vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 22:33:01 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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.350 0.537- 43 1.64 35 1.65 39 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.321 0.598 0.617- 39 1.63 99 1.64 51 1.65 94 1.66 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 76 1.65 66 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.353 0.536- 72 1.57 74 1.60 70 1.60 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.545 0.215 0.652- 95 1.62 78 1.63 96 1.65 76 1.67 31 0.600 0.500 0.720- 101 1.70 95 1.70 92 1.72 100 1.73 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.188 0.553- 3 1.64 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.442 0.596- 10 1.63 7 1.65 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.687 0.561- 14 1.62 10 1.65 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.943 0.592- 3 1.62 14 1.62 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.867 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.932 0.544 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.65 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.60 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.651- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.827 0.719 0.586- 28 1.65 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.671 0.572 0.660- 24 1.65 31 1.72 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.395 0.625 0.679- 117 0.87 10 1.66 95 0.565 0.336 0.699- 30 1.62 31 1.70 96 0.544 0.275 0.586- 110 0.98 30 1.65 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.63 99 0.161 0.649 0.623- 114 0.98 10 1.64 100 0.738 0.446 0.761- 115 0.97 31 1.73 101 0.508 0.586 0.770- 116 0.94 31 1.70 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.232 0.562- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.616 0.656- 99 0.98 115 0.815 0.508 0.768- 100 0.97 116 0.537 0.570 0.808- 101 0.94 117 0.371 0.679 0.707- 94 0.87 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) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.304035990 0.089251600 0.609336060 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341123650 0.349561390 0.537116460 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.320794990 0.598245780 0.616660330 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340526270 0.840941100 0.538888100 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812830750 0.121971060 0.616699190 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832874830 0.353494080 0.536207640 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816668190 0.657086220 0.652449700 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.836033620 0.856356630 0.545110060 0.964488000 0.388317960 0.650522040 0.544535860 0.215330310 0.652207550 0.600283410 0.499578820 0.720010300 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306059290 0.188096620 0.552702690 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354939110 0.442315020 0.596000830 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192882920 0.406220050 0.514271660 0.261885800 0.073200270 0.356510000 0.151133100 0.074434200 0.637018940 0.008559350 0.147641230 0.336342060 0.896057150 0.231207030 0.657762780 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375260860 0.687163590 0.561047430 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372763690 0.943287380 0.591938350 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181859170 0.867107430 0.519696990 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.931980490 0.543915530 0.677553350 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781928390 0.200242040 0.555790010 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916044070 0.429673970 0.586130890 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700877850 0.436846200 0.514587870 0.753356380 0.100451130 0.360046030 0.668194150 0.096072830 0.651303080 0.502812360 0.188906410 0.338139770 0.394039500 0.147898710 0.663014840 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.826717380 0.718999260 0.586284340 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885679620 0.978317650 0.593374870 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688416780 0.908253360 0.519332060 0.770772090 0.624976230 0.359995680 0.670961770 0.572427300 0.660073610 0.514737690 0.684396840 0.334435130 0.395377570 0.624662360 0.679295010 0.564900510 0.336364780 0.698963280 0.544040600 0.275142780 0.586370440 0.830871060 0.781676820 0.699192950 0.121170400 0.365140530 0.672301850 0.161257470 0.649331420 0.622787370 0.738100530 0.445956550 0.761006510 0.507787520 0.586409600 0.769739780 0.097708310 0.115016470 0.107670390 0.194281350 0.300771950 0.072949800 0.090496510 0.615055630 0.109965350 0.204595300 