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 02:25:41 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 0.089 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 0.352 0.538- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.318 0.599 0.615- 39 1.62 94 1.63 99 1.63 51 1.63 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 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.617- 66 1.64 47 1.65 76 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 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.657 0.653- 92 1.64 97 1.64 82 1.67 62 1.69 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.218 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.625 0.484 0.721- 95 1.63 100 1.64 92 1.65 101 1.68 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.307 0.189 0.553- 3 1.64 7 1.66 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 0.354 0.443 0.596- 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 1.68 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.192 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.076 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.375 0.688 0.561- 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 0.943 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 0.181 0.868 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.934 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 0.781 0.200 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 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.824 0.719 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.593- 17 1.66 28 1.71 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.68 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.671 0.572 0.664- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.675- 117 0.98 10 1.63 95 0.563 0.337 0.701- 30 1.61 31 1.63 96 0.545 0.277 0.588- 110 0.98 30 1.65 97 0.832 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.160 0.651 0.622- 114 0.98 10 1.63 100 0.756 0.435 0.760- 115 0.96 31 1.64 101 0.526 0.572 0.767- 116 0.96 31 1.68 102 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 0.614 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.107 0.618 0.654- 99 0.98 115 0.829 0.500 0.766- 100 0.96 116 0.551 0.558 0.806- 101 0.96 117 0.372 0.686 0.704- 94 0.98 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 0.304352820 0.089468320 0.609373470 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.341127820 0.351778750 0.537775800 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.318116930 0.598981440 0.614827650 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339531170 0.840731170 0.538761350 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812491350 0.122073700 0.616677170 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831540010 0.353794130 0.536168980 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814168480 0.656708630 0.653106160 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834660970 0.856564900 0.545195040 0.964338410 0.388815210 0.650556430 0.544828010 0.217868490 0.653713100 0.624784340 0.484052560 0.721363780 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307479360 0.189099990 0.552912730 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.354034460 0.442969680 0.596105740 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191604620 0.405923550 0.514736710 0.260968990 0.073721060 0.356579720 0.150853270 0.075570840 0.636867770 0.007642540 0.148162020 0.336411780 0.895822680 0.231652570 0.657627880 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374558860 0.688290790 0.560619880 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371865640 0.942971400 0.592057820 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180823590 0.867897380 0.519859860 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.934133650 0.545913230 0.677097320 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781190640 0.200161520 0.555802650 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914393240 0.430379470 0.586314850 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699674170 0.437282920 0.514720630 0.752439570 0.100971920 0.360115750 0.667701090 0.096433310 0.651624980 0.501895550 0.189427200 0.338209490 0.395137140 0.147525080 0.663392590 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823979810 0.718988170 0.586853530 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885401150 0.978758590 0.593423290 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687233180 0.908860510 0.519485960 0.769855280 0.625497020 0.360065400 0.671096160 0.571868030 0.664276070 0.513820880 0.684917630 0.334504850 0.399285290 0.618569510 0.675012100 0.562577810 0.336845330 0.700723140 0.544562010 0.277213690 0.587659520 0.831674900 0.782323420 0.699391710 0.120936710 0.364875960 0.671871790 0.159590800 0.650579620 0.621784810 0.756383690 0.434561870 0.759757240 0.526256730 0.572216490 0.767115200 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 0.613960310 0.233092550 0.563252710 0.081254760 0.018406590 0.618355880 0.770210810 0.860438480 0.695454680 0.145857230 0.267347600 0.672630910 0.106629720 0.617577540 0.654400150 0.828872610 0.499833120 0.766164210 0.550950100 0.557623600 0.806455530 0.371942000 0.686460390 0.703914680 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 0.30435282 0.08946832 0.60937347 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34112782 0.35177875 0.53777580 