iterations/neb0_image09_iter24_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 03:28:30 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 0.609- 55 1.62 45 1.64 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 99 1.63 51 1.64 94 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 0.841 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 1.65 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 1.57 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 0.856 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 1.62 96 1.65 76 1.68 31 0.626 0.484 0.721- 95 1.63 100 1.63 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 1.64 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 1.64 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 0.943 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 1.65 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 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 0.097 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 1.62 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 0.520- 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 0.97 10 1.64 95 0.562 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 0.159 0.651 0.622- 114 0.98 10 1.63 100 0.757 0.434 0.760- 115 0.97 31 1.63 101 0.526 0.572 0.767- 116 0.98 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 0.97 116 0.551 0.557 0.807- 101 0.98 117 0.372 0.686 0.704- 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 0.304481740 0.089548710 0.609386460 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.341142250 0.351788190 0.537792490 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.317779530 0.598850950 0.614642320 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339499040 0.840930030 0.538725490 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812307900 0.122077580 0.616704120 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831613160 0.353822840 0.536184050 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814040420 0.656962370 0.653131740 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834594790 0.856464010 0.545251640 0.964431190 0.388860340 0.650544050 0.544621860 0.217900980 0.653618080 0.625615200 0.483595240 0.721397320 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307465960 0.189285460 0.552971420 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.354070720 0.442798830 0.596056840 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191614300 0.405928430 0.514750500 0.260968990 0.073721060 0.356579720 0.150863160 0.075541210 0.636852430 0.007642540 0.148162020 0.336411780 0.895776440 0.231696820 0.657661380 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374631220 0.688473830 0.560562960 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371846040 0.943057820 0.592040630 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180775620 0.867846670 0.519845950 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933620010 0.545841540 0.677109540 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781169090 0.200197340 0.555819450 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914350510 0.430369000 0.586334580 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699666920 0.437306860 0.514742470 0.752439570 0.100971920 0.360115750 0.667581440 0.096973250 0.651698920 0.501895550 0.189427200 0.338209490 0.395245910 0.147617150 0.663393570 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823840660 0.718897200 0.586940790 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885344250 0.978778510 0.593438220 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687236880 0.908872090 0.519503820 0.769855280 0.625497020 0.360065400 0.671141810 0.572365900 0.664399760 0.513820880 0.684917630 0.334504850 0.399458150 0.618827900 0.675163840 0.561871220 0.336913620 0.700637760 0.544520000 0.277216520 0.587696720 0.831656130 0.782253890 0.699361170 0.120897690 0.364911420 0.671860910 0.159383140 0.650654880 0.621766470 0.756561620 0.434377960 0.759919570 0.525520500 0.572397130 0.766528260 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 0.613878100 0.233069190 0.563295160 0.081258980 0.018398620 0.618358480 0.770269600 0.860376050 0.695462460 0.145875610 0.267382020 0.672635540 0.106505940 0.617621810 0.654458770 0.829006560 0.500414350 0.766219560 0.551300260 0.557442690 0.806681010 0.372040330 0.685693220 0.703663830 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 0.30448174 0.08954871 0.60938646 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34114225 0.35178819 0.53779249 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31777953 0.59885095 0.61464232 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33949904 0.84093003 0.53872549 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81230790 0.12207758 0.61670412 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83161316 0.35382284 0.53618405 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81404042 0.65696237 0.65313174 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83459479 0.85646401 0.54525164 0.96443119 0.38886034 0.65054405 0.54462186 0.21790098 0.65361808 0.62561520 0.48359524 0.72139732 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30746596 0.18928546 0.55297142 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35407072 