vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 00:30:58 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 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.315 0.599 0.613- 94 1.62 39 1.62 51 1.63 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- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.65 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 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.626 0.484 0.722- 95 1.63 101 1.65 92 1.65 100 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 0.306 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.352 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.370 0.688 0.559- 14 1.61 10 1.63 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 0.870 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.933 0.547 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.780 0.201 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 0.431 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.58 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.438 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.667 0.100 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.720 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 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 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.673 0.574 0.666- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.400 0.619 0.672- 117 0.97 10 1.62 95 0.562 0.338 0.701- 30 1.61 31 1.63 96 0.543 0.279 0.588- 110 0.98 30 1.65 97 0.834 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.367 0.672- 113 0.98 29 1.62 99 0.156 0.650 0.621- 114 0.98 10 1.64 100 0.760 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.569 0.766- 116 0.97 31 1.65 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 0.234 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.772 0.862 0.697- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.105 0.619 0.654- 99 0.98 115 0.831 0.504 0.767- 100 0.97 116 0.553 0.558 0.806- 101 0.97 117 0.371 0.680 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 0.303480690 0.089938030 0.609460940 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340682460 0.350998300 0.537186030 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315288350 0.598805940 0.613484580 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338620160 0.842289360 0.538532270 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811188740 0.123473640 0.617263970 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831622720 0.354211840 0.536239340 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814711770 0.659088220 0.653742640 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834012480 0.857033430 0.545402800 0.964218710 0.390006670 0.650581600 0.542851110 0.219433130 0.653669020 0.626365830 0.483507580 0.722398370 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306051410 0.189089920 0.552802020 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352389310 0.442670290 0.595312920 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191339540 0.406065030 0.514571860 0.260968990 0.073721060 0.356579720 0.150102690 0.075129100 0.636831380 0.007642540 0.148162020 0.336411780 0.895592260 0.232917970 0.658018830 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.370428440 0.688088780 0.559033080 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372088480 0.943967190 0.591932970 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180030410 0.870128610 0.520023640 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932963820 0.546593790 0.677333940 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780200040 0.201408640 0.556325830 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914178240 0.431086100 0.586323640 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699632640 0.437622450 0.514732430 0.752439570 0.100971920 0.360115750 0.666592200 0.099998270 0.652444660 0.501895550 0.189427200 0.338209490 0.393146020 0.149604460 0.663409690 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.821993010 0.719891040 0.587303770 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.882956140 0.979308070 0.594077540 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686919730 0.909023460 0.519496280 0.769855280 0.625497020 0.360065400 0.672616630 0.574016950 0.665865410 0.513820880 0.684917630 0.334504850 0.399528640 0.618830250 0.672454100 0.562449270 0.337531830 0.700983380 0.542768070 0.278590300 0.587637050 0.834395260 0.784666330 0.699786020 0.121079880 0.366755390 0.671641440 0.156482000 0.650336760 0.621001900 0.759935540 0.435285010 0.761185850 0.523966740 0.568569250 0.766124040 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 0.612628070 0.233865340 0.563690970 0.080504780 0.018140890 0.618315520 0.771927800 0.862115370 0.696537060 0.146340270 0.269452510 0.672746770 0.104770520 0.619039290 0.654343670 0.831146360 0.503622800 0.766852670 0.552517300 0.557903680 0.805581460 0.370829280 0.679831270 0.703059500 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 0.30348069 0.08993803 0.60946094 