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 12:17:15 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 78 1.64 35 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 0.317 0.599 0.614- 94 1.62 39 1.62 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 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 1.58 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 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 0.650- 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 1.63 101 1.64 92 1.66 100 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 0.189 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 0.151 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 0.373 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 0.180 0.868 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.932 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 1.58 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 0.667 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 0.148 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 0.719 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 0.619 0.674- 117 0.96 10 1.62 95 0.561 0.338 0.701- 30 1.61 31 1.63 96 0.544 0.278 0.587- 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 0.158 0.651 0.622- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.66 101 0.525 0.570 0.766- 116 0.96 31 1.64 102 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 0.563- 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 0.268 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 0.96 117 0.372 0.682 0.703- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304090450 0.089898610 0.609589150 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340805870 0.351452740 0.537263190 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316748730 0.598801050 0.614073770 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339268570 0.841733360 0.538573550 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811606060 0.122927330 0.617041220 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831572260 0.354048060 0.536229260 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814307490 0.658057260 0.653491850 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834181050 0.856572730 0.545371520 0.963988570 0.389114870 0.650488730 0.543404990 0.218873790 0.653385210 0.624704260 0.484032870 0.722156070 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306845190 0.189495790 0.553091870 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353395980 0.442860920 0.595455450 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191356790 0.406141540 0.514646110 0.260968990 0.073721060 0.356579720 0.150593730 0.075524600 0.636891990 0.007642540 0.148162020 0.336411780 0.895669310 0.232022570 0.657876850 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.373168420 0.688529430 0.559969790 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372104060 0.944123430 0.591849790 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180260000 0.868128930 0.519913210 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932000250 0.545130720 0.677429590 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780725440 0.200596620 0.556013590 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914400300 0.430412770 0.586247680 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699605460 0.437417510 0.514747920 0.752439570 0.100971920 0.360115750 0.667308940 0.099748400 0.652320310 0.501895550 0.189427200 0.338209490 0.394201930 0.147932390 0.663487810 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822461280 0.719293090 0.587098490 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883734150 0.978839980 0.593838680 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686941700 0.908846090 0.519513030 0.769855280 0.625497020 0.360065400 0.671745550 0.573230090 0.665287220 0.513820880 0.684917630 0.334504850 0.399044310 0.618626120 0.673583860 0.560852450 0.337960660 0.700635680 0.543878540 0.278094840 0.587450260 0.832908580 0.783585130 0.699569130 0.120828590 0.365705160 0.671746900 0.157821620 0.650545060 0.621537920 0.758554040 0.434619530 0.760825550 0.524739080 0.570068710 0.765942410 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 0.613339330 0.232879270 0.563480480 0.081230810 0.018244430 0.618330960 0.770580160 0.860897540 0.695816500 0.145945100 0.268262480 0.672685860 0.105833160 0.618319740 0.654664410 0.829332920 0.503278390 0.766685700 0.551391730 0.558043380 0.805127660 0.371715760 0.681820770 0.703140380 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 0.30409045 0.08989861 0.60958915 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34080587 0.35145274 0.53726319 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31674873 0.59880105 0.61407377 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33926857 0.84173336 0.53857355 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81160606 0.12292733 0.61704122 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83157226 0.35404806 0.53622926 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81430749 