vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 10:21:02 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 0.352 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 0.317 0.599 0.614- 39 1.62 94 1.62 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 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 47 1.68 62 1.68 30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.625 0.484 0.722- 95 1.64 100 1.65 101 1.65 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 0.307 0.190 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.354 0.443 0.596- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 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 0.151 0.076 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.374 0.689 0.560- 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 0.181 0.868 0.520- 14 1.63 12 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.932 0.545 0.677- 29 1.68 24 1.69 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 21 1.64 17 1.65 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.664- 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 0.823 0.719 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.573 0.665- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.618 0.674- 117 0.97 10 1.62 95 0.560 0.338 0.701- 30 1.61 31 1.64 96 0.544 0.278 0.587- 110 0.98 30 1.65 97 0.833 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.158 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.435 0.761- 115 0.97 31 1.65 101 0.524 0.571 0.766- 116 0.98 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 0.614 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.861 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.503 0.767- 100 0.97 116 0.551 0.558 0.805- 101 0.98 117 0.372 0.683 0.703- 94 0.97 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 0.304215060 0.089847590 0.609483560 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340789610 0.351506430 0.537439500 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316892660 0.598636250 0.614197150 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339286210 0.841742480 0.538638860 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811863640 0.122683170 0.616939790 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831541780 0.353949700 0.536181660 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814009700 0.657780090 0.653402330 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834352420 0.856652580 0.545274100 0.964118110 0.388842350 0.650545770 0.543438610 0.218849450 0.653409860 0.625444880 0.483673560 0.722098590 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307114600 0.189728270 0.553160510 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353672730 0.442818970 0.595595320 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191410360 0.406090900 0.514669240 0.260968990 0.073721060 0.356579720 0.150730800 0.075511990 0.636870940 0.007642540 0.148162020 0.336411780 0.895661230 0.232125460 0.657838740 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.373779830 0.688712010 0.560144540 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372017370 0.943887580 0.591855810 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180500490 0.867869110 0.519911050 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.931815660 0.544905220 0.677362700 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780819560 0.200508590 0.555962300 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914387760 0.430452340 0.586290330 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699589160 0.437377790 0.514761340 0.752439570 0.100971920 0.360115750 0.667501910 0.099363570 0.652241380 0.501895550 0.189427200 0.338209490 0.394477270 0.147745560 0.663531910 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822736930 0.719070660 0.587036070 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.884080040 0.978841730 0.593757180 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687038630 0.908795610 0.519544530 0.769855280 0.625497020 0.360065400 0.671543010 0.573324970 0.665230590 0.513820880 0.684917630 0.334504850 0.399282280 0.618423670 0.673811870 0.560299050 0.337874400 0.700502790 0.543991680 0.278011170 0.587431900 0.832595450 0.783245710 0.699579330 0.120799550 0.365464930 0.671779180 0.158206540 0.650584070 0.621646630 0.758211410 0.434509730 0.760720890 0.524490770 0.570743090 0.765654720 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 0.613525920 0.232812410 0.563435110 0.081328180 0.018312560 0.618346900 0.770403960 0.860741340 0.695690610 0.145914350 0.268037980 0.672674390 0.105981350 0.618201680 0.654661700 0.829171900 0.503085790 0.766616360 0.551477130 0.557831190 0.805420020 0.371696370 0.682597130 0.703264040 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 0.30421506 0.08984759 0.60948356 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34078961 0.35150643 0.53743950 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31689266 0.59863625 0.61419715 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33928621 0.84174248 0.53863886 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81186364 