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 22:18:10 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 1.66 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.316 0.599 0.614- 39 1.62 94 1.62 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- 57 1.61 51 1.61 59 1.63 55 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.58 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 1.69 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 0.390 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 1.64 101 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 1.66 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.233 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 0.371 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 0.546 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 0.780 0.201 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.431 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.58 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 0.149 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.720 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.574 0.666- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.673- 117 0.96 10 1.62 95 0.562 0.337 0.701- 30 1.61 31 1.64 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 0.157 0.650 0.621- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.569 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 0.696- 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 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.97 117 0.371 0.680 0.703- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303488810 0.089947840 0.609465990 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340607110 0.351054940 0.537186200 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315540510 0.598826470 0.613550470 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338763580 0.842223010 0.538509480 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811381610 0.123374670 0.617228180 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831558740 0.354258360 0.536261720 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814686590 0.658892980 0.653703390 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834119260 0.856928430 0.545394560 0.964165270 0.389846860 0.650565000 0.542996050 0.219371930 0.653669210 0.625811720 0.484025670 0.722415440 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306115610 0.189058020 0.552843510 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352548500 0.442697650 0.595306320 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191327320 0.406082850 0.514571230 0.260968990 0.073721060 0.356579720 0.150228550 0.075176950 0.636833440 0.007642540 0.148162020 0.336411780 0.895656360 0.232696000 0.657964030 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.370819730 0.688123020 0.559176110 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372076510 0.944017280 0.591918280 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180021500 0.869756440 0.520011650 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933145480 0.546372420 0.677328490 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780261220 0.201165030 0.556276330 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914260690 0.430928610 0.586350390 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699680820 0.437564700 0.514735170 0.752439570 0.100971920 0.360115750 0.666787560 0.099700840 0.652427040 0.501895550 0.189427200 0.338209490 0.393239500 0.149321380 0.663409910 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822011910 0.719835690 0.587246760 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.882917400 0.979128400 0.594046410 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686894400 0.908983600 0.519500900 0.769855280 0.625497020 0.360065400 0.672482830 0.573617430 0.665626610 0.513820880 0.684917630 0.334504850 0.399279680 0.619042480 0.672873130 0.562462700 0.337290280 0.700947570 0.542959930 0.278549680 0.587598210 0.834159750 0.784554610 0.699745760 0.121052320 0.366611030 0.671645500 0.156683770 0.650380980 0.621064600 0.759425300 0.435129700 0.760996030 0.524226420 0.568823290 0.766153280 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 0.612737000 0.233616810 0.563641930 0.080674650 0.018197260 0.618333410 0.771614300 0.861872550 0.696395220 0.146176100 0.269235390 0.672725650 0.105048020 0.618857420 0.654418170 0.830771520 0.503372710 0.766816500 0.552360500 0.557912920 0.805621280 0.371230230 0.680053470 0.702955060 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 0.30348881 0.08994784 0.60946599 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34060711 0.35105494 0.53718620 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31554051 0.59882647 0.61355047 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33876358 0.84222301 0.53850948 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81138161 0.12337467 0.61722818 