0.65805726 0.65349185 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83418105 0.85657273 0.54537152 0.96398857 0.38911487 0.65048873 0.54340499 0.21887379 0.65338521 0.62470426 0.48403287 0.72215607 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30684519 0.18949579 0.55309187 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35339598 0.44286092 0.59545545 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19135679 0.40614154 0.51464611 0.26096899 0.07372106 0.35657972 0.15059373 0.07552460 0.63689199 0.00764254 0.14816202 0.33641178 0.89566931 0.23202257 0.65787685 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37316842 0.68852943 0.55996979 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37210406 0.94412343 0.59184979 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18026000 0.86812893 0.51991321 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93200025 0.54513072 0.67742959 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78072544 0.20059662 0.55601359 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91440030 0.43041277 0.58624768 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69960546 0.43741751 0.51474792 0.75243957 0.10097192 0.36011575 0.66730894 0.09974840 0.65232031 0.50189555 0.18942720 0.33820949 0.39420193 0.14793239 0.66348781 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82246128 0.71929309 0.58709849 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88373415 0.97883998 0.59383868 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68694170 0.90884609 0.51951303 0.76985528 0.62549702 0.36006540 0.67174555 0.57323009 0.66528722 0.51382088 0.68491763 0.33450485 0.39904431 0.61862612 0.67358386 0.56085245 0.33796066 0.70063568 0.54387854 0.27809484 0.58745026 0.83290858 0.78358513 0.69956913 0.12082859 0.36570516 0.67174690 0.15782162 0.65054506 0.62153792 0.75855404 0.43461953 0.76082555 0.52473908 0.57006871 0.76594241 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 0.61333933 0.23287927 0.56348048 0.08123081 0.01824443 0.61833096 0.77058016 0.86089754 0.69581650 0.14594510 0.26826248 0.67268586 0.10583316 0.61831974 0.65466441 0.82933292 0.50327839 0.76668570 0.55139173 0.55804338 0.80512766 0.37171576 0.68182077 0.70314038 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96315465 0.87600082 14.28125954 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32092146 3.42466796 12.58683009 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.08650098 5.83490905 14.38632378 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30594151 8.20211921 12.61752879 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90854916 1.19784324 14.45584425 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10310620 3.44995759 12.56260751 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93487276 6.41232052 15.30979794 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12852709 8.34671878 12.77678945 9.39341310 3.79165981 15.23944181 5.29511211 2.13277625 15.30729962 6.08731821 4.71657118 16.91844132 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98999772 1.84650762 12.95765934 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44360352 4.31537852 13.95013974 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86464180 3.95757313 12.05696438 2.54296535 0.71836160 8.35383557 1.46743350 0.73593587 14.92090174 0.07447136 1.44373813 7.88134753 8.72768837 2.26090217 15.41252832 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.63627250 6.70925110 13.11879305 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62590103 9.19984082 13.86566749 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75651112 8.45932610 12.18036031 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08170868 5.31192818 15.87060366 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60763852 1.95467766 13.02610846 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91020913 4.19407976 13.73442305 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81717948 4.26233619 12.05934955 7.33201195 0.98390270 8.43667655 6.50247185 0.97198033 15.28235148 4.89063085 1.84583925 7.92346370 3.84122975 1.44150055 15.54398010 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01432590 7.00902204 13.75435555 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.61138835 9.53812999 13.91226257 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69377975 8.85608713 12.17098502 7.50171620 6.09504312 8.43549697 6.54570360 5.58573743 15.58613610 5.00683508 6.67405656 7.83667258 3.88841545 6.02809087 15.78050713 5.46512575 3.29319682 16.41426851 5.29972653 2.70984511 13.76259671 8.11612773 7.63550425 16.38928172 1.17739245 3.56354810 15.73747141 1.53786437 6.33911924 14.56119150 7.39159330 4.23507178 17.82437752 5.11322551 5.55493193 17.94425368 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 5.97657470 2.26925013 13.20104037 0.79153901 0.17777956 14.48605986 7.50877966 8.38886112 16.30136630 1.42213576 2.61403545 15.75946907 1.03127218 6.02510541 15.33726830 8.08128536 4.90410568 17.96166724 5.37293746 5.43775327 18.86227318 3.62211731 6.64387977 16.47294782 -------------------------------------------------------------------------------------------------------- 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 426157. