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 12:52:34 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 0.97 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 0.97 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 0.304065180 0.089897420 0.609588540 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340789610 0.351411960 0.537250400 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316788570 0.598808340 0.614115650 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339235090 0.841766960 0.538574760 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811603030 0.122926460 0.617036910 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831561460 0.354031750 0.536221400 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814351650 0.658061920 0.653489250 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834177140 0.856566500 0.545370570 0.963998390 0.389126440 0.650492380 0.543411100 0.218859470 0.653396940 0.624583320 0.484127820 0.722164480 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306833430 0.189475170 0.553083230 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353382490 0.442867630 0.595456720 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191355940 0.406143470 0.514643600 0.260968990 0.073721060 0.356579720 0.150588120 0.075519170 0.636889430 0.007642540 0.148162020 0.336411780 0.895680400 0.232028850 0.657877370 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.373136270 0.688503420 0.559947790 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372104620 0.944105290 0.591847840 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180275930 0.868152540 0.519918020 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932052880 0.545181130 0.677423690 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780723500 0.200609130 0.556017140 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914405700 0.430425760 0.586251500 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699619210 0.437417870 0.514750450 0.752439570 0.100971920 0.360115750 0.667295970 0.099716290 0.652317470 0.501895550 0.189427200 0.338209490 0.394199700 0.147964600 0.663484020 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822453260 0.719303090 0.587106690 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883719520 0.978848450 0.593842090 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686952500 0.908848090 0.519515570 0.769855280 0.625497020 0.360065400 0.671800470 0.573212850 0.665254240 0.513820880 0.684917630 0.334504850 0.399048150 0.618512920 0.673500120 0.560944490 0.337847220 0.700633930 0.543873930 0.278098840 0.587457340 0.832925030 0.783597030 0.699567290 0.120829590 0.365717200 0.671744030 0.157793860 0.650546580 0.621527970 0.758578560 0.434583680 0.760818510 0.524756250 0.570063260 0.765974900 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 0.613331070 0.232892640 0.563481610 0.081227110 0.018247900 0.618331980 0.770591190 0.860916320 0.695825680 0.145945050 0.268273920 0.672685650 0.105832570 0.618319470 0.654656540 0.829380540 0.503243090 0.766685100 0.551407140 0.558041980 0.805159030 0.371664400 0.681961790 0.703204910 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 0.30406518 0.08989742 0.60958854 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34078961 0.35141196 0.53725040 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31678857 0.59880834 0.61411565 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33923509 0.84176696 0.53857476 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81160303 0.12292646 0.61703691 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83156146 0.35403175 0.53622140 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81435165 0.65806192 0.65348925 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83417714 0.85656650 0.54537057 0.96399839 0.38912644 0.65049238 0.54341110 0.21885947 0.65339694 0.62458332 0.48412782 0.72216448 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30683343 0.18947517 0.55308323 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35338249 0.44286763 0.59545672 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19135594 0.40614347 0.51464360 0.26096899 0.07372106 0.35657972 0.15058812 0.07551917 0.63688943 0.00764254 0.14816202 0.33641178 0.89568040 0.23202885 0.65787737 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37313627 0.68850342 0.55994779 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37210462 0.94410529 0.59184784 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18027593 0.86815254 0.51991802 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93205288 0.54518113 0.67742369 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78072350 0.20060913 0.55601714 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91440570 0.43042576 0.58625150 