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31811693 0.59898144 0.61482765 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33953117 0.84073117 0.53876135 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81249135 0.12207370 0.61667717 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83154001 0.35379413 0.53616898 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81416848 0.65670863 0.65310616 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83466097 0.85656490 0.54519504 0.96433841 0.38881521 0.65055643 0.54482801 0.21786849 0.65371310 0.62478434 0.48405256 0.72136378 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30747936 0.18909999 0.55291273 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35403446 0.44296968 0.59610574 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19160462 0.40592355 0.51473671 0.26096899 0.07372106 0.35657972 0.15085327 0.07557084 0.63686777 0.00764254 0.14816202 0.33641178 0.89582268 0.23165257 0.65762788 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37455886 0.68829079 0.56061988 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37186564 0.94297140 0.59205782 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18082359 0.86789738 0.51985986 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93413365 0.54591323 0.67709732 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78119064 0.20016152 0.55580265 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91439324 0.43037947 0.58631485 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69967417 0.43728292 0.51472063 0.75243957 0.10097192 0.36011575 0.66770109 0.09643331 0.65162498 0.50189555 0.18942720 0.33820949 0.39513714 0.14752508 0.66339259 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82397981 0.71898817 0.58685353 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88540115 0.97875859 0.59342329 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68723318 0.90886051 0.51948596 0.76985528 0.62549702 0.36006540 0.67109616 0.57186803 0.66427607 0.51382088 0.68491763 0.33450485 0.39928529 0.61856951 0.67501210 0.56257781 0.33684533 0.70072314 0.54456201 0.27721369 0.58765952 0.83167490 0.78232342 0.69939171 0.12093671 0.36487596 0.67187179 0.15959080 0.65057962 0.62178481 0.75638369 0.43456187 0.75975724 0.52625673 0.57221649 0.76711520 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 0.61396031 0.23309255 0.56325271 0.08125476 0.01840659 0.61835588 0.77021081 0.86043848 0.69545468 0.14585723 0.26734760 0.67263091 0.10662972 0.61757754 0.65440015 0.82887261 0.49983312 0.76616421 0.55095010 0.55762360 0.80645553 0.37194200 0.68646039 0.70391468 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96571127 0.87180794 14.27620666 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32405864 3.42784471 12.59883935 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09983316 5.83666683 14.40398544 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30850037 8.19235355 12.62192850 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91717571 1.18952520 14.44731540 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10279195 3.44748322 12.56119529 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93351820 6.39917904 15.30076212 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13320358 8.34664249 12.77265493 9.39682206 3.78873983 15.24102786 5.30897847 2.12298028 15.31498132 6.08809854 4.71676304 16.89987980 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99617728 1.84265081 12.95346251 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44982507 4.31643831 13.96537452 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86705673 3.95544897 12.05908693 2.54296535 0.71836160 8.35383557 1.46996254 0.73638645 14.92033432 0.07447136 1.44373813 7.88134753 8.72918286 2.25729677 15.40669553 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64982139 6.70692571 13.13402315 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62357779 9.18861507 13.87054115 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76200292 8.45706980 12.17911044 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.10249721 5.31955321 15.86281934 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61217158 1.95043790 13.02116663 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91014034 4.19375528 13.73599669 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81784901 4.26102470 12.05871021 7.33201195 0.98390270 8.43667655 6.50629309 0.93967703 15.26606151 4.89063085 1.84583925 7.92346370 3.85034274 1.43753159 15.54174931 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02912294 7.00605080 13.74861671 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62763213 9.53733690 13.90253094 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69662002 8.85622764 12.17035084 7.50171620 6.09504312 8.43549697 6.53937573 5.57246508 15.56244720 5.00683508 6.67405656 7.83667258 3.89076364 6.02753925 15.81396747 5.48193821 3.28232869 16.41631749 5.30638649 2.70125890 13.76749918 8.10410636 7.62320975 16.38512518 1.17844600 3.55546811 15.74039730 1.55510382 6.33945600 14.56697556 7.37044472 4.23450992 17.79934950 5.12801398 5.57586059 17.97172943 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 5.98262573 2.27132840 13.19570425 0.79177238 0.17935970 14.48664368 7.50518060 8.38438789 16.29288970 1.42127952 2.60512057 15.75818172 1.03903411 6.01787317 15.33107731 8.07679995 4.87053387 17.94944994 5.36863408 5.43366280 18.89338209 