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12091. 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 1354 Maximum index for augmentation-charges 1356 (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) : 0.4237075E+04 (-0.2386405E+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 = 46157.33407627 -Hartree energ DENC = -76261.75074427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96964953 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01270305 eigenvalues EBANDS = -1931.55099831 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.07460269 eV energy without entropy = 4237.06189963 energy(sigma->0) = 4237.07036834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664894E+04 (-0.4564942E+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 = 46157.33407627 -Hartree energ DENC = -76261.75074427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96964953 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01036779 eigenvalues EBANDS = -6596.44297748 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.81971175 eV energy without entropy = -427.83007954 energy(sigma->0) = -427.82316768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151635E+03 (-0.5129948E+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 = 46157.33407627 -Hartree energ DENC = -76261.75074427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96964953 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18140136 eigenvalues EBANDS = -7111.77750865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.98320935 eV energy without entropy = -943.16461071 energy(sigma->0) = -943.04367647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229398E+02 (-0.1224888E+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 = 46157.33407627 -Hartree energ DENC = -76261.75074427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96964953 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18534649 eigenvalues EBANDS = -7124.07543022 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.27718579 eV energy without entropy = -955.46253228 energy(sigma->0) = -955.33896796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4043914E+00 (-0.4038710E+00) number of electron 560.0000435 magnetization augmentation part 51.8854791 magnetization Broyden mixing: rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01 rms(prec ) = 0.84398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -76261.75074427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96964953 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18514329 eigenvalues EBANDS = -7124.47961843 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.68157720 eV energy without entropy = -955.86672049 energy(sigma->0) = -955.74329163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080373E+03 (-0.4716716E+02) number of electron 560.0000363 magnetization augmentation part 42.2457847 magnetization Broyden mixing: rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01 rms(prec ) = 0.37977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -77585.66365685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.84416754 PAW double counting = 45914.49176822 -45517.86779433 entropy T*S EENTRO = 0.06495862 eigenvalues EBANDS = -5752.56493184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64424138 eV energy without entropy = -847.70920000 energy(sigma->0) = -847.66589425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5707870E+00 (-0.1467530E+01) number of electron 560.0000360 magnetization augmentation part 41.5629906 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 = 46157.33407627 -Hartree energ DENC = -77804.96335578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.00355937 PAW double counting = 65555.57173761 -65158.63153408 entropy T*S EENTRO = 0.10611486 eigenvalues EBANDS = -5544.21122365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07345440 eV energy without entropy = -847.17956926 energy(sigma->0) = -847.10882602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.3446217E+00 (-0.1750485E+00) number of electron 560.0000364 magnetization augmentation part 41.7782342 magnetization Broyden mixing: rms(total) = 0.60524E+00 rms(broyden)= 0.60516E+00 rms(prec ) = 0.62388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 1.0732 1.0732 2.