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 17:02:13 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.340 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.316 0.599 0.614- 94 1.62 39 1.62 51 1.64 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 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 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.625 0.484 0.722- 95 1.64 101 1.65 92 1.66 100 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.372 0.688 0.559- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.869 0.520- 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 1.68 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 0.394 0.149 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.720 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.573 0.665- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.618 0.673- 117 0.97 10 1.62 95 0.562 0.337 0.701- 30 1.61 31 1.64 96 0.543 0.278 0.588- 110 0.98 30 1.65 97 0.834 0.784 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.157 0.650 0.621- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.570 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 0.233 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.771 0.861 0.696- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.105 0.619 0.655- 99 0.98 115 0.830 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.97 117 0.371 0.681 0.703- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303797690 0.089932700 0.609509630 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340492660 0.350959690 0.537219470 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316057320 0.598731310 0.613866220 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338907150 0.842214010 0.538539270 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811372400 0.123145000 0.617150060 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831587180 0.354076940 0.536232590 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814777870 0.658561280 0.653590320 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834150210 0.856610290 0.545393640 0.964036800 0.389499250 0.650574810 0.543195540 0.218910070 0.653468110 0.625112120 0.484229590 0.722260930 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306387850 0.189191940 0.552945670 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352907530 0.442764210 0.595325610 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191325660 0.406135140 0.514582830 0.260968990 0.073721060 0.356579720 0.150412210 0.075353510 0.636865090 0.007642540 0.148162020 0.336411780 0.895809510 0.232431110 0.657920530 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.371865400 0.688279860 0.559402800 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372052590 0.944128530 0.591876840 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180095900 0.869004340 0.519960130 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932869250 0.545970090 0.677341950 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780470060 0.200898580 0.556153960 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914354320 0.430697900 0.586295470 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699674640 0.437522960 0.514748200 0.752439570 0.100971920 0.360115750 0.667038070 0.099637680 0.652375490 0.501895550 0.189427200 0.338209490 0.393620580 0.148752910 0.663410550 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822082990 0.719616370 0.587256140 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883115110 0.978995580 0.593968700 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687012210 0.908924190 0.519548090 0.769855280 0.625497020 0.360065400 0.672359850 0.573359190 0.665233140 0.513820880 0.684917630 0.334504850 0.399307350 0.618485780 0.673056390 0.562136980 0.337228730 0.700862010 0.543427530 0.278338750 0.587566400 0.833618470 0.784155410 0.699627440 0.120963990 0.366236490 0.671673220 0.157013300 0.650495370 0.621237410 0.759022810 0.434803620 0.760850640 0.524168400 0.569668500 0.766239940 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 0.612936080 0.233267220 0.563587590 0.080922720 0.018211580 0.618332030 0.771111300 0.861451790 0.696142500 0.146013930 0.268810770 0.672701710 0.105468990 0.618573640 0.654534520 0.830105990 0.503103220 0.766746450 0.551999920 0.557953270 0.805586880 0.371351940 0.681369890 0.703262020 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 0.30379769 0.08993270 0.60950963 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34049266 0.35095969 0.53721947 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31605732 0.59873131 0.61386622 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33890715 0.84221401 0.53853927 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81137240 0.12314500 0.61715006 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83158718 0.35407694 0.53623259 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81477787 0.65856128 0.65359032 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83415021 0.85661029 0.54539364 0.96403680 0.38949925 0.65057481 0.54319554 0.21891007 0.65346811 0.62511212 0.48422959 0.72226093 