV energy without entropy = -846.74461628 energy(sigma->0) = -846.64401158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2080211E-02 (-0.4301552E-04) number of electron 560.0000327 magnetization augmentation part 41.6670541 magnetization Broyden mixing: rms(total) = 0.38067E-02 rms(broyden)= 0.37929E-02 rms(prec ) = 0.47484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 4.9022 2.6146 2.3291 1.2577 1.2577 1.0664 1.0664 1.0556 0.7837 0.7837 0.8131 0.8131 0.2472 0.4125 0.4125 0.5152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78146.08637497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84453595 PAW double counting = 82510.19768636 -82113.61566297 entropy T*S EENTRO = 0.15110973 eigenvalues EBANDS = -5194.21980956 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59578945 eV energy without entropy = -846.74689918 energy(sigma->0) = -846.64615936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1287695E-02 (-0.1459656E-04) number of electron 560.0000327 magnetization augmentation part 41.6669320 magnetization Broyden mixing: rms(total) = 0.29132E-02 rms(broyden)= 0.29088E-02 rms(prec ) = 0.35631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 5.6522 2.7275 2.4435 1.3790 1.3790 1.0911 1.0911 0.9792 0.9792 0.9697 0.7533 0.7533 0.2472 0.4126 0.4126 0.6364 0.5280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78148.25556161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84770768 PAW double counting = 82518.36463039 -82121.78436784 entropy T*S EENTRO = 0.15130889 eigenvalues EBANDS = -5192.05352066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59707714 eV energy without entropy = -846.74838603 energy(sigma->0) = -846.64751344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) :-0.6493935E-03 (-0.9234505E-05) number of electron 560.0000327 magnetization augmentation part 41.6669723 magnetization Broyden mixing: rms(total) = 0.17147E-02 rms(broyden)= 0.17011E-02 rms(prec ) = 0.20849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 6.5380 2.8326 2.5404 1.9773 1.1891 1.1891 1.1012 1.1012 0.9899 0.8350 0.8350 0.7917 0.7917 0.6830 0.4127 0.4127 0.2472 0.5313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78149.08147420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84558675 PAW double counting = 82522.73418252 -82126.15529559 entropy T*S EENTRO = 0.15127845 eigenvalues EBANDS = -5191.22473048 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59772654 eV energy without entropy = -846.74900499 energy(sigma->0) = -846.64815269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2292 total energy-change (2. order) :-0.5351240E-03 (-0.3380645E-05) number of electron 560.0000327 magnetization augmentation part 41.6670154 magnetization Broyden mixing: rms(total) = 0.10063E-02 rms(broyden)= 0.10037E-02 rms(prec ) = 0.11922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 7.2899 3.0529 2.4323 2.4323 1.2435 1.2435 1.0194 1.0194 0.9684 0.9684 0.8619 0.8619 0.7701 0.7701 0.6800 0.4127 0.4127 0.2472 0.5300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78149.59765774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84424588 PAW double counting = 82522.25051545 -82125.67216438 entropy T*S EENTRO = 0.15107195 eigenvalues EBANDS = -5190.70699883 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59826166 eV energy without entropy = -846.74933361 energy(sigma->0) = -846.64861898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.1722859E-03 (-0.1656252E-05) number of electron 560.0000327 magnetization augmentation part 41.6670307 magnetization Broyden mixing: rms(total) = 0.94722E-03 rms(broyden)= 0.94482E-03 rms(prec ) = 0.11621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 7.3365 3.1275 2.4882 2.2062 1.2788 1.2788 1.0228 1.0228 0.9107 0.9107 1.0094 1.0094 0.7860 0.7860 0.2472 0.4127 0.4127 0.7119 0.7119 0.5307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78149.80315238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84440521 PAW double counting = 82521.35058543 -82124.77235730 entropy T*S EENTRO = 0.15100882 eigenvalues EBANDS = -5190.50164973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59843395 eV energy without entropy = -846.74944276 energy(sigma->0) = -846.64877022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5836728E-04 (-0.8220046E-06) number of electron 560.0000327 magnetization augmentation part 41.6670081 magnetization Broyden mixing: rms(total) = 0.46007E-03 rms(broyden)= 0.45471E-03 rms(prec ) = 0.55750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 7.5612 3.4724 2.5770 1.9740 1.9740 1.1196 1.1196 1.1075 1.1075 1.0029 1.0029 0.8871 0.8871 0.7610 0.7610 0.8620 0.6959 0.4127 0.4127 0.2472 0.5298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78149.79982580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84447231 PAW double counting = 82521.37943083 -82124.80126504 entropy T*S EENTRO = 0.15094043 eigenvalues EBANDS = -5190.50497106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59849231 eV energy without entropy = -846.74943275 energy(sigma->0) = -846.64880579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6546697E-04 (-0.6148108E-06) number of electron 560.0000327 magnetization augmentation part 41.6669990 magnetization Broyden mixing: rms(total) = 0.36735E-03 rms(broyden)= 0.36590E-03 rms(prec ) = 0.47971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 7.8011 3.8343 2.6788 2.5220 1.9443 1.1482 1.1482 1.0102 1.0102 0.9593 0.9593 0.7677 0.7677 0.9779 0.9779 0.8857 0.8857 0.2472 0.4127 0.4127 0.6781 0.5302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78149.84374345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84458148 PAW double counting = 82521.17812193 -82124.59988460 entropy T*S EENTRO = 0.15093606 eigenvalues EBANDS = -5190.46129521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59855778 eV energy without entropy = -846.74949384 energy(sigma->0) = -846.64886980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2234736E-04 (-0.3162187E-06) number of electron 560.0000327 magnetization augmentation part 41.6669899 magnetization Broyden mixing: rms(total) = 0.31122E-03 rms(broyden)= 0.30924E-03 rms(prec ) = 0.34569E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4824 7.8689 4.1194 2.8926 2.5199 1.8741 1.2927 1.2927 1.0694 1.0694 0.9694 0.9694 1.0173 1.0173 0.7504 0.7504 0.8314 0.8314 0.2472 0.4127 0.4127 0.6784 0.6784 0.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78149.84766226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84483100 PAW double counting = 82519.70701789 -82123.12846305 entropy T*S EENTRO = 0.15089602 eigenvalues EBANDS = -5190.45792574 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59858013 eV energy without entropy = -846.74947615 energy(sigma->0) = -846.64887880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5653623E-05 (-0.1173669E-06) number of electron 560.0000327 magnetization augmentation part 41.6669899 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.41555502 -Hartree energ DENC = -78149.84571292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84486466 PAW double counting = 82519.48290062 -82122.90425553 entropy T*S EENTRO = 0.15086770 eigenvalues EBANDS = -5190.45997633 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59858578 eV energy without entropy = -846.74945348 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 57535.54542 57665.66162-69062.98055 33.23535 287.69430 -224.26215 Hartree 67665.95419 67400.53348-56916.64470 38.51944 278.93959 -107.34039 E(xc) -2611.28030 -2609.22516 -2610.97506 0.90402 -0.07662 -0.51636 Local ************************118087.98364 -46.78207 -567.70546 290.99130 n-local -802.04972 -794.44044 -778.29036 -8.70710 -1.13784 -2.08539 augment 337.13048 330.78059 328.79888 -0.50446 0.23184 2.72786 Kinetic 10562.77463 10460.77257 10427.36396 -10.37384 2.39479 41.27215 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4017149 -25.0084053 -41.1469958 6.2913503 0.3406014 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-.938E+02 -.838E+02 0.471E+02 0.306E-12 -.853E-13 -.111E-11 0.938E+02 0.837E+02 -.471E+02 0.410E-02 -.157E-03 0.199E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.044563 0.006809 0.041318 3.58065 