iterations/neb0_image09_iter35_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 07:14:14 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 1.63 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 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.599 0.614- 39 1.62 51 1.63 94 1.63 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.841 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 0.123 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 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.625 0.483 0.722- 95 1.63 92 1.65 100 1.66 101 1.67 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 0.190 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.354 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 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.374 0.689 0.560- 14 1.61 10 1.63 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.868 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 0.932 0.545 0.677- 29 1.67 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 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 0.099 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 0.823 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 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.671 0.573 0.665- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.400 0.619 0.674- 117 0.97 10 1.63 95 0.560 0.338 0.700- 30 1.61 31 1.63 96 0.544 0.278 0.587- 110 0.98 30 1.65 97 0.832 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.158 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.434 0.761- 115 0.97 31 1.66 101 0.524 0.572 0.766- 116 0.98 31 1.67 102 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 0.861 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.503 0.767- 100 0.97 116 0.551 0.558 0.806- 101 0.98 117 0.372 0.683 0.703- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304330780 0.089853170 0.609479850 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340977260 0.351670530 0.537480930 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.317231670 0.598815950 0.614187410 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339348380 0.841400600 0.538720580 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812041310 0.122569490 0.616834980 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831649890 0.353853120 0.536221060 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814283410 0.657576360 0.653222610 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834494680 0.856227090 0.545334020 0.964207760 0.388963890 0.650555370 0.543754980 0.218330770 0.653386480 0.625415910 0.483289380 0.721721280 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307323280 0.189606510 0.553249600 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.354009990 0.442617590 0.595851250 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191454600 0.406010470 0.514696660 0.260968990 0.073721060 0.356579720 0.151050030 0.075454940 0.636774660 0.007642540 0.148162020 0.336411780 0.895543750 0.231914750 0.657765800 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374317060 0.688767560 0.560370330 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371904630 0.943717600 0.591936950 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180494720 0.867759340 0.519819440 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.931756990 0.545066590 0.677228690 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780975630 0.200385500 0.555927260 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914292610 0.430413540 0.586307940 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699618790 0.437370520 0.514787510 0.752439570 0.100971920 0.360115750 0.667521410 0.098794850 0.652088100 0.501895550 0.189427200 0.338209490 0.394719120 0.147591750 0.663442120 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823103270 0.719056750 0.586974670 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.884620270 0.978840460 0.593621310 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687171640 0.908827320 0.519574230 0.769855280 0.625497020 0.360065400 0.671226570 0.573332010 0.664990870 0.513820880 0.684917630 0.334504850 0.399601820 0.618556180 0.674428250 0.560197080 0.337812850 0.700485300 0.544166280 0.277761080 0.587485850 0.832119000 0.782763010 0.699530280 0.120971180 0.365265510 0.671832400 0.158490010 0.650704240 0.621727660 0.758264550 0.433883460 0.760721500 0.524301350 0.571677770 0.765796950 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 0.613651190 0.232859790 0.563411080 0.081422600 0.018418560 0.618378930 0.770306270 0.860534220 0.695569240 0.145936610 0.267646740 0.672663480 0.106081860 0.617982150 0.654646410 0.829294770 0.502673920 0.766513550 0.551447130 0.557645280 0.805735590 0.371822180 0.683496890 0.703335390 