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -77920.02285484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.05032328 PAW double counting = 75884.56224477 -75487.65349537 entropy T*S EENTRO = 0.04961714 eigenvalues EBANDS = -5432.76591496 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72883271 eV energy without entropy = -846.77844985 energy(sigma->0) = -846.74537176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.9237846E-01 (-0.6689963E-01) number of electron 560.0000364 magnetization augmentation part 41.7072822 magnetization Broyden mixing: rms(total) = 0.14390E+00 rms(broyden)= 0.14365E+00 rms(prec ) = 0.15901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 2.4616 1.1330 1.1330 0.8654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78040.49695458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.30589288 PAW double counting = 83038.23249249 -82641.88773135 entropy T*S EENTRO = 0.07192327 eigenvalues EBANDS = -5316.91332423 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63645425 eV energy without entropy = -846.70837752 energy(sigma->0) = -846.66042868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4778276E-02 (-0.1655289E-01) number of electron 560.0000364 magnetization augmentation part 41.6749655 magnetization Broyden mixing: rms(total) = 0.13813E+00 rms(broyden)= 0.13751E+00 rms(prec ) = 0.15737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 2.4912 1.2903 1.0531 0.8774 0.4840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78066.63886932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19568030 PAW double counting = 83224.97119742 -82828.63241358 entropy T*S EENTRO = 0.09646234 eigenvalues EBANDS = -5291.67498040 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63167598 eV energy without entropy = -846.72813832 energy(sigma->0) = -846.66383009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.4035964E-01 (-0.4677980E-02) number of electron 560.0000364 magnetization augmentation part 41.6688259 magnetization Broyden mixing: rms(total) = 0.82094E-01 rms(broyden)= 0.81647E-01 rms(prec ) = 0.94820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 2.5207 1.3930 1.0486 0.9034 0.9034 0.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78077.83535280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37815861 PAW double counting = 83129.19500417 -82732.82062172 entropy T*S EENTRO = 0.12791007 eigenvalues EBANDS = -5280.68766193 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59131634 eV energy without entropy = -846.71922641 energy(sigma->0) = -846.63395303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.6987739E-02 (-0.7084122E-02) number of electron 560.0000362 magnetization augmentation part 41.6749260 magnetization Broyden mixing: rms(total) = 0.69583E-01 rms(broyden)= 0.69363E-01 rms(prec ) = 0.80177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1582 2.5652 1.1455 1.1455 1.2749 1.1002 0.4382 0.4382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78090.01955767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49948126 PAW double counting = 82960.30987398 -82563.88143518 entropy T*S EENTRO = 0.13339912 eigenvalues EBANDS = -5268.67733737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58432860 eV energy without entropy = -846.71772772 energy(sigma->0) = -846.62879497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.3329031E-02 (-0.5543751E-02) number of electron 560.0000364 magnetization augmentation part 41.6753622 magnetization Broyden mixing: rms(total) = 0.58010E-01 rms(broyden)= 0.57713E-01 rms(prec ) = 0.76394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 2.5539 2.0286 1.0328 1.0328 0.9836 0.4940 0.4689 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78101.28077400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61192761 PAW double counting = 82891.90808754 -82495.44831030 entropy T*S EENTRO = 0.13805487 eigenvalues EBANDS = -5257.56123255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58099957 eV energy without entropy = -846.71905444 energy(sigma->0) = -846.62701786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1912989E-02 (-0.9196618E-02) number of electron 560.0000362 magnetization augmentation part 41.6750706 magnetization Broyden mixing: rms(total) = 0.70167E-01 rms(broyden)= 0.69466E-01 rms(prec ) = 0.90941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 2.5534 2.0351 1.0390 1.0390 0.9825 0.9825 0.4730 0.4730 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78110.32348093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69636034 PAW double counting = 82672.98706299 -82276.48493377 entropy T*S EENTRO = 0.14243853 eigenvalues EBANDS = -5248.64778100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57908658 eV energy without entropy = -846.72152511 energy(sigma->0) = -846.62656609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.7145806E-02 (-0.1189957E-02) number of electron 560.0000362 magnetization augmentation part 41.6710845 magnetization Broyden mixing: rms(total) = 0.34530E-01 rms(broyden)= 0.34461E-01 rms(prec ) = 0.45721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 2.5261 2.3954 1.1119 1.1119 1.0385 1.0385 0.4987 0.4651 0.4651 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78119.29730703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76066058 PAW double counting = 82605.70286180 -82209.18504807 entropy T*S EENTRO = 0.14337184 eigenvalues EBANDS = -5239.74772715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57194077 eV energy without entropy = -846.71531261 energy(sigma->0) = -846.61973139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2669554E-03 (-0.6224818E-03) number of electron 560.0000362 magnetization augmentation part 41.6707540 