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30638785 0.18919194 0.55294567 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35290753 0.44276421 0.59532561 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19132566 0.40613514 0.51458283 0.26096899 0.07372106 0.35657972 0.15041221 0.07535351 0.63686509 0.00764254 0.14816202 0.33641178 0.89580951 0.23243111 0.65792053 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37186540 0.68827986 0.55940280 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37205259 0.94412853 0.59187684 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18009590 0.86900434 0.51996013 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93286925 0.54597009 0.67734195 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78047006 0.20089858 0.55615396 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91435432 0.43069790 0.58629547 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69967464 0.43752296 0.51474820 0.75243957 0.10097192 0.36011575 0.66703807 0.09963768 0.65237549 0.50189555 0.18942720 0.33820949 0.39362058 0.14875291 0.66341055 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82208299 0.71961637 0.58725614 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88311511 0.97899558 0.59396870 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68701221 0.90892419 0.51954809 0.76985528 0.62549702 0.36006540 0.67235985 0.57335919 0.66523314 0.51382088 0.68491763 0.33450485 0.39930735 0.61848578 0.67305639 0.56213698 0.33722873 0.70086201 0.54342753 0.27833875 0.58756640 0.83361847 0.78415541 0.69962744 0.12096399 0.36623649 0.67167322 0.15701330 0.65049537 0.62123741 0.75902281 0.43480362 0.76085064 0.52416840 0.56966850 0.76623994 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 0.61293608 0.23326722 0.56358759 0.08092272 0.01821158 0.61833203 0.77111130 0.86145179 0.69614250 0.14601393 0.26881077 0.67270171 0.10546899 0.61857364 0.65453452 0.83010599 0.50310322 0.76674645 0.55199992 0.55795327 0.80558688 0.37135194 0.68136989 0.70326202 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96030191 0.87633301 14.27939657 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31786944 3.41986353 12.58580583 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07976366 5.83422948 14.38146136 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30241972 8.20680282 12.61672568 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90627230 1.19996429 14.45839412 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10325159 3.45023901 12.56268552 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93945629 6.41723185 15.31210487 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12822657 8.34708478 12.77730767 9.39388307 3.79540533 15.24145846 5.29307116 2.13312977 15.30924177 6.09129253 4.71848808 16.92089794 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98554125 1.84354680 12.95423421 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43884390 4.31443615 13.94709789 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86433846 3.95751077 12.05548187 2.54296535 0.71836160 8.35383557 1.46566471 0.73426871 14.92027153 0.07447136 1.44373813 7.88134753 8.72905452 2.26488311 15.41355164 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.62357545 6.70681921 13.10550979 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62539949 9.19989052 13.86630121 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75491208 8.46785637 12.18145954 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09017649 5.32010727 15.86855046 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60515002 1.95762005 13.02939701 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90976109 4.19685816 13.73554266 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81785359 4.26336373 12.05935611 7.33201195 0.98390270 8.43667655 6.49983241 0.97090144 15.28364422 4.89063085 1.84583925 7.92346370 3.83556489 1.44949596 15.54217007 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01063972 7.01217219 13.75804893 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60535623 9.53964621 13.91530863 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69446682 8.85684816 12.17180640 7.50171620 6.09504312 8.43549697 6.55168953 5.58699542 15.58486913 5.00683508 6.67405656 7.83667258 3.89097860 6.02672336 15.76814973 5.47764262 3.28606466 16.41957089 5.29533175 2.71222185 13.76531760 8.12304513 7.64106124 16.39064778 1.17871183 3.56872555 15.73574526 1.52998784 6.33863504 14.55415125 7.39616115 4.23686561 17.82496532 5.10766462 5.55103216 17.95122412 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 5.97264530 2.27303044 13.20354971 0.78853688 0.17745946 14.48608493 7.51395526 8.39426191 16.30900372 1.42280646 2.61937816 15.75984040 1.02772359 6.02757949 15.33422528 8.08881840 4.90239877 17.96309047 5.37886386 5.43687521 18.87303164 3.61857214 6.63948625 16.47579756 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236423E+04 (-0.2386308E+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 = 46156.53461423 -Hartree energ DENC = -76262.30745324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91193481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01277790 