0.44279883 0.59605684 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19161430 0.40592843 0.51475050 0.26096899 0.07372106 0.35657972 0.15086316 0.07554121 0.63685243 0.00764254 0.14816202 0.33641178 0.89577644 0.23169682 0.65766138 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37463122 0.68847383 0.56056296 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37184604 0.94305782 0.59204063 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18077562 0.86784667 0.51984595 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93362001 0.54584154 0.67710954 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78116909 0.20019734 0.55581945 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91435051 0.43036900 0.58633458 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69966692 0.43730686 0.51474247 0.75243957 0.10097192 0.36011575 0.66758144 0.09697325 0.65169892 0.50189555 0.18942720 0.33820949 0.39524591 0.14761715 0.66339357 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82384066 0.71889720 0.58694079 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88534425 0.97877851 0.59343822 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68723688 0.90887209 0.51950382 0.76985528 0.62549702 0.36006540 0.67114181 0.57236590 0.66439976 0.51382088 0.68491763 0.33450485 0.39945815 0.61882790 0.67516384 0.56187122 0.33691362 0.70063776 0.54452000 0.27721652 0.58769672 0.83165613 0.78225389 0.69936117 0.12089769 0.36491142 0.67186091 0.15938314 0.65065488 0.62176647 0.75656162 0.43437796 0.75991957 0.52552050 0.57239713 0.76652826 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 0.61387810 0.23306919 0.56329516 0.08125898 0.01839862 0.61835848 0.77026960 0.86037605 0.69546246 0.14587561 0.26738202 0.67263554 0.10650594 0.61762181 0.65445877 0.82900656 0.50041435 0.76621956 0.55130026 0.55744269 0.80668101 0.37204033 0.68569322 0.70366383 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96696751 0.87259129 14.27651098 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32419925 3.42793670 12.59923036 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09654543 5.83539529 14.39964359 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30818729 8.19429131 12.62108839 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91538812 1.18956300 14.44794678 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10350475 3.44776298 12.56154834 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93227035 6.40165156 15.30136140 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13255870 8.34565938 12.77398094 9.39772613 3.78917959 15.24073783 5.30696968 2.12329688 15.31275522 6.09619471 4.71230677 16.90066557 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99604670 1.84445809 12.95483748 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.45017840 4.31477350 13.96422891 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86715106 3.95549652 12.05940999 2.54296535 0.71836160 8.35383557 1.47005891 0.73609772 14.91997494 0.07447136 1.44373813 7.88134753 8.72873228 2.25772796 15.40748036 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.65052649 6.70870931 13.13268965 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62338680 9.18945718 13.87013843 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76153549 8.45657566 12.17878457 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09749214 5.31885464 15.86310563 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61196159 1.95078694 13.02156021 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90972396 4.19365325 13.73645891 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81777836 4.26125798 12.05922187 7.33201195 0.98390270 8.43667655 6.50512718 0.94493838 15.26779375 4.89063085 1.84583925 7.92346370 3.85140263 1.43842875 15.54177227 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02776702 7.00516436 13.75066101 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62707768 9.53753101 13.90288072 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69665607 8.85634048 12.17076925 7.50171620 6.09504312 8.43549697 6.53982056 5.57731649 15.56534497 5.00683508 6.67405656 7.83667258 3.89244804 6.03005708 15.81752239 5.47505297 3.28299413 16.41431724 5.30597713 2.70128648 13.76837069 8.10392346 7.62253223 16.38440970 1.17806578 3.55581365 15.74014240 1.55308032 6.34018936 14.56654589 7.37217852 4.23271784 17.80315251 5.12083992 5.57762080 17.95797879 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 5.98182465 2.27110077 13.19669875 0.79181350 0.17928204 14.48670459 7.50575347 8.38377955 16.29307196 1.42145862 2.60545597 15.75829019 1.03782796 6.01830456 15.33245064 8.07810520 4.87619756 17.95074666 5.37204615 5.43189995 18.89866456 3.62528003 6.68161416 16.48521104 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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 1348 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) : 0.4235748E+04 (-0.2386185E+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 = 46153.56958930 -Hartree energ DENC = -76261.19626631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84266595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01587997 eigenvalues EBANDS = -1929.54380249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.74798283 