1.22216 7.20237 -0.057551 -0.052767 0.029757 2.95758 0.87614 14.27773 -0.070203 0.005208 0.015607 0.91763 3.88766 3.51309 -0.024948 -0.008370 0.094167 0.84938 3.73618 10.84339 -0.197626 0.284525 -0.637994 3.36384 3.62790 5.36278 0.018454 0.006923 0.076370 3.31899 3.41888 12.58652 -0.002659 -0.006443 -0.044492 1.19462 6.16473 8.95528 -0.034242 -0.151759 0.102635 3.63807 6.09720 7.19090 0.027422 0.019212 0.109085 3.06903 5.83362 14.37043 0.073536 0.045740 0.073171 1.04515 8.74535 3.44062 0.021693 -0.006192 0.100586 0.79931 8.55019 10.86674 0.164209 0.018369 -0.079716 3.44327 8.50887 5.35962 -0.006022 -0.041316 0.107963 3.29958 8.20892 12.61563 -0.021352 -0.000135 0.031372 6.02722 1.70194 9.06670 0.053663 -0.093889 -0.215697 8.41137 0.97806 7.22696 0.066622 0.005383 0.014176 7.90302 1.20530 14.46268 0.060260 0.000157 -0.031689 5.75312 3.60997 3.48643 0.012198 0.015612 0.093770 5.78579 4.15253 10.80634 -0.190888 0.881919 -0.316875 8.19149 3.40094 5.38287 0.024277 0.004834 0.094223 8.10390 3.45354 12.56281 -0.016344 -0.025217 0.006184 6.09912 6.62892 9.02959 -0.065080 -0.058155 0.127932 8.47371 5.90592 7.15372 -0.011454 0.032975 0.087050 7.94023 6.42602 15.31648 0.001751 -0.026077 0.011798 5.82431 8.48726 3.46446 -0.003266 0.014728 0.093851 5.68854 9.02657 10.85883 0.347498 -0.640939 0.526714 8.28989 8.29991 5.31138 0.006571 -0.007898 0.134336 8.12753 8.35111 12.77841 0.024869 0.033448 -0.007598 9.39469 3.80257 15.24122 0.028463 -0.021585 -0.002648 5.28886 2.13755 15.31211 -0.023305 0.036033 0.086980 6.10819 4.71209 16.92884 0.008802 -0.040799 -0.037434 0.63546 0.18203 2.42785 -0.013543 -0.007491 -0.033594 0.73207 0.31376 10.27931 -0.134373 0.041625 -0.145478 2.87554 2.37976 6.29488 -0.006515 0.044436 -0.024915 2.98228 1.84129 12.95041 0.017498 -0.016361 0.012202 1.44258 2.65182 2.52740 0.006962 0.005539 -0.044045 1.45982 2.72874 9.72879 -0.027186 -0.070986 -0.040082 4.01271 4.80434 6.28263 0.006782 -0.110963 -0.061409 3.43193 4.31222 13.94671 0.004856 0.013397 0.028093 4.47080 3.04400 4.31939 0.059964 -0.022854 -0.055363 4.30768 3.68722 11.26732 -0.509162 -0.671219 1.366619 2.10813 4.27747 4.56105 -0.072345 0.018898 -0.059366 1.86501 3.95635 12.05505 -0.012583 -0.001887 -0.008869 2.54297 0.71836 8.35384 0.044443 0.000736 -0.030399 1.46202 0.73168 14.91895 -0.000785 -0.014555 -0.035505 0.07447 1.44374 7.88135 -0.020615 0.031051 -0.048564 8.72573 2.27242 15.41678 -0.019602 0.002959 -0.003126 0.43282 5.10407 2.57692 0.003041 -0.001104 -0.021729 0.62879 5.16990 10.11027 -0.217107 0.100461 -0.311972 2.94232 7.26556 6.29074 -0.024057 0.084327 -0.070031 3.60557 6.70330 13.09199 -0.000780 -0.011824 0.020339 1.55355 7.46494 2.50534 0.000649 -0.013777 -0.035842 1.34154 7.61766 9.66182 -0.020208 0.083796 0.084601 4.04763 9.70253 6.29233 0.017153 -0.064880 -0.047523 3.62550 9.19855 13.86982 0.011802 -0.046974 -0.031386 4.58206 7.92083 4.35471 0.066282 0.006984 -0.047453 4.22387 8.51366 11.33720 0.435151 0.313805 -0.547012 2.21342 9.14452 4.50882 -0.072049 0.020114 -0.060027 1.75312 8.48391 12.18226 0.043390 -0.008212 0.021814 2.63791 5.65983 8.40368 0.018408 0.020445 -0.053092 0.21787 6.29261 7.66720 0.007488 0.045696 -0.049540 9.09226 5.32766 15.86794 0.008026 0.001153 -0.000520 5.37499 9.65934 2.45523 0.032523 -0.019921 -0.030501 5.54627 0.81586 10.35004 0.083008 -0.041287 0.232833 7.90330 1.93310 6.01566 -0.023453 0.066477 -0.034211 7.60131 1.96378 13.03492 -0.002522 0.020478 -0.013624 6.27660 2.34148 2.54339 -0.003164 -0.009123 -0.037341 6.35765 3.19769 9.61702 0.058906 -0.045186 0.196919 8.50401 4.36893 6.64983 -0.002546 -0.108893 -0.089129 8.90726 4.20238 13.73579 0.016477 0.014774 0.016792 9.43985 3.24281 4.36181 0.097354 -0.017568 -0.078736 9.16057 3.21527 11.41894 1.102687 -0.293123 -1.728406 6.91752 3.98328 4.56456 -0.073761 0.021069 -0.056353 6.81760 4.26453 12.05927 -0.014208 0.008219 -0.004820 7.33201 0.98390 8.43668 -0.098705 0.031516 0.059727 6.49450 0.97538 15.28431 0.007436 -0.039212 0.004140 4.89063 1.84584 7.92346 0.036200 0.016973 0.047553 3.82792 1.45987 15.54126 0.024464 -0.008984 0.011060 5.33828 4.79881 2.48351 0.016627 0.010230 -0.050340 5.66636 5.67604 10.26968 -0.180863 0.022455 -0.319894 7.98832 6.81285 5.89714 -0.018659 0.074578 -0.068784 8.01023 7.01681 13.76041 0.003050 0.007486 0.000330 6.31671 7.20436 2.52549 0.008207 -0.000483 -0.032301 6.25662 8.12866 9.63391 -0.012877 0.112188 -0.054306 8.60621 9.23844 6.60336 0.005929 -0.079387 -0.065597 8.60472 9.54532 13.91750 -0.008194 0.010481 -0.010746 9.53717 8.16664 4.29089 0.095524 -0.003890 -0.076090 9.06503 8.10797 11.39279 -0.946488 0.204029 1.983077 7.01990 8.89665 4.49628 -0.082917 0.052972 -0.079495 6.69425 8.85887 12.17100 -0.002166 0.003393 0.003912 7.50172 6.09504 8.43550 0.006286 -0.018148 -0.032465 6.55609 5.59708 15.60313 0.000361 -0.029081 0.013896 5.00684 6.67406 7.83667 -0.034977 0.013973 -0.085853 3.89487 6.03680 15.75582 0.033357 -0.142295 -0.277046 5.48274 3.28741 16.42303 0.042967 -0.003522 -0.009073 5.28705 2.71510 13.76856 -0.011016 0.033559 -0.040747 8.13279 7.64766 16.39496 0.036732 -0.002645 0.019608 1.18039 3.57603 15.73536 -0.029569 -0.013639 -0.008428 1.52224 6.33732 14.54613 -0.004630 0.008217 -0.007435 7.41018 4.24214 17.83657 0.023218 -0.023335 0.001195 5.10610 5.53593 17.94938 0.017443 -0.003309 -0.020437 0.94317 1.12583 2.52410 -0.000719 -0.004928 0.006119 1.88421 2.93589 1.71068 0.006972 -0.012260 0.020251 0.87289 5.99837 2.57787 -0.000333 -0.007902 0.011567 1.98471 7.71363 1.67129 0.001206 -0.009622 0.035085 5.71013 0.85173 2.54231 0.001183 -0.014430 -0.011667 6.65283 2.60701 1.68821 0.002035 -0.006545 0.025859 5.71277 5.72099 2.54868 0.005441 -0.006927 0.008974 6.70632 7.45709 1.67235 0.007967 -0.011957 0.031692 5.96875 2.28297 13.20733 0.035599 0.005794 -0.020764 0.78236 0.17628 14.48509 0.034075 0.030312 0.011769 7.52689 8.40337 16.32281 -0.007410 0.035739 0.004996 1.42850 2.62756 15.76156 -0.001103 0.022121 -0.002555 1.01696 6.03398 15.32715 -0.021853 0.001895 -0.007967 8.10505 4.90839 17.96552 0.046762 -0.016840 -0.008001 5.38548 5.43612 18.87346 0.019658 -0.018081 0.058627 3.61145 6.61750 16.46757 -0.099292 0.180927 0.205401 ----------------------------------------------------------------------------------- total drift: -0.018288 -0.028277 0.026909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5985857818 eV energy without entropy= -846.7494534839 energy(sigma->0) = -846.64887502 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.114 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 0.992 0.506 2.129 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.125 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.529 2.159 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.473 2.041 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 0.459 2.010 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 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 0.973 0.493 2.092 31 0.622 0.951 0.470 2.042 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 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 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 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.991 0.007 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 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 2.953 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 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 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 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.240 2.980 0.010 4.231 95 1.228 3.001 0.005 4.234 96 1.247 2.978 0.011 4.235 97 1.243 2.955 0.011 4.209 98 1.247 2.955 0.011 4.212 99 1.245 2.958 0.010 4.214 100 1.244 2.954 0.011 4.209 101 1.247 2.948 0.011 4.207 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 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 0.160 116 0.155 0.006 0.000 0.161 117 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 108.15 239.30 16.11 363.56 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1048.488 User time (sec): 842.902 System time (sec): 205.586 Elapsed time (sec): 1049.068 Maximum memory used (kb): 942860. Average memory used (kb): N/A Minor page faults: 328393 Major page faults: 0 Voluntary context switches: 24661