eigenvalues EBANDS = -1930.78896534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.42282478 eV energy without entropy = 4236.41004687 energy(sigma->0) = 4236.41856547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664208E+04 (-0.4564127E+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 = 46156.53461423 -Hartree energ DENC = -76262.30745324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91193481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01019178 eigenvalues EBANDS = -6594.99470660 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.78550261 eV energy without entropy = -427.79569439 energy(sigma->0) = -427.78889987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151522E+03 (-0.5129829E+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 = 46156.53461423 -Hartree energ DENC = -76262.30745324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91193481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18695505 eigenvalues EBANDS = -7110.32365163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.93768437 eV energy without entropy = -943.12463942 energy(sigma->0) = -943.00000272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229659E+02 (-0.1225146E+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 = 46156.53461423 -Hartree energ DENC = -76262.30745324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91193481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19096861 eigenvalues EBANDS = -7122.62425753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.23427671 eV energy without entropy = -955.42524532 energy(sigma->0) = -955.29793291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4042740E+00 (-0.4037388E+00) number of electron 560.0000429 magnetization augmentation part 51.8787656 magnetization Broyden mixing: rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01 rms(prec ) = 0.84377E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -76262.30745324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91193481 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19078403 eigenvalues EBANDS = -7123.02834700 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63855076 eV energy without entropy = -955.82933479 energy(sigma->0) = -955.70214544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079907E+03 (-0.4714549E+02) number of electron 560.0000359 magnetization augmentation part 42.2393550 magnetization Broyden mixing: rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01 rms(prec ) = 0.37963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 1.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -77587.30395683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.76320284 PAW double counting = 45905.95689524 -45509.32175450 entropy T*S EENTRO = 0.06590203 eigenvalues EBANDS = -5750.05992537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64785138 eV energy without entropy = -847.71375340 energy(sigma->0) = -847.66981872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.5685085E+00 (-0.1468117E+01) number of electron 560.0000357 magnetization augmentation part 41.5580023 magnetization Broyden mixing: rms(total) = 0.14762E+01 rms(broyden)= 0.14760E+01 rms(prec ) = 0.15065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 1.2842 1.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -77806.56515317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.90765684 PAW double counting = 65529.36544319 -65132.40847255 entropy T*S EENTRO = 0.10661089 eigenvalues EBANDS = -5541.73721331 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07934288 eV energy without entropy = -847.18595377 energy(sigma->0) = -847.11487984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3439295E+00 (-0.1712776E+00) number of electron 560.0000360 magnetization augmentation part 41.7719813 magnetization Broyden mixing: rms(total) = 0.60523E+00 rms(broyden)= 0.60515E+00 rms(prec ) = 0.62383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 1.0733 1.0733 2.3615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -77922.23525007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95522586 PAW double counting = 75861.50436159 -75464.58016286 entropy T*S EENTRO = 0.05276950 eigenvalues EBANDS = -5429.68414263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73541338 eV energy without entropy = -846.78818288 energy(sigma->0) = -846.75300322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.9688321E-01 (-0.6625576E-01) number of electron 560.0000361 magnetization augmentation part 41.7020154 magnetization Broyden mixing: rms(total) = 0.13776E+00 rms(broyden)= 0.13759E+00 rms(prec ) = 0.15257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 2.4659 1.1421 1.1421 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78041.43150317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20870544 PAW double counting = 83018.30975467 -82621.94591322 entropy T*S EENTRO = 0.08137481 eigenvalues EBANDS = -5315.11273393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63853017 eV energy without entropy = -846.71990498 