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34068246 0.35099830 0.53718603 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31528835 0.59880594 0.61348458 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33862016 0.84228936 0.53853227 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81118874 0.12347364 0.61726397 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83162272 0.35421184 0.53623934 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81471177 0.65908822 0.65374264 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83401248 0.85703343 0.54540280 0.96421871 0.39000667 0.65058160 0.54285111 0.21943313 0.65366902 0.62636583 0.48350758 0.72239837 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30605141 0.18908992 0.55280202 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35238931 0.44267029 0.59531292 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19133954 0.40606503 0.51457186 0.26096899 0.07372106 0.35657972 0.15010269 0.07512910 0.63683138 0.00764254 0.14816202 0.33641178 0.89559226 0.23291797 0.65801883 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37042844 0.68808878 0.55903308 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37208848 0.94396719 0.59193297 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18003041 0.87012861 0.52002364 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93296382 0.54659379 0.67733394 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78020004 0.20140864 0.55632583 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91417824 0.43108610 0.58632364 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69963264 0.43762245 0.51473243 0.75243957 0.10097192 0.36011575 0.66659220 0.09999827 0.65244466 0.50189555 0.18942720 0.33820949 0.39314602 0.14960446 0.66340969 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82199301 0.71989104 0.58730377 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88295614 0.97930807 0.59407754 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68691973 0.90902346 0.51949628 0.76985528 0.62549702 0.36006540 0.67261663 0.57401695 0.66586541 0.51382088 0.68491763 0.33450485 0.39952864 0.61883025 0.67245410 0.56244927 0.33753183 0.70098338 0.54276807 0.27859030 0.58763705 0.83439526 0.78466633 0.69978602 0.12107988 0.36675539 0.67164144 0.15648200 0.65033676 0.62100190 0.75993554 0.43528501 0.76118585 0.52396674 0.56856925 0.76612404 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 0.61262807 0.23386534 0.56369097 0.08050478 0.01814089 0.61831552 0.77192780 0.86211537 0.69653706 0.14634027 0.26945251 0.67274677 0.10477052 0.61903929 0.65434367 0.83114636 0.50362280 0.76685267 0.55251730 0.55790368 0.80558146 0.37082928 0.67983127 0.70305950 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95721296 0.87638494 14.27825587 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31971891 3.42023975 12.58502241 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07227057 5.83495670 14.37252043 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.29962320 8.20753706 12.61656169 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90448266 1.20316666 14.46106276 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10359790 3.45155352 12.56284366 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93881219 6.42236652 15.31567337 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12688449 8.35120799 12.77752227 9.39565566 3.80034979 15.24161754 5.28971493 2.13822664 15.31394863 6.10350908 4.71145258 16.92411784 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98226288 1.84255269 12.95086883 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43379420 4.31352096 13.94680059 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86447371 3.95682759 12.05522487 2.54296535 0.71836160 8.35383557 1.46264864 0.73208199 14.91948178 0.07447136 1.44373813 7.88134753 8.72693757 2.26962723 15.41585458 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.60957326 6.70495726 13.09684811 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62574922 9.19831837 13.86761620 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75427392 8.47881162 12.18294743 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09109801 5.32618480 15.86836280 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60251885 1.96259024 13.03342352 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90804531 4.20064091 13.73620261 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81744433 4.26433319 12.05898666 7.33201195 0.98390270 8.43667655 6.49548771 0.97441514 15.28526471 4.89063085 1.84583925 7.92346370 3.83094063 1.45779373 15.54214993 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.00976293 7.01484866 13.75916479 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60380717 9.54269121 13.91785850 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69356566 8.85781548 12.17059261 7.50171620 6.09504312 8.43549697 6.55419168 5.59340485 15.59968175 5.00683508 6.67405656 7.83667258 3.89313492 6.03007998 15.75403947 5.48068567 3.28901816 16.42241431 5.28890576 2.71467303 13.76697276 8.13061442 7.64603981 16.39436295 