0.791082100 0.071268450 0.586913040 0.086887250 0.108447700 0.683656500 0.267020260 0.071990670 0.587183350 0.586589550 0.108719710 0.689145210 0.764754320 0.071313980 0.614125770 0.231634510 0.562358810 0.081491900 0.017333380 0.618585750 0.769425990 0.859543250 0.695303290 0.146560360 0.267891870 0.673248610 0.110328620 0.616119200 0.656031940 0.815117700 0.507788920 0.767547040 0.536682870 0.570493780 0.807588950 0.371170240 0.678562680 0.707023360 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) 0.12270821 0.13100301 0.38622428 0.36837736 0.12490156 0.30736002 0.30403599 0.08925160 0.60933606 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34112365 0.34956139 0.53711646 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.32079499 0.59824578 0.61666033 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34052627 0.84094110 0.53888810 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81283075 0.12197106 0.61669919 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83287483 0.35349408 0.53620764 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81666819 0.65708622 0.65244970 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83603362 0.85635663 0.54511006 0.96448800 0.38831796 0.65052204 0.54453586 0.21533031 0.65220755 0.60028341 0.49957882 0.72001030 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30605929 0.18809662 0.55270269 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35493911 0.44231502 0.59600083 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19288292 0.40622005 0.51427166 0.26188580 0.07320027 0.35651000 0.15113310 0.07443420 0.63701894 0.00855935 0.14764123 0.33634206 0.89605715 0.23120703 0.65776278 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37526086 0.68716359 0.56104743 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37276369 0.94328738 0.59193835 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18185917 0.86710743 0.51969699 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93198049 0.54391553 0.67755335 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78192839 0.20024204 0.55579001 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91604407 0.42967397 0.58613089 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70087785 0.43684620 0.51458787 0.75335638 0.10045113 0.36004603 0.66819415 0.09607283 0.65130308 0.50281236 0.18890641 0.33813977 0.39403950 0.14789871 0.66301484 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82671738 0.71899926 0.58628434 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88567962 0.97831765 0.59337487 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68841678 0.90825336 0.51933206 0.77077209 0.62497623 0.35999568 0.67096177 0.57242730 0.66007361 0.51473769 0.68439684 0.33443513 0.39537757 0.62466236 0.67929501 0.56490051 0.33636478 0.69896328 0.54404060 0.27514278 0.58637044 0.83087106 0.78167682 0.69919295 0.12117040 0.36514053 0.67230185 0.16125747 0.64933142 0.62278737 0.73810053 0.44595655 0.76100651 0.50778752 0.58640960 0.76973978 0.09770831 0.11501647 0.10767039 0.19428135 0.30077195 0.07294980 0.09049651 0.61505563 0.10996535 0.20459530 0.79108210 0.07126845 0.58691304 0.08688725 0.10844770 0.68365650 0.26702026 0.07199067 0.58718335 0.58658955 0.10871971 0.68914521 0.76475432 0.07131398 0.61412577 0.23163451 0.56235881 0.08149190 0.01733338 0.61858575 0.76942599 0.85954325 0.69530329 0.14656036 0.26789187 0.67324861 0.11032862 0.61611920 0.65603194 0.81511770 0.50778892 0.76754704 0.53668287 0.57049378 0.80758895 0.37117024 0.67856268 0.70702336 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96262398 0.86969615 14.27533023 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32401801 3.40623804 12.58339255 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.12592904 5.82949832 14.44692088 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31819694 8.19439918 12.62489796 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.92048293 1.18852504 14.44783128 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11579886 3.44455943 12.56210100 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95787618 6.40285840 15.28538279 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14657912 8.34461304 12.77066405 9.39827971 3.78389446 15.24022219 5.30613167 2.09824745 15.27970977 5.84935364 4.86805589 16.86817091 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98233966 1.83287366 12.94854176 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45864027 4.31005910 13.96291672 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87951290 3.95833816 12.04819188 2.55189904 0.71328685 8.35220220 1.47268929 0.72531066 14.92387588 0.08340505 1.43866339 7.87971415 8.73146761 2.25295529 15.40985593 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65666190 