0.12268317 0.61693979 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83154178 0.35394970 0.53618166 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81400970 0.65778009 0.65340233 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83435242 0.85665258 0.54527410 0.96411811 0.38884235 0.65054577 0.54343861 0.21884945 0.65340986 0.62544488 0.48367356 0.72209859 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30711460 0.18972827 0.55316051 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35367273 0.44281897 0.59559532 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19141036 0.40609090 0.51466924 0.26096899 0.07372106 0.35657972 0.15073080 0.07551199 0.63687094 0.00764254 0.14816202 0.33641178 0.89566123 0.23212546 0.65783874 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37377983 0.68871201 0.56014454 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37201737 0.94388758 0.59185581 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18050049 0.86786911 0.51991105 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93181566 0.54490522 0.67736270 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78081956 0.20050859 0.55596230 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91438776 0.43045234 0.58629033 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69958916 0.43737779 0.51476134 0.75243957 0.10097192 0.36011575 0.66750191 0.09936357 0.65224138 0.50189555 0.18942720 0.33820949 0.39447727 0.14774556 0.66353191 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82273693 0.71907066 0.58703607 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88408004 0.97884173 0.59375718 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68703863 0.90879561 0.51954453 0.76985528 0.62549702 0.36006540 0.67154301 0.57332497 0.66523059 0.51382088 0.68491763 0.33450485 0.39928228 0.61842367 0.67381187 0.56029905 0.33787440 0.70050279 0.54399168 0.27801117 0.58743190 0.83259545 0.78324571 0.69957933 0.12079955 0.36546493 0.67177918 0.15820654 0.65058407 0.62164663 0.75821141 0.43450973 0.76072089 0.52449077 0.57074309 0.76565472 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 0.61352592 0.23281241 0.56343511 0.08132818 0.01831256 0.61834690 0.77040396 0.86074134 0.69569061 0.14591435 0.26803798 0.67267439 0.10598135 0.61820168 0.65466170 0.82917190 0.50308579 0.76661636 0.55147713 0.55783119 0.80542002 0.37169637 0.68259713 0.70326404 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96436889 0.87550367 14.27878581 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32076301 3.42519114 12.59096063 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.08790348 5.83330318 14.38921429 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30611340 8.20220808 12.61905885 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91105910 1.19546407 14.45346798 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10280920 3.44899914 12.56149235 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93197100 6.40961969 15.30770070 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13019697 8.34749687 12.77450713 9.39467538 3.78900429 15.24077812 5.29543972 2.13253907 15.30787711 6.09453505 4.71306994 16.91709469 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99262294 1.84877298 12.95926742 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44630026 4.31496975 13.95341657 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86516380 3.95707968 12.05750626 2.54296535 0.71836160 8.35383557 1.46876915 0.73581299 14.92040858 0.07447136 1.44373813 7.88134753 8.72760964 2.26190476 15.41163549 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64223027 6.71103021 13.12288704 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62505630 9.19754262 13.86580852 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75885453 8.45679433 12.18030971 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.07990997 5.30973083 15.86903658 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60855565 1.95381986 13.02490686 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91008694 4.19446535 13.73542224 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81702064 4.26194915 12.05966395 7.33201195 0.98390270 8.43667655 6.50435221 0.96823042 15.28050233 4.89063085 1.84583925 7.92346370 3.84391275 1.43968002 15.54501326 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01701192 7.00685461 13.75289320 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.61475882 9.53814705 13.91035321 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69472426 8.85559524 12.17172299 7.50171620 6.09504312 8.43549697 6.54372998 5.58666197 15.58480939 5.00683508 6.67405656 7.83667258 3.89073431 6.02611814 15.78584887 5.45973324 3.29235627 16.41115520 5.30082901 2.70902980 13.76216657 8.11307650 7.63219684 16.38952068 1.17710947 3.56120723 15.73822766 1.54161515 6.33949936 14.56373832 7.38825461 4.23400185 17.82192558 5.11080590 5.56150331 17.93751377 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 5.97839289 2.26859862 13.19997746 0.79248781 0.17844344 14.48643330 7.50706272 8.38733905 16.29841699 1.42183612 