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 16:21:09 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 0.610- 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 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.64 99 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 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 0.123 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 1.57 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 0.815 0.658 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 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 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 1.66 92 1.66 101 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.306 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 0.353 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 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 0.372 0.688 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 0.180 0.869 0.520- 14 1.63 12 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.933 0.546 0.677- 29 1.68 24 1.68 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 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.431 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 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 0.667 0.100 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.720 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 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 0.619 0.673- 117 0.97 10 1.63 95 0.562 0.337 0.701- 30 1.61 31 1.64 96 0.544 0.278 0.588- 110 0.98 30 1.65 97 0.833 0.784 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.157 0.651 0.621- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.570 0.766- 116 0.97 31 1.66 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 0.233 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.771 0.861 0.696- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.106 0.619 0.655- 99 0.98 115 0.830 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.97 117 0.371 0.681 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 0.303785020 0.089941720 0.609509660 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340502460 0.351004140 0.537227090 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316029120 0.598732070 0.613790340 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338870960 0.842112620 0.538587770 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811416970 0.123081140 0.617097940 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831561480 0.353949620 0.536193310 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814742170 0.658346810 0.653562710 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834121200 0.856535590 0.545389130 0.964035420 0.389417910 0.650592760 0.543214970 0.218983430 0.653496810 0.625311720 0.483919610 0.722102070 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306480230 0.189236550 0.552985750 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353013140 0.442764830 0.595328020 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191312820 0.406150650 0.514586980 0.260968990 0.073721060 0.356579720 0.150437720 0.075390580 0.636867680 0.007642540 0.148162020 0.336411780 0.895827900 0.232336410 0.657916250 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.372150390 0.688357530 0.559501520 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372080840 0.944113090 0.591842910 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180185210 0.868780780 0.519957420 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932648960 0.545871700 0.677350980 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780543180 0.200866230 0.556124240 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914401310 0.430663230 0.586282180 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699668100 0.437513130 0.514755270 0.752439570 0.100971920 0.360115750 0.667039590 0.099697110 0.652380140 0.501895550 0.189427200 0.338209490 0.393859610 0.148625810 0.663438800 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822105890 0.719533590 0.587266470 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883188180 0.979006950 0.593959120 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687034920 0.908906760 0.519557030 0.769855280 0.625497020 0.360065400 0.672305090 0.573375970 0.665198540 0.513820880 0.684917630 0.334504850 0.399357900 0.618615410 0.673319950 0.561881390 0.337208980 0.700778730 0.543531270 0.278287320 0.587550830 0.833482630 0.784051600 0.699607820 0.120911760 0.366098010 0.671678120 0.157156750 0.650510330 0.621298260 0.758867830 0.434745190 0.760833500 0.523926370 0.570044290 0.766234260 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 0.613032400 0.233154740 0.563559480 0.081021450 0.018229650 0.618334190 0.770964280 0.861352080 0.696070630 0.145979680 0.268712860 0.672696080 0.105560750 0.618508730 0.654571960 0.829940040 0.503138650 0.766735830 0.551917530 0.557955680 0.805580930 0.371480770 0.681417610 0.703212470 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 0.30378502 0.08994172 0.60950966 