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 0.30433078 0.08985317 0.60947985 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34097726 0.35167053 0.53748093 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31723167 0.59881595 0.61418741 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33934838 0.84140060 0.53872058 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81204131 0.12256949 0.61683498 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83164989 0.35385312 0.53622106 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81428341 0.65757636 0.65322261 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83449468 0.85622709 0.54533402 0.96420776 0.38896389 0.65055537 0.54375498 0.21833077 0.65338648 0.62541591 0.48328938 0.72172128 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30732328 0.18960651 0.55324960 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35400999 0.44261759 0.59585125 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19145460 0.40601047 0.51469666 0.26096899 0.07372106 0.35657972 0.15105003 0.07545494 0.63677466 0.00764254 0.14816202 0.33641178 0.89554375 0.23191475 0.65776580 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37431706 0.68876756 0.56037033 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37190463 0.94371760 0.59193695 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18049472 0.86775934 0.51981944 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93175699 0.54506659 0.67722869 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78097563 0.20038550 0.55592726 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91429261 0.43041354 0.58630794 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69961879 0.43737052 0.51478751 0.75243957 0.10097192 0.36011575 0.66752141 0.09879485 0.65208810 0.50189555 0.18942720 0.33820949 0.39471912 0.14759175 0.66344212 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82310327 0.71905675 0.58697467 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88462027 0.97884046 0.59362131 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68717164 0.90882732 0.51957423 0.76985528 0.62549702 0.36006540 0.67122657 0.57333201 0.66499087 0.51382088 0.68491763 0.33450485 0.39960182 0.61855618 0.67442825 0.56019708 0.33781285 0.70048530 0.54416628 0.27776108 0.58748585 0.83211900 0.78276301 0.69953028 0.12097118 0.36526551 0.67183240 0.15849001 0.65070424 0.62172766 0.75826455 0.43388346 0.76072150 0.52430135 0.57167777 0.76579695 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 0.61365119 0.23285979 0.56341108 0.08142260 0.01841856 0.61837893 0.77030627 0.86053422 0.69556924 0.14593661 0.26764674 0.67266348 0.10608186 0.61798215 0.65464641 0.82929477 0.50267392 0.76651355 0.55144713 0.55764528 0.80573559 0.37182218 0.68349689 0.70333539 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96549651 0.87555804 14.27869889 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32259153 3.42679018 12.59193123 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09120691 5.83505424 14.38898610 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30671921 8.19887669 12.62097336 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91279038 1.19435633 14.45101252 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10386266 3.44805803 12.56241540 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93463812 6.40763448 15.30349028 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13158320 8.34335076 12.77591091 9.39554896 3.79018861 15.24100303 5.29852253 2.12748489 15.30732937 6.09425276 4.70932637 16.90825520 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99465638 1.84758651 12.96135459 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44958663 4.31300743 13.95941241 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86559489 3.95629594 12.05814865 2.54296535 0.71836160 8.35383557 1.47187983 0.73525708 14.91815297 0.07447136 1.44373813 7.88134753 8.72646487 2.25985154 15.40992668 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64746521 6.71157151 13.12817677 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62395772 9.19588628 13.86770944 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75879831 8.45572469 12.17816350 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.07933827 5.31130327 15.86589704 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61007645 1.95262044 13.02408595 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90915977 4.19408727 13.73583480 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81730937 4.26187831 12.06027705 7.33201195 0.98390270 8.43667655 6.50454223 0.96268863 15.27691134 4.89063085 1.84583925 7.92346370 3.84626942 1.43818124 15.54290969 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02058166 7.00671907 