6.69594191 13.14403965 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63232868 9.19169408 13.86774224 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77209395 8.44937227 12.17529478 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.08151613 5.30008698 15.87350307 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61936045 1.95122252 13.02087050 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92622655 4.18688066 13.73168693 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82957805 4.25676916 12.05559995 7.34094564 0.97882796 8.43504318 6.51109762 0.93616440 15.25852014 4.89956454 1.84076451 7.92183033 3.83964698 1.44117236 15.53289951 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.05579870 7.00615887 13.73528191 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.63034563 9.53304024 13.90139657 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70815340 8.85031138 12.16674532 7.51064989 6.08996838 8.43386359 6.53806619 5.57791479 15.46399331 5.01576877 6.66898182 7.83503921 3.85268556 6.08690993 15.91430612 5.50457134 3.27764605 16.37508806 5.30130570 2.68107929 13.73729903 8.09627349 7.61690907 16.38046869 1.18072315 3.55804617 15.75047261 1.57134439 6.32729314 14.59046321 7.19228776 4.34554333 17.82861699 4.94804409 5.71416279 18.03321725 0.95210104 1.12075729 2.52246744 1.89313964 2.93081813 1.70904457 0.88182695 5.99329888 2.57623303 1.99364207 7.70855713 1.66965444 5.71906847 0.84665717 2.54067801 6.66176771 2.60193086 1.68657438 5.72170246 5.71591628 2.54705058 6.71525145 7.45201082 1.67072110 5.98423802 2.25712079 13.17476225 0.79408315 0.16890200 14.49202900 7.49753306 8.37566448 16.28934298 1.42813105 2.61042411 15.77265300 1.07507738 6.00366264 15.36930636 7.94276771 4.94805773 17.98184644 5.22960962 5.55907395 18.91993549 3.61680159 6.61213189 16.56391703 -------------------------------------------------------------------------------------------------------- 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 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 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) : 0.4232757E+04 (-0.2385923E+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 = 46035.91423839 -Hartree energ DENC = -76147.66730141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.59521446 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02351702 eigenvalues EBANDS = -1928.16859753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.75698733 eV energy without entropy = 4232.73347031 energy(sigma->0) = 4232.74914832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4658551E+04 (-0.4559465E+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 = 46035.91423839 -Hartree energ DENC = -76147.66730141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.59521446 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02249269 eigenvalues EBANDS = -6586.71852229 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.79396176 eV energy without entropy = -425.81645445 energy(sigma->0) = -425.80145932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5162493E+03 (-0.5139797E+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 = 46035.91423839 -Hartree energ DENC = -76147.66730141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.59521446 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01285138 eigenvalues EBANDS = -7102.95816161 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.04324240 eV energy without entropy = -942.05609377 energy(sigma->0) = -942.04752619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1238423E+02 (-0.1233872E+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 = 46035.91423839 -Hartree energ DENC = -76147.66730141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.59521446 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01298438 eigenvalues EBANDS = -7115.34252849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.42747627 eV energy without entropy = -954.44046065 energy(sigma->0) = -954.43180440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4069297E+00 (-0.4063854E+00) number of electron 560.0000465 magnetization augmentation part 51.9123047 magnetization Broyden mixing: rms(total) = 0.81015E+01 rms(broyden)= 0.80959E+01 rms(prec ) = 0.84149E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -76147.66730141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.59521446 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01293930 eigenvalues EBANDS = -7115.74941314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.83440600 eV energy without entropy = -954.84734530 energy(sigma->0) = -954.83871910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082669E+03 (-0.4717093E+02) number of electron 560.0000391 magnetization augmentation part 42.2470430 magnetization Broyden mixing: rms(total) = 0.37550E+01 rms(broyden)= 0.37527E+01 rms(prec ) = 0.37880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 1.