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83155874 0.35425836 0.53626172 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81468659 0.65889298 0.65370339 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83411926 0.85692843 0.54539456 0.96416527 0.38984686 0.65056500 0.54299605 0.21937193 0.65366921 0.62581172 0.48402567 0.72241544 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30611561 0.18905802 0.55284351 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35254850 0.44269765 0.59530632 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19132732 0.40608285 0.51457123 0.26096899 0.07372106 0.35657972 0.15022855 0.07517695 0.63683344 0.00764254 0.14816202 0.33641178 0.89565636 0.23269600 0.65796403 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37081973 0.68812302 0.55917611 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37207651 0.94401728 0.59191828 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18002150 0.86975644 0.52001165 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93314548 0.54637242 0.67732849 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78026122 0.20116503 0.55627633 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91426069 0.43092861 0.58635039 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69968082 0.43756470 0.51473517 0.75243957 0.10097192 0.36011575 0.66678756 0.09970084 0.65242704 0.50189555 0.18942720 0.33820949 0.39323950 0.14932138 0.66340991 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82201191 0.71983569 0.58724676 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88291740 0.97912840 0.59404641 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68689440 0.90898360 0.51950090 0.76985528 0.62549702 0.36006540 0.67248283 0.57361743 0.66562661 0.51382088 0.68491763 0.33450485 0.39927968 0.61904248 0.67287313 0.56246270 0.33729028 0.70094757 0.54295993 0.27854968 0.58759821 0.83415975 0.78455461 0.69974576 0.12105232 0.36661103 0.67164550 0.15668377 0.65038098 0.62106460 0.75942530 0.43512970 0.76099603 0.52422642 0.56882329 0.76615328 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 0.61273700 0.23361681 0.56364193 0.08067465 0.01819726 0.61833341 0.77161430 0.86187255 0.69639522 0.14617610 0.26923539 0.67272565 0.10504802 0.61885742 0.65441817 0.83077152 0.50337271 0.76681650 0.55236050 0.55791292 0.80562128 0.37123023 0.68005347 0.70295506 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95729208 0.87648054 14.27837418 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31898467 3.42079167 12.58502639 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07472770 5.83515675 14.37406408 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30102073 8.20689052 12.61602777 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90636205 1.20220226 14.46022429 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10297446 3.45200682 12.56336797 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93856683 6.42046404 15.31475384 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12792499 8.35018484 12.77732923 9.39513492 3.79879255 15.24122864 5.29112727 2.13763028 15.31395308 6.09810966 4.71650102 16.92451776 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98288846 1.84224185 12.95184084 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43534540 4.31378756 13.94664597 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86435463 3.95700124 12.05521011 2.54296535 0.71836160 8.35383557 1.46387506 0.73254826 14.91953005 0.07447136 1.44373813 7.88134753 8.72756218 2.26746429 15.41457075 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.61338611 6.70529091 13.10019897 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62563258 9.19880646 13.86727205 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75418710 8.47518507 12.18266653 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09286816 5.32402770 15.86823512 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60311501 1.96021643 13.03226385 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90884873 4.19910627 13.73682930 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81791381 4.26377046 12.05905085 7.33201195 0.98390270 8.43667655 6.49739136 0.97151689 15.28485192 4.89063085 1.84583925 7.92346370 3.83185152 1.45503531 15.54215508 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.00994709 7.01430931 13.75782917 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60342968 9.54094045 13.91712920 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69331884 8.85742707 12.17070084 7.50171620 6.09504312 8.43549697 6.55288789 5.58951180 15.59408722 5.00683508 6.67405656 7.83667258 3.89070897 6.03214802 15.76385637 5.48081654 3.28666442 16.42157537 5.29077531 2.71427722 13.76606283 8.12831954 7.64495118 16.39341975 1.17957254 3.57237519 15.73509585 1.52677679 6.33752039 14.55010271 7.40008314 4.24004304 17.82837147 5.10822999 5.54279616 17.94919387 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 5.97070540 2.27643695 13.20482277 