3.62432187 6.68908971 16.49108787 -------------------------------------------------------------------------------------------------------- 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 1347 Maximum index for augmentation-charges 1356 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4235772E+04 (-0.2386211E+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 = 46149.63321817 -Hartree energ DENC = -76256.99438589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84758623 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01536721 eigenvalues EBANDS = -1929.78976266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.77193947 eV energy without entropy = 4235.75657225 energy(sigma->0) = 4235.76681706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662354E+04 (-0.4561843E+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 = 46149.63321817 -Hartree energ DENC = -76256.99438589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84758623 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01368067 eigenvalues EBANDS = -6592.14255204 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.58253645 eV energy without entropy = -426.59621713 energy(sigma->0) = -426.58709668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5161892E+03 (-0.5140007E+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 = 46149.63321817 -Hartree energ DENC = -76256.99438589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84758623 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18641811 eigenvalues EBANDS = -7108.50445361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.77170059 eV energy without entropy = -942.95811870 energy(sigma->0) = -942.83383996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1237559E+02 (-0.1232995E+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 = 46149.63321817 -Hartree energ DENC = -76256.99438589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84758623 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19025028 eigenvalues EBANDS = -7120.88387632 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.14729112 eV energy without entropy = -955.33754140 energy(sigma->0) = -955.21070788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4073310E+00 (-0.4067819E+00) number of electron 560.0000449 magnetization augmentation part 51.8770340 magnetization Broyden mixing: rms(total) = 0.81203E+01 rms(broyden)= 0.81147E+01 rms(prec ) = 0.84329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -76256.99438589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84758623 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19004232 eigenvalues EBANDS = -7121.29099932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.55462209 eV energy without entropy = -955.74466441 energy(sigma->0) = -955.61796953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1079844E+03 (-0.4714903E+02) number of electron 560.0000373 magnetization augmentation part 42.2356600 magnetization Broyden mixing: rms(total) = 0.37592E+01 rms(broyden)= 0.37569E+01 rms(prec ) = 0.37927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 1.1337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -77579.15296768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.68981900 PAW double counting = 45882.04175484 -45485.39472365 entropy T*S EENTRO = 0.06448070 eigenvalues EBANDS = -5751.16902422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57027185 eV energy without entropy = -847.63475254 energy(sigma->0) = -847.59176541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5494737E+00 (-0.1467595E+01) number of electron 560.0000370 magnetization augmentation part 41.5549073 magnetization Broyden mixing: rms(total) = 0.14743E+01 rms(broyden)= 0.14741E+01 rms(prec ) = 0.15046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 1.2821 1.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -77797.78822434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.81354575 PAW double counting = 65470.91966037 -65073.94531783 entropy T*S EENTRO = 0.10845340 eigenvalues EBANDS = -5543.47930461 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02079810 eV energy without entropy = -847.12925150 energy(sigma->0) = -847.05694923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.3366258E+00 (-0.1827254E+00) number of electron 560.0000376 magnetization augmentation part 41.7713884 magnetization Broyden mixing: rms(total) = 0.61159E+00 rms(broyden)= 0.61150E+00 rms(prec ) = 0.63093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 1.0676 1.0676 2.3459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -77911.20931027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.83253283 PAW double counting = 75701.98459287 -75305.04283802 entropy T*S EENTRO = 0.04544497 eigenvalues EBANDS = -5433.64498387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68417233 eV energy without entropy = -846.72961730 energy(sigma->0) = -846.69932065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.7817026E-01 (-0.7582327E-01) number of electron 560.0000376 magnetization augmentation part 41.7007779 magnetization Broyden mixing: rms(total) = 0.14492E+00 rms(broyden)= 0.14470E+00 rms(prec ) = 0.15906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.4608 1.1214 1.1214 0.8131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78036.11853268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.03591945 PAW double counting = 82857.53116781 -82461.14143381 entropy T*S EENTRO = 0.04038895 eigenvalues EBANDS = -5313.30390095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60600206 eV energy without entropy = -846.64639102 energy(sigma->0) = -846.61946505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.1578904E-01 (-0.1495258E-01) number of electron 560.0000375 magnetization augmentation part 41.6680579 magnetization Broyden mixing: rms(total) = 0.12739E+00 rms(broyden)= 0.12693E+00 rms(prec ) = 0.14044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 2.4929 1.1753 1.1075 0.6790 0.6790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78063.93895754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96151687 PAW double counting = 83137.78933828 -82741.41200097 entropy T*S EENTRO = 0.05798452 eigenvalues EBANDS = -5286.39848335 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59021302 eV energy without entropy = -846.64819754 energy(sigma->0) = -846.60954119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.1866503E-01 (-0.3538612E-02) number of electron 560.0000374 magnetization augmentation part 41.6642623 magnetization Broyden mixing: rms(total) = 0.98104E-01 rms(broyden)= 0.97520E-01 rms(prec ) = 0.11211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 2.5312 1.5288 1.0236 1.0148 1.0148 0.3614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78074.23799878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12977912 PAW double counting = 83059.04016041 -82662.62703844 entropy T*S EENTRO = 0.08379103 eigenvalues EBANDS = -5276.31063050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57154799 eV energy without entropy = -846.65533902 energy(sigma->0) = -846.59947833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4083 total energy-change (2. order) : 0.2065454E-01 (-0.4409273E-02) number of electron 560.0000378 magnetization augmentation part 41.6673542 magnetization Broyden mixing: rms(total) = 0.12157E+00 rms(broyden)= 0.12082E+00 rms(prec ) = 0.14520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 2.5163 1.7095 0.9533 0.9298 0.9298 0.4481 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78086.65860608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32975793 PAW double counting = 82752.58170384 -82356.08748356 entropy T*S EENTRO = 0.11874270 eigenvalues EBANDS = -5264.18539745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55089345 eV energy without entropy = -846.66963615 energy(sigma->0) = -846.59047435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.1825263E-01 (-0.3314283E-02) number of electron 560.0000374 magnetization augmentation part 41.6630885 magnetization Broyden mixing: rms(total) = 0.52486E-01 rms(broyden)= 0.51549E-01 rms(prec ) = 0.62183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 2.5291 1.6936 1.0119 1.0035 1.0035 0.4746 0.4746 0.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78092.40158470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37788328 PAW double counting = 82675.80566757 -82279.30010157 entropy T*S EENTRO = 0.12976741 eigenvalues EBANDS = -5258.49466198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53264082 eV energy without entropy = -846.66240822 energy(sigma->0) = -846.57589662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.2857076E-02 (-0.2434142E-02) number of electron 560.0000374 magnetization augmentation part 41.6661770 magnetization Broyden mixing: rms(total) = 0.34668E-01 rms(broyden)= 0.34515E-01 rms(prec ) = 0.44708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 2.5521 1.5116 1.2409 1.2409 1.0746 0.5666 0.5666 0.4023 0.3105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78099.32573873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43312436 PAW double counting = 82610.53884897 -82214.00973810 entropy T*S EENTRO = 0.13350889 eigenvalues EBANDS = -5251.65017829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52978374 eV energy without entropy = -846.66329263 energy(sigma->0) = -846.57428670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.3465951E-02 (-0.7631980E-03) number of electron 560.0000374 magnetization augmentation part 41.6658178 magnetization Broyden mixing: rms(total) = 0.21241E-01 rms(broyden)= 0.21206E-01 rms(prec ) = 0.31172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 2.5746 2.0916 1.2467 1.2467 1.0117 0.8509 0.8509 0.4421 0.4421 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78108.90308345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50789236 PAW double counting = 82556.07490624 -82159.52691141 entropy T*S EENTRO = 0.13790369 eigenvalues EBANDS = -5242.16741438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52631779 eV energy without entropy = -846.66422148 energy(sigma->0) = -846.57228568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1006055E-02 (-0.6485890E-03) number of electron 560.0000374 magnetization augmentation part 41.6648275 magnetization Broyden mixing: rms(total) = 0.18644E-01 rms(broyden)= 0.18540E-01 rms(prec ) = 0.27385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0841 2.5862 1.7416 1.4847 1.4847 1.0237 0.9672 0.9672 0.4717 0.4717 0.4317 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78123.79880043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60455218 PAW double counting = 82426.41706832 -82029.83682113 entropy T*S EENTRO = 0.14230439 eigenvalues EBANDS = -5227.40400422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52531173 eV energy