1.17984110 3.57378188 15.73500073 1.52481068 6.33708950 14.54863379 7.40505508 4.24155643 17.83281851 5.10569958 5.54032071 17.94850885 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 5.96964396 2.27885871 13.20597166 0.78446434 0.17677064 14.48569814 7.52191150 8.40072804 16.31824735 1.42598642 2.62563148 15.76089605 1.02091747 6.03211693 15.32975411 8.09895610 4.90746172 17.96557896 5.38390538 5.43639199 18.87290466 3.61347917 6.62449344 16.47105299 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 1352 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4223940E+04 (-0.2387666E+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 = 46147.39914515 -Hartree energ DENC = -76252.93855380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92008087 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00830032 eigenvalues EBANDS = -1943.50907065 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.93981829 eV energy without entropy = 4223.93151798 energy(sigma->0) = 4223.93705152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654300E+04 (-0.4555776E+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 = 46147.39914515 -Hartree energ DENC = -76252.93855380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92008087 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02052798 eigenvalues EBANDS = -6597.82123998 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.36012337 eV energy without entropy = -430.38065135 energy(sigma->0) = -430.36696603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126642E+03 (-0.5105000E+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 = 46147.39914515 -Hartree energ DENC = -76252.93855380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92008087 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18819787 eigenvalues EBANDS = -7110.65310274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.02431623 eV energy without entropy = -943.21251410 energy(sigma->0) = -943.08704885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222570E+02 (-0.1218070E+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 = 46147.39914515 -Hartree energ DENC = -76252.93855380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92008087 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19214601 eigenvalues EBANDS = -7122.88275373 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25001909 eV energy without entropy = -955.44216509 energy(sigma->0) = -955.31406776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4021288E+00 (-0.4015866E+00) number of electron 560.0000401 magnetization augmentation part 51.8793132 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01 rms(prec ) = 0.84381E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -76252.93855380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92008087 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19197872 eigenvalues EBANDS = -7123.28471521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.65214786 eV energy without entropy = -955.84412658 energy(sigma->0) = -955.71614077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080100E+03 (-0.4715966E+02) number of electron 560.0000338 magnetization augmentation part 42.2391132 magnetization Broyden mixing: rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01 rms(prec ) = 0.37953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -77576.67797530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.77535415 PAW double counting = 45910.36514086 -45513.73180085 entropy T*S EENTRO = 0.06475009 eigenvalues EBANDS = -5751.55390630 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64212120 eV energy without entropy = -847.70687130 energy(sigma->0) = -847.66370457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5554257E+00 (-0.1466965E+01) number of electron 560.0000337 magnetization augmentation part 41.5581544 magnetization Broyden mixing: rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01 rms(prec ) = 0.15053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 1.2835 1.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -77796.26194077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.92304436 PAW double counting = 65541.59885744 -65144.64604654 entropy T*S EENTRO = 0.10631595 eigenvalues EBANDS = -5542.92324207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08669548 eV energy without entropy = -847.19301143 energy(sigma->0) = -847.12213413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.3470537E+00 (-0.1649550E+00) number of electron 560.0000339 magnetization augmentation part 41.7733328 magnetization Broyden mixing: rms(total) = 0.60626E+00 rms(broyden)= 0.60618E+00 rms(prec ) = 0.62482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 1.0721 1.0721 2.