0.78611961 0.17731992 14.48611726 7.51885666 8.39836193 16.31492437 1.42438669 2.62351580 15.76040126 1.02362152 6.03034473 15.33149947 8.09530354 4.90502477 17.96473158 5.38237747 5.43648202 18.87383755 3.61738615 6.62665863 16.46860620 -------------------------------------------------------------------------------------------------------- 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 1358 (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) : 0.4224039E+04 (-0.2387687E+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 = 46148.96151503 -Hartree energ DENC = -76254.23165076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92974834 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00813973 eigenvalues EBANDS = -1943.68878659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.03888215 eV energy without entropy = 4224.03074243 energy(sigma->0) = 4224.03616891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654432E+04 (-0.4555896E+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 = 46148.96151503 -Hartree energ DENC = -76254.23165076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92974834 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02008785 eigenvalues EBANDS = -6598.13242051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.39280366 eV energy without entropy = -430.41289150 energy(sigma->0) = -430.39949960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126430E+03 (-0.5104795E+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 = 46148.96151503 -Hartree energ DENC = -76254.23165076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92974834 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18627430 eigenvalues EBANDS = -7110.94155900 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.03575568 eV energy without entropy = -943.22202998 energy(sigma->0) = -943.09784712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222381E+02 (-0.1217879E+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 = 46148.96151503 -Hartree energ DENC = -76254.23165076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92974834 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19012744 eigenvalues EBANDS = -7123.16922546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25956901 eV energy without entropy = -955.44969645 energy(sigma->0) = -955.32294482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4024100E+00 (-0.4018765E+00) number of electron 560.0000398 magnetization augmentation part 51.8819247 magnetization Broyden mixing: rms(total) = 0.81255E+01 rms(broyden)= 0.81199E+01 rms(prec ) = 0.84380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -76254.23165076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92974834 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18994414 eigenvalues EBANDS = -7123.57145221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.66197906 eV energy without entropy = -955.85192319 energy(sigma->0) = -955.72529377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080201E+03 (-0.4717005E+02) number of electron 560.0000335 magnetization augmentation part 42.2417253 magnetization Broyden mixing: rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -77577.79401123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79321976 PAW double counting = 45907.74359564 -45511.11251551 entropy T*S EENTRO = 0.06464518 eigenvalues EBANDS = -5752.01548631 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64186645 eV energy without entropy = -847.70651162 energy(sigma->0) = -847.66341484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5550715E+00 (-0.1466069E+01) number of electron 560.0000333 magnetization augmentation part 41.5603070 magnetization Broyden mixing: rms(total) = 0.14748E+01 rms(broyden)= 0.14745E+01 rms(prec ) = 0.15050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 1.2832 1.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -77797.44196565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94154827 PAW double counting = 65539.00404017 -65142.05377002 entropy T*S EENTRO = 0.10565777 eigenvalues EBANDS = -5543.32099152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08679495 eV energy without entropy = -847.19245272 energy(sigma->0) = -847.12201420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.3471233E+00 (-0.1646979E+00) number of electron 560.0000335 magnetization augmentation part 41.7751381 magnetization Broyden mixing: rms(total) = 0.60620E+00 rms(broyden)= 0.60612E+00 rms(prec ) = 0.62479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 1.0725 1.0725 2.3662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -77912.86639124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97933441 PAW double counting = 75826.73449377 -75429.81893353 entropy T*S EENTRO = 0.05242436 eigenvalues EBANDS = -5431.49928549 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73967168 eV energy without entropy = -846.79209604 energy(sigma->0) = -846.75714647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.9738624E-01 (-0.6627936E-01) number of electron 560.0000336 magnetization augmentation part 41.7040177 magnetization Broyden mixing: rms(total) = 0.13274E+00 rms(broyden)= 0.13261E+00 rms(prec ) = 0.14724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.4670 1.1824 1.1046 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78032.86420107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.26498547 PAW double counting = 83034.15565782 -82637.80222825 entropy T*S EENTRO = 0.07967659 eigenvalues EBANDS = -5316.15486202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64228544 eV energy without entropy = -846.72196202 energy(sigma->0) = -846.66884430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) : 0.2292120E-01 (-0.1619570E-01) number of electron 560.0000335 magnetization augmentation part 41.6700607 magnetization Broyden mixing: rms(total) = 0.13251E+00 rms(broyden)= 0.13202E+00 rms(prec ) = 0.15477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 2.4797 1.2972 1.0397 0.9038 0.4708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78062.89680629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18480670 PAW double counting = 83188.20128873 -82791.84907033 entropy T*S EENTRO = 0.12652345 eigenvalues EBANDS = -5287.06479252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61936424 eV energy without entropy = -846.74588768 energy(sigma->0) = -846.66153872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) : 0.1305214E-01 (-0.8030335E-02) number of electron 560.0000334 magnetization augmentation part 41.6663437 magnetization Broyden mixing: rms(total) = 0.11550E+00 rms(broyden)= 0.11479E+00 rms(prec ) = 0.12981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 2.5373 1.2162 1.0993 0.9117 0.9117 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78070.05663459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28652664 PAW double counting = 83078.75335284 -82682.36901314 entropy T*S EENTRO = 0.13382004 eigenvalues EBANDS = -5280.03304991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60631210 eV energy without entropy = -846.74013214 energy(sigma->0) = -846.65091878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3795 total energy-change (2. order) : 0.1739230E-02 (-0.1026941E-01) number of electron 560.0000335 magnetization augmentation part 41.6730483 magnetization Broyden mixing: rms(total) = 0.76405E-01 rms(broyden)= 0.75906E-01 rms(prec ) = 0.98116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 2.5480 1.7806 1.0153 1.0153 1.0068 0.4510 0.3092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78080.51680951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40976305 PAW double counting = 83075.34858104 -82678.92955909 entropy T*S EENTRO = 0.13255263 eigenvalues EBANDS = -5269.72778701 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60457287 eV energy without entropy = -846.73712550 energy(sigma->0) = -846.64875708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.1126657E-01 (-0.1287311E-01) number of electron 560.0000334 magnetization augmentation part 41.6736675 magnetization Broyden mixing: rms(total) = 0.85092E-01 rms(broyden)= 0.84423E-01 rms(prec ) = 0.10430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 2.5695 1.5602 1.0736 1.0736 1.0578 0.4132 0.4132 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78092.81305022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55084443 PAW double counting = 82780.80437612 -82384.32254754 entropy T*S EENTRO = 0.14153752 eigenvalues EBANDS = -5257.63315263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59330630 eV energy without entropy = -846.73484382 energy(sigma->0) = -846.64048548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.8072096E-02 (-0.3636087E-02) number of electron 560.0000334 magnetization augmentation part 41.6704646 magnetization Broyden mixing: rms(total) = 0.30607E-01 rms(broyden)= 0.29964E-01 rms(prec ) = 0.42665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 2.4862 2.3282 0.9894 0.9894 1.0282 1.0282 0.3917 0.3917 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78098.40600990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59636116 PAW double counting = 82784.09162496 -82387.60430606 entropy T*S EENTRO = 0.14324914 eigenvalues EBANDS = -5252.08483953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58523421 eV energy without entropy = -846.72848335 energy(sigma->0) = -846.63298392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3222008E-03 (-0.2231184E-02) number of electron 560.0000334 magnetization augmentation part 41.6692708 magnetization Broyden mixing: rms(total) = 0.49703E-01 rms(broyden)= 0.49438E-01 rms(prec ) = 0.66667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 2.5399 2.5399 1.0041 1.0041 1.0509 1.0509 0.6081 0.5775 0.3824 0.2249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78113.43209039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70531841 PAW double