2.61184785 15.75920035 1.03271619 6.02395499 15.33720482 8.07971633 4.90222893 17.96004276 5.37376963 5.43568562 18.86912249 3.62192837 6.65144487 16.47584488 -------------------------------------------------------------------------------------------------------- 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 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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 1352 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236716E+04 (-0.2386326E+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 = 46160.47408830 -Hartree energ DENC = -76265.97767450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93297918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01365253 eigenvalues EBANDS = -1930.78677356 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.71618835 eV energy without entropy = 4236.70253582 energy(sigma->0) = 4236.71163750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664467E+04 (-0.4564513E+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 = 46160.47408830 -Hartree energ DENC = -76265.97767450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93297918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01022646 eigenvalues EBANDS = -6595.25079769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.75126186 eV energy without entropy = -427.76148831 energy(sigma->0) = -427.75467067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151746E+03 (-0.5130078E+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 = 46160.47408830 -Hartree energ DENC = -76265.97767450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93297918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18919385 eigenvalues EBANDS = -7110.60440320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.92589997 eV energy without entropy = -943.11509382 energy(sigma->0) = -942.98896458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229950E+02 (-0.1225428E+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 = 46160.47408830 -Hartree energ DENC = -76265.97767450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93297918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19309195 eigenvalues EBANDS = -7122.90779887 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22539754 eV energy without entropy = -955.41848949 energy(sigma->0) = -955.28976153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4043185E+00 (-0.4037852E+00) number of electron 560.0000425 magnetization augmentation part 51.8776170 magnetization Broyden mixing: rms(total) = 0.81256E+01 rms(broyden)= 0.81200E+01 rms(prec ) = 0.84380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -76265.97767450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93297918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19291292 eigenvalues EBANDS = -7123.31193833 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.62971603 eV energy without entropy = -955.82262895 energy(sigma->0) = -955.69402034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080030E+03 (-0.4714069E+02) number of electron 560.0000354 magnetization augmentation part 42.2380155 magnetization Broyden mixing: rms(total) = 0.37623E+01 rms(broyden)= 0.37599E+01 rms(prec ) = 0.37957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 1.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -77589.44583978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.78349927 PAW double counting = 45911.54177770 -45514.90701867 entropy T*S EENTRO = 0.06551348 eigenvalues EBANDS = -5751.85589536 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.62670408 eV energy without entropy = -847.69221755 energy(sigma->0) = -847.64854190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5558806E+00 (-0.1464779E+01) number of electron 560.0000352 magnetization augmentation part 41.5567241 magnetization Broyden mixing: rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01 rms(prec ) = 0.15054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 1.2832 1.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -77808.80533918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93319976 PAW double counting = 65548.06678662 -65151.11178575 entropy T*S EENTRO = 0.10899812 eigenvalues EBANDS = -5543.45394234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07082347 eV energy without entropy = -847.17982160 energy(sigma->0) = -847.10715618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.3417541E+00 (-0.1767921E+00) number of electron 560.0000356 magnetization augmentation part 41.7715141 magnetization Broyden mixing: rms(total) = 0.60887E+00 rms(broyden)= 0.60878E+00 rms(prec ) = 0.62763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 1.0699 1.0699 2.