magnetization Broyden mixing: rms(total) = 0.33608E-01 rms(broyden)= 0.33580E-01 rms(prec ) = 0.45516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 2.6279 2.5943 1.2094 1.2094 1.0700 1.0700 0.6920 0.5630 0.4453 0.4453 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78128.64693894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81150986 PAW double counting = 82525.48082973 -82128.94014032 entropy T*S EENTRO = 0.14529910 eigenvalues EBANDS = -5230.47401441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57220773 eV energy without entropy = -846.71750682 energy(sigma->0) = -846.62064076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.2424502E-03 (-0.4506651E-03) number of electron 560.0000363 magnetization augmentation part 41.6716566 magnetization Broyden mixing: rms(total) = 0.12667E-01 rms(broyden)= 0.12430E-01 rms(prec ) = 0.18612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 2.7968 2.5468 1.2259 1.2259 1.1241 1.1241 0.8302 0.8302 0.4739 0.4739 0.4323 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78140.11113563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85233087 PAW double counting = 82478.09008932 -82081.52692536 entropy T*S EENTRO = 0.14665231 eigenvalues EBANDS = -5219.07422405 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57196528 eV energy without entropy = -846.71861759 energy(sigma->0) = -846.62084938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2150235E-02 (-0.2372903E-03) number of electron 560.0000363 magnetization augmentation part 41.6728092 magnetization Broyden mixing: rms(total) = 0.94463E-02 rms(broyden)= 0.93831E-02 rms(prec ) = 0.13707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 3.1028 2.5690 1.3774 1.3774 1.2728 1.1336 0.8696 0.8696 0.6699 0.4599 0.4599 0.4207 0.2210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78147.25855454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87071335 PAW double counting = 82486.68735180 -82090.11907853 entropy T*S EENTRO = 0.14804677 eigenvalues EBANDS = -5211.95384163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57411551 eV energy without entropy = -846.72216228 energy(sigma->0) = -846.62346443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3308693E-02 (-0.1005649E-03) number of electron 560.0000363 magnetization augmentation part 41.6723935 magnetization Broyden mixing: rms(total) = 0.86224E-02 rms(broyden)= 0.86158E-02 rms(prec ) = 0.12184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2024 3.7507 2.5913 1.9985 1.2100 1.2100 1.0453 0.9760 0.9760 0.8363 0.6588 0.4678 0.4678 0.4238 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78155.20753121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89700133 PAW double counting = 82502.36047379 -82105.78966688 entropy T*S EENTRO = 0.14880586 eigenvalues EBANDS = -5204.03775435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57742420 eV energy without entropy = -846.72623006 energy(sigma->0) = -846.62702616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3138563E-02 (-0.9931621E-04) number of electron 560.0000363 magnetization augmentation part 41.6714856 magnetization Broyden mixing: rms(total) = 0.57593E-02 rms(broyden)= 0.56883E-02 rms(prec ) = 0.73380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 3.9782 2.5907 2.2759 1.2245 1.2245 1.0538 1.0538 1.0385 0.7858 0.7858 0.5903 0.4712 0.4712 0.4243 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78161.49417898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91552398 PAW double counting = 82532.22336922 -82135.65462405 entropy T*S EENTRO = 0.14897569 eigenvalues EBANDS = -5197.77087590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58056277 eV energy without entropy = -846.72953846 energy(sigma->0) = -846.63022133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1603708E-02 (-0.4783098E-04) number of electron 560.0000363 magnetization augmentation part 41.6709423 magnetization Broyden mixing: rms(total) = 0.63662E-02 rms(broyden)= 0.63502E-02 rms(prec ) = 0.81089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 4.4846 2.6109 2.2839 1.2588 1.2588 1.1404 1.1182 1.1182 0.7704 0.7704 0.6477 0.6477 0.4704 0.4704 0.4245 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78164.23250225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92205188 PAW double counting = 82548.26039437 -82151.69450728 entropy T*S EENTRO = 0.14940155 eigenvalues EBANDS = -5195.03825201 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58216648 eV energy without entropy = -846.73156802 energy(sigma->0) = -846.63196699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1162919E-02 (-0.1797348E-04) number of electron 560.0000363 magnetization augmentation part 41.6706869 magnetization Broyden mixing: rms(total) = 0.27845E-02 rms(broyden)= 0.27629E-02 rms(prec ) = 0.34701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 5.3421 2.6263 2.3746 1.2421 1.2009 1.2009 1.0636 1.0636 0.9935 0.9935 0.7547 0.7547 0.5701 0.4708 0.4708 0.4249 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78166.08121177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92501741 