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34050246 0.35100414 0.53722709 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31602912 0.59873207 0.61379034 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33887096 0.84211262 0.53858777 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81141697 0.12308114 0.61709794 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83156148 0.35394962 0.53619331 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81474217 0.65834681 0.65356271 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83412120 0.85653559 0.54538913 0.96403542 0.38941791 0.65059276 0.54321497 0.21898343 0.65349681 0.62531172 0.48391961 0.72210207 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30648023 0.18923655 0.55298575 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35301314 0.44276483 0.59532802 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19131282 0.40615065 0.51458698 0.26096899 0.07372106 0.35657972 0.15043772 0.07539058 0.63686768 0.00764254 0.14816202 0.33641178 0.89582790 0.23233641 0.65791625 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37215039 0.68835753 0.55950152 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37208084 0.94411309 0.59184291 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18018521 0.86878078 0.51995742 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93264896 0.54587170 0.67735098 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78054318 0.20086623 0.55612424 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91440131 0.43066323 0.58628218 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69966810 0.43751313 0.51475527 0.75243957 0.10097192 0.36011575 0.66703959 0.09969711 0.65238014 0.50189555 0.18942720 0.33820949 0.39385961 0.14862581 0.66343880 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82210589 0.71953359 0.58726647 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88318818 0.97900695 0.59395912 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68703492 0.90890676 0.51955703 0.76985528 0.62549702 0.36006540 0.67230509 0.57337597 0.66519854 0.51382088 0.68491763 0.33450485 0.39935790 0.61861541 0.67331995 0.56188139 0.33720898 0.70077873 0.54353127 0.27828732 0.58755083 0.83348263 0.78405160 0.69960782 0.12091176 0.36609801 0.67167812 0.15715675 0.65051033 0.62129826 0.75886783 0.43474519 0.76083350 0.52392637 0.57004429 0.76623426 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 0.61303240 0.23315474 0.56355948 0.08102145 0.01822965 0.61833419 0.77096428 0.86135208 0.69607063 0.14597968 0.26871286 0.67269608 0.10556075 0.61850873 0.65457196 0.82994004 0.50313865 0.76673583 0.55191753 0.55795568 0.80558093 0.37148077 0.68141761 0.70321247 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96017845 0.87642090 14.27939727 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31796493 3.42029666 12.58598435 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07948887 5.83423688 14.37968367 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30206707 8.20581485 12.61786193 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90670661 1.19934201 14.45717307 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10300116 3.44899836 12.56176528 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93910842 6.41514199 15.31145803 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12794389 8.34635688 12.77720201 9.39386962 3.79461273 15.24187899 5.29326050 2.13384462 15.30991415 6.09323750 4.71546753 16.91717622 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98644143 1.84398150 12.95517320 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43987300 4.31444219 13.94715435 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86421334 3.95766190 12.05557910 2.54296535 0.71836160 8.35383557 1.46591328 0.73462994 14.92033221 0.07447136 1.44373813 7.88134753 8.72923372 2.26396033 15.41345137 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.62635249 6.70757605 13.10782257 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62567477 9.19974007 13.86550631 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75578235 8.46567793 12.18139605 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08802991 5.31914852 15.86876201 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60586252 1.95730482 13.02870073 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91021897 4.19652033 13.73523130 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81778986 4.26326794 12.05952174 7.33201195 0.98390270 8.43667655 6.49984722 0.97148054 15.28375316 4.89063085 1.84583925 7.92346370 3.83789407 1.44825745 15.54283191 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01086287 7.01136555 13.75829093 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60606825 9.53975700 13.91508420 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69468811 8.85667832 12.17201584 7.50171620 6.09504312 8.43549697 6.55115593 5.58715893 15.58405853 5.00683508 6.67405656 7.83667258 3.89147117 6.02798651 15.77432433 5.47515207 3.28587221 16.41761984 5.29634262 2.71172070 13.76495283 8.12172146 7.64004969 