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -77923.75774832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96849244 PAW double counting = 75834.50955650 -75437.58793995 entropy T*S EENTRO = 0.04945820 eigenvalues EBANDS = -5432.10214752 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72906937 eV energy without entropy = -846.77852757 energy(sigma->0) = -846.74555543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.7835270E-01 (-0.7110155E-01) number of electron 560.0000356 magnetization augmentation part 41.7020776 magnetization Broyden mixing: rms(total) = 0.15763E+00 rms(broyden)= 0.15727E+00 rms(prec ) = 0.17342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 2.4559 1.1177 1.1177 0.7946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78044.35613785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20906332 PAW double counting = 83028.34520675 -82631.97853882 entropy T*S EENTRO = 0.05992405 eigenvalues EBANDS = -5316.12149342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65071667 eV energy without entropy = -846.71064072 energy(sigma->0) = -846.67069136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2046352E-01 (-0.1575156E-01) number of electron 560.0000356 magnetization augmentation part 41.6716292 magnetization Broyden mixing: rms(total) = 0.11912E+00 rms(broyden)= 0.11858E+00 rms(prec ) = 0.13496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 2.4992 1.2741 1.0661 0.8054 0.5933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78068.39605266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05319719 PAW double counting = 83255.46901039 -82859.11306954 entropy T*S EENTRO = 0.08029880 eigenvalues EBANDS = -5292.91489662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63025315 eV energy without entropy = -846.71055195 energy(sigma->0) = -846.65701942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.3039367E-01 (-0.6631010E-02) number of electron 560.0000356 magnetization augmentation part 41.6638351 magnetization Broyden mixing: rms(total) = 0.83446E-01 rms(broyden)= 0.83019E-01 rms(prec ) = 0.10374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 2.4733 1.7659 0.9772 0.9772 0.9263 0.4510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78083.95321688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31837850 PAW double counting = 83151.24589168 -82754.84821866 entropy T*S EENTRO = 0.12213599 eigenvalues EBANDS = -5277.67608939 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59985948 eV energy without entropy = -846.72199546 energy(sigma->0) = -846.64057147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4110 total energy-change (2. order) : 0.4951391E-02 (-0.1688250E-01) number of electron 560.0000353 magnetization augmentation part 41.6683946 magnetization Broyden mixing: rms(total) = 0.12634E+00 rms(broyden)= 0.12559E+00 rms(prec ) = 0.14997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.5392 1.5021 1.0608 1.0608 1.0439 0.4480 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78092.73495586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42200008 PAW double counting = 82871.28060993 -82474.82228092 entropy T*S EENTRO = 0.13380219 eigenvalues EBANDS = -5269.06534279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59490809 eV energy without entropy = -846.72871027 energy(sigma->0) = -846.63950881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.1707699E-01 (-0.7582156E-02) number of electron 560.0000355 magnetization augmentation part 41.6690930 magnetization Broyden mixing: rms(total) = 0.43479E-01 rms(broyden)= 0.42422E-01 rms(prec ) = 0.57564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1056 2.5528 1.5356 1.1257 1.1257 1.0563 0.7778 0.4317 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78101.77452101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51099423 PAW double counting = 82877.86246393 -82481.38431708 entropy T*S EENTRO = 0.13535975 eigenvalues EBANDS = -5260.11907019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57783109 eV energy without entropy = -846.71319084 energy(sigma->0) = -846.62295101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.3754279E-02 (-0.1637547E-02) number of electron 560.0000355 magnetization augmentation part 41.6675421 magnetization Broyden mixing: rms(total) = 0.30571E-01 rms(broyden)= 0.30500E-01 rms(prec ) = 0.40825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 2.5707 2.1464 1.0933 1.0933 1.0190 0.8711 0.8711 0.4143 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78112.46361992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60729602 PAW double counting = 82769.09516696 -82372.59247038 entropy T*S EENTRO = 0.14047571 eigenvalues EBANDS = -5249.55218450 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57407682 eV energy without entropy = -846.71455252 energy(sigma->0) = -846.62090205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.2311920E-02 (-0.1347247E-02) number of electron 560.0000354 magnetization augmentation part 41.6659724 magnetization Broyden mixing: rms(total) = 0.28476E-01 rms(broyden)= 0.28238E-01 rms(prec ) = 0.38809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.5618 2.5618 1.0089 1.0089 1.0618 1.0618 0.7727 0.7727 0.4017 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78128.30341243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71425108 PAW double counting = 82560.79811521 -82164.24589718 entropy T*S EENTRO = 0.14378993 eigenvalues EBANDS = -5233.86987080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57176490 