energy(sigma->0) = -846.66565511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.1962791E-01 (-0.1768860E-01) number of electron 560.0000360 magnetization augmentation part 41.6679405 magnetization Broyden mixing: rms(total) = 0.14617E+00 rms(broyden)= 0.14555E+00 rms(prec ) = 0.16949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 2.4815 1.2940 1.0469 0.9057 0.4327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78070.40596991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13373370 PAW double counting = 83191.80230669 -82795.44264715 entropy T*S EENTRO = 0.12793394 eigenvalues EBANDS = -5287.08604474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61890226 eV energy without entropy = -846.74683620 energy(sigma->0) = -846.66154691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.1797810E-01 (-0.8204703E-02) number of electron 560.0000359 magnetization augmentation part 41.6634892 magnetization Broyden mixing: rms(total) = 0.12064E+00 rms(broyden)= 0.11985E+00 rms(prec ) = 0.13619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1434 2.5389 1.2021 1.1108 0.8553 0.8553 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78078.19217003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25232486 PAW double counting = 83087.98961015 -82691.59867741 entropy T*S EENTRO = 0.13452586 eigenvalues EBANDS = -5279.43832281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60092416 eV energy without entropy = -846.73545002 energy(sigma->0) = -846.64576612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2860806E-02 (-0.1097743E-01) number of electron 560.0000360 magnetization augmentation part 41.6698251 magnetization Broyden mixing: rms(total) = 0.80637E-01 rms(broyden)= 0.80045E-01 rms(prec ) = 0.10215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 2.5527 1.7019 1.0114 1.0114 1.0199 0.3626 0.3626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78088.17668576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36511934 PAW double counting = 83113.41394819 -82716.99533840 entropy T*S EENTRO = 0.12888735 eigenvalues EBANDS = -5269.59150092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60378497 eV energy without entropy = -846.73267232 energy(sigma->0) = -846.64674742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.1853400E-01 (-0.9525404E-02) number of electron 560.0000359 magnetization augmentation part 41.6706953 magnetization Broyden mixing: rms(total) = 0.66400E-01 rms(broyden)= 0.65877E-01 rms(prec ) = 0.79602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 2.5713 1.5576 1.0740 1.0740 1.0592 0.4009 0.4009 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78100.93475634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51076856 PAW double counting = 82801.23510756 -82404.74956329 entropy T*S EENTRO = 0.14093615 eigenvalues EBANDS = -5257.03952884 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58525097 eV energy without entropy = -846.72618712 energy(sigma->0) = -846.63222969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.3972995E-02 (-0.2726945E-02) number of electron 560.0000359 magnetization augmentation part 41.6675045 magnetization Broyden mixing: rms(total) = 0.36758E-01 rms(broyden)= 0.36432E-01 rms(prec ) = 0.50310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0881 2.5094 2.2807 1.0134 1.0134 0.9406 0.9406 0.4125 0.4125 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78107.32569582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56283607 PAW double counting = 82775.29135166 -82378.79460714 entropy T*S EENTRO = 0.14395666 eigenvalues EBANDS = -5250.71090464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58127798 eV energy without entropy = -846.72523464 energy(sigma->0) = -846.62926353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.4826759E-03 (-0.3271622E-02) number of electron 560.0000359 magnetization augmentation part 41.6667349 magnetization Broyden mixing: rms(total) = 0.52428E-01 rms(broyden)= 0.52021E-01 rms(prec ) = 0.69714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 2.4935 2.4935 1.0542 1.0542 1.0432 1.0432 0.5776 0.5776 0.4009 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78121.49812893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66232677 PAW double counting = 82534.81955780 -82138.27149819 entropy T*S EENTRO = 0.14775060 eigenvalues EBANDS = -5236.69258857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58079530 eV energy without entropy = -846.72854590 energy(sigma->0) = -846.63004550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.4006507E-02 (-0.1342726E-02) number of electron 560.0000359 magnetization augmentation part 41.6642812 magnetization Broyden mixing: rms(total) = 0.19066E-01 rms(broyden)= 0.18794E-01 rms(prec ) = 0.26347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 2.6049 2.3942 1.2542 1.2542 1.0283 1.0283 0.6263 0.6068 0.6068 0.4263 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78131.88511218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72349534 PAW double counting = 82478.51537639 -82081.94928036 entropy T*S EENTRO = 0.14781778 eigenvalues EBANDS = -5226.38087100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57678879 