without entropy = -846.66761612 energy(sigma->0) = -846.57274653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.2313660E-02 (-0.1802268E-02) number of electron 560.0000375 magnetization augmentation part 41.6642614 magnetization Broyden mixing: rms(total) = 0.37979E-01 rms(broyden)= 0.37759E-01 rms(prec ) = 0.49695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 2.6526 2.6526 1.3620 1.3620 1.0668 1.0668 0.7455 0.7455 0.4246 0.4246 0.2917 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78127.37847805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61410894 PAW double counting = 82442.19865353 -82045.61836853 entropy T*S EENTRO = 0.14113777 eigenvalues EBANDS = -5223.83506821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52762539 eV energy without entropy = -846.66876316 energy(sigma->0) = -846.57467132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6310965E-03 (-0.1293914E-02) number of electron 560.0000374 magnetization augmentation part 41.6634449 magnetization Broyden mixing: rms(total) = 0.19652E-01 rms(broyden)= 0.19295E-01 rms(prec ) = 0.25855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 2.5745 2.5745 1.6102 1.6102 1.0526 1.0526 0.7574 0.7574 0.5256 0.4429 0.4429 0.2951 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78136.27548150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65774411 PAW double counting = 82358.10316866 -81961.50412524 entropy T*S EENTRO = 0.14498624 eigenvalues EBANDS = -5215.00367574 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52699430 eV energy without entropy = -846.67198054 energy(sigma->0) = -846.57532304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1337312E-02 (-0.3860213E-03) number of electron 560.0000374 magnetization augmentation part 41.6628415 magnetization Broyden mixing: rms(total) = 0.10767E-01 rms(broyden)= 0.10648E-01 rms(prec ) = 0.15540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0869 2.7104 2.4893 1.7392 1.7392 1.0545 1.0545 0.9244 0.9244 0.6125 0.6125 0.4303 0.4303 0.2954 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78140.75537178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66831683 PAW double counting = 82386.57793403 -81989.97979550 entropy T*S EENTRO = 0.14467443 eigenvalues EBANDS = -5210.53447877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52833161 eV energy without entropy = -846.67300604 energy(sigma->0) = -846.57655642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3009115E-02 (-0.2175441E-03) number of electron 560.0000374 magnetization augmentation part 41.6629379 magnetization Broyden mixing: rms(total) = 0.10356E-01 rms(broyden)= 0.10323E-01 rms(prec ) = 0.13327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1174 3.3102 2.5413 1.6904 1.4562 1.4562 1.0806 0.9464 0.8451 0.8451 0.7045 0.5120 0.4387 0.4387 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78148.23704896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68769921 PAW double counting = 82400.33100279 -82003.72861063 entropy T*S EENTRO = 0.14625463 eigenvalues EBANDS = -5203.08102694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53134072 eV energy without entropy = -846.67759536 energy(sigma->0) = -846.58009227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.2668821E-02 (-0.1499621E-03) number of electron 560.0000374 magnetization augmentation part 41.6638712 magnetization Broyden mixing: rms(total) = 0.74581E-02 rms(broyden)= 0.73631E-02 rms(prec ) = 0.10329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 4.1755 2.5463 2.1624 1.6373 1.6373 1.0377 1.0377 0.8147 0.8147 0.8329 0.5702 0.5702 0.4322 0.4322 0.2953 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78153.57874093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69892733 PAW double counting = 82394.61718909 -81998.00971871 entropy T*S EENTRO = 0.14726358 eigenvalues EBANDS = -5197.75931907 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53400954 eV energy without entropy = -846.68127312 energy(sigma->0) = -846.58309740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2445869E-02 (-0.6241712E-04) number of electron 560.0000374 magnetization augmentation part 41.6636615 magnetization Broyden mixing: rms(total) = 0.91778E-02 rms(broyden)= 0.91619E-02 rms(prec ) = 0.12232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 4.5935 2.4931 2.4931 1.6073 1.6073 1.0384 1.0384 0.7658 0.7658 0.8358 0.7477 0.7477 0.5044 0.4350 0.4350 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78157.52126561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70767826 PAW double counting = 82409.27660703 -82012.67088122 entropy T*S EENTRO = 0.14723642 eigenvalues EBANDS = -5193.82621947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53645541 eV energy without entropy = -846.68369184 energy(sigma->0) = -846.58553422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.7379910E-03 (-0.2498415E-04) number of electron 560.0000374 magnetization augmentation part 41.6634052 magnetization Broyden mixing: rms(total) = 0.25541E-02 rms(broyden)= 0.24827E-02 rms(prec ) = 0.34504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 5.3480 2.7311 2.3970 1.6193 1.6193 1.1414 1.1414 1.0968 0.7908 0.7908 0.7825 0.7825 0.6700 0.5227 0.4348 0.4348 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78159.00456265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71075399 PAW double counting = 82419.74309349 -82023.13930185 entropy T*S EENTRO = 0.14712046 