eV energy without entropy = -846.71555483 energy(sigma->0) = -846.61969487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.6172328E-03 (-0.7377409E-03) number of electron 560.0000354 magnetization augmentation part 41.6640778 magnetization Broyden mixing: rms(total) = 0.35652E-01 rms(broyden)= 0.35614E-01 rms(prec ) = 0.46539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.5541 2.5541 1.2639 1.2639 1.0460 1.0460 0.7656 0.6689 0.6689 0.4097 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78137.62966349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75655072 PAW double counting = 82474.42382003 -82077.84959778 entropy T*S EENTRO = 0.14573814 eigenvalues EBANDS = -5224.61048903 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57238213 eV energy without entropy = -846.71812027 energy(sigma->0) = -846.62096151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.4108932E-03 (-0.4814666E-03) number of electron 560.0000354 magnetization augmentation part 41.6650548 magnetization Broyden mixing: rms(total) = 0.19800E-01 rms(broyden)= 0.19688E-01 rms(prec ) = 0.24883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 2.7570 2.5256 1.3350 1.3350 1.0607 1.0607 0.8516 0.8516 0.7240 0.4990 0.4032 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78143.07044891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76763700 PAW double counting = 82492.30414292 -82095.72430716 entropy T*S EENTRO = 0.14563397 eigenvalues EBANDS = -5219.18588834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57197123 eV energy without entropy = -846.71760520 energy(sigma->0) = -846.62051589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1491141E-02 (-0.2780255E-03) number of electron 560.0000354 magnetization augmentation part 41.6647631 magnetization Broyden mixing: rms(total) = 0.13098E-01 rms(broyden)= 0.13056E-01 rms(prec ) = 0.18571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1318 2.8866 2.4725 1.3233 1.3233 1.1441 1.1441 0.8799 0.8799 0.7915 0.7915 0.2372 0.4037 0.4353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78149.60261439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79599141 PAW double counting = 82489.24969027 -82092.66475189 entropy T*S EENTRO = 0.14722350 eigenvalues EBANDS = -5212.69026058 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57346238 eV energy without entropy = -846.72068588 energy(sigma->0) = -846.62253688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2659483E-02 (-0.1588450E-03) number of electron 560.0000354 magnetization augmentation part 41.6653440 magnetization Broyden mixing: rms(total) = 0.75408E-02 rms(broyden)= 0.74139E-02 rms(prec ) = 0.10844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 3.2459 2.5640 1.3915 1.3915 1.3752 1.1408 0.9928 0.9928 0.8408 0.8408 0.6543 0.2372 0.4043 0.4374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78156.77778574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81259533 PAW double counting = 82512.05604027 -82115.46826555 entropy T*S EENTRO = 0.14827181 eigenvalues EBANDS = -5205.53823726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57612186 eV energy without entropy = -846.72439367 energy(sigma->0) = -846.62554580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3352092E-02 (-0.1096175E-03) number of electron 560.0000354 magnetization augmentation part 41.6649599 magnetization Broyden mixing: rms(total) = 0.60574E-02 rms(broyden)= 0.60280E-02 rms(prec ) = 0.84798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2261 3.9727 2.5632 2.0398 1.2496 1.2496 0.9824 0.9824 1.0957 0.9040 0.8452 0.8452 0.5922 0.2372 0.4271 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78163.54613846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83167547 PAW double counting = 82516.40609529 -82119.81783619 entropy T*S EENTRO = 0.14919253 eigenvalues EBANDS = -5198.79372188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57947395 eV energy without entropy = -846.72866649 energy(sigma->0) = -846.62920480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2100523E-02 (-0.9783393E-04) number of electron 560.0000354 magnetization augmentation part 41.6647815 magnetization Broyden mixing: rms(total) = 0.50774E-02 rms(broyden)= 0.50360E-02 rms(prec ) = 0.60883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 4.4431 2.5981 1.9990 1.2959 1.2959 1.1033 1.0445 1.0445 0.8658 0.8658 0.7105 0.7105 0.2372 0.5480 0.4300 0.4031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78167.40961167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83996301 PAW double counting = 82529.38184515 -82132.79468399 entropy T*S EENTRO = 0.14904003 eigenvalues EBANDS = -5194.93938630 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58157447 eV energy without entropy = -846.73061450 energy(sigma->0) = -846.63125448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9691643E-03 (-0.2183653E-04) number of electron 560.0000354 magnetization augmentation part 41.6644819 magnetization Broyden mixing: rms(total) = 0.28451E-02 rms(broyden)= 0.28334E-02 rms(prec ) = 0.36844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 5.0158 2.6468 