16.39018813 1.17820288 3.56737616 15.73586006 1.53138566 6.33878082 14.55557682 7.39465097 4.23629625 17.82456377 5.10530621 5.55469398 17.95109105 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 5.97358388 2.27193440 13.20289116 0.78949894 0.17763554 14.48613554 7.51252265 8.39329030 16.30731998 1.42247272 2.61842410 15.75970850 1.02861773 6.02694699 15.33510242 8.08720133 4.90274401 17.96284167 5.37806103 5.43689869 18.87289224 3.61982750 6.63995125 16.47463672 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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 1357 (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) : 0.4236436E+04 (-0.2386315E+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 = 46155.49278454 -Hartree energ DENC = -76261.19469808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91513703 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01296513 eigenvalues EBANDS = -1930.85005441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.43605062 eV energy without entropy = 4236.42308549 energy(sigma->0) = 4236.43172891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664238E+04 (-0.4564180E+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 = 46155.49278454 -Hartree energ DENC = -76261.19469808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91513703 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01042639 eigenvalues EBANDS = -6595.08508911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.80152282 eV energy without entropy = -427.81194921 energy(sigma->0) = -427.80499829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151351E+03 (-0.5129655E+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 = 46155.49278454 -Hartree energ DENC = -76261.19469808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91513703 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18911665 eigenvalues EBANDS = -7110.39891080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.93665426 eV energy without entropy = -943.12577091 energy(sigma->0) = -942.99969314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229609E+02 (-0.1225094E+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 = 46155.49278454 -Hartree energ DENC = -76261.19469808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91513703 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19327746 eigenvalues EBANDS = -7122.69916107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.23274371 eV energy without entropy = -955.42602118 energy(sigma->0) = -955.29716953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4043109E+00 (-0.4037764E+00) number of electron 560.0000448 magnetization augmentation part 51.8796407 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 = 46155.49278454 -Hartree energ DENC = -76261.19469808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91513703 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19308139 eigenvalues EBANDS = -7123.10327590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63705461 eV energy without entropy = -955.83013600 energy(sigma->0) = -955.70141507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079925E+03 (-0.4714192E+02) number of electron 560.0000375 magnetization augmentation part 42.2399191 magnetization Broyden mixing: rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01 rms(prec ) = 0.37963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -77586.07609360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.76877442 PAW double counting = 45904.31265745 -45507.67712412 entropy T*S EENTRO = 0.06590167 eigenvalues EBANDS = -5750.24862381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64455247 eV energy without entropy = -847.71045414 energy(sigma->0) = -847.66651969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5652878E+00 (-0.1468613E+01) number of electron 560.0000373 magnetization augmentation part 41.5571363 magnetization Broyden mixing: rms(total) = 0.14765E+01 rms(broyden)= 0.14763E+01 rms(prec ) = 0.15068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 1.2841 1.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -77804.90533390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.91413780 PAW double counting = 65525.88168427 -65128.92379400 entropy T*S EENTRO = 0.10717974 eigenvalues EBANDS = -5542.36309409 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07926466 eV energy without entropy = -847.18644439 energy(sigma->0) = -847.11499124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.3434246E+00 (-0.1734311E+00) number of electron 560.0000376 magnetization augmentation part 41.7726470 magnetization Broyden mixing: rms(total) = 0.60572E+00 rms(broyden)= 0.60564E+00 rms(prec ) = 0.62434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 1.0728 1.0728 2.3597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -77919.94450215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95471068 PAW double counting = 75853.60835714 -75456.67875643 entropy T*S EENTRO = 0.05229623 eigenvalues EBANDS = -5430.93790104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73584004 eV energy without