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -77464.53695033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.51194565 PAW double counting = 45743.07543007 -45346.41116492 entropy T*S EENTRO = 0.01160604 eigenvalues EBANDS = -5750.84980385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56752796 eV energy without entropy = -846.57913400 energy(sigma->0) = -846.57139664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4704307E+00 (-0.1438622E+01) number of electron 560.0000388 magnetization augmentation part 41.5707876 magnetization Broyden mixing: rms(total) = 0.14575E+01 rms(broyden)= 0.14573E+01 rms(prec ) = 0.14863E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 1.2718 1.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -77679.78508820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.49256386 PAW double counting = 65154.74385920 -64757.72240511 entropy T*S EENTRO = 0.01160208 eigenvalues EBANDS = -5546.46903842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09709721 eV energy without entropy = -846.10869929 energy(sigma->0) = -846.10096457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3650260E+00 (-0.9303492E-01) number of electron 560.0000390 magnetization augmentation part 41.7781074 magnetization Broyden mixing: rms(total) = 0.60163E+00 rms(broyden)= 0.60162E+00 rms(prec ) = 0.61995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5600 1.0852 1.0852 2.5095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -77785.97486100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.42466203 PAW double counting = 74940.37530291 -74543.40612612 entropy T*S EENTRO = 0.01161956 eigenvalues EBANDS = -5443.79407794 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73207118 eV energy without entropy = -845.74369074 energy(sigma->0) = -845.73594437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7867996E-01 (-0.4330224E-01) number of electron 560.0000390 magnetization augmentation part 41.7068320 magnetization Broyden mixing: rms(total) = 0.87587E-01 rms(broyden)= 0.87543E-01 rms(prec ) = 0.10103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 2.5171 1.0369 1.0369 1.4080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -77923.98794877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37833976 PAW double counting = 82799.29589841 -82402.88891008 entropy T*S EENTRO = 0.01160879 eigenvalues EBANDS = -5311.09378870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65339122 eV energy without entropy = -845.66500001 energy(sigma->0) = -845.65726081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6590353E-02 (-0.6756194E-02) number of electron 560.0000389 magnetization augmentation part 41.6649179 magnetization Broyden mixing: rms(total) = 0.56450E-01 rms(broyden)= 0.56420E-01 rms(prec ) = 0.68231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 2.5552 1.6727 1.0240 1.0240 0.7115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -77952.53154728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92587642 PAW double counting = 82310.74508107 -81914.30033148 entropy T*S EENTRO = 0.01161312 eigenvalues EBANDS = -5283.12890209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64680086 eV energy without entropy = -845.65841398 energy(sigma->0) = -845.65067190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.7531906E-02 (-0.7279815E-03) number of electron 560.0000389 magnetization augmentation part 41.6778242 magnetization Broyden mixing: rms(total) = 0.30652E-01 rms(broyden)= 0.30648E-01 rms(prec ) = 0.43515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 2.4923 2.3022 1.0222 1.0222 1.0311 1.0311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -77968.54322879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06119599 PAW double counting = 82099.19512001 -81702.65935119 entropy T*S EENTRO = 0.01163142 eigenvalues EBANDS = -5267.33604577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63926896 eV energy without entropy = -845.65090037 energy(sigma->0) = -845.64314610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7008294E-02 (-0.7247303E-03) number of electron 560.0000389 magnetization augmentation part 41.6782385 magnetization Broyden mixing: rms(total) = 0.12746E-01 rms(broyden)= 0.12733E-01 rms(prec ) = 0.24630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 2.9998 2.5063 1.1625 1.1625 0.9275 0.9479 0.9479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -77992.26721627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.22071391 PAW double counting = 81778.80526154 -81382.19689028 entropy T*S EENTRO = 0.01168191 