2.1018 1.4820 1.4820 0.9449 0.9449 1.0734 0.9538 0.9538 0.9147 0.9147 0.6647 0.2372 0.4993 0.4296 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78169.26814918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84512173 PAW double counting = 82532.64692219 -82136.06097045 entropy T*S EENTRO = 0.14946150 eigenvalues EBANDS = -5193.08618872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58254364 eV energy without entropy = -846.73200514 energy(sigma->0) = -846.63236414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.9714814E-03 (-0.1020069E-04) number of electron 560.0000354 magnetization augmentation part 41.6641986 magnetization Broyden mixing: rms(total) = 0.16267E-02 rms(broyden)= 0.16216E-02 rms(prec ) = 0.21416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 5.8780 2.6794 2.4194 1.4360 1.4360 1.0262 1.0262 1.1397 0.8934 0.8934 0.9640 0.9640 0.7130 0.7130 0.2372 0.5175 0.4308 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78170.64661732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84629942 PAW double counting = 82541.42078099 -82144.83701506 entropy T*S EENTRO = 0.14942370 eigenvalues EBANDS = -5191.70764613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58351512 eV energy without entropy = -846.73293882 energy(sigma->0) = -846.63332302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.5414282E-03 (-0.4341437E-05) number of electron 560.0000354 magnetization augmentation part 41.6642172 magnetization Broyden mixing: rms(total) = 0.13751E-02 rms(broyden)= 0.13731E-02 rms(prec ) = 0.17551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 6.5234 2.8083 2.5491 1.5593 1.5593 0.9941 0.9941 1.1285 1.1285 0.9584 0.9584 0.8694 0.8694 0.7554 0.6733 0.2372 0.5158 0.4300 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78171.50865292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84661863 PAW double counting = 82548.82548944 -82152.24289615 entropy T*S EENTRO = 0.14934122 eigenvalues EBANDS = -5190.84521606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58405655 eV energy without entropy = -846.73339777 energy(sigma->0) = -846.63383695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2633587E-03 (-0.2550674E-05) number of electron 560.0000354 magnetization augmentation part 41.6643067 magnetization Broyden mixing: rms(total) = 0.11485E-02 rms(broyden)= 0.11377E-02 rms(prec ) = 0.14607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 7.0378 2.9148 2.4887 2.0770 1.3417 1.3417 1.0904 1.0904 0.9561 0.9561 1.0370 0.9142 0.9142 0.8333 0.8333 0.2372 0.6288 0.5070 0.4296 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78171.76746231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84510316 PAW double counting = 82550.14173685 -82153.55936122 entropy T*S EENTRO = 0.14922938 eigenvalues EBANDS = -5190.58482506 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58431991 eV energy without entropy = -846.73354929 energy(sigma->0) = -846.63406303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1709265E-03 (-0.1366560E-05) number of electron 560.0000354 magnetization augmentation part 41.6643496 magnetization Broyden mixing: rms(total) = 0.46904E-03 rms(broyden)= 0.46605E-03 rms(prec ) = 0.58313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 7.4644 3.1085 2.5913 2.4019 1.4463 1.4463 0.9698 0.9698 1.0130 1.0130 1.0585 1.0585 0.8914 0.8914 0.9086 0.7195 0.6636 0.2372 0.5043 0.4296 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78171.92334668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84476978 PAW double counting = 82547.97905941 -82151.39648602 entropy T*S EENTRO = 0.14919642 eigenvalues EBANDS = -5190.42894304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58449083 eV energy without entropy = -846.73368725 energy(sigma->0) = -846.63422297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8391804E-04 (-0.6134362E-06) number of electron 560.0000354 magnetization augmentation part 41.6643495 magnetization Broyden mixing: rms(total) = 0.39753E-03 rms(broyden)= 0.39555E-03 rms(prec ) = 0.47279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 7.7022 3.6796 2.4889 2.4889 1.4837 1.4837 1.2430 1.2430 0.9716 0.9716 1.0285 1.0285 0.8585 0.8585 0.8942 0.8942 0.7576 0.2372 0.6496 0.5053 0.4296 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78171.97498209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84485432 PAW double counting = 82547.21528741 -82150.63256737 entropy T*S EENTRO = 0.14914168 eigenvalues EBANDS = -5190.37756798 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58457475 eV energy without entropy = -846.73371643 energy(sigma->0) = -846.63428864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3239766E-04 (-0.5688961E-06) number of electron 560.0000354 magnetization augmentation part 41.6643101 magnetization Broyden mixing: rms(total) = 0.28974E-03 rms(broyden)= 0.28762E-03 rms(prec ) = 0.36041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 7.7550 3.9159 2.6709 2.4697 1.9126 1.2488 1.2488 1.1955 1.1562 1.1562 0.9834 0.9834 1.0214 0.8819 0.8819 0.8002 0.8002 0.2372 0.7024 0.6627 0.4033 0.4297 0.