eV energy without entropy = 4235.73210286 energy(sigma->0) = 4235.74268950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662271E+04 (-0.4561708E+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 = 46153.56958930 -Hartree energ DENC = -76261.19626631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84266595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01325088 eigenvalues EBANDS = -6591.81265823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.52350200 eV energy without entropy = -426.53675288 energy(sigma->0) = -426.52791896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5162335E+03 (-0.5140318E+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 = 46153.56958930 -Hartree energ DENC = -76261.19626631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84266595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17884737 eigenvalues EBANDS = -7108.21179786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.75704514 eV energy without entropy = -942.93589251 energy(sigma->0) = -942.81666093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1237975E+02 (-0.1233415E+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 = 46153.56958930 -Hartree energ DENC = -76261.19626631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84266595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18397943 eigenvalues EBANDS = -7120.59668068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.13679591 eV energy without entropy = -955.32077533 energy(sigma->0) = -955.19812238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4077540E+00 (-0.4072059E+00) number of electron 560.0000446 magnetization augmentation part 51.8739465 magnetization Broyden mixing: rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01 rms(prec ) = 0.84345E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -76261.19626631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.84266595 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18349409 eigenvalues EBANDS = -7121.00394935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.54454991 eV energy without entropy = -955.72804401 energy(sigma->0) = -955.60571461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079341E+03 (-0.4710715E+02) number of electron 560.0000370 magnetization augmentation part 42.2349491 magnetization Broyden mixing: rms(total) = 0.37630E+01 rms(broyden)= 0.37606E+01 rms(prec ) = 0.37966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 1.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -77587.03733312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.66825751 PAW double counting = 45885.69784028 -45489.04993668 entropy T*S EENTRO = 0.06913215 eigenvalues EBANDS = -5747.24516308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.61044264 eV energy without entropy = -847.67957479 energy(sigma->0) = -847.63348669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5912306E+00 (-0.1472429E+01) number of electron 560.0000366 magnetization augmentation part 41.5493117 magnetization Broyden mixing: rms(total) = 0.14783E+01 rms(broyden)= 0.14780E+01 rms(prec ) = 0.15088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 1.2830 1.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -77805.07042946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.79130726 PAW double counting = 65474.10300131 -65077.12845422 entropy T*S EENTRO = 0.11491299 eigenvalues EBANDS = -5540.11631020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01921201 eV energy without entropy = -847.13412500 energy(sigma->0) = -847.05751634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.3206449E+00 (-0.2033575E+00) number of electron 560.0000372 magnetization augmentation part 41.7673111 magnetization Broyden mixing: rms(total) = 0.61324E+00 rms(broyden)= 0.61315E+00 rms(prec ) = 0.63241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 1.0659 1.0659 2.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -77918.90983376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.81386590 PAW double counting = 75768.37164303 -75371.41227707 entropy T*S EENTRO = 0.04413981 eigenvalues EBANDS = -5429.89286532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.69856711 eV energy without entropy = -846.74270692 energy(sigma->0) = -846.71328038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.8816231E-01 (-0.8097668E-01) number of electron 560.0000371 magnetization augmentation part 41.6989899 magnetization Broyden mixing: rms(total) = 0.15247E+00 rms(broyden)= 0.15219E+00 rms(prec ) = 0.16786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 2.4550 1.1211 1.1211 0.8133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78037.85432814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.90089722 PAW double counting = 82741.43952643 -82345.02190418 entropy T*S EENTRO = 0.04570842 eigenvalues EBANDS = -5315.40706487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61040480 eV energy without entropy = -846.65611323 energy(sigma->0) = -846.62564094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.1302439E-01 (-0.1692701E-01) number of electron 560.0000371 magnetization augmentation part 41.6642954 magnetization Broyden mixing: rms(total) = 0.12664E+00 rms(broyden)= 0.12608E+00 rms(prec ) = 