eigenvalues EBANDS = -5243.83722085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63226066 eV energy without entropy = -845.64394258 energy(sigma->0) = -845.63615463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.7223168E-03 (-0.5601552E-03) number of electron 560.0000390 magnetization augmentation part 41.6833826 magnetization Broyden mixing: rms(total) = 0.14842E-01 rms(broyden)= 0.14835E-01 rms(prec ) = 0.20094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5313 3.1931 2.5437 1.1744 1.1744 1.2413 1.1242 0.8998 0.8998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78011.67287625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31855471 PAW double counting = 81696.76543814 -81300.10653561 entropy T*S EENTRO = 0.01176975 eigenvalues EBANDS = -5224.57929846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63153835 eV energy without entropy = -845.64330810 energy(sigma->0) = -845.63546160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3597578E-02 (-0.3887173E-03) number of electron 560.0000390 magnetization augmentation part 41.6804905 magnetization Broyden mixing: rms(total) = 0.98938E-02 rms(broyden)= 0.98821E-02 rms(prec ) = 0.13211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6652 3.6840 2.4279 2.4279 1.2177 1.2177 0.9121 1.0525 1.0236 1.0236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78023.81441851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35869983 PAW double counting = 81756.75808243 -81360.10516667 entropy T*S EENTRO = 0.01182620 eigenvalues EBANDS = -5212.47556859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63513592 eV energy without entropy = -845.64696213 energy(sigma->0) = -845.63907799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.5383505E-02 (-0.1755453E-03) number of electron 560.0000390 magnetization augmentation part 41.6793808 magnetization Broyden mixing: rms(total) = 0.49202E-02 rms(broyden)= 0.49130E-02 rms(prec ) = 0.63220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7867 5.3357 2.8005 2.4646 1.1015 1.1015 1.1266 1.1266 0.9100 0.9501 0.9501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78035.93390408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39301844 PAW double counting = 81859.84072882 -81463.19408751 entropy T*S EENTRO = 0.01190481 eigenvalues EBANDS = -5200.38958929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64051943 eV energy without entropy = -845.65242424 energy(sigma->0) = -845.64448770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2152594E-02 (-0.5117539E-04) number of electron 560.0000390 magnetization augmentation part 41.6774564 magnetization Broyden mixing: rms(total) = 0.39585E-02 rms(broyden)= 0.39570E-02 rms(prec ) = 0.45793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 5.6050 2.7737 2.4636 1.0317 1.0317 1.2097 1.0320 1.0320 1.0991 0.8705 0.8705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78040.31625176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39998714 PAW double counting = 81859.86301163 -81463.22097584 entropy T*S EENTRO = 0.01195028 eigenvalues EBANDS = -5196.01180286 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64267202 eV energy without entropy = -845.65462231 energy(sigma->0) = -845.64665545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.9423707E-03 (-0.2363683E-04) number of electron 560.0000390 magnetization augmentation part 41.6781514 magnetization Broyden mixing: rms(total) = 0.27173E-02 rms(broyden)= 0.27159E-02 rms(prec ) = 0.32330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7470 5.8644 2.7792 2.4387 1.4120 1.4120 1.1337 1.1337 0.9716 0.9716 0.9456 0.9507 0.9507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78040.92517354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39448077 PAW double counting = 81848.63651805 -81451.99317912 entropy T*S EENTRO = 0.01195773 eigenvalues EBANDS = -5195.39962766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64361439 eV energy without entropy = -845.65557213 energy(sigma->0) = -845.64760031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.1034371E-02 (-0.4886658E-05) number of electron 560.0000390 magnetization augmentation part 41.6782483 magnetization Broyden mixing: rms(total) = 0.12376E-02 rms(broyden)= 0.12370E-02 rms(prec ) = 0.16830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8909 7.1927 3.2825 2.5112 2.4441 1.1572 1.1572 0.8739 1.0501 1.0501 0.9925 0.9925 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78041.49052570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39090249 PAW double counting = 81840.11154534 -81443.46951865 entropy T*S EENTRO = 0.01196023 eigenvalues EBANDS = -5194.83042185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64464877 eV energy without entropy = -845.65660899 