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78171.97525233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84489159 PAW double counting = 82547.08323775 -82150.50050949 entropy T*S EENTRO = 0.14907703 eigenvalues EBANDS = -5190.37731098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58460715 eV energy without entropy = -846.73368418 energy(sigma->0) = -846.63429949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.8892974E-05 (-0.2835285E-06) number of electron 560.0000354 magnetization augmentation part 41.6643101 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.47408830 -Hartree energ DENC = -78171.97532848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84512592 PAW double counting = 82546.78250115 -82150.19965780 entropy T*S EENTRO = 0.14907003 eigenvalues EBANDS = -5190.37758615 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58461604 eV energy without entropy = -846.73368607 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 57553.91334 57696.10834-69089.73662 22.22272 287.24656 -215.20620 Hartree 67687.74598 67423.22607-56939.06232 33.43738 281.85636 -100.47624 E(xc) -2611.30901 -2609.19779 -2610.99178 0.88662 -0.09343 -0.50078 Local ************************118135.80934 -30.83449 -571.19188 275.54456 n-local -801.96063 -794.12624 -777.94586 -8.93795 -1.14715 -2.16742 augment 337.18530 330.60547 328.82171 -0.46611 0.30614 2.71214 Kinetic 10564.22567 10458.65095 10428.11715 -9.41707 3.66286 41.04052 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.0644348 -24.8711724 -41.3911917 6.8910949 0.6394469 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-.927E+02 -.846E+02 0.492E+02 -.426E-13 -.512E-12 0.230E-11 0.927E+02 0.846E+02 -.492E+02 0.509E-03 -.328E-02 0.378E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.031347 0.038531 0.018771 3.58065 1.22216 7.20237 -0.057758 -0.052417 0.027292 2.96437 0.87550 14.27879 -0.015952 0.012617 0.054126 0.91763 3.88766 3.51309 -0.025379 -0.007320 0.093146 0.84938 3.73618 10.84339 -0.166678 0.290831 -0.588329 3.36384 3.62790 5.36278 0.018687 0.007655 0.074517 3.32076 3.42519 12.59096 0.025856 0.013903 -0.083473 1.19462 6.16473 8.95528 -0.035046 -0.139405 0.106421 3.63807 6.09720 7.19090 0.023775 0.017974 0.109810 3.08790 5.83330 14.38921 0.015547 0.062000 -0.070095 1.04515 8.74535 3.44062 0.020941 -0.006332 0.100288 0.79931 8.55019 10.86674 0.248764 -0.073383 -0.044240 3.44327 8.50887 5.35962 -0.006408 -0.042066 0.105642 3.30611 8.20221 12.61906 0.001950 -0.044545 -0.011508 6.02722 1.70194 9.06670 0.055030 -0.086333 -0.219841 8.41137 0.97806 7.22696 0.067439 0.003168 0.009379 7.91106 1.19546 14.45347 -0.031593 0.042108 0.023449 5.75312 3.60997 3.48643 0.012243 0.016386 0.093013 5.78579 4.15253 10.80634 -0.201688 0.871498 -0.309494 8.19149 3.40094 5.38287 0.024489 0.006413 0.092806 8.10281 3.44900 12.56149 0.010521 0.011714 0.032772 6.09912 6.62892 9.02959 -0.063712 -0.061155 0.124293 8.47371 5.90592 7.15372 -0.006755 0.033974 0.086010 7.93197 6.40962 15.30770 0.089454 0.031851 -0.003589 5.82431 8.48726 3.46446 -0.002526 0.014902 0.093315 5.68854 9.02657 10.85883 0.361314 -0.654066 0.539572 8.28989 8.29991 5.31138 0.006767 -0.007836 0.133971 8.13020 8.34750 12.77451 -0.021138 -0.066862 0.065194 9.39468 3.78900 15.24078 -0.023213 0.073014 -0.031399 5.29544 2.13254 15.30788 0.032777 -0.042620 -0.007848 6.09454 4.71307 16.91709 -0.158586 0.019710 -0.071657 0.63546 0.18203 2.42785 -0.013326 -0.007326 -0.033473 0.73207 0.31376 10.27931 -0.120776 0.006717 -0.079617 2.87554 2.37976 6.29488 -0.006285 0.043290 -0.023522 2.99262 1.84877 12.95927 -0.029415 -0.062788 -0.003210 1.44258 2.65182 2.52740 0.007185 0.005339 -0.043955 1.45982 2.72874 9.72879 -0.025899 -0.078627 -0.032864 4.01271 4.80434 6.28263 0.007345 -0.110738 -0.061240 3.44630 4.31497 13.95342 -0.019310 -0.009144 0.003297 4.47080 3.04400 4.31939 0.059554 -0.023099 -0.054533 4.30768 3.68722 11.26732 -0.527968 -0.651174 1.390515 2.10813 4.27747 4.56105 -0.071830 0.018612 -0.058647 1.86516 3.95708 12.05751 -0.009992 0.001543 -0.003483 2.54297 0.71836 8.35384 0.040649 -0.001335 -0.025806 1.46877 0.73581 14.92041 0.014815 0.000765 -0.016464 0.07447 1.44374 7.88135 -0.019998 0.026062 -0.039837 8.72761 2.26190 15.41164 -0.015365 -0.044871 -0.000575 0.43282 5.10407 2.57692 0.003447 -0.001380 -0.021379 0.62879 5.16990 10.11027 -0.212518 0.096338 -0.307283 2.94232 7.26556 6.29074 -0.023285 0.084517 -0.069858 3.64223 6.71103 13.12289 -0.067834 -0.031861 -0.022332 1.55355 7.46494 2.50534 0.000930 -0.013706 -0.035832 1.34154 7.61766 9.66182 -0.033896 0.084970 0.051851 4.04763 9.70253 6.29233 0.017320 -0.063910 -0.046073 3.62506 9.19754 13.86581 0.004679 0.036331 0.021106 4.58206 7.92083 4.35471 0.065796 0.007062 -0.046714 4.22387 8.51366 11.33720 0.436400 0.293036 -0.549352 2.21342 9.14452 4.50882 -0.071258 0.020219 -0.059158 1.75885 8.45679 12.18031 -0.054884 0.041553 -0.024630 2.63791 5.65983 8.40368 0.021625 0.019936 -0.054130 0.21787 6.29261 7.66720 0.003940 0.043395 -0.052470 9.07991 5.30973 15.86904 0.029311 0.061765 -0.001722 5.37499 9.65934 2.45523 0.032435 -0.019856 -0.030428 5.54627 0.81586 10.35004 0.084384 -0.050172 0.242088 