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -77911.67179323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95987903 PAW double counting = 75837.71943410 -75440.80060929 entropy T*S EENTRO = 0.05289448 eigenvalues EBANDS = -5431.11576303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73964179 eV energy without entropy = -846.79253627 energy(sigma->0) = -846.75727329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.9762809E-01 (-0.6682167E-01) number of electron 560.0000339 magnetization augmentation part 41.7023541 magnetization Broyden mixing: rms(total) = 0.12977E+00 rms(broyden)= 0.12967E+00 rms(prec ) = 0.14399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 2.4703 1.1926 1.0996 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78031.30699036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24297880 PAW double counting = 83053.09698818 -82656.74034738 entropy T*S EENTRO = 0.07867092 eigenvalues EBANDS = -5316.12963000 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64201370 eV energy without entropy = -846.72068462 energy(sigma->0) = -846.66823734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) : 0.2709673E-01 (-0.1385154E-01) number of electron 560.0000339 magnetization augmentation part 41.6669167 magnetization Broyden mixing: rms(total) = 0.11171E+00 rms(broyden)= 0.11143E+00 rms(prec ) = 0.13204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 2.4816 1.3189 1.0321 0.8428 0.6581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78062.37426288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.17754990 PAW double counting = 83211.61969125 -82815.26492865 entropy T*S EENTRO = 0.12630879 eigenvalues EBANDS = -5286.01559153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61491697 eV energy without entropy = -846.74122576 energy(sigma->0) = -846.65701990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3750 total energy-change (2. order) : 0.6108559E-02 (-0.9682952E-02) number of electron 560.0000338 magnetization augmentation part 41.6663297 magnetization Broyden mixing: rms(total) = 0.11872E+00 rms(broyden)= 0.11814E+00 rms(prec ) = 0.13476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1779 2.5394 1.2188 1.0986 0.9538 0.9538 0.3030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78069.70598500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27641657 PAW double counting = 83068.63595823 -82672.24066971 entropy T*S EENTRO = 0.13381348 eigenvalues EBANDS = -5278.82465812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60880841 eV energy without entropy = -846.74262189 energy(sigma->0) = -846.65341290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3768 total energy-change (2. order) : 0.6116768E-02 (-0.1090649E-01) number of electron 560.0000339 magnetization augmentation part 41.6713192 magnetization Broyden mixing: rms(total) = 0.72847E-01 rms(broyden)= 0.72283E-01 rms(prec ) = 0.94277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 2.5471 1.8057 1.0152 1.0152 1.0049 0.4977 0.3202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78080.08231383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40191714 PAW double counting = 83070.16467211 -82673.73720693 entropy T*S EENTRO = 0.13430037 eigenvalues EBANDS = -5268.60037664 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60269164 eV energy without entropy = -846.73699201 energy(sigma->0) = -846.64745843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.9225287E-02 (-0.1237408E-01) number of electron 560.0000338 magnetization augmentation part 41.6710134 magnetization Broyden mixing: rms(total) = 0.80501E-01 rms(broyden)= 0.79861E-01 rms(prec ) = 0.99663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 2.5685 1.5958 1.0693 1.0693 1.0539 0.4596 0.4596 0.2260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78092.01813952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53783858 PAW double counting = 82788.08592419 -82391.59988651 entropy T*S EENTRO = 0.14200733 eigenvalues EBANDS = -5256.85752658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59346635 eV energy without entropy = -846.73547369 energy(sigma->0) = -846.64080213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) : 0.7664020E-02 (-0.3240138E-02) number of electron 560.0000338 magnetization augmentation part 41.6681153 magnetization Broyden mixing: rms(total) = 0.28887E-01 rms(broyden)= 0.28317E-01 rms(prec ) = 0.39848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 2.4899 2.3175 1.0148 1.0148 1.0296 1.0296 0.4062 0.4062 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78097.78917152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58269736 PAW double counting = 82785.53706850 -82389.04429708 entropy T*S EENTRO = 0.14326840 eigenvalues EBANDS = -5251.13168414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58580233 eV energy without entropy = -846.72907073 energy(sigma->0) = -846.63355847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.5534441E-04 (-0.1572011E-02) number of electron 560.0000338 magnetization augmentation part 41.6666339 magnetization Broyden mixing: rms(total) = 0.44218E-01 rms(broyden)= 0.44032E-01 rms(prec ) = 0.60161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 2.5912 2.5362 1.0702 1.0702 1.0618 1.0618 0.8618 0.4310 0.4310 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78112.01183909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68561647 PAW double counting = 82557.16674973 -82160.62634255 entropy T*S EENTRO = 0.14647230 eigenvalues EBANDS = -5237.06283068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58585768 eV energy without entropy = -846.73232998 energy(sigma->0) = -846.63468178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.2530908E-02 (-0.9576914E-03) number of electron 560.0000338 magnetization augmentation part 41.6656251 magnetization Broyden mixing: rms(total) = 0.21395E-01 rms(broyden)= 0.21190E-01 rms(prec ) = 0.27980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 2.6341 2.5379 1.1447 1.1447 1.0893 1.0893 0.8826 0.5276 0.4228 0.4228 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78125.14763493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74945911 PAW double counting = 82485.61396422 -82089.04530882 entropy T*S EENTRO = 0.14728463 eigenvalues EBANDS = -5224.01740712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58332677 eV energy without entropy = -846.73061140 energy(sigma->0) = -846.63242165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.9454086E-03 (-0.3543727E-03) number of electron 560.0000338 magnetization augmentation part 41.6669364 magnetization Broyden mixing: rms(total) = 0.14553E-01 rms(broyden)= 0.14470E-01 rms(prec ) = 0.19584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 2.7792 2.4866 1.1836 1.1836 1.1212 1.1212 0.9020 0.6054 0.6054 0.4428 0.4428 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78131.02205300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76145875 PAW double counting = 82482.75553066 -82086.17893059 entropy T*S EENTRO = 0.14826570 eigenvalues EBANDS = -5218.16485985 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58427218 eV energy without entropy = -846.73253788 energy(sigma->0) = -846.63369408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.1637827E-02 (-0.1379971E-03) number of electron 560.0000338 magnetization augmentation part 41.6669252 magnetization Broyden mixing: rms(total) = 0.90227E-02 rms(broyden)= 0.90041E-02 rms(prec ) = 0.13529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 3.1968 2.5593 1.4149 1.4149 1.1474 1.1474 0.8965 0.8965 0.6103 0.6103 0.4397 0.4397 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78137.41822178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78350807 PAW double counting = 82493.49923862 -82096.91760735 entropy T*S EENTRO = 0.14974750 eigenvalues EBANDS = -5211.79889122 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58591001 eV energy without entropy = -846.73565750 energy(sigma->0) = -846.63582584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4153424E-02 (-0.2168954E-03) number of electron 560.0000338 magnetization augmentation part 41.6668205 magnetization Broyden mixing: rms(total) = 0.13068E-01 rms(broyden)= 0.13016E-01 rms(prec ) = 0.16961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 3.6575 2.6067 1.9871 1.0904 1.0904 1.0734 1.0454 1.0454 0.7028 0.7028 0.4378 0.4378 0.4864 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78147.54457956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81416129 PAW double counting = 82496.04694019 -82099.45832589 entropy T*S EENTRO = 0.15086642 eigenvalues EBANDS = -5201.71544202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59006343 eV energy without entropy = -846.74092985 energy(sigma->0) = -846.64035224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2129180E-02 (-0.1274102E-03) number of electron 560.0000338 magnetization augmentation part 41.6664694 magnetization Broyden mixing: rms(total) = 0.70998E-02 rms(broyden)= 0.70521E-02 rms(prec ) = 0.84077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 3.7108 2.6123 2.2518 1.1593 1.1593 1.0901 1.0901 1.0413 0.7713 0.7713 0.4415 0.4415 0.5191 0.5191 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78151.79247719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82102339 PAW double counting = 82517.46790765 -82120.88186343 entropy T*S EENTRO = 0.15075585 eigenvalues EBANDS = -5197.47385502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59219261 eV energy without entropy = -846.74294846 energy(sigma->0) = -846.64244456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1495793E-02 (-0.5464301E-04) number of electron 560.0000338 magnetization augmentation part 41.6659708 magnetization Broyden mixing: rms(total) = 0.68193E-02 rms(broyden)= 0.67776E-02 rms(prec ) = 0.86509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 4.4267 2.6380 2.1559 1.1713 1.1713 1.1637 1.1637 1.0729 0.8266 0.8266 0.6401 0.6401 0.4398 0.4398 0.4964 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78154.15806935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82732786 PAW double counting = 82532.64511471 -82136.06294246 entropy T*S EENTRO = 0.15083698 eigenvalues EBANDS = -5195.11227229 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59368840 eV energy without entropy = -846.74452539 energy(sigma->0) = -846.64396740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.1396618E-02 (-0.2710744E-04) number of electron 560.0000338 magnetization augmentation part 41.6656432 magnetization