0.13935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2308 2.4970 1.2157 1.0879 0.6768 0.6768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78066.43175628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92381103 PAW double counting = 83163.41522899 -82767.02464041 entropy T*S EENTRO = 0.05620362 eigenvalues EBANDS = -5287.82298766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59738041 eV energy without entropy = -846.65358403 energy(sigma->0) = -846.61611495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.2264697E-01 (-0.3370796E-02) number of electron 560.0000371 magnetization augmentation part 41.6597920 magnetization Broyden mixing: rms(total) = 0.76680E-01 rms(broyden)= 0.76278E-01 rms(prec ) = 0.88807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 2.5370 1.6597 1.0054 0.9624 0.9624 0.4680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78078.24810422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13669037 PAW double counting = 83092.96249480 -82696.53608257 entropy T*S EENTRO = 0.07784363 eigenvalues EBANDS = -5276.25433575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57473344 eV energy without entropy = -846.65257707 energy(sigma->0) = -846.60068132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2518079E-01 (-0.4667354E-03) number of electron 560.0000372 magnetization augmentation part 41.6629192 magnetization Broyden mixing: rms(total) = 0.55874E-01 rms(broyden)= 0.55690E-01 rms(prec ) = 0.79313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2492 2.3718 2.2739 1.0249 1.0249 0.7911 0.7911 0.4665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78094.11265170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35062521 PAW double counting = 82742.15938435 -82345.65053758 entropy T*S EENTRO = 0.11810214 eigenvalues EBANDS = -5260.70123537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54955265 eV energy without entropy = -846.66765479 energy(sigma->0) = -846.58892003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) : 0.6399173E-02 (-0.1167801E-01) number of electron 560.0000369 magnetization augmentation part 41.6607997 magnetization Broyden mixing: rms(total) = 0.87229E-01 rms(broyden)= 0.86689E-01 rms(prec ) = 0.10169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 2.4960 2.0159 0.9524 0.9524 0.9206 0.9206 0.4963 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78100.11436383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39473517 PAW double counting = 82610.33577969 -82213.80415322 entropy T*S EENTRO = 0.13174763 eigenvalues EBANDS = -5254.77365920 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54315348 eV energy without entropy = -846.67490111 energy(sigma->0) = -846.58706936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.7079490E-02 (-0.2684528E-02) number of electron 560.0000370 magnetization augmentation part 41.6608664 magnetization Broyden mixing: rms(total) = 0.38229E-01 rms(broyden)= 0.37849E-01 rms(prec ) = 0.47634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0929 2.4799 2.2965 1.0326 1.0326 0.9433 0.9433 0.4924 0.3076 0.3076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78106.80448650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44563310 PAW double counting = 82602.86379832 -82206.32061002 entropy T*S EENTRO = 0.13379371 eigenvalues EBANDS = -5248.14096290 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53607399 eV energy without entropy = -846.66986770 energy(sigma->0) = -846.58067189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5331500E-03 (-0.1803625E-02) number of electron 560.0000369 magnetization augmentation part 41.6618772 magnetization Broyden mixing: rms(total) = 0.62893E-01 rms(broyden)= 0.62672E-01 rms(prec ) = 0.78865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0373 2.5219 2.0775 1.1309 1.1309 1.0355 0.9020 0.4693 0.4525 0.4525 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78115.38410885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51217674 PAW double counting = 82507.00870781 -82110.44004075 entropy T*S EENTRO = 0.13812065 eigenvalues EBANDS = -5239.65822303 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53660714 eV energy without entropy = -846.67472779 energy(sigma->0) = -846.58264736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) : 0.3067191E-02 (-0.9347713E-03) number of electron 560.0000370 magnetization augmentation part 41.6596804 magnetization Broyden mixing: rms(total) = 0.42363E-01 rms(broyden)= 0.42269E-01 rms(prec ) = 0.51888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0499 2.5601 2.3140 1.1922 1.1922 1.0118 1.0118 0.6099 0.6099 0.4327 0.3900 0.2239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78120.03340021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53801094 PAW double counting = 82511.64951893 -82115.07950626 entropy T*S EENTRO = 0.13864098 eigenvalues EBANDS = -5235.03356462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53353995 eV energy without entropy = -846.67218092 energy(sigma->0) = -846.57975361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) : 0.7414450E-03 (-0.4868588E-03) number of electron 560.0000370 magnetization augmentation part 41.6593749 magnetization Broyden mixing: rms(total) = 0.25749E-01 rms(broyden)= 0.25714E-01 rms(prec ) = 