energy(sigma->0) = -845.64863551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.7574578E-03 (-0.4145858E-05) number of electron 560.0000390 magnetization augmentation part 41.6784170 magnetization Broyden mixing: rms(total) = 0.91261E-03 rms(broyden)= 0.91214E-03 rms(prec ) = 0.10581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8615 7.3983 3.2395 2.5038 2.4290 1.2165 1.2165 1.1584 1.0876 1.0876 1.0102 0.9113 0.9113 0.9453 0.9453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78042.14592554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38732519 PAW double counting = 81835.42040039 -81438.77922088 entropy T*S EENTRO = 0.01196939 eigenvalues EBANDS = -5194.17136414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64540622 eV energy without entropy = -845.65737561 energy(sigma->0) = -845.64939602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2607 total energy-change (2. order) :-0.9900444E-04 (-0.2630244E-05) number of electron 560.0000390 magnetization augmentation part 41.6783804 magnetization Broyden mixing: rms(total) = 0.58451E-03 rms(broyden)= 0.58336E-03 rms(prec ) = 0.69979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7844 7.4482 3.2858 2.5757 2.4193 0.9270 0.9270 1.0872 1.0872 1.1459 1.0061 1.0061 1.0465 1.0465 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78042.15691771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38829452 PAW double counting = 81835.95793338 -81439.31608397 entropy T*S EENTRO = 0.01197150 eigenvalues EBANDS = -5194.16211233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64550523 eV energy without entropy = -845.65747673 energy(sigma->0) = -845.64949573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5265862E-04 (-0.2428094E-06) number of electron 560.0000390 magnetization augmentation part 41.6784306 magnetization Broyden mixing: rms(total) = 0.40630E-03 rms(broyden)= 0.40626E-03 rms(prec ) = 0.51009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8602 7.6817 3.5284 2.7162 2.3339 1.6383 1.6383 1.1451 1.1451 0.9591 0.9591 1.1105 1.1105 1.0346 0.9349 0.9349 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78042.14967005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38805323 PAW double counting = 81835.59291574 -81438.95063811 entropy T*S EENTRO = 0.01197107 eigenvalues EBANDS = -5194.16959915 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64555789 eV energy without entropy = -845.65752895 energy(sigma->0) = -845.64954824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9330143E-04 (-0.6473245E-06) number of electron 560.0000390 magnetization augmentation part 41.6784376 magnetization Broyden mixing: rms(total) = 0.33332E-03 rms(broyden)= 0.33306E-03 rms(prec ) = 0.37197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8992 8.0617 4.4752 2.8955 2.4914 2.0144 0.9565 0.9565 1.0047 1.0047 1.2199 1.2199 1.2200 1.0412 1.0412 0.8826 0.8826 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78042.14670551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38870662 PAW double counting = 81836.00465700 -81439.36145979 entropy T*S EENTRO = 0.01197211 eigenvalues EBANDS = -5194.17423101 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64565119 eV energy without entropy = -845.65762330 energy(sigma->0) = -845.64964189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1541463E-04 (-0.2184859E-06) number of electron 560.0000390 magnetization augmentation part 41.6784031 magnetization Broyden mixing: rms(total) = 0.23029E-03 rms(broyden)= 0.23024E-03 rms(prec ) = 0.25078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8760 8.1117 4.6422 2.8475 2.5167 1.9683 1.0725 1.0725 1.3390 1.3390 0.9739 0.9739 1.1638 1.0929 1.0929 0.9193 0.9193 0.9095 0.8130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78042.14681188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38901104 PAW double counting = 81835.59034974 -81438.94702229 entropy T*S EENTRO = 0.01197242 eigenvalues EBANDS = -5194.17457501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64566660 eV energy without entropy = -845.65763902 energy(sigma->0) = -845.64965741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2938927E-05 (-0.2058524E-06) number of electron 560.0000390 magnetization augmentation part 41.6784031 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46035.91423839 -Hartree energ DENC = -78042.15442482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38919644 PAW double counting = 81835.94057476 -81439.29746754 entropy T*S EENTRO = 0.01197259 eigenvalues EBANDS = -5194.16693037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64566954 eV energy without entropy = -845.65764214 energy(sigma->0) = -845.64966041 -------------------------------------------------------------------------------------------------------- 