counting = 82539.62655642 -82143.08810720 entropy T*S EENTRO = 0.14694340 eigenvalues EBANDS = -5237.22286308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58555641 eV energy without entropy = -846.73249981 energy(sigma->0) = -846.63453754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3042216E-02 (-0.9214978E-03) number of electron 560.0000334 magnetization augmentation part 41.6667730 magnetization Broyden mixing: rms(total) = 0.27707E-01 rms(broyden)= 0.27561E-01 rms(prec ) = 0.36168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 2.5706 2.5411 1.1586 1.1586 1.0673 1.0673 0.8303 0.4737 0.4737 0.3939 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78124.14067148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76459925 PAW double counting = 82477.07430749 -82080.51496480 entropy T*S EENTRO = 0.14724406 eigenvalues EBANDS = -5226.59171474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58251419 eV energy without entropy = -846.72975825 energy(sigma->0) = -846.63159554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6506696E-03 (-0.4619170E-03) number of electron 560.0000334 magnetization augmentation part 41.6686444 magnetization Broyden mixing: rms(total) = 0.17693E-01 rms(broyden)= 0.17513E-01 rms(prec ) = 0.22947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 2.7207 2.4861 1.1792 1.1792 1.0986 1.0986 0.8472 0.5819 0.5819 0.5459 0.3850 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78131.77588048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77997551 PAW double counting = 82475.53443037 -82078.96330506 entropy T*S EENTRO = 0.14822713 eigenvalues EBANDS = -5218.98529835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58316486 eV energy without entropy = -846.73139199 energy(sigma->0) = -846.63257390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1526839E-02 (-0.2194629E-03) number of electron 560.0000334 magnetization augmentation part 41.6689559 magnetization Broyden mixing: rms(total) = 0.10477E-01 rms(broyden)= 0.10448E-01 rms(prec ) = 0.14958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1205 3.1088 2.5473 1.3605 1.3605 1.1451 1.1451 0.7813 0.7813 0.6641 0.5297 0.5297 0.3861 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78138.43110346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80256876 PAW double counting = 82479.85508908 -82083.27825393 entropy T*S EENTRO = 0.15004515 eigenvalues EBANDS = -5212.36172332 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58469170 eV energy without entropy = -846.73473685 energy(sigma->0) = -846.63470675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.3515362E-02 (-0.2557336E-03) number of electron 560.0000334 magnetization augmentation part 41.6690250 magnetization Broyden mixing: rms(total) = 0.13401E-01 rms(broyden)= 0.13328E-01 rms(prec ) = 0.17882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 3.5716 2.5723 1.8062 1.1958 1.1958 1.0803 0.8590 0.8590 0.6696 0.6696 0.5070 0.5070 0.3847 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78147.67746708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83330861 PAW double counting = 82471.47815519 -82074.89297279 entropy T*S EENTRO = 0.15136789 eigenvalues EBANDS = -5203.15928490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58820706 eV energy without entropy = -846.73957495 energy(sigma->0) = -846.63866303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2400967E-02 (-0.1299517E-03) number of electron 560.0000334 magnetization augmentation part 41.6686820 magnetization Broyden mixing: rms(total) = 0.81256E-02 rms(broyden)= 0.80972E-02 rms(prec ) = 0.98386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 3.7493 2.5952 2.1095 1.0539 1.0539 1.1135 1.1135 1.0715 0.7160 0.7160 0.5081 0.5081 0.4587 0.3868 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78152.58248057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84187182 PAW double counting = 82495.10931177 -82098.52568490 entropy T*S EENTRO = 0.15121834 eigenvalues EBANDS = -5198.26353052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59060803 eV energy without entropy = -846.74182637 energy(sigma->0) = -846.64101414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1610658E-02 (-0.4513550E-04) number of electron 560.0000334 magnetization augmentation part 41.6681888 magnetization Broyden mixing: rms(total) = 0.56301E-02 rms(broyden)= 0.56058E-02 rms(prec ) = 0.67254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 4.0498 2.6114 2.0512 1.2109 1.2109 1.0980 1.0980 1.0790 0.7580 0.7580 0.5559 0.5559 0.5394 0.5394 0.3856 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78155.33105319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84846562 PAW double counting = 82513.15783437 -82116.57757428 entropy T*S EENTRO = 0.15121556 eigenvalues EBANDS = -5195.51979279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59221869 eV energy without entropy = -846.74343425 energy(sigma->0) = -846.64262387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1418937E-02 (-0.2179552E-04) number of electron 560.0000334 magnetization augmentation part 41.6676959 magnetization Broyden mixing: rms(total) = 0.34957E-02 rms(broyden)= 0.34865E-02 rms(prec ) = 0.43778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 5.2084 2.6380 2.2662 1.3460 1.3460 1.0425 1.0259 1.0259 0.9252 0.9252 0.6920 0.6920 0.5207 0.5207 0.4813 0.3860 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78157.47902257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85413369 PAW double counting = 82518.74936239 -82122.17118700 entropy T*S EENTRO = 0.15141287 eigenvalues EBANDS = -5193.37702303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59363762 eV energy without entropy = -846.74505049 energy(sigma->0) = -846.64410858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.1185777E-02 (-0.9175878E-05) number of electron 560.0000334 magnetization augmentation part 41.6675885 magnetization Broyden mixing: rms(total) = 0.20192E-02 rms(broyden)= 0.20118E-02 rms(prec ) = 0.25801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 5.9851 2.7400 2.5551 1.5097 1.5097 1.1126 1.1126 0.8865 0.8865 0.8108 0.8108 0.7793 0.7793 0.5262 0.5262 0.4855 0.3859 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78159.56359956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85769224 PAW double counting = 82525.25463809 -82128.67767824 entropy T*S EENTRO = 0.15145881 eigenvalues EBANDS = -5191.29602078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59482340 eV energy without entropy = -846.74628221 energy(sigma->0) = -846.64530967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.6562419E-03 (-0.9968189E-05) number of electron 560.0000334 magnetization augmentation part 41.6675743 magnetization Broyden mixing: rms(total) = 0.29963E-02 rms(broyden)= 0.29781E-02 rms(prec ) = 0.38011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 6.7372 2.6896 2.3188 2.2894 1.2166 1.2166 1.1078 1.1078 1.0076 0.9079 0.9079 0.7150 0.7150 0.2266 0.5305 0.5305 0.3858 0.5865 0.4929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78160.33353646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85599133 PAW double counting = 82531.63121571 -82135.05593264 entropy T*S EENTRO = 0.15128981 eigenvalues EBANDS = -5190.52319341 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59547964 eV energy without entropy = -846.74676945 energy(sigma->0) = -846.64590958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2274 total energy-change (2. order) :-0.3011678E-03 (-0.4585875E-05) number of electron 560.0000334 magnetization augmentation part 41.6676234 magnetization Broyden mixing: rms(total) = 0.89885E-03 rms(broyden)= 0.87658E-03 rms(prec ) = 0.10551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 7.1287 2.9397 2.4636 2.2194 1.1910 1.1910 1.0542 1.0542 1.0871 1.0871 0.9638 0.7170 0.7170 0.6944 0.6944 0.2266 0.5301 0.5301 0.3859 0.4887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78160.72590938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85574740 PAW double counting = 82527.21478031 -82130.63911225 entropy T*S EENTRO = 0.15134255 eigenvalues EBANDS = -5190.13131545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59578081 eV energy without entropy = -846.74712336 energy(sigma->0) = -846.64622833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1336608E-03 (-0.1375140E-05) number of electron 560.0000334 magnetization augmentation part 41.6676211 magnetization Broyden mixing: rms(total) = 0.61890E-03 rms(broyden)= 0.61669E-03 rms(prec ) = 0.71452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 7.3408 3.1983 2.5358 1.9133 1.4248 1.4248 1.1957 1.1957 1.0645 0.8751 0.8751 0.8910 0.8910 0.7226 0.7226 0.2266 0.6607 0.5299 0.5299 0.3859 0.4895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78160.77099031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85517603 PAW double counting = 82527.78623431 -82131.21089272 entropy T*S EENTRO = 0.15122972 eigenvalues EBANDS = -5190.08535754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59591447 eV energy without entropy = -846.74714419 energy(sigma->0) = -846.64632438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.7805853E-04 (-0.8381492E-06) number of electron 560.0000334 magnetization augmentation part 41.6676075 magnetization Broyden mixing: rms(total) = 0.37626E-03 rms(broyden)= 0.37559E-03 rms(prec ) = 0.44674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 7.4484 3.5105 2.5499 2.1679 2.1679 1.2594 1.2594 1.1147 1.1147 0.9629 0.9629 0.7163 0.7163 0.8344 0.8344 0.7647 0.7285 0.2266 0.5301 0.5301 0.3859 0.