0.33293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 2.6875 2.6064 1.2546 1.2546 1.0658 1.0658 0.7217 0.7217 0.4572 0.4290 0.4290 0.2174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78131.42448124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60122879 PAW double counting = 82433.31418715 -82036.72026901 entropy T*S EENTRO = 0.14092627 eigenvalues EBANDS = -5223.73115077 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53279850 eV energy without entropy = -846.67372478 energy(sigma->0) = -846.57977393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1230397E-02 (-0.4748768E-03) number of electron 560.0000370 magnetization augmentation part 41.6594304 magnetization Broyden mixing: rms(total) = 0.20547E-01 rms(broyden)= 0.20512E-01 rms(prec ) = 0.27371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 2.7435 2.5571 1.4586 1.4586 1.0722 1.0722 0.7381 0.7381 0.4501 0.4501 0.4849 0.4849 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78140.09195011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63593919 PAW double counting = 82367.61589207 -81971.00362871 entropy T*S EENTRO = 0.14280421 eigenvalues EBANDS = -5215.11984585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53402890 eV energy without entropy = -846.67683311 energy(sigma->0) = -846.58163031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) :-0.1603110E-02 (-0.3002264E-03) number of electron 560.0000370 magnetization augmentation part 41.6598867 magnetization Broyden mixing: rms(total) = 0.12413E-01 rms(broyden)= 0.12209E-01 rms(prec ) = 0.16254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1080 3.1064 2.5810 1.6394 1.6394 1.0961 1.0961 0.8496 0.8496 0.5704 0.5704 0.4358 0.4358 0.4237 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78145.29800858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64365536 PAW double counting = 82386.16769376 -81989.55317545 entropy T*S EENTRO = 0.14238148 eigenvalues EBANDS = -5209.92493888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53563201 eV energy without entropy = -846.67801349 energy(sigma->0) = -846.58309251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3342942E-02 (-0.1883277E-03) number of electron 560.0000370 magnetization augmentation part 41.6601584 magnetization Broyden mixing: rms(total) = 0.11156E-01 rms(broyden)= 0.11122E-01 rms(prec ) = 0.13487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 3.6364 2.5899 1.6204 1.4806 1.4806 1.0563 0.9418 0.9418 0.8591 0.5562 0.5562 0.4364 0.4364 0.4077 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78153.24278072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66411674 PAW double counting = 82393.83762262 -81997.21874952 entropy T*S EENTRO = 0.14446511 eigenvalues EBANDS = -5202.01040949 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53897495 eV energy without entropy = -846.68344006 energy(sigma->0) = -846.58712999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2580516E-02 (-0.1379436E-03) number of electron 560.0000370 magnetization augmentation part 41.6599485 magnetization Broyden mixing: rms(total) = 0.84965E-02 rms(broyden)= 0.84461E-02 rms(prec ) = 0.11062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1566 3.9245 2.6081 1.7492 1.7492 1.3574 1.0981 0.9500 0.9500 0.7819 0.7819 0.5230 0.5230 0.4365 0.4365 0.4182 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78158.41655424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68057813 PAW double counting = 82407.07262773 -82010.45489958 entropy T*S EENTRO = 0.14579065 eigenvalues EBANDS = -5196.85585845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54155547 eV energy without entropy = -846.68734612 energy(sigma->0) = -846.59015235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1210525E-02 (-0.6368808E-04) number of electron 560.0000370 magnetization augmentation part 41.6591521 magnetization Broyden mixing: rms(total) = 0.10809E-01 rms(broyden)= 0.10791E-01 rms(prec ) = 0.14074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 3.8238 2.5925 1.6220 1.6220 1.5549 1.1265 1.0390 1.0390 0.7234 0.7234 0.6818 0.6184 0.6184 0.4370 0.4370 0.4115 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78160.05195801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68557346 PAW double counting = 82410.82382362 -82014.20734821 entropy T*S EENTRO = 0.14550937 eigenvalues EBANDS = -5195.22512653 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54276599 eV energy without entropy = -846.68827537 energy(sigma->0) = -846.59126912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.5697772E-03 (-0.4552741E-04) number of electron 560.0000370 magnetization augmentation part 41.6592443 magnetization Broyden mixing: rms(total) = 0.39941E-02 rms(broyden)= 0.39059E-02 rms(prec ) = 0.47634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 4.7173 2.6142 2.4058 1.7093 1.7093 1.0387 1.0387 0.9288 0.9288 0.8096 0.8096 0.8014 0.5487 0.5487 0.4385 0.4385 0.4122 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78160.98111471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68473566 PAW double counting = 82427.77570028 -82031.16083588 entropy T*S EENTRO = 0.14502213 eigenvalues EBANDS = -5194.29360354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54333577 eV energy without entropy = -846.68835790 