13.75145474 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62002299 9.53813467 13.90717009 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69602036 8.85590423 12.17241880 7.50171620 6.09504312 8.43549697 6.54064649 5.58673057 15.57919331 5.00683508 6.67405656 7.83667258 3.89384801 6.02740936 15.80028922 5.45873961 3.29175651 16.41074545 5.30253037 2.70659285 13.76343050 8.10843381 7.62749325 16.38837155 1.17878189 3.55926401 15.73947448 1.54437737 6.34067034 14.56563667 7.38877242 4.22789928 17.82193987 5.10896013 5.57061113 17.94084589 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 5.97961356 2.26906031 13.19941449 0.79340787 0.17947634 14.48718369 7.50611079 8.38532081 16.29557357 1.42205303 2.60803548 15.75894476 1.03369559 6.02181582 15.33684661 8.08091361 4.89821553 17.95763417 5.37347730 5.43387405 18.87651557 3.62315431 6.66021242 16.47751645 -------------------------------------------------------------------------------------------------------- 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 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. 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 1352 Maximum index for augmentation-charges 1352 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236136E+04 (-0.2386238E+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 = 46154.56748500 -Hartree energ DENC = -76261.37951945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88114775 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01434149 eigenvalues EBANDS = -1930.00738115 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.13599004 eV energy without entropy = 4236.12164855 energy(sigma->0) = 4236.13120954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4662595E+04 (-0.4562181E+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 = 46154.56748500 -Hartree energ DENC = -76261.37951945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88114775 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01254533 eigenvalues EBANDS = -6592.60041520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.45884017 eV energy without entropy = -426.47138550 energy(sigma->0) = -426.46302195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5163283E+03 (-0.5141284E+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 = 46154.56748500 -Hartree energ DENC = -76261.37951945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88114775 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18333648 eigenvalues EBANDS = -7109.09947422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.78710805 eV energy without entropy = -942.97044452 energy(sigma->0) = -942.84822021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1238373E+02 (-0.1233817E+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 = 46154.56748500 -Hartree energ DENC = -76261.37951945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88114775 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18909089 eigenvalues EBANDS = -7121.48895851 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.17083792 eV energy without entropy = -955.35992881 energy(sigma->0) = -955.23386822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4077597E+00 (-0.4072139E+00) number of electron 560.0000431 magnetization augmentation part 51.8741334 magnetization Broyden mixing: rms(total) = 0.81234E+01 rms(broyden)= 0.81178E+01 rms(prec ) = 0.84360E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -76261.37951945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.88114775 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18862517 eigenvalues EBANDS = -7121.89625253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57859766 eV energy without entropy = -955.76722283 energy(sigma->0) = -955.64147272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079477E+03 (-0.4710053E+02) number of electron 560.0000358 magnetization augmentation part 42.2352131 magnetization Broyden mixing: rms(total) = 0.37632E+01 rms(broyden)= 0.37608E+01 rms(prec ) = 0.37968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 1.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -77587.43207138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.71109973 PAW double counting = 45895.76748434 -45499.12180840 entropy T*S EENTRO = 0.06938914 eigenvalues EBANDS = -5747.90965222 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63090280 eV energy without entropy = -847.70029194 energy(sigma->0) = -847.65403252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5831605E+00 (-0.1471769E+01) number of electron 560.0000355 magnetization augmentation part 41.5502190 magnetization Broyden mixing: rms(total) = 0.14788E+01 rms(broyden)= 0.14786E+01 rms(prec ) = 0.15093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 1.2841 1.2841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -77805.23953576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.84699612 PAW double counting = 65499.99201711 -65103.01951230 entropy T*S EENTRO = 0.11437454 eigenvalues EBANDS = -5541.02673796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04774226 eV energy without entropy = -847.16211679 energy(sigma->0) = -847.08586710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3246527E+00 (-0.1994666E+00) number of electron 560.0000360 magnetization augmentation part 41.7672022 magnetization Broyden mixing: rms(total) = 0.61008E+00 rms(broyden)= 0.60998E+00 rms(prec ) = 0.62904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 1.0682 1.0682 2.