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78160.81696918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85537605 PAW double counting = 82528.50173232 -82131.92649344 entropy T*S EENTRO = 0.15119048 eigenvalues EBANDS = -5190.03951478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59599253 eV energy without entropy = -846.74718301 energy(sigma->0) = -846.64638936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.4093462E-04 (-0.3748074E-06) number of electron 560.0000334 magnetization augmentation part 41.6676251 magnetization Broyden mixing: rms(total) = 0.33048E-03 rms(broyden)= 0.32991E-03 rms(prec ) = 0.41262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 7.8059 3.8336 2.7091 2.3734 1.9402 1.2650 1.2650 1.2443 1.2443 1.0885 1.0885 0.9286 0.9286 0.7178 0.7178 0.7554 0.7554 0.6999 0.2266 0.5300 0.5300 0.3859 0.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78160.80801866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85516611 PAW double counting = 82527.89434800 -82131.31899106 entropy T*S EENTRO = 0.15116222 eigenvalues EBANDS = -5190.04838610 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59603346 eV energy without entropy = -846.74719569 energy(sigma->0) = -846.64642087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1431623E-04 (-0.1912442E-06) number of electron 560.0000334 magnetization augmentation part 41.6676410 magnetization Broyden mixing: rms(total) = 0.23848E-03 rms(broyden)= 0.23712E-03 rms(prec ) = 0.26880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 7.9356 4.0376 2.6304 2.5286 1.7852 1.7118 1.2941 1.2941 1.1339 1.1180 1.1180 0.9747 0.9747 0.7169 0.7169 0.8917 0.7770 0.7770 0.2266 0.6858 0.5300 0.5300 0.3859 0.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78160.82620753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85520369 PAW double counting = 82526.77009825 -82130.19453079 entropy T*S EENTRO = 0.15115131 eigenvalues EBANDS = -5190.03044873 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59604778 eV energy without entropy = -846.74719909 energy(sigma->0) = -846.64643155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4767746E-05 (-0.8774919E-07) number of electron 560.0000334 magnetization augmentation part 41.6676410 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46148.96151503 -Hartree energ DENC = -78160.81938542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85518777 PAW double counting = 82526.64402839 -82130.06845030 entropy T*S EENTRO = 0.15111726 eigenvalues EBANDS = -5190.03723628 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59605255 eV energy without entropy = -846.74716981 energy(sigma->0) = -846.64642497 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0912 2 -90.1096 3 -90.1439 4 -89.9220 5 -89.9650 6 -90.1061 7 -90.2693 8 -90.0485 9 -90.0652 10 -89.6096 11 -89.9216 12 -90.2146 13 -90.1038 14 -90.0055 15 -90.2146 16 -90.0709 17 -90.9439 18 -89.9259 19 -90.1860 20 -90.0753 21 -90.2487 22 -90.0097 23 -89.9990 24 -90.5366 25 -89.9268 26 -90.3256 27 -90.0868 28 -91.0680 29 -90.6404 30 -90.3951 31 -90.1253 32 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-802.11702 -794.46566 -778.19282 -8.72832 -1.07974 -2.13312 augment 337.17324 330.74102 328.80543 -0.50801 0.23211 2.70909 Kinetic 10563.46973 10460.19028 10427.40972 -10.29735 2.45579 41.01463 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3163932 -25.0059354 -41.0983148 6.4418185 0.4781457 0.8942665 in kB -11.0315041 -18.0103158 -29.6007175 4.6396659 0.3443804 0.6440880 external PRESSURE = -19.5475125 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-.609E+01 -.549E+01 -.126E+01 -.488E-04 -.200E-03 0.185E-03 -.663E+01 -.495E+01 -.196E+03 0.882E+01 0.415E+01 0.204E+03 -.215E+01 0.768E+00 -.801E+01 -.169E-04 -.807E-04 0.128E-03 0.357E+02 -.761E+02 -.205E+03 -.380E+02 0.815E+02 0.211E+03 0.222E+01 -.523E+01 -.650E+01 -.285E-04 0.181E-03 0.450E-03 ----------------------------------------------------------------------------------------------- -.928E+02 -.841E+02 0.478E+02 0.277E-12 -.341E-12 -.216E-11 0.928E+02 0.841E+02 -.477E+02 0.219E-02 -.385E-02 -.359E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.041035 0.015069 0.034089 3.58065 1.22216 7.20237 -0.056971 -0.052962 0.028817 2.95729 0.87648 14.27837 0.052554 -0.007226 -0.000299 0.91763 3.88766 3.51309 -0.025114 -0.008180 0.094211 0.84938 3.73618 10.84339 -0.220383 0.283883 -0.644687 3.36384 3.62790 5.36278 0.018596 0.007064 0.075972 3.31898 3.42079 12.58503 -0.005559 -0.030538 0.035319 1.19462 6.16473 8.95528 -0.035874 -0.148858 0.104496 3.63807 6.09720 7.19090 0.027421 0.019326 0.109005 3.07473 5.83516 14.37406 -0.009708 -0.022420 0.052396 1.04515 8.74535 3.44062 0.021345 -0.006353 0.100982 0.79931 8.55019 10.86674 0.189120 -0.011097 -0.058334 3.44327 8.50887 5.35962 -0.006071 -0.041708 0.107705 3.30102 8.20689 12.61603 -0.007544 0.015883 0.019838 6.02722 1.70194 9.06670 0.054242 -0.095461 -0.215778 8.41137 0.97806 7.22696 0.065895 0.004308 0.013195 7.90636 1.20220 14.46022 -0.050983 -0.007631 0.008903 5.75312 3.60997 3.48643 0.012292 0.015640 0.093985 5.78579 4.15253 10.80634 -0.180678 0.881164 -0.318806 8.19149 3.40094 5.38287 0.024339 0.005041 0.094082 8.10297 3.45201 12.56337 0.029218 -0.027654 -0.008242 6.09912 6.62892 9.02959 -0.063301 -0.053706 0.126887 8.47371 5.90592 7.15372 -0.010831 