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69961921 0.43741787 0.51475045 0.75243957 0.10097192 0.36011575 0.66729597 0.09971629 0.65231747 0.50189555 0.18942720 0.33820949 0.39419970 0.14796460 0.66348402 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82245326 0.71930309 0.58710669 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88371952 0.97884845 0.59384209 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68695250 0.90884809 0.51951557 0.76985528 0.62549702 0.36006540 0.67180047 0.57321285 0.66525424 0.51382088 0.68491763 0.33450485 0.39904815 0.61851292 0.67350012 0.56094449 0.33784722 0.70063393 0.54387393 0.27809884 0.58745734 0.83292503 0.78359703 0.69956729 0.12082959 0.36571720 0.67174403 0.15779386 0.65054658 0.62152797 0.75857856 0.43458368 0.76081851 0.52475625 0.57006326 0.76597490 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 0.61333107 0.23289264 0.56348161 0.08122711 0.01824790 0.61833198 0.77059119 0.86091632 0.69582568 0.14594505 0.26827392 0.67268565 0.10583257 0.61831947 0.65465654 0.82938054 0.50324309 0.76668510 0.55140714 0.55804198 0.80515903 0.37166440 0.68196179 0.70320491 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96290841 0.87598923 14.28124525 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32076301 3.42427059 12.58653045 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.08688920 5.83498008 14.38730493 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30561527 8.20244662 12.61755713 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90851964 1.19783476 14.45574328 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10300097 3.44979866 12.56242337 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93530307 6.41236593 15.30973703 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12848899 8.34665808 12.77676720 9.39350879 3.79177255 15.23952732 5.29517165 2.13263671 15.30757442 6.08613974 4.71749640 16.91863834 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98988313 1.84630669 12.95745693 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44347206 4.31544390 13.95016949 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86463351 3.95759194 12.05690557 2.54296535 0.71836160 8.35383557 1.46737883 0.73588296 14.92084176 0.07447136 1.44373813 7.88134753 8.72779644 2.26096336 15.41254050 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.63595922 6.70899765 13.11827764 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62590649 9.19966406 13.86562180 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75666635 8.45955616 12.18047300 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08222152 5.31241939 15.87046543 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60761962 1.95479956 13.02619163 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91026175 4.19420634 13.73451254 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81731346 4.26233970 12.05940882 7.33201195 0.98390270 8.43667655 6.50234547 0.97166744 15.28228495 4.89063085 1.84583925 7.92346370 3.84120802 1.44181441 15.54389131 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01424775 7.00911949 13.75454766 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.61124579 9.53821253 13.91234246 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69388498 8.85610662 12.17104453 7.50171620 6.09504312 8.43549697 6.54623876 5.58556944 15.58536345 5.00683508 6.67405656 7.83667258 3.88845287 6.02698782 15.77854529 5.46602261 3.29209142 16.41422751 5.29968161 2.70988409 13.76276258 8.11628803 7.63562021 16.38923861 1.17740219 3.56366543 15.73740418 1.53759387 6.33913405 14.56095839 7.39183223 4.23472244 17.82421259 5.11339282 5.55487883 17.94501485 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 5.97649421 2.26938041 13.20106684 0.79150295 0.17781338 14.48608376 7.50888714 8.38904412 16.30158137 1.42213527 2.61414692 15.75946415 1.03126643 6.02510278 15.33708393 8.08174938 4.90376171 17.96165318 5.37308762 5.43773963 18.86300810 3.62161685 6.64525391 16.47445961 -------------------------------------------------------------------------------------------------------- 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) : 0.4236990E+04 (-0.2386390E+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 = 46158.23208760 -Hartree energ DENC = -76262.85165238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96110616 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01266111 eigenvalues EBANDS = -1931.42392446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.99019444 eV energy without entropy = 4236.97753332 energy(sigma->0) = 4236.98597407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664798E+04 (-0.4564823E+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 = 46158.23208760 -Hartree energ DENC = -76262.85165238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96110616 