eigenvalues EBANDS = -5192.34468602 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53719340 eV energy without entropy = -846.68431387 energy(sigma->0) = -846.58623356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) :-0.8057609E-03 (-0.1337970E-04) number of electron 560.0000374 magnetization augmentation part 41.6628667 magnetization Broyden mixing: rms(total) = 0.20567E-02 rms(broyden)= 0.20193E-02 rms(prec ) = 0.24351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 5.9342 2.6911 2.3740 1.5228 1.5228 1.5705 1.0746 1.0746 0.9485 0.9485 0.7910 0.7910 0.6749 0.6749 0.5193 0.4348 0.4348 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78160.23384030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71334000 PAW double counting = 82423.41590698 -82026.81394456 entropy T*S EENTRO = 0.14693306 eigenvalues EBANDS = -5191.11678352 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53799917 eV energy without entropy = -846.68493223 energy(sigma->0) = -846.58697685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2139 total energy-change (2. order) :-0.3299311E-03 (-0.3412025E-05) number of electron 560.0000374 magnetization augmentation part 41.6629411 magnetization Broyden mixing: rms(total) = 0.11025E-02 rms(broyden)= 0.10990E-02 rms(prec ) = 0.14332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 6.5416 2.6927 2.2734 2.2734 1.5907 1.5907 1.1317 1.1317 0.9878 0.9538 0.9538 0.7964 0.7964 0.6646 0.6646 0.5185 0.4348 0.4348 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78160.70960643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71344931 PAW double counting = 82423.51911954 -82026.91710808 entropy T*S EENTRO = 0.14690234 eigenvalues EBANDS = -5190.64147495 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53832910 eV energy without entropy = -846.68523144 energy(sigma->0) = -846.58729654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) :-0.2962622E-03 (-0.2687686E-05) number of electron 560.0000374 magnetization augmentation part 41.6629919 magnetization Broyden mixing: rms(total) = 0.94889E-03 rms(broyden)= 0.93935E-03 rms(prec ) = 0.12877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 7.1608 3.0667 2.4754 2.3823 1.4863 1.4863 1.5005 1.0977 1.0977 0.9118 0.9118 0.7857 0.7857 0.7378 0.7378 0.6725 0.5211 0.4348 0.4348 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78161.07343869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71276111 PAW double counting = 82423.36581593 -82026.76406575 entropy T*S EENTRO = 0.14679209 eigenvalues EBANDS = -5190.27687921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53862536 eV energy without entropy = -846.68541745 energy(sigma->0) = -846.58755605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1048598E-03 (-0.1116676E-05) number of electron 560.0000374 magnetization augmentation part 41.6630247 magnetization Broyden mixing: rms(total) = 0.63352E-03 rms(broyden)= 0.63296E-03 rms(prec ) = 0.85616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 7.3247 2.6947 2.6947 2.6812 1.6633 1.4404 1.4404 1.0521 1.0521 1.0533 1.0533 0.7913 0.7913 0.8067 0.8067 0.6392 0.6392 0.5189 0.4348 0.4348 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78161.20227100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71255716 PAW double counting = 82423.83064859 -82027.22919648 entropy T*S EENTRO = 0.14674738 eigenvalues EBANDS = -5190.14760503 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53873022 eV energy without entropy = -846.68547760 energy(sigma->0) = -846.58764601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2446687E-04 (-0.5054925E-06) number of electron 560.0000374 magnetization augmentation part 41.6630208 magnetization Broyden mixing: rms(total) = 0.34456E-03 rms(broyden)= 0.33872E-03 rms(prec ) = 0.40136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 7.4789 3.2063 2.3544 2.3544 2.3640 1.4857 1.4857 1.0779 1.0779 1.1040 1.0082 0.7872 0.7872 0.8868 0.8868 0.7082 0.7082 0.6726 0.5203 0.4348 0.4348 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78161.22118964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71301277 PAW double counting = 82423.15796581 -82026.55637662 entropy T*S EENTRO = 0.14675884 eigenvalues EBANDS = -5190.12931500 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53875469 eV energy without entropy = -846.68551352 energy(sigma->0) = -846.58767430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2793266E-04 (-0.3214269E-06) number of electron 560.0000374 magnetization augmentation part 41.6629938 magnetization Broyden mixing: rms(total) = 0.39095E-03 rms(broyden)= 0.39054E-03 rms(prec ) = 0.46549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 7.8436 3.8023 2.6225 2.3794 2.3794 1.5363 1.5363 1.0667 1.0667 1.1238 1.1238 0.7893 0.7893 0.9174 0.9174 0.8295 0.8295 0.6727 0.6727 0.5199 0.4348 0.4348 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78161.21478865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71296201 PAW double counting = 82423.52784894 -82026.92645624 entropy T*S EENTRO = 0.14670496 eigenvalues EBANDS = -5190.13544279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53878262 eV energy without entropy = -846.68548757 energy(sigma->0) = -846.58768427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1144079E-04 (-0.1533105E-06) number of electron 560.0000374 magnetization augmentation part 41.6629854 magnetization Broyden mixing: rms(total) = 0.20802E-03 