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -77919.21482545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.87921740 PAW double counting = 75836.03795299 -75439.08286981 entropy T*S EENTRO = 0.04663627 eigenvalues EBANDS = -5430.67385696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72308956 eV energy without entropy = -846.76972583 energy(sigma->0) = -846.73863498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.8171942E-01 (-0.7620861E-01) number of electron 560.0000360 magnetization augmentation part 41.6994889 magnetization Broyden mixing: rms(total) = 0.15800E+00 rms(broyden)= 0.15765E+00 rms(prec ) = 0.17380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.4567 1.1208 1.1208 0.7991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78036.78595790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.98519721 PAW double counting = 82819.16482282 -82422.75591697 entropy T*S EENTRO = 0.04987056 eigenvalues EBANDS = -5317.58404186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64137014 eV energy without entropy = -846.69124071 energy(sigma->0) = -846.65799366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.2381133E-01 (-0.1629701E-01) number of electron 560.0000360 magnetization augmentation part 41.6661870 magnetization Broyden mixing: rms(total) = 0.11314E+00 rms(broyden)= 0.11267E+00 rms(prec ) = 0.12659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 2.5062 1.2750 1.0709 0.7078 0.7078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78063.57051957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96984781 PAW double counting = 83213.34659547 -82816.96321298 entropy T*S EENTRO = 0.06786285 eigenvalues EBANDS = -5291.75278838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61755881 eV energy without entropy = -846.68542166 energy(sigma->0) = -846.64017976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.1962913E-01 (-0.5274003E-02) number of electron 560.0000360 magnetization augmentation part 41.6595434 magnetization Broyden mixing: rms(total) = 0.81104E-01 rms(broyden)= 0.80698E-01 rms(prec ) = 0.97346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 2.5029 1.7731 0.9825 0.9825 0.9755 0.4659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78078.85503569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24253201 PAW double counting = 83112.82936739 -82716.40401365 entropy T*S EENTRO = 0.09843391 eigenvalues EBANDS = -5276.79386965 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59792968 eV energy without entropy = -846.69636360 energy(sigma->0) = -846.63074099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4164 total energy-change (2. order) : 0.2637746E-01 (-0.5334797E-02) number of electron 560.0000359 magnetization augmentation part 41.6624234 magnetization Broyden mixing: rms(total) = 0.67230E-01 rms(broyden)= 0.66887E-01 rms(prec ) = 0.78320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 2.5364 1.7518 1.0435 1.0435 1.0188 0.5011 0.3507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78090.51231050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37415758 PAW double counting = 82787.93355027 -82391.43808978 entropy T*S EENTRO = 0.12779961 eigenvalues EBANDS = -5265.34131540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57155223 eV energy without entropy = -846.69935183 energy(sigma->0) = -846.61415209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.5564265E-02 (-0.3463249E-02) number of electron 560.0000359 magnetization augmentation part 41.6627755 magnetization Broyden mixing: rms(total) = 0.38129E-01 rms(broyden)= 0.37882E-01 rms(prec ) = 0.49743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 2.5438 1.8016 1.1023 1.1023 1.0327 0.6821 0.4204 0.4204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78099.96588450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45992088 PAW double counting = 82715.34821453 -82318.82498205 entropy T*S EENTRO = 0.13215690 eigenvalues EBANDS = -5256.00006971 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56598796 eV energy without entropy = -846.69814486 energy(sigma->0) = -846.61004026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3663989E-02 (-0.9740727E-03) number of electron 560.0000358 magnetization augmentation part 41.6630217 magnetization Broyden mixing: rms(total) = 0.37519E-01 rms(broyden)= 0.37362E-01 rms(prec ) = 0.47762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 2.5702 1.5663 1.2125 1.2125 1.0739 0.6918 0.6918 0.3995 0.3707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78109.23299164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53222576 PAW double counting = 82619.48168740 -82222.93512601 entropy T*S EENTRO = 0.13748900 eigenvalues EBANDS = -5246.83026447 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56232397 eV energy without entropy = -846.69981297 energy(sigma->0) = -846.60815364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3903 total energy-change (2. order) :-0.5507888E-03 (-0.2931522E-02) number of electron 560.0000360 magnetization augmentation part 41.6620515 magnetization Broyden mixing: rms(total) = 0.38302E-01 rms(broyden)= 0.37969E-01 rms(prec ) = 0.53202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 2.5740 2.4020 1.1273 1.1273 1.0177 1.0177 0.7100 0.5321 0.4014 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78114.41129278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56573300 PAW double counting = 82617.18427706 -82220.63133383 entropy T*S EENTRO = 0.13700041 eigenvalues EBANDS = -5241.69191461 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56287476 eV energy without entropy = -846.69987517 energy(sigma->0) = -846.60854157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1932996E-02 (-0.2525783E-02) number of electron 560.0000358 magnetization augmentation part 41.6609307 magnetization Broyden mixing: rms(total) = 0.33336E-01 rms(broyden)= 0.32888E-01 rms(prec ) = 0.44668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 2.6842 2.5587 1.3355 1.3355 1.0615 1.0615 0.6904 0.6904 0.4561 0.4561 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78129.11819194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66077789 PAW double counting = 82452.59422357 -82056.00412184 entropy T*S EENTRO = 0.14333356 eigenvalues EBANDS = -5227.12161900 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56094177 eV energy without entropy = -846.70427532 energy(sigma->0) = -846.60871962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1696810E-03 (-0.8282469E-03) number of electron 560.0000359 magnetization augmentation part 41.6595678 magnetization Broyden mixing: rms(total) = 0.14290E-01 rms(broyden)= 0.14197E-01 rms(prec ) = 0.19381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 2.6602 2.3941 1.5908 1.5908 1.0442 1.0442 0.8168 0.8168 0.5069 0.5069 0.4352 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78137.76570366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69408018 PAW double counting = 82415.32996247 -82018.72526695 entropy T*S EENTRO = 0.14337897 eigenvalues EBANDS = -5218.52187910 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56077208 eV energy without entropy = -846.70415106 energy(sigma->0) = -846.60856508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2498377E-02 (-0.2388128E-03) number of electron 560.0000359 magnetization augmentation part 41.6609485 magnetization Broyden mixing: rms(total) = 0.17353E-01 rms(broyden)= 0.17202E-01 rms(prec ) = 0.23318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.9060 2.5114 1.5370 1.5370 1.0967 1.0967 0.8139 0.8139 0.7628 0.4954 0.4954 0.4301 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78144.41608810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70003192 PAW double counting = 82450.67479050 -82054.06777585 entropy T*S EENTRO = 0.14416714 eigenvalues EBANDS = -5211.88305206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56327046 eV energy without entropy = -846.70743760 energy(sigma->0) = -846.61132617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1788554E-02 (-0.1716414E-03) number of electron 560.0000359 magnetization augmentation part 41.6607916 magnetization Broyden mixing: rms(total) = 0.68994E-02 rms(broyden)= 0.68288E-02 rms(prec ) = 0.98735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 3.6083 2.5885 1.6546 1.6546 1.3953 1.0681 0.8709 0.8709 0.8008 0.8008 0.4760 0.4760 0.4221 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78150.30405305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72262611 PAW double counting = 82440.02155185 -82043.40961947 entropy T*S EENTRO = 0.14597936 eigenvalues EBANDS = -5206.02619981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56505902 eV energy without entropy = -846.71103838 energy(sigma->0) = -846.61371880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4115216E-02 (-0.2227928E-03) number of electron 560.0000358 magnetization augmentation part 41.6600188 magnetization Broyden mixing: rms(total) = 0.15193E-01 rms(broyden)= 0.15100E-01 rms(prec ) = 0.20023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 4.1581 2.5954 1.8589 1.5065 1.5065 1.0709 0.9512 0.9512 0.7733 0.7733 0.5707 0.5072 0.5072 0.4283 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78157.84751659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74459675 PAW double counting = 82442.19526292 -82045.58128905 entropy T*S EENTRO = 0.14710672 eigenvalues EBANDS = -5198.51199097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56917423 eV energy without entropy = -846.71628095 energy(sigma->0) = -846.61820980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1202703E-02 (-0.8281016E-04) number of electron 560.0000359 magnetization augmentation part 41.6599843 magnetization Broyden mixing: rms(total) = 0.69005E-02 rms(broyden)= 0.68708E-02 rms(prec ) = 0.86778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2245 4.2591 2.5773 2.2376 1.3875 1.3875 1.0782 1.0782 1.0707 0.7407 0.7407 0.7695 0.6108 0.4905 0.4905 0.4252 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78160.30982488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74568953 PAW double counting = 82461.26044130 -82064.64829061 entropy T*S EENTRO = 0.14676890 eigenvalues EBANDS = -5196.04981717 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57037693 eV energy without entropy = -846.71714584 energy(sigma->0) = -846.61929990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.8381192E-03 (-0.4852403E-04) number of electron 560.0000359 magnetization augmentation part 41.6599945 magnetization Broyden mixing: rms(total) = 0.37642E-02 rms(broyden)= 0.36761E-02 rms(prec ) = 0.45999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 4.8268 2.6788 2.3514 1.5501 1.5501 1.0719 1.0719 1.0558 0.7655 0.7655 0.8245 0.8245 0.5751 0.4912 0.4912 0.4263 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78161.60589422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74800997 PAW double counting = 82473.96185550 -82077.35179035 entropy T*S EENTRO = 0.14659810 eigenvalues EBANDS = -5194.75465005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57121505 eV energy without entropy = -846.71781316 energy(sigma->0) = -846.62008109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.9958398E-03 (-0.1687291E-04) number of electron 560.0000359 magnetization augmentation part 41.6597895 magnetization Broyden mixing: rms(total) = 0.19967E-02 rms(broyden)= 0.19883E-02 rms(prec ) = 0.26189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3340 5.9511 2.6037 2.5722 1.5839 1.5839 1.1516 1.1516 1.0604 1.0604 0.7493 0.7493 0.7927 0.7927 0.5494 0.4928 0.4928 0.4268 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78163.12069759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74957864 PAW double counting = 82480.68476619 -82084.07691401 entropy T*S EENTRO = 0.14681458 eigenvalues EBANDS = -5193.24041469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57221089 eV energy without entropy = -846.71902548 energy(sigma->0) = -846.62114909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2562 total energy-change (2. order) :-0.5806743E-03 (-0.6215777E-05) number of electron 560.0000359 magnetization augmentation part 41.6598422 magnetization Broyden mixing: rms(total) = 0.12947E-02 rms(broyden)= 0.12866E-02 rms(prec ) = 0.15886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 6.2510 2.6777 2.3108 2.3108 1.3913 1.3913 1.0955 1.0955 0.7576 0.7576 0.9188 0.9188 0.7780 0.7780 0.4934 0.4934 0.5289 0.4269 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78164.05653577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74994886 PAW double counting = 82484.51155931 -82087.90425701 entropy T*S EENTRO = 0.14656869 eigenvalues EBANDS = -5192.30473164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57279157 eV energy without entropy = -846.71936026 energy(sigma->0) = -846.62164780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2550295E-03 (-0.2631930E-05) number of electron 560.0000359 magnetization augmentation part 41.6598755 magnetization Broyden mixing: rms(total) = 0.10983E-02 rms(broyden)= 0.10947E-02 rms(prec ) = 0.14053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 6.9995 2.9756 2.5408 2.3167 1.5268 1.5268 0.9917 0.9917 1.0489 1.0489 0.9485 0.7433 0.7433 0.7145 0.7145 0.4926 0.4926 0.4270 0.5188 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78164.40193256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74987592 PAW double counting = 82482.12962798 -82085.52228871 entropy T*S EENTRO = 0.14659312 eigenvalues EBANDS = -5191.95957835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57304660 eV