energy(sigma->0) = -846.59167648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1454804E-02 (-0.3016406E-04) number of electron 560.0000370 magnetization augmentation part 41.6592491 magnetization Broyden mixing: rms(total) = 0.35625E-02 rms(broyden)= 0.35475E-02 rms(prec ) = 0.40491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 5.6083 2.6909 2.4459 1.6213 1.6213 1.1214 1.1214 0.9724 0.9724 0.9678 0.7724 0.7724 0.7352 0.5478 0.5478 0.4381 0.4381 0.4124 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78163.56308246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68998603 PAW double counting = 82441.47086151 -82044.85882355 entropy T*S EENTRO = 0.14528367 eigenvalues EBANDS = -5191.71577606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54479058 eV energy without entropy = -846.69007424 energy(sigma->0) = -846.59321846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.4467117E-03 (-0.1102978E-04) number of electron 560.0000370 magnetization augmentation part 41.6590004 magnetization Broyden mixing: rms(total) = 0.13106E-02 rms(broyden)= 0.12968E-02 rms(prec ) = 0.16194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 6.1377 2.6902 2.4233 1.5651 1.5651 1.4633 1.0427 1.0427 1.0064 1.0064 0.7381 0.7381 0.8088 0.8088 0.5461 0.5461 0.4382 0.4382 0.4123 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78164.43226778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69188043 PAW double counting = 82442.62077532 -82046.00979373 entropy T*S EENTRO = 0.14531871 eigenvalues EBANDS = -5190.84791054 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54523729 eV energy without entropy = -846.69055600 energy(sigma->0) = -846.59367686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.2801387E-03 (-0.4135946E-05) number of electron 560.0000370 magnetization augmentation part 41.6590856 magnetization Broyden mixing: rms(total) = 0.12648E-02 rms(broyden)= 0.12587E-02 rms(prec ) = 0.15404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 6.8597 2.8984 2.5116 1.8924 1.6271 1.6271 0.9708 0.9708 0.9732 0.9732 0.9478 0.9478 0.7200 0.7200 0.7880 0.5455 0.5455 0.4382 0.4382 0.4123 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78164.90412565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69156946 PAW double counting = 82440.80293738 -82044.19188583 entropy T*S EENTRO = 0.14540122 eigenvalues EBANDS = -5190.37617429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54551743 eV energy without entropy = -846.69091864 energy(sigma->0) = -846.59398450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2048254E-03 (-0.1695544E-05) number of electron 560.0000370 magnetization augmentation part 41.6591012 magnetization Broyden mixing: rms(total) = 0.92124E-03 rms(broyden)= 0.91426E-03 rms(prec ) = 0.11018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 7.3503 2.9344 2.3928 2.1482 1.6422 1.6422 1.0501 1.0501 1.0596 1.0596 1.0018 1.0018 0.7451 0.7451 0.7395 0.7395 0.5450 0.5450 0.4382 0.4382 0.4122 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78165.13707098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69077042 PAW double counting = 82441.31432615 -82044.70367697 entropy T*S EENTRO = 0.14521537 eigenvalues EBANDS = -5190.14204654 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54572225 eV energy without entropy = -846.69093762 energy(sigma->0) = -846.59412738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.7051653E-04 (-0.1011522E-05) number of electron 560.0000370 magnetization augmentation part 41.6591253 magnetization Broyden mixing: rms(total) = 0.52430E-03 rms(broyden)= 0.52233E-03 rms(prec ) = 0.65310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 7.5646 3.3371 2.5833 2.0716 1.8655 1.3336 1.3336 0.9965 0.9965 1.1455 1.0236 1.0236 1.0365 0.7508 0.7508 0.6736 0.6736 0.5452 0.5452 0.4382 0.4382 0.4122 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78165.25577159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69094451 PAW double counting = 82440.07037608 -82043.45954242 entropy T*S EENTRO = 0.14523045 eigenvalues EBANDS = -5190.02379010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54579277 eV energy without entropy = -846.69102322 energy(sigma->0) = -846.59420292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.5472878E-04 (-0.5185313E-06) number of electron 560.0000370 magnetization augmentation part 41.6591248 magnetization Broyden mixing: rms(total) = 0.57625E-03 rms(broyden)= 0.57467E-03 rms(prec ) = 0.75098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 7.8601 3.8829 2.7331 2.3574 1.7391 1.5268 1.5268 1.0109 1.0109 1.1030 1.1030 1.1021 0.9952 0.9952 0.7459 0.7459 0.6722 0.6722 0.5451 0.5451 0.4382 0.4382 0.4122 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78165.28049805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69094588 PAW double counting = 82439.89691961 -82043.28592439 entropy T*S EENTRO = 0.14515848 eigenvalues EBANDS = -5189.99920933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54584750 eV energy without entropy = -846.69100598 energy(sigma->0) = -846.59423366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1582105E-04 (-0.3960282E-06) number of electron 560.0000370 magnetization augmentation part 41.6591010 magnetization Broyden mixing: rms(total) = 0.27382E-03 