entropy = -846.78813627 energy(sigma->0) = -846.75327212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.9069382E-01 (-0.6736830E-01) number of electron 560.0000376 magnetization augmentation part 41.7023347 magnetization Broyden mixing: rms(total) = 0.14907E+00 rms(broyden)= 0.14878E+00 rms(prec ) = 0.16468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.4583 1.1298 1.1298 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78039.62496240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20701757 PAW double counting = 83007.30457012 -82610.93588482 entropy T*S EENTRO = 0.07838565 eigenvalues EBANDS = -5315.88422787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64514622 eV energy without entropy = -846.72353187 energy(sigma->0) = -846.67127477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.9195388E-02 (-0.1780219E-01) number of electron 560.0000376 magnetization augmentation part 41.6704480 magnetization Broyden mixing: rms(total) = 0.14741E+00 rms(broyden)= 0.14671E+00 rms(prec ) = 0.16938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 2.4857 1.2935 1.0505 0.8923 0.4579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78064.98037144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07862243 PAW double counting = 83191.24783444 -82794.88622569 entropy T*S EENTRO = 0.10824320 eigenvalues EBANDS = -5291.41400930 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63595083 eV energy without entropy = -846.74419403 energy(sigma->0) = -846.67203189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.3637893E-01 (-0.8253931E-02) number of electron 560.0000375 magnetization augmentation part 41.6638513 magnetization Broyden mixing: rms(total) = 0.10862E+00 rms(broyden)= 0.10796E+00 rms(prec ) = 0.12178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.5302 1.2372 1.0948 0.8170 0.8170 0.3612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78076.06168444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27037215 PAW double counting = 83084.42387209 -82688.02711179 entropy T*S EENTRO = 0.13252694 eigenvalues EBANDS = -5280.54750237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59957189 eV energy without entropy = -846.73209883 energy(sigma->0) = -846.64374754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) :-0.2925972E-02 (-0.7659203E-02) number of electron 560.0000376 magnetization augmentation part 41.6690116 magnetization Broyden mixing: rms(total) = 0.77357E-01 rms(broyden)= 0.76824E-01 rms(prec ) = 0.99167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 2.5427 1.7275 0.9964 0.9964 1.0120 0.3956 0.3956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78085.82357342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37068659 PAW double counting = 83077.90637603 -82681.48248559 entropy T*S EENTRO = 0.13081230 eigenvalues EBANDS = -5270.91426931 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60249787 eV energy without entropy = -846.73331016 energy(sigma->0) = -846.64610197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.1110788E-01 (-0.1296507E-01) number of electron 560.0000374 magnetization augmentation part 41.6712602 magnetization Broyden mixing: rms(total) = 0.91918E-01 rms(broyden)= 0.91272E-01 rms(prec ) = 0.11063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0401 2.5673 1.4938 1.0700 1.0700 1.0641 0.4053 0.4053 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78098.66192964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51559217 PAW double counting = 82765.10375654 -82368.61318262 entropy T*S EENTRO = 0.13919945 eigenvalues EBANDS = -5258.28478141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59138999 eV energy without entropy = -846.73058943 energy(sigma->0) = -846.63778980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) : 0.8196752E-02 (-0.4855337E-02) number of electron 560.0000375 magnetization augmentation part 41.6686517 magnetization Broyden mixing: rms(total) = 0.41094E-01 rms(broyden)= 0.40448E-01 rms(prec ) = 0.55926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.5211 2.2323 0.9507 0.9507 1.0051 1.0051 0.4439 0.4439 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78103.41548018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55519894 PAW double counting = 82789.28571887 -82392.79271053 entropy T*S EENTRO = 0.14169439 eigenvalues EBANDS = -5253.56757025 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58319323 eV energy without entropy = -846.72488762 energy(sigma->0) = -846.63042470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.9663802E-03 (-0.4329360E-02) number of electron 560.0000374 magnetization augmentation part 41.6679579 magnetization Broyden mixing: rms(total) = 0.50756E-01 rms(broyden)= 0.50345E-01 rms(prec ) = 0.67655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 2.5143 2.3120 1.0176 1.0176 1.0181 1.0181 0.6342 0.4584 0.4584 0.2216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78119.24219108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66781240 PAW double counting = 82536.53540397 -82139.98801320 entropy T*S EENTRO = 0.14704704 