energy without entropy = -846.71963972 energy(sigma->0) = -846.62191097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2057395E-03 (-0.4216178E-05) number of electron 560.0000359 magnetization augmentation part 41.6598240 magnetization Broyden mixing: rms(total) = 0.18545E-02 rms(broyden)= 0.18395E-02 rms(prec ) = 0.24129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 7.2613 2.8852 2.5810 2.5810 1.6041 1.3167 1.3167 1.0568 1.0568 1.0418 1.0418 0.7466 0.7466 0.7942 0.7942 0.2480 0.4932 0.4932 0.4271 0.5943 0.5168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78164.63253842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75007506 PAW double counting = 82483.03310920 -82086.42632275 entropy T*S EENTRO = 0.14641517 eigenvalues EBANDS = -5191.72864659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57325234 eV energy without entropy = -846.71966750 energy(sigma->0) = -846.62205739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5145946E-04 (-0.1510614E-05) number of electron 560.0000359 magnetization augmentation part 41.6597635 magnetization Broyden mixing: rms(total) = 0.10833E-02 rms(broyden)= 0.10824E-02 rms(prec ) = 0.14142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 7.3193 3.0158 2.5293 2.5293 1.8825 1.3920 1.3920 1.1269 1.0236 1.0236 0.9355 0.9355 0.7516 0.7516 0.7616 0.6846 0.6846 0.2480 0.4927 0.4927 0.4271 0.5188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78164.75537461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75096736 PAW double counting = 82481.93705713 -82085.33015270 entropy T*S EENTRO = 0.14649292 eigenvalues EBANDS = -5191.60694989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57330380 eV energy without entropy = -846.71979671 energy(sigma->0) = -846.62213477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2016428E-04 (-0.7211296E-06) number of electron 560.0000359 magnetization augmentation part 41.6597890 magnetization Broyden mixing: rms(total) = 0.27600E-03 rms(broyden)= 0.25761E-03 rms(prec ) = 0.31090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 7.7496 3.3862 2.6624 2.5330 1.8784 1.3059 1.3059 1.2332 1.2332 1.0879 1.0879 1.0310 1.0310 0.7552 0.7552 0.7657 0.7657 0.2480 0.6439 0.4928 0.4928 0.4271 0.5177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78164.74096159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75056517 PAW double counting = 82481.97109811 -82085.36408816 entropy T*S EENTRO = 0.14649390 eigenvalues EBANDS = -5191.62108739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57332396 eV energy without entropy = -846.71981786 energy(sigma->0) = -846.62215526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1978942E-04 (-0.2193159E-06) number of electron 560.0000359 magnetization augmentation part 41.6597828 magnetization Broyden mixing: rms(total) = 0.20329E-03 rms(broyden)= 0.20055E-03 rms(prec ) = 0.23996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 7.9321 3.8287 2.5699 2.2745 2.2745 1.4265 1.4265 1.3191 1.3191 1.1020 1.1020 1.0175 1.0175 0.7560 0.7560 0.8536 0.7384 0.7384 0.2480 0.4271 0.4928 0.4928 0.6183 0.5171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78164.74928542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75060715 PAW double counting = 82481.87683908 -82085.26985397 entropy T*S EENTRO = 0.14646430 eigenvalues EBANDS = -5191.61277087 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57334375 eV energy without entropy = -846.71980805 energy(sigma->0) = -846.62216518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7912247E-05 (-0.9537372E-07) number of electron 560.0000359 magnetization augmentation part 41.6597828 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46154.56748500 -Hartree energ DENC = -78164.73699502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75047056 PAW double counting = 82482.18843283 -82085.58147516 entropy T*S EENTRO = 0.14643827 eigenvalues EBANDS = -5191.62487913 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57335166 eV energy without entropy = -846.71978994 energy(sigma->0) = -846.62216442 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.0936 2 -90.1095 3 -90.1277 4 -89.9175 5 -89.9726 6 -90.1037 7 -90.2867 8 -90.0422 9 -90.0647 10 -89.6584 11 -89.9169 12 -90.2255 13 -90.1015 14 -90.0360 15 -90.2192 16 -90.0690 17 -90.9614 18 -89.9213 19 -90.1881 20 -90.0716 21 -90.2539 22 -90.0159 23 -89.9957 24 -90.5514 25 -89.9221 26 -90.3411 27 -90.0825 28 -91.0740 29 -90.6648 30 -90.4065 31 -90.1394 32 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-802.28400 -793.94189 -778.03759 -8.91763 -1.60289 -2.18208 augment 337.19347 330.53901 328.83306 -0.44596 0.37214 2.71800 Kinetic 10563.95880 10457.42446 10428.07166 -9.12174 4.59395 41.00554 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8363321 -24.9510176 -42.0065725 7.1602094 0.2887678 0.6581420 in kB -11.4059857 -17.9707618 -30.2548825 5.1570809 0.2079826 0.4740213 external PRESSURE = -19.8772100 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 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-.603E+01 -.551E+01 -.125E+01 0.277E-03 0.417E-04 0.440E-03 -.550E+01 -.248E+01 -.195E+03 0.737E+01 0.156E+01 0.202E+03 -.195E+01 0.960E+00 -.767E+01 0.455E-04 -.117E-03 0.691E-03 0.356E+02 -.789E+02 -.202E+03 -.378E+02 0.844E+02 0.208E+03 0.216E+01 -.547E+01 -.616E+01 -.222E-03 0.693E-03 0.970E-03 ----------------------------------------------------------------------------------------------- -.928E+02 -.847E+02 0.476E+02 0.355E-12 0.213E-12 0.284E-12 0.927E+02 0.847E+02 -.474E+02 0.130E-02 -.809E-02 -.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.032844 0.039401 0.019222 3.58065 1.22216 7.20237 -0.061563 -0.053397 0.026679 2.96550 0.87556 14.27870 0.015974 -0.026981 0.023337 0.91763 3.88766 3.51309 -0.025885 -0.007653 0.092432 0.84938 3.73618 10.84339 -0.142568 0.289970 -0.580693 3.36384 3.62790 5.36278 0.017789 0.007399 0.072143 3.32259 3.42679 12.59193 -0.024530 -0.062242 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14.91815 -0.040947 0.022931 0.044733 0.07447 1.44374 7.88135 -0.021426 0.025974 -0.039397 8.72646 2.25985 15.40993 0.033947 0.046119 0.024603 0.43282 5.10407 2.57692 0.003293 -0.001427 -0.021087 0.62879 5.16990 10.11027 -0.211605 0.093072 -0.301265 2.94232 7.26556 6.29074 -0.022428 0.083988 -0.068498 3.64747 6.71157 13.12818 -0.031916 -0.046676 -0.089041 1.55355 7.46494 2.50534 0.000855 -0.013362 -0.035215 1.34154 7.61766 9.66182 -0.034038 0.081390 0.045909 4.04763 9.70253 6.29233 0.017858 -0.063460 -0.045007 3.62396 9.19589 13.86771 0.003739 -0.002950 -0.012146 4.58206 7.92083 4.35471 0.064863 0.006993 -0.045392 4.22387 8.51366 11.33720 0.404041 0.264348 -0.495089 2.21342 9.14452 4.50882 -0.070451 0.020264 -0.057909 1.75880 8.45572 12.17816 0.042706 0.005178 0.053604 2.63791 5.65983 8.40368 0.024683 0.019515 -0.053492 0.21787 6.29261 7.66720 0.002745 0.042694 -0.052336 9.07934 5.31130 15.86590 0.081423 0.004742 0.040144 5.37499 9.65934 2.45523 0.032005 -0.019931 -0.030068 5.54627 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5733516617 eV energy without entropy= -846.7197899350 energy(sigma->0) = -846.62216442 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.988 0.505 2.123 4 0.627 0.982 0.504 2.113 5 0.623 0.994 0.529 2.146 6 0.619 0.975 0.509 2.103 7 0.607 0.928 0.472 2.007 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 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.001 0.530 2.159 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 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.934 0.458 2.009 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.598 0.888 0.429 1.916 29 0.622 0.949 0.467 2.038 30 0.625 0.973 0.492 2.090 31 0.621 0.947 0.466 2.034 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 1.236 2.976 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.994 0.006 4.238 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.003 0.006 4.246 44 1.235 2.992 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 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 2.987 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 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.952 0.006 4.200 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 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.247 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 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.951 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.243 2.974 0.007 4.224 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.197 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 4.186 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 4.213 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 2.972 0.010 4.224 95 1.229 3.001 0.005 4.235 96 1.247 2.977 0.011 4.235 97 1.244 2.954 0.011 4.208 98 1.247 2.954 0.011 4.212 99 1.245 2.959 0.010 4.213 100 1.245 2.951 0.011 4.207 101 1.249 2.934 0.011 4.193 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.147 0.006 0.000 0.153 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.159 116 0.152 0.005 0.000 0.158 117 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 108.14 239.28 16.10 363.53 total amount of memory used by VASP MPI-rank0 426152. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12086. 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): 1094.641 User time (sec): 892.711 System time (sec): 201.930 Elapsed time (sec): 1095.241 Maximum memory used (kb): 950688. Average memory used (kb): N/A Minor page faults: 322914 Major page faults: 0 Voluntary context switches: 25422