7.90330 1.93310 6.01566 -0.023182 0.065767 -0.032774 7.60856 1.95382 13.02491 -0.003006 0.003344 0.017116 6.27660 2.34148 2.54339 -0.003031 -0.009278 -0.037200 6.35765 3.19769 9.61702 0.058521 -0.048399 0.192169 8.50401 4.36893 6.64983 -0.003247 -0.109870 -0.089264 8.91009 4.19447 13.73542 -0.009739 -0.011198 -0.013851 9.43985 3.24281 4.36181 0.097241 -0.017929 -0.077976 9.16057 3.21527 11.41894 1.148309 -0.286672 -1.785865 6.91752 3.98328 4.56456 -0.073476 0.020720 -0.055979 6.81702 4.26195 12.05966 0.008212 0.006076 0.003108 7.33201 0.98390 8.43668 -0.099694 0.030765 0.062025 6.50435 0.96823 15.28050 -0.034967 0.017196 0.001707 4.89063 1.84584 7.92346 0.036887 0.015729 0.049081 3.84391 1.43968 15.54501 -0.037416 0.012207 -0.045256 5.33828 4.79881 2.48351 0.016628 0.009870 -0.050154 5.66636 5.67604 10.26968 -0.176943 0.025019 -0.316898 7.98832 6.81285 5.89714 -0.019024 0.074218 -0.068370 8.01701 7.00685 13.75289 -0.020995 0.048937 0.010166 6.31671 7.20436 2.52549 0.008188 -0.000462 -0.032160 6.25662 8.12866 9.63391 -0.010846 0.115147 -0.055406 8.60621 9.23844 6.60336 0.005495 -0.078313 -0.065324 8.61476 9.53815 13.91035 -0.011942 0.000094 0.004649 9.53717 8.16664 4.29089 0.095676 -0.003847 -0.076013 9.06503 8.10797 11.39279 -0.881006 0.209696 1.896078 7.01990 8.89665 4.49628 -0.083156 0.053004 -0.079296 6.69472 8.85560 12.17172 -0.007557 0.014853 -0.006605 7.50172 6.09504 8.43550 0.004049 -0.017275 -0.030419 6.54373 5.58666 15.58481 0.006517 -0.022317 -0.017460 5.00684 6.67406 7.83667 -0.033160 0.014807 -0.084331 3.89073 6.02612 15.78585 -0.029544 0.078347 0.054021 5.45973 3.29236 16.41116 0.093816 0.012318 0.062886 5.30083 2.70903 13.76217 -0.002726 -0.005448 0.020764 8.11308 7.63220 16.38952 0.015077 0.020945 -0.013150 1.17711 3.56121 15.73823 0.030241 0.026004 -0.002399 1.54162 6.33950 14.56374 -0.057477 0.006842 -0.034287 7.38825 4.23400 17.82193 0.164992 -0.063872 0.077843 5.11081 5.56150 17.93751 0.108048 -0.083390 0.281027 0.94317 1.12583 2.52410 -0.000669 -0.005140 0.006121 1.88421 2.93589 1.71068 0.006953 -0.012183 0.020434 0.87289 5.99837 2.57787 -0.000372 -0.008139 0.011581 1.98471 7.71363 1.67129 0.001238 -0.009580 0.035163 5.71013 0.85173 2.54231 0.001245 -0.014636 -0.011670 6.65283 2.60701 1.68821 0.002076 -0.006491 0.025990 5.71277 5.72099 2.54868 0.005568 -0.006930 0.008950 6.70632 7.45709 1.67235 0.007995 -0.011908 0.031669 5.97839 2.26860 13.19998 -0.023665 0.021014 0.019829 0.79249 0.17844 14.48643 -0.010042 -0.001465 -0.001677 7.50706 8.38734 16.29842 0.025246 0.011385 0.030043 1.42184 2.61185 15.75920 0.008093 0.001354 0.000178 1.03272 6.02395 15.33720 -0.024991 0.004771 -0.009967 8.07972 4.90223 17.96004 0.056760 -0.030744 0.004585 5.37377 5.43569 18.86912 -0.031944 0.014844 -0.201274 3.62193 6.65144 16.47584 0.026992 -0.075164 -0.084741 ----------------------------------------------------------------------------------- total drift: -0.026085 -0.029467 0.027352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5846160420 eV energy without entropy= -846.7336860700 energy(sigma->0) = -846.63430605 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.985 0.502 2.117 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.993 0.508 2.133 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.974 0.508 2.102 14 0.629 1.003 0.531 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.132 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 0.618 0.933 0.457 2.007 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.913 29 0.622 0.951 0.469 2.043 30 0.625 0.973 0.492 2.090 31 0.622 0.953 0.472 2.047 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.976 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.997 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.003 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.202 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.990 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 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 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.950 0.006 4.198 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 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.951 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.243 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 2.962 0.004 4.194 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.948 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.241 2.977 0.010 4.227 95 1.229 3.001 0.005 4.234 96 1.247 2.976 0.011 4.234 97 1.244 2.953 0.011 4.208 98 1.247 2.956 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.245 2.956 0.011 4.211 101 1.248 2.944 0.011 4.203 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.159 116 0.153 0.006 0.000 0.159 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.15 239.31 16.12 363.57 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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): 1095.446 User time (sec): 902.239 System time (sec): 193.207 Elapsed time (sec): 1096.178 Maximum memory used (kb): 945156. Average memory used (kb): N/A Minor page faults: 324009 Major page faults: 0 Voluntary context switches: 24905