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 -90.1572 2 -90.2134 3 -90.0251 4 -89.9972 5 -89.9039 6 -90.2016 7 -90.2530 8 -90.0624 9 -90.1633 10 -89.9278 11 -89.9752 12 -90.2210 13 -90.1905 14 -90.0087 15 -90.2920 16 -90.1916 17 -90.8779 18 -90.0125 19 -90.1752 20 -90.1709 21 -90.1670 22 -90.0899 23 -90.0943 24 -90.4016 25 -89.9950 26 -90.3504 27 -90.1685 28 -90.9626 29 -90.5375 30 -90.2770 31 -90.6196 32 -75.5159 33 -76.1190 34 -76.0982 35 -75.8689 36 -76.5314 37 -75.9494 38 -76.0945 39 -75.6159 40 -76.0747 41 -76.0661 42 -76.0805 43 -75.5866 44 -76.0739 45 -76.1286 46 -76.0803 47 -76.3848 48 -75.5429 49 -75.8535 50 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-.119E-03 -.212E-04 0.407E+02 -.828E+02 -.210E+03 -.460E+02 0.946E+02 0.225E+03 0.304E+01 -.725E+01 -.930E+01 0.454E-04 -.118E-03 -.503E-04 ----------------------------------------------------------------------------------------------- -.903E+02 -.866E+02 0.439E+02 -.782E-13 0.469E-12 0.568E-13 0.903E+02 0.866E+02 -.438E+02 0.155E-02 -.460E-02 0.387E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.011081 0.082068 0.195419 3.58959 1.21708 7.20073 -0.063229 -0.052963 0.046174 2.96262 0.86970 14.27533 -0.082987 -0.044545 -0.120980 0.92656 3.88259 3.51145 -0.011180 -0.030627 0.080504 0.85831 3.73111 10.84176 -0.149746 0.376954 -0.451431 3.37277 3.62283 5.36114 -0.002067 0.012602 0.030857 3.32402 3.40624 12.58339 0.051515 0.323584 0.361685 1.20356 6.15965 8.95365 -0.096212 -0.187905 0.304606 3.64701 6.09212 7.18926 -0.001548 0.003612 0.151356 3.12593 5.82950 14.44692 -0.258481 0.162149 -0.501884 1.05408 8.74028 3.43899 0.000953 0.008751 0.080638 0.80825 8.54511 10.86511 0.263019 -0.128887 0.012421 3.45220 8.50379 5.35799 -0.013359 -0.031211 0.025864 3.31820 8.19440 12.62490 0.033563 -0.289440 0.054849 6.03615 1.69686 9.06506 0.031800 -0.037586 -0.086037 8.42030 0.97298 7.22532 0.069114 -0.015560 0.016185 7.92048 1.18853 14.44783 0.082398 0.018576 -0.047539 5.76205 3.60490 3.48479 0.047715 -0.016634 0.114484 5.79472 4.14746 10.80471 -0.214298 0.824268 -0.135511 8.20043 3.39586 5.38124 0.030072 0.032697 0.029191 8.11580 3.44456 12.56210 -0.064562 0.032661 -0.025913 6.10805 6.62384 9.02796 -0.066050 -0.060156 0.225583 8.48264 5.90085 7.15209 0.045972 0.033500 0.129548 7.95788 6.40286 15.28538 -0.511777 -0.260074 0.120294 5.83325 8.48218 3.46283 0.041002 0.004301 0.120426 5.69748 9.02149 10.85720 0.386575 -0.666011 0.690815 8.29882 8.29484 5.30974 0.007466 0.004084 0.016688 8.14658 8.34461 12.77066 -0.051371 0.010342 0.009039 9.39828 3.78389 15.24022 -0.053072 0.037017 0.126169 5.30613 2.09825 15.27971 -0.017089 0.726347 0.462684 5.84935 4.86806 16.86817 2.225435 -1.318954 0.050484 0.64439 0.17696 2.42622 -0.011904 -0.004014 -0.022439 0.74100 0.30869 10.27768 -0.121209 0.036044 -0.132253 2.88448 2.37469 6.29324 -0.001849 0.036765 -0.020156 2.98234 1.83287 12.94854 -0.008727 0.015646 0.032421 1.45151 2.64674 2.52576 0.007254 0.025984 -0.030327 1.46876 2.72366 9.72716 -0.019846 -0.167130 -0.139612 4.02164 4.79926 6.28100 0.018354 -0.102596 -0.059595 3.45864 4.31006 13.96292 0.037043 0.185947 0.222933 4.47974 3.03892 4.31776 0.048158 -0.019065 -0.047302 4.31661 3.68215 11.26569 -0.471175 -0.664373 1.334397 2.11706 4.27240 4.55941 -0.059767 0.021387 -0.037393 1.87951 3.95834 12.04819 0.028679 0.012758 0.030051 2.55190 0.71329 8.35220 0.051179 -0.004342 -0.069057 1.47269 0.72531 14.92388 -0.045215 -0.028353 -0.005213 0.08341 1.43866 7.87971 -0.052621 0.019770 -0.084996 8.73147 2.25296 15.40986 0.009424 -0.005658 -0.011033 0.44175 5.09899 2.57529 -0.009488 0.003147 -0.016395 0.63773 5.16482 10.10864 -0.219095 0.144814 -0.424877 2.95125 7.26048 6.28911 -0.017046 0.075576 -0.062689 3.65666 6.69594 13.14404 -0.016517 0.137160 0.362138 1.56248 7.45987 2.50371 0.006160 -0.019332 -0.027456 1.35048 7.61258 9.66019 -0.027898 0.085047 -0.015757 4.05657 9.69745 6.29069 0.020210 -0.056501 -0.034367 3.63233 9.19169 13.86774 -0.001571 0.040762 0.045674 4.59099 7.91576 4.35308 0.043857 0.002550 -0.030031 4.23281 8.50859 11.33557 0.393074 0.209091 -0.449019 2.22236 9.13945 4.50719 -0.046474 0.022072 -0.032043 1.77209 8.44937 12.17529 -0.025559 0.001858 -0.006970 2.64685 5.65476 8.40204 0.071188 0.023734 -0.114420 0.22681 6.28753 7.66557 -0.032678 0.055321 -0.115469 9.08152 5.30009 15.87350 -0.010098 0.024068 -0.011229 5.38392 9.65427 2.45359 0.010077 -0.011547 -0.033843 5.55520 0.81078 10.34841 0.089163 -0.031046 0.180476 7.91224 1.92803 6.01403 -0.027399 0.049465 -0.015776 7.61936 1.95122 13.02087 0.003396 -0.062213 0.044084 6.28554 2.33641 2.54176 -0.010590 0.009640 -0.029381 6.36658 3.19261 9.61539 0.065409 -0.089375 0.113331 8.51294 4.36385 6.64820 -0.007089 -0.116756 -0.090970 8.92623 4.18688 13.73169 