Broyden mixing: rms(total) = 0.29750E-02 rms(broyden)= 0.29414E-02 rms(prec ) = 0.37604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 5.4276 2.6928 2.4139 1.3237 1.3237 1.0927 1.0927 0.9733 0.9150 0.9150 0.7638 0.7638 0.2299 0.4411 0.4411 0.5241 0.5241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78156.56907955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83388037 PAW double counting = 82532.79770774 -82136.21673654 entropy T*S EENTRO = 0.15119426 eigenvalues EBANDS = -5192.70836745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59508502 eV energy without entropy = -846.74627928 energy(sigma->0) = -846.64548311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2949 total energy-change (2. order) :-0.8769594E-03 (-0.1168122E-04) number of electron 560.0000338 magnetization augmentation part 41.6654758 magnetization Broyden mixing: rms(total) = 0.18939E-02 rms(broyden)= 0.18858E-02 rms(prec ) = 0.23933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 6.2225 2.6513 2.5474 1.4588 1.4588 1.2190 1.0393 1.0393 1.0121 0.8724 0.8724 0.7638 0.7638 0.2299 0.4409 0.4409 0.5233 0.5233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78157.89702430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83439181 PAW double counting = 82540.20371766 -82143.62457173 entropy T*S EENTRO = 0.15098250 eigenvalues EBANDS = -5191.37977407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59596198 eV energy without entropy = -846.74694448 energy(sigma->0) = -846.64628948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.5681494E-03 (-0.5885687E-05) number of electron 560.0000338 magnetization augmentation part 41.6657414 magnetization Broyden mixing: rms(total) = 0.13618E-02 rms(broyden)= 0.13559E-02 rms(prec ) = 0.16107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 6.6923 2.8224 2.4874 2.0193 1.1038 1.1038 1.0312 1.0312 1.1423 1.1423 1.0929 0.7221 0.7221 0.7189 0.2299 0.4409 0.4409 0.5348 0.5348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78158.62466001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83323541 PAW double counting = 82541.24065219 -82144.66153221 entropy T*S EENTRO = 0.15092697 eigenvalues EBANDS = -5190.65146863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59653013 eV energy without entropy = -846.74745710 energy(sigma->0) = -846.64683912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2352091E-03 (-0.1324095E-05) number of electron 560.0000338 magnetization augmentation part 41.6656329 magnetization Broyden mixing: rms(total) = 0.80555E-03 rms(broyden)= 0.80419E-03 rms(prec ) = 0.99270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 7.2213 3.0584 2.5552 2.1466 1.2129 1.2129 1.2795 1.2795 0.9489 0.9489 0.9796 0.9796 0.7418 0.7418 0.8337 0.2299 0.4409 0.4409 0.5315 0.5315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78158.77357386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83296050 PAW double counting = 82540.65911089 -82144.08067689 entropy T*S EENTRO = 0.15083891 eigenvalues EBANDS = -5190.50174103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59676534 eV energy without entropy = -846.74760425 energy(sigma->0) = -846.64704498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1516155E-03 (-0.1111976E-05) number of electron 560.0000338 magnetization augmentation part 41.6656434 magnetization Broyden mixing: rms(total) = 0.36119E-03 rms(broyden)= 0.35829E-03 rms(prec ) = 0.45845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 7.6119 3.4837 2.5763 2.1170 1.8816 1.1686 1.1686 1.1437 1.1437 0.9714 0.9714 0.7368 0.7368 0.9140 0.9140 0.8158 0.2299 0.4409 0.4409 0.5324 0.5324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78158.91377898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83255287 PAW double counting = 82540.76742269 -82144.18889277 entropy T*S EENTRO = 0.15079874 eigenvalues EBANDS = -5190.36133564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59691695 eV energy without entropy = -846.74771569 energy(sigma->0) = -846.64718320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5948103E-04 (-0.5671381E-06) number of electron 560.0000338 magnetization augmentation part 41.6656510 magnetization Broyden mixing: rms(total) = 0.32031E-03 rms(broyden)= 0.31969E-03 rms(prec ) = 0.36771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 7.6939 3.7095 2.5841 2.2524 2.1204 1.2548 1.2548 1.1588 1.1588 1.0699 1.0699 0.9142 0.9142 0.7416 0.7416 0.7671 0.7671 0.2299 0.4409 0.4409 0.5326 0.5326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78158.91796487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83231288 PAW double counting = 82540.54285628 -82143.96424591 entropy T*S EENTRO = 0.15073679 eigenvalues EBANDS = -5190.35698775 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59697644 eV energy without entropy = -846.74771322 energy(sigma->0) = -846.64722203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1990783E-04 (-0.2972266E-06) number of electron 560.0000338 magnetization augmentation part 41.6656528 magnetization Broyden mixing: rms(total) = 0.27513E-03 rms(broyden)= 