PAW double counting = 82552.85382770 -82156.28968937 entropy T*S EENTRO = 0.14957755 eigenvalues EBANDS = -5193.19209818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58332939 eV energy without entropy = -846.73290694 energy(sigma->0) = -846.63318858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.7382895E-03 (-0.9165231E-05) number of electron 560.0000363 magnetization augmentation part 41.6708111 magnetization Broyden mixing: rms(total) = 0.16722E-02 rms(broyden)= 0.16584E-02 rms(prec ) = 0.21085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 6.1014 2.7935 2.5036 1.5658 1.3119 1.3119 1.0490 1.0490 1.0025 1.0025 0.7738 0.7738 0.5830 0.5830 0.4709 0.4709 0.4248 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78167.21903673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92474221 PAW double counting = 82555.49722722 -82158.93384613 entropy T*S EENTRO = 0.14948158 eigenvalues EBANDS = -5192.05388310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58406768 eV energy without entropy = -846.73354927 energy(sigma->0) = -846.63389488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.4927016E-03 (-0.3304522E-05) number of electron 560.0000363 magnetization augmentation part 41.6708506 magnetization Broyden mixing: rms(total) = 0.93262E-03 rms(broyden)= 0.92864E-03 rms(prec ) = 0.12115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 7.1054 3.0309 2.5809 1.9299 1.1456 1.1456 1.2159 1.2159 1.1714 0.9132 0.9132 0.7733 0.7733 0.6250 0.4709 0.4709 0.5535 0.4248 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78167.81650043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92313186 PAW double counting = 82557.60888008 -82161.04651732 entropy T*S EENTRO = 0.14940036 eigenvalues EBANDS = -5191.45420219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58456039 eV energy without entropy = -846.73396074 energy(sigma->0) = -846.63436051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2966082E-03 (-0.1662461E-05) number of electron 560.0000363 magnetization augmentation part 41.6709466 magnetization Broyden mixing: rms(total) = 0.66484E-03 rms(broyden)= 0.66278E-03 rms(prec ) = 0.83568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 7.3849 3.0738 2.4570 2.4570 1.2913 1.2913 1.2064 0.9708 0.9708 1.0234 1.0234 0.8098 0.8098 0.8982 0.6074 0.5592 0.4709 0.4709 0.4248 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78168.10227933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92216638 PAW double counting = 82556.63813543 -82160.07593059 entropy T*S EENTRO = 0.14929740 eigenvalues EBANDS = -5191.16749354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58485699 eV energy without entropy = -846.73415439 energy(sigma->0) = -846.63462279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8925902E-04 (-0.1015474E-05) number of electron 560.0000363 magnetization augmentation part 41.6709061 magnetization Broyden mixing: rms(total) = 0.52790E-03 rms(broyden)= 0.52389E-03 rms(prec ) = 0.66360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 7.4374 3.1864 2.4130 2.4130 1.6554 1.2269 1.2269 1.0112 1.0112 1.0377 1.0377 0.8087 0.8087 0.7625 0.7625 0.2211 0.4710 0.4710 0.4247 0.5671 0.5671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78168.17792969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92270231 PAW double counting = 82554.26779613 -82157.70525871 entropy T*S EENTRO = 0.14928813 eigenvalues EBANDS = -5191.09279169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58494625 eV energy without entropy = -846.73423438 energy(sigma->0) = -846.63470896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4493686E-04 (-0.4144538E-06) number of electron 560.0000363 magnetization augmentation part 41.6709030 magnetization Broyden mixing: rms(total) = 0.26518E-03 rms(broyden)= 0.26349E-03 rms(prec ) = 0.33777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 7.7267 3.8472 2.5990 2.2988 2.2988 1.2604 1.2604 1.0797 1.0797 1.0442 1.0442 0.7962 0.7962 0.8862 0.8862 0.7912 0.2211 0.4710 0.4710 0.4247 0.5728 0.5728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78168.15202919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92256038 PAW double counting = 82554.18245903 -82157.61983951 entropy T*S EENTRO = 0.14922503 eigenvalues EBANDS = -5191.11861419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58499119 eV energy without entropy = -846.73421622 energy(sigma->0) = -846.63473287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3647751E-04 (-0.3327042E-06) number of electron 560.0000363 magnetization augmentation part 41.6708989 magnetization Broyden mixing: rms(total) = 0.17489E-03 rms(broyden)= 0.17444E-03 rms(prec ) = 0.22749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 7.8898 4.1726 2.6924 2.5325 2.0457 1.2635 1.2635 1.1306 1.1306 1.0598 1.0598 1.0718 0.7954 0.7954 0.8239 0.8239 0.8527 0.2211 0.4710 0.4710 0.4247 0.5731 0.5731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78168.15954570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92265201 PAW double counting = 82554.15969689 -82157.59695461 entropy T*S EENTRO = 0.14917852 