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01026294 eigenvalues EBANDS = -6596.21935142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.80763069 eV energy without entropy = -427.81789363 energy(sigma->0) = -427.81105167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151698E+03 (-0.5130001E+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 = 46158.23208760 -Hartree energ DENC = -76262.85165238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96110616 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18063422 eigenvalues EBANDS = -7111.55948677 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.97739476 eV energy without entropy = -943.15802898 energy(sigma->0) = -943.03760617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229484E+02 (-0.1224972E+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 = 46158.23208760 -Hartree energ DENC = -76262.85165238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96110616 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18465827 eigenvalues EBANDS = -7123.85834699 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.27223094 eV energy without entropy = -955.45688920 energy(sigma->0) = -955.33378369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4040112E+00 (-0.4034785E+00) number of electron 560.0000435 magnetization augmentation part 51.8843267 magnetization Broyden mixing: rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01 rms(prec ) = 0.84397E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -76262.85165238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96110616 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18443825 eigenvalues EBANDS = -7124.26213814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.67624210 eV energy without entropy = -955.86068035 energy(sigma->0) = -955.73772151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080276E+03 (-0.4716295E+02) number of electron 560.0000363 magnetization augmentation part 42.2449974 magnetization Broyden mixing: rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+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 = 46158.23208760 -Hartree energ DENC = -77587.18748396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83143806 PAW double counting = 45914.39199724 -45517.76663911 entropy T*S EENTRO = 0.06517326 eigenvalues EBANDS = -5751.93237469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64863060 eV energy without entropy = -847.71380386 energy(sigma->0) = -847.67035502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5756906E+00 (-0.1468113E+01) number of electron 560.0000361 magnetization augmentation part 41.5623925 magnetization Broyden mixing: rms(total) = 0.14770E+01 rms(broyden)= 0.14767E+01 rms(prec ) = 0.15072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 1.2844 1.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -77806.49789465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.98939699 PAW double counting = 65552.97427972 -65156.03274725 entropy T*S EENTRO = 0.10595706 eigenvalues EBANDS = -5543.56119050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07294003 eV energy without entropy = -847.17889709 energy(sigma->0) = -847.10825905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.3440096E+00 (-0.1757907E+00) number of electron 560.0000365 magnetization augmentation part 41.7776508 magnetization Broyden mixing: rms(total) = 0.60483E+00 rms(broyden)= 0.60475E+00 rms(prec ) = 0.62345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 1.0735 1.0735 2.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -77921.79552125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.03991310 PAW double counting = 75898.06111707 -75501.15057293 entropy T*S EENTRO = 0.04983989 eigenvalues EBANDS = -5431.88296489 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72893042 eV energy without entropy = -846.77877031 energy(sigma->0) = -846.74554372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.9513701E-01 (-0.6651250E-01) number of electron 560.0000365 magnetization augmentation part 41.7063260 magnetization Broyden mixing: rms(total) = 0.13895E+00 rms(broyden)= 0.13876E+00 rms(prec ) = 0.15362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 2.4653 1.1387 1.1387 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78041.75065905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.28995083 PAW double counting = 83038.40220597 -82642.05585175 entropy T*S EENTRO = 0.07358740 eigenvalues EBANDS = -5316.54228540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63379341 eV energy without entropy = -846.70738081 energy(sigma->0) = -846.65832254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.8626200E-02 (-0.1611918E-01) number of electron 560.0000365 magnetization augmentation part 41.6729914 magnetization Broyden mixing: rms(total) = 