eV energy without entropy = -846.72460657 energy(sigma->0) = -846.62606138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1714184E-02 (-0.5351134E-03) number of electron 560.0000359 magnetization augmentation part 41.6660064 magnetization Broyden mixing: rms(total) = 0.16115E-01 rms(broyden)= 0.15961E-01 rms(prec ) = 0.22156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 2.7806 2.5128 1.1612 1.1612 1.1047 1.1047 0.6742 0.6742 0.6733 0.5983 0.4127 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78141.51326850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74660414 PAW double counting = 82481.39510872 -82084.81494484 entropy T*S EENTRO = 0.14926294 eigenvalues EBANDS = -5216.79305065 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57850298 eV energy without entropy = -846.72776592 energy(sigma->0) = -846.62825729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1408985E-02 (-0.2479226E-03) number of electron 560.0000359 magnetization augmentation part 41.6666862 magnetization Broyden mixing: rms(total) = 0.91837E-02 rms(broyden)= 0.91156E-02 rms(prec ) = 0.14016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 3.2118 2.5626 1.3597 1.3597 1.1942 1.1865 0.6979 0.6979 0.7325 0.6003 0.6003 0.4146 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78148.07921484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77095578 PAW double counting = 82458.40400204 -82061.81463897 entropy T*S EENTRO = 0.15106869 eigenvalues EBANDS = -5210.26386988 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57991196 eV energy without entropy = -846.73098065 energy(sigma->0) = -846.63026819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3925600E-02 (-0.2263936E-03) number of electron 560.0000359 magnetization augmentation part 41.6663006 magnetization Broyden mixing: rms(total) = 0.13898E-01 rms(broyden)= 0.13863E-01 rms(prec ) = 0.18248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 3.7029 2.5694 1.9829 1.1348 1.1348 1.0478 0.8762 0.8762 0.7280 0.7280 0.5294 0.5294 0.4114 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78157.05495564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79946510 PAW double counting = 82460.88350769 -82064.28889540 entropy T*S EENTRO = 0.15160798 eigenvalues EBANDS = -5201.32635252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58383756 eV energy without entropy = -846.73544554 energy(sigma->0) = -846.63437355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) :-0.2177124E-02 (-0.1161949E-03) number of electron 560.0000359 magnetization augmentation part 41.6660638 magnetization Broyden mixing: rms(total) = 0.56540E-02 rms(broyden)= 0.55627E-02 rms(prec ) = 0.69750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 4.0093 2.5981 1.9656 1.2170 1.2170 1.0536 0.9477 0.9477 0.7463 0.7463 0.5510 0.5510 0.5598 0.4121 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78161.80396322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80866730 PAW double counting = 82492.62464776 -82096.03227094 entropy T*S EENTRO = 0.15166360 eigenvalues EBANDS = -5196.58654442 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58601468 eV energy without entropy = -846.73767828 energy(sigma->0) = -846.63656922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1499348E-02 (-0.4409256E-04) number of electron 560.0000359 magnetization augmentation part 41.6654918 magnetization Broyden mixing: rms(total) = 0.56467E-02 rms(broyden)= 0.56394E-02 rms(prec ) = 0.74163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 4.3964 2.6235 2.1434 1.2649 1.2649 1.0880 1.0880 1.1182 0.7313 0.7313 0.6603 0.6603 0.5299 0.5299 0.4115 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78164.28727033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81735153 PAW double counting = 82500.16378130 -82103.57371994 entropy T*S EENTRO = 0.15198178 eigenvalues EBANDS = -5194.11142359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58751403 eV energy without entropy = -846.73949581 energy(sigma->0) = -846.63817463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1618478E-02 (-0.3066762E-04) number of electron 560.0000359 magnetization augmentation part 41.6648432 magnetization Broyden mixing: rms(total) = 0.25717E-02 rms(broyden)= 0.25266E-02 rms(prec ) = 0.32835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 5.4127 2.6751 2.4467 1.4797 1.1691 1.1691 1.0226 1.0226 0.9260 0.9260 0.7157 0.7157 0.5399 0.5399 0.2508 0.4120 0.5102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78166.53964311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82146089 PAW double counting = 82518.43527698 -82121.84971432 entropy T*S EENTRO = 0.15187628 eigenvalues EBANDS = -5191.86017445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58913251 eV energy without entropy = -846.74100879 energy(sigma->0) = -846.63975794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.9424146E-03 (-0.9083803E-05) number of electron 560.0000359 magnetization augmentation part 41.6648655 magnetization Broyden mixing: rms(total) = 0.18583E-02 rms(broyden)= 0.18540E-02 rms(prec ) = 