0.038784 0.037336 0.026583 9.44878 3.23774 4.36018 0.084080 -0.024110 -0.054501 9.16950 3.21020 11.41731 1.200007 -0.302786 -1.858129 6.92645 3.97821 4.56292 -0.076902 0.019220 -0.043989 6.82958 4.25677 12.05560 -0.024832 0.010284 -0.033251 7.34095 0.97883 8.43504 -0.062708 0.020387 0.018577 6.51110 0.93616 15.25852 -0.096657 0.017239 0.045075 4.89956 1.84076 7.92183 0.031792 0.004705 0.020045 3.83965 1.44117 15.53290 0.102037 -0.039717 0.049511 5.34721 4.79373 2.48188 -0.007679 0.012952 -0.057552 5.67529 5.67096 10.26805 -0.175172 0.071975 -0.380828 7.99725 6.80777 5.89551 -0.033776 0.060524 -0.052761 8.05580 7.00616 13.73528 0.031048 -0.051484 0.061448 6.32564 7.19929 2.52386 0.005354 -0.001315 -0.031151 6.26555 8.12359 9.63228 -0.005601 0.083137 -0.128153 8.61515 9.23336 6.60173 0.011604 -0.057408 -0.040090 8.63035 9.53304 13.90140 -0.019295 0.096943 0.042183 9.54610 8.16156 4.28925 0.088424 -0.020578 -0.041818 9.07397 8.10290 11.39116 -0.735249 0.244967 1.712311 7.02883 8.89158 4.49465 -0.089015 0.049273 -0.061684 6.70815 8.85031 12.16675 -0.037995 0.018808 -0.031745 7.51065 6.08997 8.43386 0.006744 -0.017819 -0.067772 6.53807 5.57791 15.46399 -0.862352 0.117759 1.100851 5.01577 6.66898 7.83504 -0.032272 0.014491 -0.107445 3.85269 6.08691 15.91431 2.476936 -5.228757 -6.564190 5.50457 3.27765 16.37509 -0.546253 1.162160 0.209142 5.30131 2.68108 13.73730 -0.085743 -0.023286 0.007883 8.09627 7.61691 16.38047 0.093453 -0.012494 0.050805 1.18072 3.55805 15.75047 -0.036226 0.047523 -0.031480 1.57134 6.32729 14.59046 0.097124 -0.086639 0.129082 7.19229 4.34554 17.82862 -0.678344 0.545226 -0.327394 4.94804 5.71416 18.03322 -0.250585 -0.255194 -2.486317 0.95210 1.12076 2.52247 0.001583 -0.018128 -0.003183 1.89314 2.93082 1.70904 0.006315 -0.016299 0.012445 0.88183 5.99330 2.57623 0.007137 0.002387 0.003400 1.99364 7.70856 1.66965 -0.001348 -0.009896 0.028886 5.71907 0.84666 2.54068 0.004802 -0.013289 -0.018028 6.66177 2.60193 1.68657 0.004628 -0.012002 0.014923 5.72170 5.71592 2.54705 0.014324 0.013454 0.003278 6.71525 7.45201 1.67072 0.009434 -0.015341 0.023803 5.98424 2.25712 13.17476 0.036987 -0.034222 -0.065296 0.79408 0.16890 14.49203 -0.003142 0.010160 0.003552 7.49753 8.37566 16.28934 -0.020533 0.049723 -0.017976 1.42813 2.61042 15.77265 0.015177 -0.040738 -0.006514 1.07508 6.00366 15.36931 -0.082286 0.060481 -0.045768 7.94277 4.94806 17.98185 -0.276762 0.063089 -0.106992 5.22961 5.55907 18.91994 0.757290 -0.427951 1.375965 3.61680 6.61213 16.56392 -2.191640 4.465988 5.442152 ----------------------------------------------------------------------------------- total drift: 0.004887 0.003308 0.065369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.6456695410 eV energy without entropy= -845.6576421358 energy(sigma->0) = -845.64966041 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.988 0.504 2.123 4 0.627 0.982 0.503 2.113 5 0.623 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.604 0.919 0.465 1.987 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.960 0.479 2.060 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.627 0.994 0.523 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.475 2.045 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.637 1.036 0.561 2.234 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.617 0.929 0.454 1.999 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.895 0.436 1.931 29 0.621 0.948 0.467 2.037 30 0.624 0.967 0.489 2.079 31 0.596 0.836 0.373 1.806 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.234 2.987 0.006 4.227 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.239 2.978 0.006 4.224 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.950 0.006 4.198 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.999 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.953 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.967 0.004 4.199 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.240 2.938 0.006 4.184 93 1.231 3.007 0.005 4.242 94 1.234 3.042 0.011 4.287 95 1.227 2.971 0.004 4.203 96 1.247 2.979 0.011 4.237 97 1.243 2.956 0.011 4.209 98 1.246 2.955 0.011 4.213 99 1.246 2.957 0.011 4.213 100 1.246 2.925 0.010 4.181 101 1.247 2.946 0.011 4.204 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.153 0.006 0.000 0.160 116 0.163 0.007 0.001 0.170 117 0.188 0.010 0.001 0.199 -------------------------------------------------- tot 108.14 239.11 15.97 363.23 total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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): 1045.832 User time (sec): 856.458 System time (sec): 189.374 Elapsed time (sec): 1045.813 Maximum memory used (kb): 940072. Average memory used (kb): N/A Minor page faults: 299672 Major page faults: 0 Voluntary context switches: 21741