0.033413 0.087292 7.93857 6.42046 15.31475 0.025722 0.014632 -0.011051 5.82431 8.48726 3.46446 -0.002950 0.014622 0.094260 5.68854 9.02657 10.85883 0.345020 -0.645630 0.523557 8.28989 8.29991 5.31138 0.006646 -0.008224 0.134760 8.12792 8.35018 12.77733 -0.015443 -0.011904 0.001456 9.39513 3.79879 15.24123 -0.005820 -0.004493 0.019892 5.29113 2.13763 15.31395 -0.001073 -0.076184 -0.083336 6.09811 4.71650 16.92452 0.127128 -0.143720 -0.066080 0.63546 0.18203 2.42785 -0.013283 -0.007494 -0.033573 0.73207 0.31376 10.27931 -0.128359 0.030534 -0.124724 2.87554 2.37976 6.29488 -0.006590 0.043984 -0.024477 2.98289 1.84224 12.95184 0.014466 0.021412 -0.002024 1.44258 2.65182 2.52740 0.007077 0.005243 -0.044159 1.45982 2.72874 9.72879 -0.024806 -0.073477 -0.038184 4.01271 4.80434 6.28263 0.006871 -0.111262 -0.061376 3.43535 4.31379 13.94665 0.001840 0.003176 0.012160 4.47080 3.04400 4.31939 0.059883 -0.023156 -0.055205 4.30768 3.68722 11.26732 -0.502117 -0.662285 1.342264 2.10813 4.27747 4.56105 -0.072236 0.018748 -0.059256 1.86435 3.95700 12.05521 0.002546 0.000238 0.002501 2.54297 0.71836 8.35384 0.043115 0.000184 -0.028786 1.46388 0.73255 14.91953 -0.008792 0.011153 0.011185 0.07447 1.44374 7.88135 -0.019668 0.029646 -0.045640 8.72756 2.26746 15.41457 0.010951 0.032074 0.013135 0.43282 5.10407 2.57692 0.003307 -0.001223 -0.021755 0.62879 5.16990 10.11027 -0.215325 0.101109 -0.313834 2.94232 7.26556 6.29074 -0.023982 0.084218 -0.070033 3.61339 6.70529 13.10020 0.021133 0.012362 -0.036014 1.55355 7.46494 2.50534 0.000811 -0.013908 -0.036052 1.34154 7.61766 9.66182 -0.022898 0.084918 0.075784 4.04763 9.70253 6.29233 0.017152 -0.064675 -0.047140 3.62563 9.19881 13.86727 -0.009387 0.002993 0.007049 4.58206 7.92083 4.35471 0.066230 0.006793 -0.047422 4.22387 8.51366 11.33720 0.428970 0.302581 -0.554879 2.21342 9.14452 4.50882 -0.071901 0.020089 -0.059947 1.75419 8.47519 12.18267 -0.003827 0.012699 -0.013814 2.63791 5.65983 8.40368 0.019548 0.019895 -0.053132 0.21787 6.29261 7.66720 0.006835 0.045024 -0.050572 9.09287 5.32403 15.86824 -0.028940 0.022421 -0.006535 5.37499 9.65934 2.45523 0.032472 -0.020015 -0.030745 5.54627 0.81586 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0.94317 1.12583 2.52410 -0.000701 -0.005176 0.006163 1.88421 2.93589 1.71068 0.006987 -0.012356 0.020377 0.87289 5.99837 2.57787 -0.000360 -0.008159 0.011639 1.98471 7.71363 1.67129 0.001227 -0.009713 0.035227 5.71013 0.85173 2.54231 0.001267 -0.014526 -0.011600 6.65283 2.60701 1.68821 0.002119 -0.006656 0.025947 5.71277 5.72099 2.54868 0.005532 -0.007022 0.009073 6.70632 7.45709 1.67235 0.008058 -0.012035 0.031801 5.97071 2.27644 13.20482 -0.008523 0.026554 0.019436 0.78612 0.17732 14.48612 -0.020056 -0.012180 -0.012945 7.51886 8.39836 16.31492 0.017457 0.014380 0.012426 1.42439 2.62352 15.76040 0.017034 -0.001790 0.001968 1.02362 6.03034 15.33150 -0.017675 0.010424 -0.025260 8.09530 4.90502 17.96473 0.026724 -0.032369 -0.008206 5.38238 5.43648 18.87384 0.034847 -0.025870 0.058087 3.61739 6.62666 16.46861 -0.092911 0.171939 0.183708 ----------------------------------------------------------------------------------- total drift: -0.023209 -0.013138 0.026540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5960525480 eV energy without entropy= -846.7471698106 energy(sigma->0) = -846.64642497 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.501 2.114 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 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.993 0.508 2.133 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 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.931 0.456 2.005 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 0.886 0.427 1.911 29 0.622 0.949 0.467 2.038 30 0.625 0.972 0.492 2.089 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 2.971 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 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 2.996 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 2.950 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.951 0.007 4.198 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 4.187 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 1.240 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.240 2.981 0.010 4.232 95 1.228 3.002 0.005 4.235 96 1.247 2.975 0.011 4.233 97 1.244 2.953 0.011 4.208 98 1.247 2.955 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.244 2.955 0.011 4.210 101 1.247 2.951 0.011 4.209 102 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 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.159 116 0.155 0.006 0.000 0.161 117 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 108.15 239.31 16.11 363.57 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): 1063.038 User time (sec): 854.736 System time (sec): 208.302 Elapsed time (sec): 1063.502 Maximum memory used (kb): 947808. Average memory used (kb): N/A Minor page faults: 333307 Major page faults: 0 Voluntary context switches: 25846