eigenvalues EBANDS = -5237.91224152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58222685 eV energy without entropy = -846.72927390 energy(sigma->0) = -846.63124254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3559926E-02 (-0.1090214E-02) number of electron 560.0000375 magnetization augmentation part 41.6647587 magnetization Broyden mixing: rms(total) = 0.23211E-01 rms(broyden)= 0.23136E-01 rms(prec ) = 0.32825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0904 2.5953 2.4669 1.1929 1.1929 1.0486 1.0486 0.6659 0.6659 0.4470 0.4470 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78126.72827824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71300519 PAW double counting = 82496.36656657 -82099.80573151 entropy T*S EENTRO = 0.14689594 eigenvalues EBANDS = -5230.48108041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57866693 eV energy without entropy = -846.72556287 energy(sigma->0) = -846.62763224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.7886963E-03 (-0.3408369E-03) number of electron 560.0000375 magnetization augmentation part 41.6659311 magnetization Broyden mixing: rms(total) = 0.14737E-01 rms(broyden)= 0.14689E-01 rms(prec ) = 0.21926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1009 2.7751 2.5355 1.2124 1.2124 1.0971 1.0971 0.7551 0.7551 0.6383 0.4546 0.4546 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78136.39329654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74737927 PAW double counting = 82468.53001447 -82071.95042417 entropy T*S EENTRO = 0.14795341 eigenvalues EBANDS = -5220.87103759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57945563 eV energy without entropy = -846.72740904 energy(sigma->0) = -846.62877343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1900744E-02 (-0.1783871E-03) number of electron 560.0000375 magnetization augmentation part 41.6669652 magnetization Broyden mixing: rms(total) = 0.86032E-02 rms(broyden)= 0.85342E-02 rms(prec ) = 0.13315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1549 3.2072 2.5601 1.3325 1.3325 1.3674 1.1057 0.7692 0.7692 0.7203 0.7203 0.4528 0.4528 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78145.28130862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77411111 PAW double counting = 82452.88202470 -82056.29146524 entropy T*S EENTRO = 0.14975754 eigenvalues EBANDS = -5212.02443138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58135637 eV energy without entropy = -846.73111391 energy(sigma->0) = -846.63127555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3826691E-02 (-0.1544004E-03) number of electron 560.0000375 magnetization augmentation part 41.6668704 magnetization Broyden mixing: rms(total) = 0.77201E-02 rms(broyden)= 0.76992E-02 rms(prec ) = 0.10416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 3.7466 2.5747 1.8574 1.2400 1.2400 1.0419 0.8347 0.8347 0.7326 0.7326 0.4529 0.4529 0.5326 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78154.46991808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80076701 PAW double counting = 82463.91314946 -82067.31950156 entropy T*S EENTRO = 0.15055625 eigenvalues EBANDS = -5202.87019167 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58518306 eV energy without entropy = -846.73573931 energy(sigma->0) = -846.63536848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2365780E-02 (-0.7765709E-04) number of electron 560.0000375 magnetization augmentation part 41.6664167 magnetization Broyden mixing: rms(total) = 0.55495E-02 rms(broyden)= 0.55247E-02 rms(prec ) = 0.69530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 3.8841 2.5909 2.0458 1.1323 1.1323 1.0449 1.0191 1.0191 0.7312 0.7312 0.2233 0.4540 0.4540 0.5663 0.5275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78159.14784961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81385142 PAW double counting = 82482.52605683 -82085.93396852 entropy T*S EENTRO = 0.15078694 eigenvalues EBANDS = -5198.20638142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58754884 eV energy without entropy = -846.73833578 energy(sigma->0) = -846.63781115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1430191E-02 (-0.2421874E-04) number of electron 560.0000375 magnetization augmentation part 41.6656807 magnetization Broyden mixing: rms(total) = 0.43076E-02 rms(broyden)= 0.43004E-02 rms(prec ) = 0.56045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 4.3294 2.6111 2.0306 1.3427 1.3427 1.0748 1.0748 1.1306 0.7744 0.7744 0.7236 0.4538 0.4538 0.5670 0.5670 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78161.46366846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82000847 PAW double counting = 82498.35986959 -82101.77081559 entropy T*S EENTRO = 0.15094948 eigenvalues EBANDS = -5195.89527805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58897903 eV energy without entropy = -846.73992851 energy(sigma->0) = -846.63929552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1824697E-02 (-0.1888264E-04) number of electron 560.0000375 magnetization augmentation part 41.6652919 magnetization Broyden mixing: rms(total) = 0.21933E-02 