eigenvalues EBANDS = -5191.11130203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58502767 eV energy without entropy = -846.73420618 energy(sigma->0) = -846.63475384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.5733840E-05 (-0.1329180E-06) number of electron 560.0000363 magnetization augmentation part 41.6708989 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46157.33407627 -Hartree energ DENC = -78168.16919645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92283381 PAW double counting = 82553.81537051 -82157.25254365 entropy T*S EENTRO = 0.14916358 eigenvalues EBANDS = -5191.10190846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58503340 eV energy without entropy = -846.73419698 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 57546.30596 57688.45420-69077.61516 24.57433 288.67121 -218.08731 Hartree 67682.26634 67417.77635-56931.84347 34.44022 281.44894 -101.99693 E(xc) -2611.38498 -2609.28248 -2611.07715 0.88882 -0.09105 -0.49980 Local ************************118117.75314 -34.07480 -571.78605 279.88175 n-local -802.36860 -794.43821 -778.10417 -8.83875 -1.07295 -2.30214 augment 337.25547 330.67324 328.81846 -0.48571 0.27767 2.72471 Kinetic 10564.83627 10459.34412 10428.00285 -9.73955 3.20127 41.27883 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.1576070 -24.8469140 -40.4683147 6.7645576 0.6490528 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-.916E+02 -.846E+02 0.488E+02 -.853E-13 0.853E-13 -.296E-11 0.915E+02 0.846E+02 -.488E+02 0.170E-02 -.182E-02 0.613E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.036864 0.028697 0.024995 3.58065 1.22216 7.20237 -0.060010 -0.053546 0.026663 2.96315 0.87600 14.28126 -0.052636 0.006099 -0.069585 0.91763 3.88766 3.51309 -0.025956 -0.007589 0.092757 0.84938 3.73618 10.84339 -0.189050 0.287641 -0.608854 3.36384 3.62790 5.36278 0.018212 0.007134 0.072466 3.32092 3.42467 12.58683 -0.036570 -0.030991 0.048703 1.19462 6.16473 8.95528 -0.037853 -0.135064 0.106859 3.63807 6.09720 7.19090 0.021306 0.017399 0.108229 3.08650 5.83491 14.38632 -0.093419 -0.020765 -0.087228 1.04515 8.74535 3.44062 0.020235 -0.006301 0.099982 0.79931 8.55019 10.86674 0.209997 -0.063070 -0.057250 3.44327 8.50887 5.35962 -0.006518 -0.041585 0.103725 3.30594 8.20212 12.61753 -0.068017 0.033568 0.050411 6.02722 1.70194 9.06670 0.057098 -0.092515 -0.223164 8.41137 0.97806 7.22696 0.069641 0.002861 0.008912 7.90855 1.19784 14.45584 0.028399 -0.014259 -0.037942 5.75312 3.60997 3.48643 0.012795 0.016343 0.092283 5.78579 4.15253 10.80634 -0.182370 0.874397 -0.322396 8.19149 3.40094 5.38287 0.024822 0.006400 0.092606 8.10311 3.44996 12.56261 -0.021633 -0.044359 -0.054643 6.09912 6.62892 9.02959 -0.058865 -0.055663 0.118093 8.47371 5.90592 7.15372 -0.004544 0.033657 0.084471 7.93487 6.41232 15.30980 -0.002529 -0.033491 0.001104 5.82431 8.48726 3.46446 -0.001967 0.015108 0.092800 5.68854 9.02657 10.85883 0.360705 -0.648342 0.524694 8.28989 8.29991 5.31138 0.007122 -0.007470 0.133690 8.12853 8.34672 12.77679 0.007371 0.002644 -0.026965 9.39341 3.79166 15.23944 0.034177 0.000810 0.059163 5.29511 2.13278 15.30730 -0.033927 0.068329 0.095698 6.08732 4.71657 16.91844 0.281807 -0.128162 -0.059631 0.63546 0.18203 2.42785 -0.013003 -0.007456 -0.033170 0.73207 0.31376 10.27931 -0.120080 0.016268 -0.093429 2.87554 2.37976 6.29488 -0.005806 0.043232 -0.022963 2.99000 1.84651 12.95766 -0.002978 0.001711 0.002217 1.44258 2.65182 2.52740 0.007324 0.005269 -0.043840 1.45982 2.72874 9.72879 -0.023586 -0.075641 -0.032949 4.01271 4.80434 6.28263 0.007766 -0.110052 -0.060131 3.44360 4.31538 13.95014 -0.003346 -0.004567 0.004131 4.47080 3.04400 4.31939 0.059090 -0.023237 -0.053773 4.30768 3.68722 11.26732 -0.497249 -0.647740 1.340002 2.10813 4.27747 4.56105 -0.071148 0.018552 -0.057838 1.86464 3.95757 12.05696 -0.002802 -0.001554 -0.008907 2.54297 0.71836 8.35384 0.043363 -0.000490 -0.027276 1.46743 0.73594 14.92090 -0.014249 -0.020787 -0.016903 0.07447 1.44374 7.88135 -0.020188 0.027443 -0.041384 8.72769 2.26090 15.41253 0.016104 0.039284 0.002531 0.43282 5.10407 2.57692 0.003651 -0.001402 -0.021209 0.62879 5.16990 10.11027 -0.213443 0.096575 -0.309496 2.94232 7.26556 6.29074 -0.022720 0.083798 -0.068853 3.63627 6.70925 13.11879 -0.028032 0.016072 -0.060122 1.55355 7.46494 2.50534 0.001077 -0.013787 -0.035799 1.34154 7.61766 9.66182 -0.029475 0.080567 0.049677 4.04763 9.70253 6.29233 0.017634 -0.063772 -0.045444 3.62590 9.19984 13.86567 -0.002860 -0.046048 -0.025781 4.58206 7.92083 4.35471 0.065285 0.006773 -0.045930 4.22387 8.51366 11.33720 0.442702 0.292256 -0.570116 2.21342 9.14452 4.50882 -0.070708 0.020021 -0.058476 1.75651 8.45933 12.18036 0.042444 0.024785 0.021432 2.63791 5.65983 8.40368 0.023638 0.018968 -0.054041 0.21787 6.29261 7.66720 0.003822 0.042661 -0.052296 9.08171 5.31193 15.87060 0.027088 0.059796 -0.038297 5.37499 9.65934 2.45523 0.032311 -0.020104 -0.030328 5.54627 0.81586 10.35004 0.081454 -0.047422 0.240312 7.90330 1.93310 6.01566 -0.023569 0.065582 -0.032496 7.60764 1.95468 13.02611 -0.004210 0.019662 0.018357 6.27660 2.34148 2.54339 -0.003107 -0.009352 -0.037043 