rms(broyden)= 0.26919E-03 rms(prec ) = 0.29474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 7.8709 3.9531 2.6644 2.3389 2.3389 1.4994 1.4994 1.0218 1.0218 1.1188 1.1188 1.0591 1.0591 0.7475 0.7475 0.8649 0.8649 0.2185 0.4382 0.4382 0.4122 0.5453 0.5453 0.6423 0.6423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78165.28326870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69127231 PAW double counting = 82439.71551686 -82043.10437308 entropy T*S EENTRO = 0.14516224 eigenvalues EBANDS = -5189.99693325 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54586332 eV energy without entropy = -846.69102556 energy(sigma->0) = -846.59425073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3305686E-05 (-0.1172605E-06) number of electron 560.0000370 magnetization augmentation part 41.6591010 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.56958930 -Hartree energ DENC = -78165.27249459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69108140 PAW double counting = 82439.78133405 -82043.17014164 entropy T*S EENTRO = 0.14515996 eigenvalues EBANDS = -5190.00756609 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54586662 eV energy without entropy = -846.69102658 energy(sigma->0) = -846.59425328 -------------------------------------------------------------------------------------------------------- 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 57549.76179 57712.87438-69109.25560 20.61189 288.15614 -213.74672 Hartree 67685.67708 67433.20726-56953.64285 31.65184 286.19990 -102.73977 E(xc) -2611.11396 -2608.99522 -2610.80753 0.88595 -0.07456 -0.50654 Local ************************118168.91236 -27.20121 -577.34593 276.66171 n-local -802.31213 -794.10641 -778.13582 -8.99531 -1.54069 -1.83643 augment 337.20477 330.54059 328.85160 -0.45915 0.35617 2.67847 Kinetic 10563.83028 10457.00114 10427.54338 -9.35342 4.21397 40.48345 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5443176 -25.3335577 -42.9372723 7.1405920 -0.0349891 0.9941678 in kB -11.1956648 -18.2462830 -30.9252113 5.1429517 -0.0252006 0.7160411 external PRESSURE = -20.1223863 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.029414 0.042438 0.021662 3.58065 1.22216 7.20237 -0.060955 -0.052792 0.029325 2.96697 0.87259 14.27651 0.013685 0.010892 0.095398 0.91763 3.88766 3.51309 -0.026071 -0.007246 0.094295 0.84938 3.73618 10.84339 -0.083697 0.285923 -0.530980 3.36384 3.62790 5.36278 0.018115 0.006338 0.073740 3.32420 3.42794 12.59923 -0.020714 -0.074538 -0.196566 1.19462 6.16473 8.95528 -0.034204 -0.132200 0.100310 3.63807 6.09720 7.19090 0.020689 0.016379 0.107788 3.09655 5.83540 14.39964 0.166337 0.046911 0.288890 1.04515 8.74535 3.44062 0.020243 -0.006007 0.100500 0.79931 8.55019 10.86674 0.264558 -0.074525 -0.044700 3.44327 8.50887 5.35962 -0.006228 -0.041149 0.104432 3.30819 8.19429 12.62109 -0.024733 0.122302 -0.063168 6.02722 1.70194 9.06670 0.053436 -0.088858 -0.222329 8.41137 0.97806 7.22696 0.071725 0.003823 0.009072 7.91539 1.18956 14.44795 -0.052151 0.040263 0.026919 5.75312 3.60997 3.48643 0.012209 0.016853 0.093937 5.78579 4.15253 10.80634 -0.207146 0.861345 -0.317753 8.19149 3.40094 5.38287 0.024826 0.005957 0.093208 8.10350 3.44776 12.56155 -0.007555 0.007800 0.017192 6.09912 6.62892 9.02959 -0.060053 -0.057378 0.116180 8.47371 5.90592 7.15372 -0.003996 0.032829 0.082922 7.93227 6.40165 15.30136 0.144536 0.122009 -0.034512 5.82431 8.48726 3.46446 -0.002338 0.015307 0.093445 5.68854 9.02657 10.85883 0.370304 -0.649105 0.541600 8.28989 8.29991 5.31138 0.007080 -0.006811 0.134210 8.13256 8.34566 12.77398 -0.016016 -0.035477 0.012616 9.39773 3.78918 15.24074 -0.023719 0.012225 -0.047448 5.30697 2.12330 15.31276 -0.034736 -0.144150 -0.146661 6.09619 4.71231 16.90067 -0.823451 0.498521 0.423470 0.63546 0.18203 2.42785 -0.013125 -0.007345 -0.033655 0.73207 0.31376 10.27931 -0.123830 0.002468 -0.075610 2.87554 2.37976 6.29488 -0.005788 0.043576 -0.023863 2.99605 1.84446 12.95484 0.001932 0.020853 0.045505 1.44258 2.65182 2.52740 0.007274 0.004887 -0.044532 1.45982 2.72874 9.72879 -0.031698 -0.074503 -0.030019 4.01271 4.80434 6.28263 0.007846 -0.109586 -0.060157 3.45018 4.31477 13.96423 -0.003717 0.002420 0.001210 4.47080 3.04400 4.31939 0.059509 -0.023229 -0.054420 4.30768 3.68722 11.26732 -0.545003 -0.643212 1.481780 2.10813 4.27747 4.56105 -0.071550 0.018701 -0.058416 1.86715 3.95550 12.05941 -0.013342 0.008006 -0.001164 2.54297 0.71836 8.35384 0.042298 -0.001867 -0.027664 1.47006 0.73610 14.91997 0.048844 0.005972 -0.030132 0.07447 1.44374 7.88135 -0.022471 0.025095 -0.040606 8.72873 2.25773 15.40748 -0.024215 0.017284 0.020577 0.43282 5.10407 2.57692 0.003471 -0.001432 -0.021847 0.62879 5.16990 10.11027 -0.210217 0.089994 -0.293988 2.94232 7.26556 6.29074 -0.022790 0.083749 -0.068825 3.65053 6.70871 13.13269 -0.006809 -0.054566 -0.064070 1.55355 7.46494 2.50534 0.000962 -0.014062 -0.035978 1.34154 7.61766 9.66182 -0.034530 0.079057 0.047523 4.04763 9.70253 6.29233 0.017728 -0.064623 -0.046179 3.62339 9.18946 13.87014 -0.010127 0.073014 0.009745 4.58206 7.92083 4.35471 0.065414 0.006625 -0.046113 4.22387 8.51366 11.33720 0.409957 0.249305 -0.484746 2.21342 9.14452 4.50882 -0.071077 0.019972 -0.058889 1.76154 8.45658 12.17878 -0.021482 -0.007353 -0.003161 2.63791 5.65983 8.40368 0.022410 