0.22414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 6.0363 2.7231 2.5267 1.4718 1.4718 1.0045 1.0045 1.1099 1.1099 0.7109 0.7109 0.8218 0.8218 0.2508 0.4120 0.5404 0.5404 0.5161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78168.05546412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82164823 PAW double counting = 82526.04109301 -82129.45689196 entropy T*S EENTRO = 0.15186923 eigenvalues EBANDS = -5190.34411454 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59007493 eV energy without entropy = -846.74194415 energy(sigma->0) = -846.64069800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.3739621E-03 (-0.4143375E-05) number of electron 560.0000359 magnetization augmentation part 41.6650593 magnetization Broyden mixing: rms(total) = 0.15383E-02 rms(broyden)= 0.15366E-02 rms(prec ) = 0.19481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 6.8626 2.9709 2.5386 1.9886 1.2906 1.2906 0.9998 0.9998 0.9972 0.8913 0.8913 0.6978 0.6978 0.2508 0.7657 0.4120 0.5380 0.5380 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78168.46277976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81999115 PAW double counting = 82526.20127596 -82129.61730388 entropy T*S EENTRO = 0.15184586 eigenvalues EBANDS = -5189.93526344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59044889 eV energy without entropy = -846.74229475 energy(sigma->0) = -846.64106418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3292733E-03 (-0.1432206E-05) number of electron 560.0000359 magnetization augmentation part 41.6650655 magnetization Broyden mixing: rms(total) = 0.81948E-03 rms(broyden)= 0.81679E-03 rms(prec ) = 0.10050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 7.5081 3.0032 2.4277 2.4277 1.2658 1.2658 0.9910 0.9910 1.0434 1.0434 0.7154 0.7154 0.8867 0.8182 0.8182 0.2508 0.4121 0.5351 0.5351 0.5053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78168.83109730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81910067 PAW double counting = 82524.57746571 -82127.99393709 entropy T*S EENTRO = 0.15181896 eigenvalues EBANDS = -5189.56591435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59077816 eV energy without entropy = -846.74259712 energy(sigma->0) = -846.64138448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1098017E-03 (-0.1097186E-05) number of electron 560.0000359 magnetization augmentation part 41.6650361 magnetization Broyden mixing: rms(total) = 0.67329E-03 rms(broyden)= 0.66769E-03 rms(prec ) = 0.80144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 7.4816 3.1291 2.4676 2.3246 1.6024 1.0646 1.0646 1.0625 1.0625 1.0848 1.0848 0.7108 0.7108 0.7944 0.7944 0.2508 0.4121 0.5357 0.5357 0.6025 0.5035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78168.95246595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81939901 PAW double counting = 82522.76877234 -82126.18506692 entropy T*S EENTRO = 0.15177868 eigenvalues EBANDS = -5189.44509035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59088796 eV energy without entropy = -846.74266664 energy(sigma->0) = -846.64148085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5949312E-04 (-0.6095355E-06) number of electron 560.0000359 magnetization augmentation part 41.6650315 magnetization Broyden mixing: rms(total) = 0.36331E-03 rms(broyden)= 0.35913E-03 rms(prec ) = 0.50480E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 7.8007 3.7241 2.5997 2.3574 2.1253 1.2529 1.2529 1.0522 1.0522 1.0577 1.0577 0.8175 0.8175 0.7177 0.7177 0.8084 0.2508 0.6793 0.4121 0.5358 0.5358 0.5053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78168.93107514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81926733 PAW double counting = 82522.48513301 -82125.90134194 entropy T*S EENTRO = 0.15171279 eigenvalues EBANDS = -5189.46642872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59094746 eV energy without entropy = -846.74266024 energy(sigma->0) = -846.64151838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3807692E-04 (-0.4931291E-06) number of electron 560.0000359 magnetization augmentation part 41.6650242 magnetization Broyden mixing: rms(total) = 0.28269E-03 rms(broyden)= 0.28181E-03 rms(prec ) = 0.31596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 7.8411 4.0855 2.7249 2.5122 2.0777 1.2661 1.2661 1.0973 1.0973 0.9881 0.9881 1.0113 1.0113 0.7119 0.7119 0.7864 0.7864 0.2508 0.6502 0.5357 0.5357 0.4121 0.5055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78168.95751488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81947004 PAW double counting = 82521.93326983 -82125.34934935 entropy T*S EENTRO = 0.15169344 eigenvalues EBANDS = -5189.44033984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59098553 eV energy without entropy = -846.74267898 energy(sigma->0) = -846.64155001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.7203649E-05 (-0.1475729E-06) number of electron 560.0000359 magnetization augmentation part 41.6650242 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46156.53461423 -Hartree energ DENC = -78168.94310370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81938219 PAW double counting = 82521.65200435 -82125.06799758 entropy T*S EENTRO = 0.15166556 eigenvalues EBANDS = -5189.45472878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59099274 eV energy without entropy = -846.74265829 energy(sigma->0) = -846.64154792 -------------------------------------------------------------------------------------------------------- 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 -90.0929 2 -90.1099 3 -90.1423 4 -89.9233 5 -89.9637 6 -90.1067 7 -90.2663 8 -90.0464 9 -90.0646 10 -89.6110 11 -89.9227 12 -90.2139 13 -90.1042 14 -90.0008 15 -90.2137 16 -90.0719 17 -90.9451 18 -89.9271 19 -90.1777 20 -90.0769 21 -90.2390 22 -90.0081 23 -89.9998 24 -90.5205 25 -89.9279 26 -90.3280 27 -90.0880 28 -91.0622 29 -90.6317 30 -90.3976 31 -90.1411 32 -75.4775 33 -76.0806 34 -75.9858 35 -76.0287 36 -76.4720 37 -75.9466 38 -75.9805 39 -75.6437 40 -75.9888 41 -76.1196 42 -76.0102 43 -75.7427 44 -75.9713 45 -76.2445 46 -75.9475 47 -76.4736 48 -75.4602 49 -75.9342 50 -75.9400 51 -75.8026 52 -76.4588 53 -76.0615 54 -75.9973 55 -76.1169 56 -75.9963 57 -76.0846 58 -76.0061 59 -76.1504 60 -75.9406 61 -75.9143 62 -76.3206 63 -75.4666 64 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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 57550.50552 57691.98321-69086.14321 27.91265 288.56102 -219.08277 Hartree 67685.09589 67423.55234-56939.73834 36.07803 280.85388 -104.71372 E(xc) -2611.26846 -2609.17531 -2610.95503 0.89469 -0.08374 -0.50623 Local ************************118133.80306 -38.95087 -571.01609 283.90332 n-local -802.10795 -794.30228 -778.02574 -8.83040 -1.05567 -2.14499 augment 337.18468 330.68326 328.80281 -0.49253 0.26157 2.70640 Kinetic 10563.75412 10459.34756 10427.40243 -9.90660 2.77134 41.04539 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.2947396 -25.2980666 -41.2568285 6.7049717 0.2923113 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-.919E+02 -.852E+02 0.479E+02 -.355E-13 -.213E-12 0.128E-11 0.918E+02 0.851E+02 -.479E+02 0.230E-02 -.391E-03 0.176E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.038483 0.019794 0.031537 3.58065 1.22216 7.20237 -0.055795 -0.052548 0.029127 2.96030 0.87633 14.27940 -0.039484 0.001094 -0.015631 0.91763 3.88766 3.51309 -0.024537 -0.007783 0.093829 0.84938 3.73618 10.84339 -0.219192 0.288281 -0.635440 3.36384 3.62790 5.36278 0.018976 0.007337 0.077241 3.31787 3.41986 12.58581 0.032306 0.064853 0.011682 1.19462 6.16473 8.95528 -0.034145 -0.144219 0.111448 3.63807 6.09720 7.19090 0.027681 0.019747 0.110870 3.07976 5.83423 14.38146 -0.102597 0.027424 -0.252444 1.04515 8.74535 3.44062 0.021866 -0.006360 0.101105 0.79931 8.55019 10.86674 0.190493 -0.035613 -0.060424 3.44327 8.50887 5.35962 -0.006209 -0.042359 0.109141 3.30242 8.20680 12.61673 -0.003705 -0.080248 0.024081 6.02722 1.70194 9.06670 0.054950 -0.089434 -0.214408 8.41137 0.97806 7.22696 0.064443 0.004102 0.014684 7.90627 1.19996 14.45839 0.037575 0.009849 -0.016255 5.75312 3.60997 3.48643 0.011666 0.015650 0.093903 5.78579 4.15253 10.80634 -0.185479 0.879779 -0.302810 8.19149 3.40094 5.38287 0.023866 0.004543 0.093480 8.10325 3.45024 12.56269 -0.006480 0.004262 0.000139 6.09912 6.62892 9.02959 -0.066404 -0.057728 0.132109 8.47371 5.90592 7.15372 -0.011588 0.034528 0.089274 7.93946 6.41723 15.31210 -0.021855 -0.027699 0.008672 5.82431 8.48726 3.46446 -0.003427 0.014403 0.094457 5.68854 9.02657 10.85883 0.365492 -0.654211 0.547186 8.28989 8.29991 5.31138 0.006514 -0.008346 0.134790 8.12823 8.34708 12.77731 -0.001950 0.019588 -0.000972 9.39388 3.79541 15.24146 0.017349 0.028684 -0.004004 5.29307 2.13313 15.30924 0.000592 0.062658 0.084534 6.09129 4.71849 16.92090 0.210487 -0.149007 -0.073385 0.63546 0.18203 2.42785 -0.013553 -0.007508 -0.033692 0.73207 0.31376 10.27931 -0.124043 0.025235 -0.112361 2.87554 2.37976 6.29488 -0.006827 0.044097 -0.024828 2.98554 1.84355 12.95423 0.000388 -0.016991 -0.001604 1.44258 2.65182 2.52740 0.007008 0.005306 -0.044103 1.45982 2.72874 9.72879 -0.023938 -0.076088 -0.037977 4.01271 4.80434 6.28263 0.006628 -0.111965 -0.062242 3.43884 4.31444 13.94710 -0.008281 -0.024395 0.006478 4.47080 3.04400 4.31939 0.060199 -0.023070 -0.055577 4.30768 3.68722 11.26732 -0.519431 -0.671574 1.361676 2.10813 4.27747 4.56105 -0.072788 0.018684 -0.059688 1.86434 3.95751 12.05548 -0.002394 -0.007821 0.003760 2.54297 0.71836 8.35384 0.041973 -0.000044 -0.028071 1.46566 0.73427 14.92027 -0.014291 -0.013608 -0.012676 0.07447 1.44374 7.88135 -0.019429 0.028883 -0.044950 8.72905 2.26488 15.41355 -0.027183 -0.013000 -0.002693 0.43282 5.10407 2.57692 0.003191 -0.001351 -0.021618 0.62879 5.16990 10.11027 -0.215416 0.099974 -0.315391 2.94232 7.26556 6.29074 -0.024086 0.084724 -0.070938 3.62358 6.70682 13.10551 -0.045973 0.000714 0.045428 1.55355 7.46494 2.50534 0.000735 -0.013868 -0.036063 1.34154 7.61766 9.66182 -0.026435 0.082968 0.061714 4.04763 9.70253 6.29233 0.016911 -0.064680 -0.047484 3.62540 9.19989 13.86630 0.008199 -0.019375 0.007926 4.58206 7.92083 4.35471 0.066663 0.006976 -0.047976 4.22387 8.51366 11.33720 0.438875 0.313750 -0.565152 2.21342 9.14452 4.50882 -0.072337 0.020198 -0.060434 1.75491 8.46786 12.18146 0.001545 0.034465 0.002996 2.63791 5.65983 8.40368 0.019730 