6.35765 3.19769 9.61702 0.054494 -0.044724 0.197306 8.50401 4.36893 6.64983 -0.003667 -0.109702 -0.088779 8.91021 4.19408 13.73442 0.010607 0.039928 0.028559 9.43985 3.24281 4.36181 0.097335 -0.018057 -0.077925 9.16057 3.21527 11.41894 1.125593 -0.283565 -1.761910 6.91752 3.98328 4.56456 -0.073640 0.020713 -0.055666 6.81718 4.26234 12.05935 0.008011 0.004621 0.010928 7.33201 0.98390 8.43668 -0.102071 0.031952 0.063413 6.50247 0.97198 15.28235 -0.024921 -0.036754 0.010388 4.89063 1.84584 7.92346 0.037770 0.016829 0.050514 3.84123 1.44150 15.54398 0.049342 0.064629 0.024668 5.33828 4.79881 2.48351 0.016468 0.009805 -0.049997 5.66636 5.67604 10.26968 -0.181780 0.019907 -0.311940 7.98832 6.81285 5.89714 -0.019363 0.073731 -0.067743 8.01433 7.00902 13.75436 -0.013962 -0.009293 0.040773 6.31671 7.20436 2.52549 0.008129 -0.000576 -0.032095 6.25662 8.12866 9.63391 -0.014012 0.112016 -0.057042 8.60621 9.23844 6.60336 0.005221 -0.078323 -0.065033 8.61139 9.53813 13.91226 -0.025940 0.032260 0.019080 9.53717 8.16664 4.29089 0.095842 -0.004015 -0.075962 9.06503 8.10797 11.39279 -0.920335 0.207890 1.935313 7.01990 8.89665 4.49628 -0.083319 0.052883 -0.079096 6.69378 8.85609 12.17099 0.018322 0.000886 0.021391 7.50172 6.09504 8.43550 0.000771 -0.017645 -0.027969 6.54570 5.58574 15.58614 0.022263 0.043072 -0.010260 5.00684 6.67406 7.83667 -0.032618 0.014081 -0.082397 3.88842 6.02809 15.78051 0.103841 -0.072279 -0.034336 5.46513 3.29320 16.41427 -0.004248 -0.123370 -0.047670 5.29973 2.70985 13.76260 -0.028704 0.013918 0.026159 8.11613 7.63550 16.38928 0.035640 -0.000770 0.011857 1.17739 3.56355 15.73747 -0.014876 0.017927 -0.018197 1.53786 6.33912 14.56119 -0.025796 -0.003368 -0.026658 7.39159 4.23507 17.82438 -0.048570 -0.023669 -0.035435 5.11323 5.55493 17.94425 -0.230639 0.122660 -0.356276 0.94317 1.12583 2.52410 -0.000736 -0.005357 0.006108 1.88421 2.93589 1.71068 0.006918 -0.012291 0.020470 0.87289 5.99837 2.57787 -0.000448 -0.008343 0.011609 1.98471 7.71363 1.67129 0.001208 -0.009665 0.035298 5.71013 0.85173 2.54231 0.001323 -0.014668 -0.011654 6.65283 2.60701 1.68821 0.002123 -0.006576 0.025973 5.71277 5.72099 2.54868 0.005629 -0.007086 0.008968 6.70632 7.45709 1.67235 0.008055 -0.012032 0.031785 5.97657 2.26925 13.20104 0.004524 0.008989 -0.004924 0.79154 0.17778 14.48606 0.005938 0.015516 0.009959 7.50878 8.38886 16.30137 0.003616 0.041738 0.022895 1.42214 2.61404 15.75947 -0.000136 0.012506 -0.002127 1.03127 6.02511 15.33727 -0.008796 0.009634 -0.021698 8.08129 4.90411 17.96167 0.074817 0.001168 0.005607 5.37294 5.43775 18.86227 0.162242 -0.077929 0.502343 3.62212 6.64388 16.47295 -0.050614 0.087019 0.090410 ----------------------------------------------------------------------------------- total drift: -0.028133 -0.017600 0.022727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5850334014 eV energy without entropy= -846.7341969805 energy(sigma->0) = -846.63475459 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.986 0.503 2.119 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.607 0.930 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 0.994 0.509 2.135 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 0.628 1.001 0.530 2.159 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 2.044 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 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.457 2.006 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.913 29 0.622 0.950 0.468 2.039 30 0.625 0.972 0.492 2.088 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 2.974 0.005 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 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 2.991 0.007 4.237 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 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.246 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 4.237 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 2.999 0.007 4.248 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 2.953 0.007 4.201 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 2.963 0.004 4.195 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 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 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.240 2.982 0.010 4.232 95 1.228 3.001 0.005 4.234 96 1.247 2.977 0.011 4.234 97 1.244 2.954 0.011 4.209 98 1.247 2.955 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.245 2.953 0.011 4.208 101 1.247 2.957 0.012 4.215 102 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 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.154 0.006 0.000 0.160 116 0.157 0.006 0.000 0.164 117 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 108.15 239.32 16.12 363.59 total amount of memory used by VASP MPI-rank0 426157. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12091. 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): 1060.396 User time (sec): 851.849 System time (sec): 208.546 Elapsed time (sec): 1060.841 Maximum memory used (kb): 944900. Average memory used (kb): N/A Minor page faults: 333439 Major page faults: 0 Voluntary context switches: 25041