0.019825 -0.052787 0.21787 6.29261 7.66720 0.003485 0.041940 -0.050604 9.09749 5.31885 15.86311 -0.128295 -0.055919 0.021838 5.37499 9.65934 2.45523 0.032524 -0.019833 -0.030513 5.54627 0.81586 10.35004 0.083980 -0.054146 0.243942 7.90330 1.93310 6.01566 -0.023784 0.065576 -0.032813 7.61196 1.95079 13.02156 -0.012616 0.019396 0.014339 6.27660 2.34148 2.54339 -0.002829 -0.009772 -0.037795 6.35765 3.19769 9.61702 0.059175 -0.045587 0.192998 8.50401 4.36893 6.64983 -0.003842 -0.109329 -0.088584 8.90972 4.19365 13.73646 -0.025174 -0.003980 -0.005693 9.43985 3.24281 4.36181 0.097546 -0.018104 -0.078408 9.16057 3.21527 11.41894 1.170759 -0.275950 -1.791346 6.91752 3.98328 4.56456 -0.073886 0.020731 -0.056276 6.81778 4.26126 12.05922 0.016103 -0.001239 0.027142 7.33201 0.98390 8.43668 -0.101586 0.031023 0.063800 6.50513 0.94494 15.26779 0.021857 0.121827 0.054821 4.89063 1.84584 7.92346 0.038541 0.016034 0.049923 3.85140 1.43843 15.54177 -0.111357 -0.035566 -0.035661 5.33828 4.79881 2.48351 0.016730 0.009748 -0.050499 5.66636 5.67604 10.26968 -0.175336 0.026548 -0.311266 7.98832 6.81285 5.89714 -0.019524 0.073421 -0.067527 8.02777 7.00516 13.75066 -0.070978 0.027667 -0.001677 6.31671 7.20436 2.52549 0.008255 -0.000922 -0.032284 6.25662 8.12866 9.63391 -0.010946 0.112385 -0.056118 8.60621 9.23844 6.60336 0.004768 -0.079458 -0.065841 8.62708 9.53753 13.90288 -0.040704 -0.010716 0.020829 9.53717 8.16664 4.29089 0.095912 -0.004236 -0.075982 9.06503 8.10797 11.39279 -0.843640 0.197704 1.855195 7.01990 8.89665 4.49628 -0.083404 0.052817 -0.079351 6.69666 8.85634 12.17077 0.014036 -0.006622 0.030250 7.50172 6.09504 8.43550 0.000859 -0.017255 -0.026964 6.53982 5.57732 15.56534 0.113226 0.012638 -0.048786 5.00684 6.67406 7.83667 -0.031656 0.014498 -0.081489 3.89245 6.03006 15.81752 -0.182936 0.002043 -0.352470 5.47505 3.28299 16.41432 -0.012813 -0.058422 0.006053 5.30598 2.70129 13.76837 0.004543 0.062641 -0.032123 8.10392 7.62253 16.38441 0.007925 0.049401 0.024594 1.17807 3.55581 15.74014 0.036254 0.013490 0.004154 1.55308 6.34019 14.56655 -0.100650 0.031252 -0.042297 7.37218 4.23272 17.80315 0.486343 -0.330985 0.246351 5.12084 5.57762 17.95798 0.463599 -0.415618 0.136418 0.94317 1.12583 2.52410 -0.000725 -0.005685 0.006367 1.88421 2.93589 1.71068 0.007066 -0.012235 0.020893 0.87289 5.99837 2.57787 -0.000418 -0.008449 0.011743 1.98471 7.71363 1.67129 0.001306 -0.009671 0.035351 5.71013 0.85173 2.54231 0.001138 -0.015180 -0.011456 6.65283 2.60701 1.68821 0.001927 -0.006589 0.026622 5.71277 5.72099 2.54868 0.005493 -0.007236 0.009075 6.70632 7.45709 1.67235 0.007857 -0.011941 0.031869 5.98182 2.27110 13.19670 -0.030457 0.002204 0.048224 0.79181 0.17928 14.48670 0.016370 0.010362 0.002949 7.50575 8.38378 16.29307 0.013773 -0.003780 0.023785 1.42146 2.60546 15.75829 -0.000692 0.011999 -0.003844 1.03783 6.01830 15.33245 -0.048239 0.018369 0.014430 8.07811 4.87620 17.95075 0.202263 0.139668 0.050705 5.37205 5.43190 18.89866 -0.048217 0.015747 -0.624070 3.62528 6.68161 16.48521 0.024647 -0.113608 -0.109436 ----------------------------------------------------------------------------------- total drift: -0.024080 -0.013461 0.020096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5458666235 eV energy without entropy= -846.6910265806 energy(sigma->0) = -846.59425328 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.143 6 0.619 0.975 0.509 2.103 7 0.606 0.926 0.469 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.989 0.503 2.122 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 2.159 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.473 2.043 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 0.618 0.933 0.457 2.007 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 0.598 0.888 0.429 1.916 29 0.622 0.949 0.466 2.037 30 0.625 0.973 0.493 2.090 31 0.621 0.951 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 2.973 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 2.996 0.006 4.239 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 2.991 0.007 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.007 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 1.242 2.948 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 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.949 0.007 4.196 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.963 0.004 4.195 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.948 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.958 0.006 4.201 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 2.967 0.007 4.214 93 1.230 3.008 0.005 4.243 94 1.241 2.969 0.010 4.220 95 1.229 3.002 0.005 4.236 96 1.246 2.978 0.011 4.235 97 1.243 2.955 0.011 4.209 98 1.247 2.955 0.011 4.213 99 1.245 2.961 0.010 4.216 100 1.244 2.965 0.011 4.221 101 1.248 2.929 0.011 4.187 102 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 0.155 115 0.154 0.006 0.000 0.161 116 0.151 0.005 0.000 0.157 117 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 108.14 239.26 16.10 363.50 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1103.694 User time (sec): 886.235 System time (sec): 217.459 Elapsed time (sec): 1104.501 Maximum memory used (kb): 949856. Average memory used (kb): N/A Minor page faults: 339844 Major page faults: 0 Voluntary context switches: 25145