0.27467E-03 rms(prec ) = 0.30404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4824 7.8182 3.5889 2.7732 2.4032 2.1222 1.4564 1.4564 1.1623 1.1623 1.0783 1.0783 0.9384 0.9384 0.7383 0.7383 0.8559 0.8559 0.7523 0.2299 0.4409 0.4409 0.5332 0.5332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78158.91587443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83229164 PAW double counting = 82539.78649423 -82143.20769057 entropy T*S EENTRO = 0.15071889 eigenvalues EBANDS = -5190.35925226 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59699634 eV energy without entropy = -846.74771523 energy(sigma->0) = -846.64723597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.6758164E-05 (-0.1133232E-06) number of electron 560.0000338 magnetization augmentation part 41.6656528 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46147.39914515 -Hartree energ DENC = -78158.92147004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83248622 PAW double counting = 82539.36249338 -82142.78358725 entropy T*S EENTRO = 0.15069884 eigenvalues EBANDS = -5190.35394039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59700310 eV energy without entropy = -846.74770194 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 57544.09269 57676.33165-69073.21429 33.66190 287.14596 -220.50934 Hartree 67674.64952 67409.67495-56925.41188 38.25269 279.15805 -105.81053 E(xc) -2611.28002 -2609.21064 -2610.96698 0.89737 -0.07823 -0.51560 Local ************************118106.58451 -46.65637 -567.66718 286.24135 n-local -801.89254 -794.27040 -778.12120 -8.66463 -1.09511 -2.02318 augment 337.13446 330.74223 328.80232 -0.51147 0.24244 2.70501 Kinetic 10562.99785 10460.32421 10427.41105 -10.32697 2.48597 41.04380 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.2300381 -25.0078449 -41.3192790 6.6525141 0.1918924 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-.931E+02 -.845E+02 0.476E+02 -.341E-12 -.995E-13 0.207E-11 0.931E+02 0.845E+02 -.476E+02 0.213E-02 -.683E-02 -.321E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.040961 0.012448 0.034506 3.58065 1.22216 7.20237 -0.057109 -0.053123 0.027885 2.95721 0.87638 14.27826 0.014019 0.003197 -0.009723 0.91763 3.88766 3.51309 -0.025235 -0.008130 0.093734 0.84938 3.73618 10.84339 -0.206278 0.288385 -0.639684 3.36384 3.62790 5.36278 0.018603 0.007456 0.075262 3.31972 3.42024 12.58502 -0.032243 -0.005549 0.033707 1.19462 6.16473 8.95528 -0.035762 -0.152186 0.102256 3.63807 6.09720 7.19090 0.027305 0.019255 0.109045 3.07227 5.83496 14.37252 -0.047772 -0.028529 -0.072222 1.04515 8.74535 3.44062 0.021329 -0.006363 0.100412 0.79931 8.55019 10.86674 0.189093 -0.001240 -0.056715 3.44327 8.50887 5.35962 -0.006104 -0.041744 0.106839 3.29962 8.20754 12.61656 0.027345 0.009943 -0.026374 6.02722 1.70194 9.06670 0.054084 -0.094004 -0.217585 8.41137 0.97806 7.22696 0.065644 0.004127 0.011316 7.90448 1.20317 14.46106 0.004716 0.026500 0.014487 5.75312 3.60997 3.48643 0.012612 0.015672 0.093453 5.78579 4.15253 10.80634 -0.182083 0.884725 -0.323382 8.19149 3.40094 5.38287 0.024580 0.005841 0.093800 8.10360 3.45155 12.56284 -0.008566 0.048727 0.003573 6.09912 6.62892 9.02959 -0.064183 -0.056932 0.126860 8.47371 5.90592 7.15372 -0.010494 0.033126 0.086898 7.93881 6.42237 15.31567 0.018061 0.030264 -0.001794 5.82431 8.48726 3.46446 -0.002749 0.014496 0.093709 5.68854 9.02657 10.85883 0.324745 -0.647398 0.516205 8.28989 8.29991 5.31138 0.006699 -0.008520 0.133828 8.12688 8.35121 12.77752 0.027813 -0.036140 0.019058 9.39566 3.80035 15.24162 -0.036646 0.012749 -0.014036 5.28971 2.13823 15.31395 0.004525 -0.012066 -0.045021 6.10351 4.71145 16.92412 0.039887 0.075786 0.096843 0.63546 0.18203 2.42785 -0.013044 -0.007377 -0.033179 0.73207 0.31376 10.27931 -0.130889 0.033689 -0.130380 2.87554 2.37976 6.29488 -0.006486 0.043746 -0.024107 2.98226 1.84255 12.95087 0.017051 -0.021951 0.028995 1.44258 2.65182 2.52740 0.007092 0.005252 -0.043997 1.45982 2.72874 9.72879 -0.025957 -0.073286 -0.039361 4.01271 4.80434 6.28263 0.006933 -0.111117 -0.061244 3.43379 4.31352 13.94680 0.001085 -0.023969 -0.018275 4.47080 3.04400 4.31939 0.059708 -0.023209 -0.055003 4.30768 3.68722 11.26732 -0.496220 -0.663766 1.338054 2.10813 4.27747 4.56105 -0.071973 0.018712 -0.059035 1.86447 3.95683 12.05522 0.005450 -0.003010 -0.002803 2.54297 0.71836 8.35384 0.042876 0.000508 -0.028686 1.46265 0.73208 14.91948 0.015718 0.006395 -0.006887 0.07447 1.44374 7.88135 -0.019375 0.030153 -0.045502 8.72694 2.26963 15.41585 -0.013179 0.006307 -0.005164 0.43282 5.10407 2.57692 0.003471 -0.001225 -0.021536 0.62879 5.16990 10.11027 -0.216966 0.100619 -0.313921 2.94232 7.26556 6.29074 -0.023890 0.084242 -0.069866 3.60957 6.70496 13.09685 0.013736 -0.012254 -0.019902 1.55355 7.46494 2.50534 0.000803 -0.013798 -0.035829 1.34154 7.61766 9.66182 -0.022220 0.087106 0.083012 4.04763 9.70253 6.29233 0.017229 -0.064327 -0.046798 3.62575 9.19832 13.86762 -0.005817 0.030161 0.031779 4.58206 7.92083 4.35471 0.066098 0.006908 -0.047205 4.22387 8.51366 11.33720 0.420511 0.303659 -0.532653 2.21342 9.14452 4.50882 -0.071666 0.020136 -0.059697 1.75427 