0.019431 -0.054868 0.21787 6.29261 7.66720 0.005220 0.044317 -0.053393 9.09018 5.32011 15.86855 0.001140 0.022864 -0.006877 5.37499 9.65934 2.45523 0.032473 -0.019922 -0.030790 5.54627 0.81586 10.35004 0.083236 -0.043850 0.236639 7.90330 1.93310 6.01566 -0.023118 0.066710 -0.034360 7.60515 1.95762 13.02940 -0.003806 0.009612 0.013007 6.27660 2.34148 2.54339 -0.003044 -0.009195 -0.037483 6.35765 3.19769 9.61702 0.057827 -0.048665 0.192744 8.50401 4.36893 6.64983 -0.002343 -0.109830 -0.089430 8.90976 4.19686 13.73554 -0.006331 0.010920 0.007405 9.43985 3.24281 4.36181 0.097202 -0.017787 -0.078230 9.16057 3.21527 11.41894 1.121690 -0.291096 -1.754054 6.91752 3.98328 4.56456 -0.073365 0.020891 -0.056275 6.81785 4.26336 12.05936 -0.005978 -0.000272 -0.004241 7.33201 0.98390 8.43668 -0.097533 0.030870 0.058677 6.49983 0.97090 15.28364 -0.024500 -0.018557 -0.000300 4.89063 1.84584 7.92346 0.035093 0.015964 0.046960 3.83556 1.44950 15.54217 0.028277 0.021911 0.018767 5.33828 4.79881 2.48351 0.016759 0.010111 -0.050431 5.66636 5.67604 10.26968 -0.179724 0.021699 -0.319498 7.98832 6.81285 5.89714 -0.018566 0.074467 -0.069251 8.01064 7.01217 13.75805 0.018524 0.008106 -0.022553 6.31671 7.20436 2.52549 0.008254 -0.000529 -0.032549 6.25662 8.12866 9.63391 -0.012427 0.112501 -0.057646 8.60621 9.23844 6.60336 0.006113 -0.079192 -0.065934 8.60536 9.53965 13.91531 0.022037 0.012740 0.000279 9.53717 8.16664 4.29089 0.095562 -0.003904 -0.076275 9.06503 8.10797 11.39279 -0.924020 0.202111 1.950094 7.01990 8.89665 4.49628 -0.082968 0.052954 -0.079694 6.69447 8.85685 12.17181 -0.018488 0.005477 -0.019134 7.50172 6.09504 8.43550 0.007986 -0.018717 -0.034457 6.55169 5.58700 15.58487 -0.028668 -0.002150 0.106854 5.00684 6.67406 7.83667 -0.035376 0.013588 -0.087106 3.89098 6.02672 15.76815 -0.010440 0.286882 0.444174 5.47764 3.28606 16.41957 -0.011942 0.020004 -0.010086 5.29533 2.71222 13.76532 -0.025185 0.005609 0.007739 8.12305 7.64106 16.39065 0.013069 0.003632 0.021239 1.17871 3.56873 15.73575 0.000082 0.002307 -0.000791 1.52999 6.33864 14.55415 0.040265 -0.009706 -0.010567 7.39616 4.23687 17.82497 -0.042374 -0.004635 -0.023778 5.10766 5.55103 17.95122 -0.065807 0.025742 -0.182396 0.94317 1.12583 2.52410 -0.000703 -0.005114 0.006166 1.88421 2.93589 1.71068 0.006869 -0.012354 0.020415 0.87289 5.99837 2.57787 -0.000383 -0.008148 0.011633 1.98471 7.71363 1.67129 0.001145 -0.009718 0.035267 5.71013 0.85173 2.54231 0.001216 -0.014534 -0.011609 6.65283 2.60701 1.68821 0.002051 -0.006683 0.025991 5.71277 5.72099 2.54868 0.005456 -0.007097 0.009046 6.70632 7.45709 1.67235 0.008006 -0.012079 0.031827 5.97265 2.27303 13.20355 0.015327 0.013935 -0.011168 0.78854 0.17746 14.48608 0.001198 0.010599 0.004539 7.51396 8.39426 16.30900 0.016523 0.018137 0.013737 1.42281 2.61938 15.75984 0.010657 0.005620 0.000087 1.02772 6.02758 15.33423 -0.028809 0.009030 -0.014498 8.08882 4.90240 17.96309 0.072294 0.012421 0.004949 5.37886 5.43688 18.87303 0.079817 -0.043671 0.186643 3.61857 6.63949 16.47580 0.095968 -0.245410 -0.297134 ----------------------------------------------------------------------------------- total drift: -0.019116 -0.014976 0.024566 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5909927359 eV energy without entropy= -846.7426582924 energy(sigma->0) = -846.64154792 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.985 0.502 2.118 4 0.627 0.982 0.504 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 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 0.628 1.002 0.530 2.161 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.933 0.458 2.009 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.428 1.912 29 0.622 0.949 0.467 2.038 30 0.625 0.972 0.492 2.090 31 0.621 0.947 0.467 2.035 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.236 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.996 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 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 1.240 2.989 0.007 4.235 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.246 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 4.239 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 4.246 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 2.953 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.005 4.199 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.244 92 1.240 2.965 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.240 2.976 0.010 4.226 95 1.228 3.000 0.005 4.233 96 1.247 2.977 0.011 4.234 97 1.244 2.954 0.011 4.209 98 1.247 2.955 0.011 4.213 99 1.245 2.957 0.010 4.212 100 1.245 2.953 0.011 4.209 101 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 0.148 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.154 0.006 0.000 0.160 116 0.156 0.006 0.000 0.162 117 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.15 239.30 16.11 363.56 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1091.658 User time (sec): 881.923 System time (sec): 209.735 Elapsed time (sec): 1092.032 Maximum memory used (kb): 946124. Average memory used (kb): N/A Minor page faults: 334145 Major page faults: 0 Voluntary context switches: 24866