0.14243E+00 rms(broyden)= 0.14182E+00 rms(prec ) = 0.16422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 2.4863 1.2949 1.0491 0.8950 0.4508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78069.34181912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.20900298 PAW double counting = 83226.61582819 -82830.27468623 entropy T*S EENTRO = 0.10870872 eigenvalues EBANDS = -5289.89146035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62516721 eV energy without entropy = -846.73387593 energy(sigma->0) = -846.66140345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) : 0.3453427E-01 (-0.6468408E-02) number of electron 560.0000364 magnetization augmentation part 41.6681068 magnetization Broyden mixing: rms(total) = 0.91371E-01 rms(broyden)= 0.90769E-01 rms(prec ) = 0.10202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 2.5334 1.3071 1.0723 0.9105 0.9105 0.3457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78078.81770184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35101597 PAW double counting = 83124.91483276 -82728.54044778 entropy T*S EENTRO = 0.12967693 eigenvalues EBANDS = -5280.57726757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59063294 eV energy without entropy = -846.72030987 energy(sigma->0) = -846.63385858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.4873616E-02 (-0.6772816E-02) number of electron 560.0000364 magnetization augmentation part 41.6745876 magnetization Broyden mixing: rms(total) = 0.63488E-01 rms(broyden)= 0.63260E-01 rms(prec ) = 0.78740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 2.5591 1.6978 1.0542 1.0542 1.0343 0.4139 0.4139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78090.76791305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48072200 PAW double counting = 83030.49577209 -82634.07465386 entropy T*S EENTRO = 0.13468656 eigenvalues EBANDS = -5268.80363166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58575932 eV energy without entropy = -846.72044589 energy(sigma->0) = -846.63065484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.1780464E-02 (-0.7690562E-02) number of electron 560.0000362 magnetization augmentation part 41.6757756 magnetization Broyden mixing: rms(total) = 0.91890E-01 rms(broyden)= 0.91303E-01 rms(prec ) = 0.11496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 2.5714 1.4070 1.1282 1.1282 1.0803 0.4326 0.4326 0.2592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78103.81787921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62388394 PAW double counting = 82756.77078035 -82360.28876139 entropy T*S EENTRO = 0.13997976 eigenvalues EBANDS = -5255.96124089 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58397886 eV energy without entropy = -846.72395862 energy(sigma->0) = -846.63063878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) : 0.9637073E-02 (-0.7785504E-02) number of electron 560.0000364 magnetization augmentation part 41.6738125 magnetization Broyden mixing: rms(total) = 0.35552E-01 rms(broyden)= 0.34637E-01 rms(prec ) = 0.49618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 2.4813 2.3784 1.0157 1.0157 1.0357 1.0357 0.4303 0.4303 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78106.65687037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64115402 PAW double counting = 82818.10302543 -82421.62819216 entropy T*S EENTRO = 0.14019794 eigenvalues EBANDS = -5253.12291525 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57434179 eV energy without entropy = -846.71453973 energy(sigma->0) = -846.62107443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1356379E-03 (-0.3618407E-02) number of electron 560.0000363 magnetization augmentation part 41.6722761 magnetization Broyden mixing: rms(total) = 0.51060E-01 rms(broyden)= 0.50731E-01 rms(prec ) = 0.67818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 2.4928 2.3650 1.0393 1.0393 1.0323 1.0323 0.4489 0.4489 0.4144 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78123.96533584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76880311 PAW double counting = 82548.96706408 -82152.43706458 entropy T*S EENTRO = 0.14529793 eigenvalues EBANDS = -5236.00250072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57447742 eV energy without entropy = -846.71977536 energy(sigma->0) = -846.62291007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.3202030E-02 (-0.6891163E-03) number of electron 560.0000363 magnetization augmentation part 41.6691348 magnetization Broyden mixing: rms(total) = 0.29194E-01 rms(broyden)= 0.29141E-01 rms(prec ) = 0.40394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 2.5856 2.3541 1.2278 1.2278 1.0420 1.0420 0.7070 0.4845 0.4845 0.4257 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78128.50014479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79209762 PAW double counting = 82534.03805425 -82137.50071196 entropy T*S EENTRO = 0.14547161 eigenvalues EBANDS = -5231.49530072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57127539 eV energy without entropy = -846.71674701 energy(sigma->0) = -846.61976593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.1126258E-03 (-0.3961227E-03) number of electron 560.0000363 magnetization augmentation part 41.6716152 magnetization Broyden mixing: rms(total) = 0.13906E-01 rms(broyden)= 0.13781E-01 rms(prec ) = 0.21052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 2.7180 2.5237 1.2737 1.2737 1.0811 1.0811 0.8018 0.8018 0.4777 0.4777 0.4110 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78137.60017461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81736756 PAW double counting = 82524.31021673 -82127.75398159 entropy T*S EENTRO = 0.14587999 eigenvalues EBANDS = -5222.43995468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57138802 eV energy without entropy = -846.71726801 energy(sigma->0) = -846.62001468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1938460E-02 (-0.1692649E-03) number of electron 560.0000363 magnetization augmentation part 41.6715513 magnetization Broyden mixing: rms(total) = 0.91725E-02 rms(broyden)= 0.91109E-02 rms(prec ) = 0.13979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 3.1177 2.5869 1.3939 1.3939 1.1630 1.1630 0.8903 0.8903 0.6984 0.4736 0.4736 0.4132 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78147.47599957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85553269 PAW double counting = 82500.28237983 -82103.71472166 entropy T*S EENTRO = 0.14806715 eigenvalues EBANDS = -5212.61784352 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57332648 eV energy without entropy = -846.72139363 energy(sigma->0) = -846.62268220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3536310E-02 (-0.2248469E-03) number of electron 560.0000363 magnetization augmentation part 41.6710018 magnetization Broyden mixing: rms(total) = 0.96788E-02 rms(broyden)= 0.96561E-02 rms(prec ) = 0.13433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1606 3.6199 2.5909 1.6234 1.3522 1.3522 1.0694 0.8253 0.8253 0.7061 0.7061 0.4763 0.4763 0.4106 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78156.52567766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88561419 PAW double counting = 82491.57218654 -82094.99940227 entropy T*S EENTRO = 0.14958886 eigenvalues EBANDS = -5203.60843106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57686279 eV energy without entropy = -846.72645165 energy(sigma->0) = -846.62672574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2450168E-02 (-0.1015492E-03) number of electron 560.0000363 magnetization augmentation part 41.6709878 magnetization Broyden mixing: rms(total) = 0.60727E-02 rms(broyden)= 0.60374E-02 rms(prec ) = 0.76560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 3.9634 2.6001 2.0500 1.2057 1.2057 1.0301 0.9634 0.9634 0.7773 0.7773 0.4736 0.4736 0.5004 0.4138 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78161.38367840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89514851 PAW double counting = 82513.80450934 -82117.23266572 entropy T*S EENTRO = 0.14942206 eigenvalues EBANDS = -5198.76130734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57931296 eV energy without entropy = -846.72873501 energy(sigma->0) = -846.62912031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1748985E-02 (-0.3675988E-04) number of electron 560.0000363 magnetization augmentation part 41.6709252 magnetization Broyden mixing: rms(total) = 0.48415E-02 rms(broyden)= 0.48139E-02 rms(prec ) = 0.62260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 4.3099 2.6203 2.1230 1.3297 1.3297 1.0247 1.0247 1.0263 0.8602 0.8025 0.8025 0.4741 0.4741 0.5107 0.4129 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78164.38364138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90141267 PAW double counting = 82537.37999044 -82140.81112378 entropy T*S EENTRO = 0.14952003 eigenvalues EBANDS = -5195.76647852 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58106194 eV energy without entropy = -846.73058197 energy(sigma->0) = -846.63090195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1644531E-02 (-0.2098394E-04) number of electron 560.0000363 magnetization augmentation part 41.6698685 magnetization Broyden mixing: rms(total) = 0.32004E-02 rms(broyden)= 0.31974E-02 rms(prec ) = 0.41314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 5.3866 2.6185 2.2330 1.6928 1.1236 1.1236 1.1750 1.1750 0.8688 0.8688 0.7618 0.7618 0.4743 0.4743 0.5061 0.4129 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78166.97405842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90978244 PAW double counting = 82548.66876375 -82152.10338258 entropy T*S EENTRO = 0.14980199 eigenvalues EBANDS = -5193.18287225 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58270647 eV energy without entropy = -846.73250847 energy(sigma->0) = -846.63264047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.1091135E-02 (-0.8078499E-05) number of electron 560.0000363 magnetization augmentation part 41.6698796 magnetization Broyden mixing: rms(total) = 0.14070E-02 rms(broyden)= 0.13937E-02 rms(prec ) = 0.18317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 6.1748 2.6955 2.4751 1.5266 1.2482 1.2482 1.1014 1.1014 1.0462 0.9542 0.7641 0.7641 0.7378 0.4743 0.4743 0.4129 0.5085 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78168.75499539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91119760 PAW double counting = 82554.63176557 -82158.06720113 entropy T*S EENTRO = 0.14977055 eigenvalues EBANDS = -5191.40359341 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58379761 eV energy without entropy = -846.73356816 energy(sigma->0) = -846.63372113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.4016933E-03 (-0.3926601E-05) number of electron 560.0000363 magnetization augmentation part 41.6700018 magnetization Broyden mixing: rms(total) = 0.95477E-03 rms(broyden)= 0.95246E-03 rms(prec ) = 0.12130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 6.7193 2.8850 2.5660 1.6522 1.6522 1.1355 1.1355 1.1409 1.1409 0.7568 0.7568 0.8582 0.8582 0.7108 0.4743 0.4743 0.4129 0.5077 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78169.20627333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90914874 PAW double counting = 82556.72111140 -82160.15694451 entropy T*S EENTRO = 0.14966344 eigenvalues EBANDS = -5190.95016363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58419930 eV energy without entropy = -846.73386274 energy(sigma->0) = -846.63408711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2766707E-03 (-0.1191791E-05) number of electron 560.0000363 magnetization augmentation part 41.6701025 magnetization Broyden mixing: rms(total) = 0.90025E-03 rms(broyden)= 0.89864E-03 rms(prec ) = 0.11622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 7.3091 3.0465 2.5259 2.0840 1.3969 1.3969 1.1501 1.1501 0.9933 0.9933 0.9127 0.9127 0.7824 0.7824 0.6768 0.4743 0.4743 0.2140 0.4129 0.5082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78169.42370049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90750610 PAW double counting = 82557.28631909 -82160.72225675 entropy T*S EENTRO = 0.14961697 eigenvalues EBANDS = -5190.73121949 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58447597 eV energy without entropy = -846.73409294 energy(sigma->0) = -846.63434830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1424715E-03 (-0.8409911E-06) number of electron 560.0000363 magnetization augmentation part 41.6701239 magnetization Broyden mixing: rms(total) = 0.40739E-03 rms(broyden)= 0.40178E-03 rms(prec ) = 0.51707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 7.6100 3.2215 2.5080 2.5080 1.4927 1.4927 1.1739 1.1739 1.0820 1.0820 0.7766 0.7766 0.8917 0.8917 0.8906 0.2140 0.6563 0.4743 0.4743 0.4129 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78169.57249794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90750941 PAW double counting = 82554.75880488 -82158.19437802 entropy T*S EENTRO = 0.14959358 eigenvalues EBANDS = -5190.58290895 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58461844 eV energy without entropy = -846.73421203 energy(sigma->0) = -846.63448297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.6025063E-04 (-0.6449315E-06) number of electron 560.0000363 magnetization augmentation part 41.6700908 magnetization Broyden mixing: rms(total) = 0.37073E-03 rms(broyden)= 0.36908E-03 rms(prec ) = 0.44220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 7.8142 3.9906 2.5483 2.4506 2.1110 1.3064 1.3064 1.1234 1.1234 1.0399 1.0399 0.7779 0.7779 0.8906 0.8906 0.7967 0.2140 0.4743 0.4743 0.6562 0.4129 0.5077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78169.57017500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90775777 PAW double counting = 82553.79410181 -82157.22955121 entropy T*S EENTRO = 0.14951279 eigenvalues EBANDS = -5190.58558344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58467870 eV energy without entropy = -846.73419149 energy(sigma->0) = -846.63451629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2860035E-04 (-0.4444536E-06) number of electron 560.0000363 magnetization augmentation part 41.6701009 magnetization Broyden mixing: rms(total) = 0.32714E-03 rms(broyden)= 0.32474E-03 rms(prec ) = 0.39923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4872 7.8371 4.2974 2.5845 2.3513 2.3513 1.3153 1.3153 1.0752 1.0752 1.0566 1.0566 0.9560 0.9560 0.7739 0.7739 0.8445 0.8445 0.2140 0.6578 0.4743 0.4743 0.4129 