rms(broyden)= 0.20696E-03 rms(prec ) = 0.22927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 7.8780 3.9554 2.6475 2.4123 2.4123 1.4519 1.4519 1.2751 1.2751 1.1699 1.1699 0.7881 0.7881 0.8966 0.8966 0.9692 0.7788 0.7788 0.6743 0.6743 0.5199 0.4348 0.4348 0.2953 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78161.22009999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71303980 PAW double counting = 82423.62834768 -82027.02696630 entropy T*S EENTRO = 0.14668195 eigenvalues EBANDS = -5190.13018637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53879406 eV energy without entropy = -846.68547601 energy(sigma->0) = -846.58768804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3389934E-05 (-0.1124077E-06) number of electron 560.0000374 magnetization augmentation part 41.6629854 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.63321817 -Hartree energ DENC = -78161.21498164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71295064 PAW double counting = 82423.24259588 -82026.64113095 entropy T*S EENTRO = 0.14666789 eigenvalues EBANDS = -5190.13528844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53879745 eV energy without entropy = -846.68546534 energy(sigma->0) = -846.58768675 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57543.12456 57709.47527-69103.15564 21.89063 290.96811 -214.29005 Hartree 67681.05236 67430.50629-56950.29747 31.79143 287.81504 -104.23492 E(xc) -2611.12579 -2609.01055 -2610.82641 0.88638 -0.07234 -0.50913 Local ************************118160.27304 -28.23395 -581.96416 279.14261 n-local -802.69397 -794.25993 -778.36383 -8.98302 -1.36706 -1.89155 augment 337.25830 330.57622 328.86583 -0.48074 0.34485 2.66957 Kinetic 10564.15787 10457.03304 10427.41303 -9.53334 3.84847 40.51361 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6715083 -25.6728252 -42.4942562 7.3373868 -0.4270812 1.4001435 in kB -11.2872728 -18.4906376 -30.6061326 5.2846915 -0.3076017 1.0084417 external PRESSURE = -20.1280143 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.028847 0.038794 0.023829 3.58065 1.22216 7.20237 -0.059769 -0.052914 0.030395 2.96571 0.87181 14.27621 0.068777 0.011876 0.087517 0.91763 3.88766 3.51309 -0.025419 -0.007395 0.093814 0.84938 3.73618 10.84339 -0.095882 0.284342 -0.537095 3.36384 3.62790 5.36278 0.018237 0.006334 0.074927 3.32406 3.42784 12.59884 -0.014511 -0.056298 -0.127824 1.19462 6.16473 8.95528 -0.032459 -0.129967 0.101852 3.63807 6.09720 7.19090 0.022627 0.017428 0.108217 3.09983 5.83667 14.40399 -0.008618 -0.009216 0.036689 1.04515 8.74535 3.44062 0.020936 -0.006273 0.100266 0.79931 8.55019 10.86674 0.279516 -0.074753 -0.028459 3.44327 8.50887 5.35962 -0.006147 -0.041112 0.106014 3.30850 8.19235 12.62193 -0.022553 0.141917 -0.085589 6.02722 1.70194 9.06670 0.051720 -0.091409 -0.219116 8.41137 0.97806 7.22696 0.070030 0.003917 0.010890 7.91718 1.18953 14.44732 -0.091891 0.008282 0.027670 5.75312 3.60997 3.48643 0.012094 0.016324 0.093610 5.78579 4.15253 10.80634 -0.213484 0.863405 -0.329359 8.19149 3.40094 5.38287 0.024512 0.005287 0.093048 8.10279 3.44748 12.56120 0.029442 0.014110 0.030076 6.09912 6.62892 9.02959 -0.061429 -0.052879 0.119685 8.47371 5.90592 7.15372 -0.006141 0.033369 0.084096 7.93352 6.39918 15.30076 0.132569 0.193879 -0.024725 5.82431 8.48726 3.46446 -0.002509 0.014676 0.093310 5.68854 9.02657 10.85883 0.363192 -0.651433 0.543555 8.28989 8.29991 5.31138 0.006931 -0.006888 0.134348 8.13320 8.34664 12.77265 -0.032042 -0.047733 0.042830 9.39682 3.78874 15.24103 0.034922 0.019453 -0.044523 5.30898 2.12298 15.31498 -0.071370 -0.199561 -0.220198 6.08810 4.71676 16.89988 -0.557718 0.421328 0.542787 0.63546 0.18203 2.42785 -0.013216 -0.007334 -0.033643 0.73207 0.31376 10.27931 -0.124503 0.004236 -0.077971 2.87554 2.37976 6.29488 -0.006097 0.044014 -0.024501 2.99618 1.84265 12.95346 0.003695 0.059297 0.045478 1.44258 2.65182 2.52740 0.007137 0.004913 -0.044263 1.45982 2.72874 9.72879 -0.031539 -0.073340 -0.030965 4.01271 4.80434 6.28263 0.007611 -0.110102 -0.060678 3.44983 4.31644 13.96537 0.005099 -0.085601 -0.056442 4.47080 3.04400 4.31939 0.059725 -0.023226 -0.054794 4.30768 3.68722 11.26732 -0.545648 -0.642935 1.479531 2.10813 4.27747 4.56105 -0.071852 0.018824 -0.058709 1.86706 3.95545 12.05909 -0.002323 0.002208 0.010774 2.54297 0.71836 8.35384 0.041692 -0.001260 -0.028244 1.46996 0.73639 14.92033 0.016988 -0.008575 -0.034358 0.07447 1.44374 7.88135 -0.022097 0.025655 -0.041534 8.72918 2.25730 15.40670 -0.025036 0.018349 0.031315 0.43282 5.10407 2.57692 0.003398 -0.001505 -0.021613 0.62879 5.16990 10.11027 -0.210069 0.089710 -0.294684 2.94232 7.26556 6.29074 -0.023136 0.083819 -0.069361 3.64982 6.70693 13.13402 0.016455 -0.013036 -0.090850 1.55355 7.46494 2.50534 0.000831 -0.014035 -0.035794 1.34154 7.61766 9.66182 -0.034946 0.076925 0.046007 4.04763 9.70253 6.29233 0.017620 -0.064837 -0.046872 3.62358 9.18862 13.87054 -0.019881 0.076970 0.014299 4.58206 7.92083 4.35471 0.065732 0.006644 -0.046623 4.22387 8.51366 11.33720 0.397552 0.237353 -0.463987 2.21342 9.14452 4.50882 -0.071434 0.020085 -0.059299 1.76200 8.45707 12.17911 -0.028667 -0.012697 -0.014818 2.63791 5.65983 8.40368 0.021485 0.019426 -0.052977 0.21787 6.29261 7.66720 0.003549 0.041621 -0.051161 9.10250 5.31955 15.86282 -0.187379 -0.034190 0.008809 5.37499 9.65934 2.45523 0.032317 -0.019871 -0.030714 5.54627 0.81586 10.35004 0.084471 -0.050383 0.240293 7.90330 1.93310 6.01566 -0.023563 