8.47881 12.18295 -0.031667 0.012113 -0.024582 2.63791 5.65983 8.40368 0.019069 0.020278 -0.052903 0.21787 6.29261 7.66720 0.007423 0.045587 -0.049620 9.09110 5.32618 15.86836 0.023767 -0.032233 -0.005993 5.37499 9.65934 2.45523 0.032510 -0.019987 -0.030576 5.54627 0.81586 10.35004 0.084886 -0.039542 0.233680 7.90330 1.93310 6.01566 -0.023142 0.065825 -0.033366 7.60252 1.96259 13.03342 -0.010046 -0.030887 0.007168 6.27660 2.34148 2.54339 -0.003081 -0.009465 -0.037243 6.35765 3.19769 9.61702 0.056790 -0.046360 0.196641 8.50401 4.36893 6.64983 -0.002651 -0.109422 -0.089317 8.90805 4.20064 13.73620 0.000814 -0.000050 0.000989 9.43985 3.24281 4.36181 0.097432 -0.017832 -0.078608 9.16057 3.21527 11.41894 1.105708 -0.295084 -1.734484 6.91752 3.98328 4.56456 -0.073648 0.020872 -0.056215 6.81744 4.26433 12.05899 0.012690 -0.009085 0.011032 7.33201 0.98390 8.43668 -0.098618 0.031603 0.060582 6.49549 0.97442 15.28526 0.017467 -0.007675 -0.013732 4.89063 1.84584 7.92346 0.036364 0.016905 0.048237 3.83094 1.45779 15.54215 -0.029516 -0.024900 -0.008849 5.33828 4.79881 2.48351 0.016332 0.009929 -0.050629 5.66636 5.67604 10.26968 -0.183107 0.020692 -0.319037 7.98832 6.81285 5.89714 -0.018585 0.074603 -0.068768 8.00976 7.01485 13.75916 0.001458 0.024709 0.001609 6.31671 7.20436 2.52549 0.008258 -0.000625 -0.032235 6.25662 8.12866 9.63391 -0.011071 0.112105 -0.056459 8.60621 9.23844 6.60336 0.006143 -0.078445 -0.064863 8.60381 9.54269 13.91786 0.007598 0.018702 -0.017457 9.53717 8.16664 4.29089 0.095703 -0.003811 -0.076149 9.06503 8.10797 11.39279 -0.942022 0.211965 1.976043 7.01990 8.89665 4.49628 -0.082891 0.053066 -0.079375 6.69357 8.85782 12.17059 0.006324 0.013017 0.012941 7.50172 6.09504 8.43550 0.005565 -0.018217 -0.031919 6.55419 5.59340 15.59968 0.007307 0.005781 -0.021696 5.00684 6.67406 7.83667 -0.034938 0.013697 -0.085766 3.89313 6.03008 15.75404 -0.018128 0.239749 0.345526 5.48069 3.28902 16.42241 -0.006639 -0.077162 -0.023723 5.28891 2.71467 13.76697 0.005740 0.000376 0.013550 8.13061 7.64604 16.39436 -0.011873 0.010239 -0.009135 1.17984 3.57378 15.73500 0.004630 0.013768 0.007291 1.52481 6.33709 14.54863 -0.013371 0.015499 -0.014768 7.40506 4.24156 17.83282 0.020430 -0.044922 0.001909 5.10570 5.54032 17.94851 0.032855 -0.026889 -0.048217 0.94317 1.12583 2.52410 -0.000668 -0.005223 0.006046 1.88421 2.93589 1.71068 0.007108 -0.012277 0.020168 0.87289 5.99837 2.57787 -0.000305 -0.008113 0.011529 1.98471 7.71363 1.67129 0.001341 -0.009699 0.035011 5.71013 0.85173 2.54231 0.001337 -0.014405 -0.011698 6.65283 2.60701 1.68821 0.002198 -0.006561 0.025709 5.71277 5.72099 2.54868 0.005655 -0.006749 0.008950 6.70632 7.45709 1.67235 0.008117 -0.012021 0.031541 5.96964 2.27886 13.20597 0.005891 0.022045 0.005606 0.78446 0.17677 14.48570 -0.002383 0.000805 -0.005528 7.52191 8.40073 16.31825 0.028848 -0.004994 0.013011 1.42599 2.62563 15.76090 0.015986 -0.014082 0.001410 1.02092 6.03212 15.32975 -0.026095 0.003839 -0.007263 8.09896 4.90746 17.96558 0.055404 -0.003712 -0.006075 5.38391 5.43639 18.87290 0.021985 -0.019884 0.033563 3.61348 6.62449 16.47105 0.072360 -0.166531 -0.211436 ----------------------------------------------------------------------------------- total drift: -0.030308 -0.018543 0.031791 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5970031015 eV energy without entropy= -846.7477019410 energy(sigma->0) = -846.64723605 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.982 0.499 2.111 4 0.627 0.982 0.504 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.996 0.510 2.139 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.629 1.003 0.531 2.163 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 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 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.933 0.458 2.008 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.885 0.427 1.910 29 0.622 0.948 0.467 2.036 30 0.625 0.973 0.493 2.090 31 0.622 0.952 0.472 2.046 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.992 0.007 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.985 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.951 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.952 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.962 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 1.233 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.955 0.005 4.198 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.240 2.977 0.010 4.227 95 1.229 3.003 0.005 4.236 96 1.247 2.976 0.011 4.234 97 1.244 2.954 0.011 4.208 98 1.247 2.956 0.011 4.214 99 1.245 2.958 0.010 4.214 100 1.244 2.955 0.011 4.210 101 1.247 2.948 0.011 4.206 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.160 116 0.155 0.006 0.000 0.161 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.15 239.31 16.11 363.56 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1066.676 User time (sec): 859.519 System time (sec): 207.157 Elapsed time (sec): 1067.147 Maximum memory used (kb): 947640. Average memory used (kb): N/A Minor page faults: 327252 Major page faults: 0 Voluntary context switches: 25213