rms(broyden)= 0.21795E-02 rms(prec ) = 0.29391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 5.6783 2.6542 2.4351 1.6184 1.1532 1.1532 1.0165 1.0165 0.9712 0.9712 0.7225 0.7225 0.2233 0.4538 0.4538 0.5475 0.5475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78164.29526894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82569706 PAW double counting = 82510.77013201 -82114.18368873 entropy T*S EENTRO = 0.15115856 eigenvalues EBANDS = -5193.06878922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59080373 eV energy without entropy = -846.74196229 energy(sigma->0) = -846.64118991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.9650686E-03 (-0.6811237E-05) number of electron 560.0000375 magnetization augmentation part 41.6652579 magnetization Broyden mixing: rms(total) = 0.15880E-02 rms(broyden)= 0.15866E-02 rms(prec ) = 0.19226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 6.2240 2.7976 2.5602 1.3918 1.3918 1.3419 1.0468 1.0468 1.0984 0.7444 0.7444 0.7875 0.7875 0.2233 0.4538 0.4538 0.5552 0.5552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78165.98735082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82745236 PAW double counting = 82518.16288986 -82121.57795653 entropy T*S EENTRO = 0.15109651 eigenvalues EBANDS = -5191.37785571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59176880 eV energy without entropy = -846.74286530 energy(sigma->0) = -846.64213430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.3404808E-03 (-0.3518973E-05) number of electron 560.0000375 magnetization augmentation part 41.6653959 magnetization Broyden mixing: rms(total) = 0.12192E-02 rms(broyden)= 0.12147E-02 rms(prec ) = 0.15471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 6.7556 2.9200 2.5442 1.5482 1.4555 1.4555 1.0563 1.0563 1.0628 0.7519 0.7519 0.8515 0.8515 0.7836 0.2233 0.4538 0.4538 0.5527 0.5527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78166.34659537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82571381 PAW double counting = 82519.48152178 -82122.89710304 entropy T*S EENTRO = 0.15105753 eigenvalues EBANDS = -5191.01665952 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59210928 eV energy without entropy = -846.74316681 energy(sigma->0) = -846.64246179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2194501E-03 (-0.8376024E-06) number of electron 560.0000375 magnetization augmentation part 41.6654083 magnetization Broyden mixing: rms(total) = 0.60753E-03 rms(broyden)= 0.60579E-03 rms(prec ) = 0.79079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 7.3334 2.9483 2.4212 2.4212 1.3240 1.3240 1.0370 1.0370 1.0045 1.0045 1.0066 1.0066 0.7598 0.7598 0.7517 0.2233 0.4538 0.4538 0.5548 0.5548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78166.52758525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82498146 PAW double counting = 82517.24208841 -82120.65763376 entropy T*S EENTRO = 0.15100671 eigenvalues EBANDS = -5190.83514182 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59232873 eV energy without entropy = -846.74333544 energy(sigma->0) = -846.64266430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1262644E-03 (-0.6557501E-06) number of electron 560.0000375 magnetization augmentation part 41.6654154 magnetization Broyden mixing: rms(total) = 0.35013E-03 rms(broyden)= 0.34627E-03 rms(prec ) = 0.46073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 7.7360 3.3878 2.5438 2.1151 2.1151 1.2333 1.2333 1.0219 1.0219 1.0595 1.0595 0.8817 0.8817 0.7511 0.7511 0.2233 0.7313 0.4538 0.4538 0.5546 0.5546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78166.63177047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82483827 PAW double counting = 82514.73274497 -82118.14794044 entropy T*S EENTRO = 0.15095370 eigenvalues EBANDS = -5190.73123655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59245499 eV energy without entropy = -846.74340869 energy(sigma->0) = -846.64277289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6474473E-04 (-0.4544724E-06) number of electron 560.0000375 magnetization augmentation part 41.6654355 magnetization Broyden mixing: rms(total) = 0.25367E-03 rms(broyden)= 0.25212E-03 rms(prec ) = 0.34363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 7.8600 3.9248 2.6556 2.2703 2.2665 1.3162 1.3162 1.0680 1.0680 1.0354 1.0354 0.8944 0.8944 0.7577 0.7577 0.2233 0.7481 0.7481 0.4538 0.4538 0.5552 0.5552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78166.63065221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82448986 PAW double counting = 82515.05727260 -82118.47242592 entropy T*S EENTRO = 0.15086836 eigenvalues EBANDS = -5190.73202796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59251974 eV energy without entropy = -846.74338809 energy(sigma->0) = -846.64280919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1842195E-04 (-0.3525801E-06) number of electron 560.0000375 magnetization augmentation part 41.6654360 magnetization Broyden mixing: rms(total) = 0.19986E-03 rms(broyden)= 0.19932E-03 rms(prec ) = 0.22993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 