0.066054 -0.033395 7.61217 1.95044 13.02117 -0.011718 0.022221 0.012043 6.27660 2.34148 2.54339 -0.002937 -0.009702 -0.037452 6.35765 3.19769 9.61702 0.058861 -0.045367 0.192623 8.50401 4.36893 6.64983 -0.003440 -0.109323 -0.088685 8.91014 4.19376 13.73600 -0.042452 -0.013003 -0.001054 9.43985 3.24281 4.36181 0.097332 -0.017982 -0.078202 9.16057 3.21527 11.41894 1.168629 -0.275311 -1.790416 6.91752 3.98328 4.56456 -0.073590 0.020891 -0.056156 6.81785 4.26102 12.05871 0.008722 0.006010 0.031341 7.33201 0.98390 8.43668 -0.099907 0.031211 0.062079 6.50629 0.93968 15.26606 -0.015863 0.197827 0.062745 4.89063 1.84584 7.92346 0.037909 0.016381 0.048588 3.85034 1.43753 15.54175 -0.028279 0.011713 -0.033852 5.33828 4.79881 2.48351 0.016516 0.009633 -0.050519 5.66636 5.67604 10.26968 -0.175566 0.024365 -0.311014 7.98832 6.81285 5.89714 -0.019180 0.073504 -0.067817 8.02912 7.00605 13.74862 -0.081141 -0.015536 0.066795 6.31671 7.20436 2.52549 0.008150 -0.000788 -0.031994 6.25662 8.12866 9.63391 -0.009876 0.109651 -0.060842 8.60621 9.23844 6.60336 0.005086 -0.079608 -0.066175 8.62763 9.53734 13.90253 -0.024488 -0.006942 0.010783 9.53717 8.16664 4.29089 0.095721 -0.004136 -0.075935 9.06503 8.10797 11.39279 -0.825132 0.201842 1.828626 7.01990 8.89665 4.49628 -0.083141 0.052922 -0.079330 6.69662 8.85623 12.17035 0.019097 -0.000754 0.031616 7.50172 6.09504 8.43550 0.002945 -0.018222 -0.028828 6.53938 5.57247 15.56245 0.143830 0.099499 -0.065369 5.00684 6.67406 7.83667 -0.032687 0.013573 -0.082874 3.89076 6.02754 15.81397 -0.174674 0.450289 0.375676 5.48194 3.28233 16.41632 -0.111350 -0.123357 -0.033271 5.30639 2.70126 13.76750 0.002372 0.041330 0.040955 8.10411 7.62321 16.38513 -0.019404 -0.011572 -0.028895 1.17845 3.55547 15.74040 0.005472 0.013524 -0.004987 1.55510 6.33946 14.56698 -0.079422 0.057651 -0.073272 7.37044 4.23451 17.79935 0.274739 -0.445234 0.164069 5.12801 5.57586 17.97173 0.105211 -0.214128 -0.906050 0.94317 1.12583 2.52410 -0.000705 -0.005450 0.006258 1.88421 2.93589 1.71068 0.007093 -0.012215 0.020595 0.87289 5.99837 2.57787 -0.000345 -0.008197 0.011603 1.98471 7.71363 1.67129 0.001337 -0.009674 0.035090 5.71013 0.85173 2.54231 0.001235 -0.014760 -0.011555 6.65283 2.60701 1.68821 0.002043 -0.006566 0.026209 5.71277 5.72099 2.54868 0.005612 -0.006837 0.008954 6.70632 7.45709 1.67235 0.007981 -0.011991 0.031498 5.98263 2.27133 13.19570 -0.037347 0.000684 0.059500 0.79177 0.17936 14.48664 0.019219 0.014894 0.008930 7.50518 8.38439 16.29289 0.024910 -0.022899 0.017815 1.42128 2.60512 15.75818 0.001760 0.007372 -0.003028 1.03903 6.01787 15.33108 -0.074001 0.003936 0.053382 8.07680 4.87053 17.94945 0.340917 0.286051 0.082266 5.36863 5.43366 18.89338 0.223757 -0.144467 0.334701 3.62432 6.68909 16.49109 0.191496 -0.533017 -0.537962 ----------------------------------------------------------------------------------- total drift: -0.025874 -0.016020 0.026965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5387974489 eV energy without entropy= -846.6854653412 energy(sigma->0) = -846.58768675 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.982 0.499 2.110 4 0.627 0.982 0.504 2.113 5 0.623 0.993 0.528 2.144 6 0.619 0.975 0.509 2.103 7 0.606 0.924 0.468 1.998 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.994 0.508 2.133 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.628 1.001 0.529 2.157 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.044 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.520 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.929 0.453 1.999 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.599 0.889 0.430 1.918 29 0.622 0.948 0.466 2.036 30 0.624 0.969 0.489 2.081 31 0.620 0.950 0.471 2.042 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.972 0.006 4.215 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 2.995 0.006 4.238 40 1.235 2.990 0.006 4.230 41 1.235 2.974 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.237 3.002 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 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 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.243 2.947 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.992 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 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.242 2.947 0.007 4.195 77 1.231 3.006 0.005 4.241 78 1.242 2.971 0.007 4.221 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 4.194 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.949 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.238 2.959 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.980 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.966 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.241 2.966 0.010 4.217 95 1.229 3.003 0.005 4.237 96 1.247 2.976 0.011 4.233 97 1.244 2.953 0.011 4.207 98 1.247 2.955 0.011 4.213 99 1.245 2.962 0.010 4.217 100 1.244 2.968 0.011 4.223 101 1.246 2.945 0.011 4.202 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.156 0.006 0.000 0.162 116 0.157 0.006 0.000 0.163 117 0.148 0.005 0.000 0.154 -------------------------------------------------- tot 108.14 239.27 16.09 363.50 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): 1095.977 User time (sec): 884.873 System time (sec): 211.104 Elapsed time (sec): 1096.740 Maximum memory used (kb): 949720. Average memory used (kb): N/A Minor page faults: 330108 Major page faults: 0 Voluntary context switches: 25598