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78169.56461833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90774221 PAW double counting = 82554.07552768 -82157.51089520 entropy T*S EENTRO = 0.14945827 eigenvalues EBANDS = -5190.59118052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58470730 eV energy without entropy = -846.73416557 energy(sigma->0) = -846.63452672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3616471E-05 (-0.1562761E-06) number of electron 560.0000363 magnetization augmentation part 41.6701009 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.23208760 -Hartree energ DENC = -78169.56020076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90779465 PAW double counting = 82554.02401634 -82157.45941587 entropy T*S EENTRO = 0.14945338 eigenvalues EBANDS = -5190.59561725 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58471091 eV energy without entropy = -846.73416429 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 57547.74505 57689.71006-69079.41206 24.55681 288.82815 -217.85434 Hartree 67683.80176 67419.68734-56933.99724 34.51596 281.48849 -102.07240 E(xc) -2611.37005 -2609.26521 -2611.06215 0.88948 -0.09152 -0.50052 Local ************************118121.66243 -34.10346 -572.03117 279.79315 n-local -802.32093 -794.41805 -778.03817 -8.86410 -1.03484 -2.29315 augment 337.25123 330.67018 328.81602 -0.48610 0.27791 2.72298 Kinetic 10564.76433 10459.26189 10427.90467 -9.72601 3.16037 41.27478 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.1499859 -24.9861774 -40.5293137 6.7825848 0.5973966 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-.915E+02 -.847E+02 0.488E+02 0.327E-12 0.128E-12 -.105E-11 0.914E+02 0.847E+02 -.489E+02 0.119E-02 0.768E-04 0.111E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.036712 0.027679 0.025110 3.58065 1.22216 7.20237 -0.059602 -0.053548 0.026720 2.96291 0.87599 14.28125 -0.039720 0.003502 -0.068614 0.91763 3.88766 3.51309 -0.026099 -0.007313 0.092884 0.84938 3.73618 10.84339 -0.191368 0.288752 -0.609503 3.36384 3.62790 5.36278 0.018339 0.007167 0.072671 3.32076 3.42427 12.58653 -0.031335 -0.012480 0.064396 1.19462 6.16473 8.95528 -0.037416 -0.135255 0.107453 3.63807 6.09720 7.19090 0.021752 0.017656 0.108587 3.08689 5.83498 14.38730 -0.141614 -0.023514 -0.193090 1.04515 8.74535 3.44062 0.020065 -0.006018 0.100216 0.79931 8.55019 10.86674 0.211802 -0.063249 -0.053227 3.44327 8.50887 5.35962 -0.006462 -0.041733 0.104007 3.30562 8.20245 12.61756 -0.049683 0.005811 0.048331 6.02722 1.70194 9.06670 0.056808 -0.092915 -0.222405 8.41137 0.97806 7.22696 0.068895 0.002764 0.009131 7.90852 1.19783 14.45574 0.026057 -0.011295 -0.029515 5.75312 3.60997 3.48643 0.012624 0.016506 0.092590 5.78579 4.15253 10.80634 -0.180956 0.875839 -0.319757 8.19149 3.40094 5.38287 0.024794 0.006331 0.092478 8.10300 3.44980 12.56242 -0.010919 -0.034788 -0.038390 6.09912 6.62892 9.02959 -0.059437 -0.055254 0.119288 8.47371 5.90592 7.15372 -0.005073 0.033815 0.084894 7.93530 6.41237 15.30974 -0.005003 -0.031996 0.003344 5.82431 8.48726 3.46446 -0.002160 0.015331 0.093165 5.68854 9.02657 10.85883 0.359187 -0.650062 0.527900 8.28989 8.29991 5.31138 0.007131 -0.007607 0.133553 8.12849 8.34666 12.77677 0.008950 0.002975 -0.022705 9.39351 3.79177 15.23953 0.027426 0.004628 0.055940 5.29517 2.13264 15.30757 -0.030535 0.057778 0.075407 6.08614 4.71750 16.91864 0.337352 -0.173211 -0.088044 0.63546 0.18203 2.42785 -0.012822 -0.007416 -0.033010 0.73207 0.31376 10.27931 -0.120015 0.016614 -0.093820 2.87554 2.37976 6.29488 -0.005945 0.043235 -0.023004 2.98988 1.84631 12.95746 -0.004115 -0.001822 0.002922 1.44258 2.65182 2.52740 0.007357 0.005116 -0.043877 1.45982 2.72874 9.72879 -0.023416 -0.075624 -0.033209 4.01271 4.80434 6.28263 0.007709 -0.110262 -0.060304 3.44347 4.31544 13.95017 -0.005229 -0.017760 -0.006764 4.47080 3.04400 4.31939 0.059159 -0.023237 -0.053807 4.30768 3.68722 11.26732 -0.496597 -0.649277 1.338251 2.10813 4.27747 4.56105 -0.071270 0.018506 -0.057915 1.86463 3.95759 12.05691 -0.003246 -0.003683 -0.009059 2.54297 0.71836 8.35384 0.043037 -0.000371 -0.027202 1.46738 0.73588 14.92084 -0.014197 -0.018772 -0.013320 0.07447 1.44374 7.88135 -0.019929 0.027602 -0.041398 8.72780 2.26096 15.41254 0.013810 0.035803 0.000257 0.43282 5.10407 2.57692 0.003759 -0.001371 -0.021166 0.62879 5.16990 10.11027 -0.213635 0.096354 -0.309835 2.94232 7.26556 6.29074 -0.022848 0.083840 -0.069003 3.63596 6.70900 13.11828 -0.035001 0.020671 -0.047868 1.55355 7.46494 2.50534 0.001112 -0.013885 -0.035924 1.34154 7.61766 9.66182 -0.029527 0.080859 0.050203 4.04763 9.70253 6.29233 0.017592 -0.063782 -0.045536 3.62591 9.19966 13.86562 -0.004646 -0.031814 -0.015008 4.58206 7.92083 4.35471 0.065402 0.006809 -0.046037 4.22387 8.51366 11.33720 0.442198 0.294147 -0.569075 2.21342 9.14452 4.50882 -0.070818 0.019986 -0.058607 1.75667 8.45956 12.18047 0.024739 