7.8613 4.1644 2.6250 2.5095 2.1639 1.3380 1.3380 1.0741 1.0741 1.0270 1.0270 0.9141 0.9141 0.7528 0.7528 0.2233 0.4538 0.4538 0.6940 0.6940 0.5558 0.5558 0.6078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78166.62720958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82463295 PAW double counting = 82514.59272130 -82118.00774745 entropy T*S EENTRO = 0.15085363 eigenvalues EBANDS = -5190.73574453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59253816 eV energy without entropy = -846.74339179 energy(sigma->0) = -846.64282270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3861802E-05 (-0.9553760E-07) number of electron 560.0000375 magnetization augmentation part 41.6654360 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.49278454 -Hartree energ DENC = -78166.61987978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82469130 PAW double counting = 82514.40157425 -82117.81656974 entropy T*S EENTRO = 0.15083922 eigenvalues EBANDS = -5190.74315279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59254202 eV energy without entropy = -846.74338124 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 57549.43467 57693.33093-69087.46193 27.24638 287.01804 -219.10493 Hartree 67682.82641 67421.61457-56937.86139 35.66585 280.94020 -104.44499 E(xc) -2611.27429 -2609.18202 -2610.95250 0.89150 -0.08051 -0.50322 Local ************************118132.99772 -37.96478 -569.73286 283.60889 n-local -802.12555 -794.23040 -778.27144 -8.80835 -1.22981 -2.16954 augment 337.18864 330.66795 328.82002 -0.48345 0.27783 2.70797 Kinetic 10563.80167 10459.14016 10427.66617 -9.79437 3.05896 41.02603 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3102840 -25.0303192 -41.4661644 6.7527807 0.2518585 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-.921E+02 -.852E+02 0.474E+02 0.497E-12 0.114E-12 0.250E-11 0.920E+02 0.851E+02 -.474E+02 0.169E-02 -.202E-02 0.451E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.036148 0.025006 0.027230 3.58065 1.22216 7.20237 -0.056255 -0.052718 0.028371 2.96018 0.87642 14.27940 0.011239 -0.001365 0.011385 0.91763 3.88766 3.51309 -0.024526 -0.007962 0.092817 0.84938 3.73618 10.84339 -0.216071 0.289877 -0.636862 3.36384 3.62790 5.36278 0.018823 0.007640 0.076498 3.31796 3.42030 12.58598 0.032456 0.050411 0.002416 1.19462 6.16473 8.95528 -0.035566 -0.145896 0.110119 3.63807 6.09720 7.19090 0.026859 0.019370 0.110733 3.07949 5.83424 14.37968 0.019932 0.022359 -0.005424 1.04515 8.74535 3.44062 0.021938 -0.006855 0.099991 0.79931 8.55019 10.86674 0.198745 -0.043664 -0.058766 3.44327 8.50887 5.35962 -0.006389 -0.042411 0.108211 3.30207 8.20581 12.61786 0.043605 -0.035690 -0.031113 6.02722 1.70194 9.06670 0.054636 -0.089602 -0.216068 8.41137 0.97806 7.22696 0.065019 0.003608 0.012911 7.90671 1.19934 14.45717 0.011033 0.018606 0.027326 5.75312 3.60997 3.48643 0.011994 0.015506 0.092732 5.78579 4.15253 10.80634 -0.185977 0.879054 -0.300566 8.19149 3.40094 5.38287 0.024032 0.005273 0.093323 8.10300 3.44900 12.56177 0.008708 0.054153 0.040598 6.09912 6.62892 9.02959 -0.065940 -0.058184 0.130015 8.47371 5.90592 7.15372 -0.009991 0.034471 0.088782 7.93911 6.41514 15.31146 -0.017200 0.043670 0.016664 5.82431 8.48726 3.46446 -0.003064 0.013999 0.093199 5.68854 9.02657 10.85883 0.357843 -0.657259 0.551620 8.28989 8.29991 5.31138 0.006483 -0.008485 0.134570 8.12794 8.34636 12.77720 0.010288 0.021606 0.013488 9.39387 3.79461 15.24188 0.002356 0.024372 -0.034934 5.29326 2.13384 15.30991 0.010671 -0.011701 -0.013643 6.09324 4.71547 16.91718 0.002210 0.030094 0.101593 0.63546 0.18203 2.42785 -0.013500 -0.007511 -0.033232 0.73207 0.31376 10.27931 -0.122962 0.019767 -0.103457 2.87554 2.37976 6.29488 -0.006683 0.043773 -0.024502 2.98644 1.84398 12.95517 -0.005736 -0.011846 -0.010626 1.44258 2.65182 2.52740 0.006877 0.005420 -0.043648 1.45982 2.72874 9.72879 -0.024348 -0.077972 -0.037122 4.01271 4.80434 6.28263 0.006788 -0.111819 -0.062126 3.43987 4.31444 13.94715 -0.010210 -0.003580 0.017075 4.47080 3.04400 4.31939 0.059903 -0.023115 -0.055208 4.30768 3.68722 11.26732 -0.520432 -0.669249 1.361285 2.10813 4.27747 4.56105 -0.072461 0.018601 -0.059323 1.86421 3.95766 12.05558 0.003688 -0.007455 0.008393 2.54297 0.71836 8.35384 0.041370 -0.000338 -0.027412 1.46591 0.73463 14.92033 -0.005239 -0.006269 -0.003499 0.07447 1.44374 7.88135 -0.019545 0.028066 -0.043395 8.72923 2.26396 15.41345 -0.029370 -0.009386 -0.006831 0.43282 5.10407 2.57692 0.003181 -0.001541 -0.021219 0.62879 5.16990 10.11027 -0.215661 0.099995 -0.315109 2.94232 7.26556 6.29074 -0.023888 0.084722 -0.070816 3.62635 6.70758 13.10782 -0.038813 -0.010024 0.019970 1.55355 7.46494 2.50534 0.000585 -0.013645 -0.035527 1.34154 7.61766 9.66182 -0.027593 0.085605 0.062568 4.04763 9.70253 6.29233 0.017018 -0.064398 -0.047127 3.62567 9.19974 13.86551 -0.003232 0.004607 0.030891 4.58206 7.92083 4.35471 0.066363 0.007063 -0.047594 4.22387 8.51366 11.33720 0.420814 0.301658 -0.537729 2.21342 9.14452 4.50882 -0.072005 0.020233 -0.059975 1.75578 8.46568 12.18140 -0.035540 0.037723 -0.010507 2.63791 5.65983 8.40368 0.020271 0.019751 -0.054771 0.21787 6.29261 7.66720 0.004973 0.044470 -0.053314 9.08803 5.31915 15.86876 0.034399 -0.005576 0.003151 5.37499 9.65934 2.45523 0.032444 -0.019986 -0.030312 5.54627 0.81586 10.35004 0.084968 -0.043986 0.237566 7.90330 1.93310 6.01566 -0.023119 0.066344 -0.033943 7.60586 1.95730 13.02870 -0.012205 -0.012136 0.010141 6.27660 2.34148 2.54339 -0.003178 -0.009170 -0.036930 6.35765 3.19769 9.61702 0.058307 -0.048636 0.192972 8.50401 4.36893 6.64983 -0.002663 -0.110086 -0.089646 8.91022 4.19652 13.73523 -0.018149 -0.007374 0.005143 9.43985 3.24281 4.36181 0.097036 -0.017856 -0.078072 9.16057 3.21527 11.41894 1.136522 -0.295803 -1.774649 6.91752 3.98328 4.56456 -0.073296 0.020807 -0.056054 6.81779 4.26327 12.05952 -0.004450 -0.003510 -0.008247 7.33201 0.98390 8.43668 -0.097973 0.030966 0.059482 6.49985 0.97148 15.28375 0.004282 -0.019395 -0.012811 4.89063 1.84584 7.92346 0.035617 0.016001 0.047555 3.83789 1.44826 15.54283 -0.034157 -0.000729 -0.008329 5.33828 4.79881 2.48351 0.016575 0.009806 -0.050036 5.66636 5.67604 10.26968 -0.179664 0.021818 -0.318602 7.98832 6.81285 5.89714 -0.018754 0.074461 -0.069263 8.01086 7.01137 13.75829 0.019193 0.017567 -0.041506 6.31671 7.20436 2.52549 0.008113 -0.000348 -0.031923 6.25662 8.12866 9.63391 -0.010748 0.113250 -0.056877 8.60621 9.23844 6.60336 0.005969 -0.078810 -0.065727 8.60607 9.53976 13.91508 0.021281 -0.012110 -0.013917 9.53717 8.16664 4.29089 0.095410 -0.003829 -0.076145 9.06503 8.10797 11.39279 -0.920872 0.201394 1.950685 7.01990 8.89665 4.49628 -0.082915 0.053052 -0.079447 6.69469 8.85668 12.17202 -0.026189 0.006772 -0.024518 7.50172 6.09504 8.43550 0.006815 -0.018454 -0.033529 6.55116 5.58716 15.58406 -0.038972 -0.028950 0.083929 5.00684 6.67406 7.83667 -0.034862 0.013765 -0.086586 3.89147 6.02799 15.77432 -0.034519 0.057391 0.007497 5.47515 3.28587 16.41762 0.013770 0.066640 0.045654 5.29634 2.71172 13.76495 -0.015007 0.002104 0.008163 8.12172 7.64005 16.39019 0.009629 -0.006977 0.007189 1.17820 3.56738 15.73586 0.007325 0.026148 0.004135 1.53139 6.33878 14.55558 0.009703 -0.004179 -0.013415 7.39465 4.23630 17.82456 0.010600 -0.009727 -0.012274 5.10531 5.55469 17.95109 0.079491 -0.095347 -0.264439 0.94317 1.12583 2.52410 -0.000708 -0.005005 0.005935 1.88421 2.93589 1.71068 0.006960 -0.012362 0.019982 0.87289 5.99837 2.57787 -0.000327 -0.007951 0.011375 1.98471 7.71363 1.67129 0.001236 -0.009800 0.034764 5.71013 0.85173 2.54231 0.001227 -0.014384 -0.011842 6.65283 2.60701 1.68821 0.002070 -0.006676 0.025531 5.71277 5.72099 2.54868 0.005525 -0.006767 0.008781 6.70632 7.45709 1.67235 0.007998 -0.012134 0.031287 5.97358 2.27193 13.20289 -0.003277 0.020418 0.005049 0.78950 0.17764 14.48614 -0.013992 0.000925 -0.000636 7.51252 8.39329 16.30732 0.021045 0.009343 0.015110 1.42247 2.61842 15.75971 0.012743 -0.009306 0.001083 1.02862 6.02695 15.33510 -0.021940 0.010789 -0.020483 8.08720 4.90274 17.96284 0.054723 -0.005268 0.002232 5.37806 5.43690 18.87289 0.074317 -0.041424 0.150917 3.61983 6.63995 16.47464 0.010288 -0.056303 -0.078475 ----------------------------------------------------------------------------------- total drift: -0.019713 -0.014540 0.034932 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5925420195 eV energy without entropy= -846.7433812391 energy(sigma->0) = -846.64282176 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.996 0.530 2.149 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 0.631 0.991 0.506 2.128 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.122 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 2.131 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 0.618 0.934 0.459 2.011 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 0.886 0.428 1.912 29 0.622 0.949 0.467 2.038 30 0.625 0.974 0.494 2.094 31 0.620 0.946 0.465 2.032 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.236 2.975 0.006 4.217 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 2.996 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 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 1.240 2.990 0.007 4.236 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 2.986 0.007 4.234 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 2.997 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.952 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.005 4.199 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 2.966 0.006 4.212 93 1.230 3.008 0.005 4.243 94 1.240 2.976 0.010 4.226 95 1.229 3.002 0.005 4.235 96 1.247 2.977 0.011 4.234 97 1.244 2.954 0.011 4.208 98 1.247 2.956 0.011 4.213 99 1.245 2.957 0.010 4.213 100 1.245 2.953 0.011 4.209 101 1.247 2.946 0.011 4.205 102 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 0.160 116 0.155 0.006 0.000 0.162 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.15 239.30 16.11 363.56 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1095.634 User time (sec): 895.128 System time (sec): 200.506 Elapsed time (sec): 1095.879 Maximum memory used (kb): 944364. Average memory used (kb): N/A Minor page faults: 341228 Major page faults: 0 Voluntary context switches: 24279