0.028886 0.012172 2.63791 5.65983 8.40368 0.023369 0.018887 -0.054188 0.21787 6.29261 7.66720 0.003844 0.042706 -0.052444 9.08222 5.31242 15.87047 0.030124 0.053083 -0.036947 5.37499 9.65934 2.45523 0.032434 -0.020111 -0.030301 5.54627 0.81586 10.35004 0.081934 -0.046545 0.239734 7.90330 1.93310 6.01566 -0.023494 0.065630 -0.032503 7.60762 1.95480 13.02619 -0.005862 0.015957 0.016270 6.27660 2.34148 2.54339 -0.003078 -0.009402 -0.037110 6.35765 3.19769 9.61702 0.054718 -0.044783 0.197291 8.50401 4.36893 6.64983 -0.003588 -0.109782 -0.088852 8.91026 4.19421 13.73451 0.004873 0.033827 0.019422 9.43985 3.24281 4.36181 0.097339 -0.018047 -0.077833 9.16057 3.21527 11.41894 1.128015 -0.284645 -1.764741 6.91752 3.98328 4.56456 -0.073622 0.020606 -0.055676 6.81731 4.26234 12.05941 -0.000013 0.006730 0.005016 7.33201 0.98390 8.43668 -0.101638 0.031961 0.063013 6.50235 0.97167 15.28228 -0.020501 -0.036641 0.007816 4.89063 1.84584 7.92346 0.037604 0.016852 0.050278 3.84121 1.44181 15.54389 0.038934 0.057355 0.021977 5.33828 4.79881 2.48351 0.016503 0.009824 -0.050018 5.66636 5.67604 10.26968 -0.181431 0.019099 -0.312029 7.98832 6.81285 5.89714 -0.019298 0.073780 -0.067779 8.01425 7.00912 13.75455 -0.011648 -0.005854 0.033420 6.31671 7.20436 2.52549 0.008180 -0.000644 -0.032236 6.25662 8.12866 9.63391 -0.013545 0.111832 -0.057455 8.60621 9.23844 6.60336 0.005314 -0.078244 -0.065013 8.61125 9.53821 13.91234 -0.022897 0.028155 0.015996 9.53717 8.16664 4.29089 0.095861 -0.004000 -0.075921 9.06503 8.10797 11.39279 -0.918705 0.207639 1.934963 7.01990 8.89665 4.49628 -0.083325 0.052778 -0.079143 6.69388 8.85611 12.17104 0.014468 0.001878 0.017798 7.50172 6.09504 8.43550 0.001308 -0.017829 -0.028496 6.54624 5.58557 15.58536 0.005280 0.034899 0.011317 5.00684 6.67406 7.83667 -0.032828 0.013928 -0.082779 3.88845 6.02699 15.77855 0.090550 0.079802 0.210957 5.46602 3.29209 16.41423 0.000604 -0.074965 -0.020202 5.29968 2.70988 13.76276 -0.029159 0.012081 0.025257 8.11629 7.63562 16.38924 0.033323 0.001581 0.013603 1.17740 3.56367 15.73740 -0.009839 0.015765 -0.015487 1.53759 6.33913 14.56096 -0.011483 -0.004356 -0.027826 7.39183 4.23472 17.82421 -0.068880 -0.006367 -0.047275 5.11339 5.55488 17.94501 -0.251357 0.137061 -0.351379 0.94317 1.12583 2.52410 -0.000805 -0.005664 0.006138 1.88421 2.93589 1.71068 0.006861 -0.012289 0.020589 0.87289 5.99837 2.57787 -0.000513 -0.008558 0.011683 1.98471 7.71363 1.67129 0.001149 -0.009662 0.035464 5.71013 0.85173 2.54231 0.001297 -0.014829 -0.011592 6.65283 2.60701 1.68821 0.002097 -0.006587 0.026103 5.71277 5.72099 2.54868 0.005599 -0.007241 0.009050 6.70632 7.45709 1.67235 0.008029 -0.012036 0.031948 5.97649 2.26938 13.20107 0.003554 0.009735 -0.003503 0.79150 0.17781 14.48608 0.001890 0.012785 0.008026 7.50889 8.38904 16.30158 0.005718 0.038892 0.021889 1.42214 2.61415 15.75946 -0.000148 0.013418 -0.001982 1.03127 6.02510 15.33708 -0.013061 0.008948 -0.017227 8.08175 4.90376 17.96165 0.066829 -0.003468 0.003430 5.37309 5.43774 18.86301 0.163441 -0.079133 0.502530 3.62162 6.64525 16.47446 0.009968 -0.051440 -0.064913 ----------------------------------------------------------------------------------- total drift: -0.026606 -0.015476 0.018394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5847109122 eV energy without entropy= -846.7341642874 energy(sigma->0) = -846.63452870 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.995 0.510 2.137 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 1.002 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 2.131 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 2.007 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.913 29 0.622 0.949 0.468 2.039 30 0.625 0.972 0.492 2.089 31 0.622 0.952 0.471 2.045 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 4.239 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 4.238 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 2.999 0.007 4.247 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 4.200 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 2.963 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 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.240 2.980 0.010 4.231 95 1.228 3.001 0.005 4.234 96 1.247 2.977 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 2.957 0.010 4.213 100 1.245 2.952 0.011 4.208 101 1.246 2.958 0.012 4.216 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 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 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.15 239.32 16.12 363.58 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): 1097.286 User time (sec): 889.329 System time (sec): 207.957 Elapsed time (sec): 1097.523 Maximum memory used (kb): 947412. Average memory used (kb): N/A Minor page faults: 358991 Major page faults: 0 Voluntary context switches: 23667