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 19:49:48 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 35 1.64 78 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- 39 1.64 43 1.64 35 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 0.319 0.597 0.614- 39 1.62 99 1.63 94 1.64 51 1.64 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 0.340 0.841 0.539- 57 1.61 51 1.61 55 1.63 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- 66 1.64 76 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 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 0.816 0.657 0.653- 92 1.63 97 1.64 82 1.66 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 1.66 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.545 0.216 0.653- 95 1.61 78 1.62 96 1.64 76 1.67 31 0.624 0.483 0.717- 100 1.53 95 1.60 92 1.63 101 2.07 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 0.307 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 0.354 0.441 0.595- 10 1.62 7 1.64 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 0.192 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 0.075 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 0.688 0.561- 14 1.61 10 1.64 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 0.372 0.943 0.592- 3 1.62 14 1.63 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- 14 1.63 12 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 0.933 0.545 0.677- 29 1.68 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 0.781 0.200 0.556- 21 1.64 17 1.64 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 0.915 0.430 0.586- 21 1.61 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 0.395 0.148 0.663- 30 1.62 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 0.826 0.719 0.587- 28 1.66 24 1.66 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 0.675 0.570 0.662- 31 1.63 24 1.63 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.613 0.675- 117 1.23 10 1.64 95 0.569 0.334 0.700- 31 1.60 30 1.61 96 0.544 0.276 0.587- 110 0.98 30 1.64 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.161 0.650 0.623- 114 0.98 10 1.63 100 0.742 0.447 0.757- 115 0.91 31 1.53 101 0.505 0.592 0.775- 116 0.88 31 2.07 102 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 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.109 0.616 0.655- 99 0.98 115 0.817 0.499 0.766- 100 0.91 116 0.541 0.566 0.808- 101 0.88 117 0.367 0.697 0.712- 94 1.23 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 0.304178660 0.089298080 0.609353500 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.340977270 0.349831490 0.537019240 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319291130 0.596791950 0.614488960 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340197540 0.840911370 0.538703770 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812729270 0.121745280 0.616545460 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832619990 0.353611020 0.536151250 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816220350 0.657120440 0.652592670 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835535110 0.856268960 0.545097150 0.964367800 0.388398590 0.650658560 0.545166730 0.215766180 0.652723520 0.623624690 0.482663270 0.716856820 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306662400 0.188283580 0.552827620 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354205060 0.440844550 0.595426330 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192299940 0.405955660 0.514478180 0.261885800 0.073200270 0.356510000 0.151065210 0.074930080 0.636917960 0.008559350 0.147641230 0.336342060 0.896103840 0.230990110 0.657589410 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374744820 0.687935600 0.560524830 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372317790 0.943107860 0.592058750 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181517580 0.867466170 0.519809270 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.933080010 0.545106450 0.677027740 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781453550 0.200275620 0.555804870 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915384330 0.429943210 0.586337010 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700501380 0.436903140 0.514724720 0.753356380 0.100451130 0.360046030 0.668086140 0.095907600 0.651342340 0.502812360 0.188906410 0.338139770 0.394837530 0.148217490 0.663193480 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825575610 0.719075510 0.586646150 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885584430 0.978350240 0.593388780 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688053760 0.908490890 0.519465010 0.770772090 0.624976230 0.359995680 0.675040430 0.569871900 0.661731940 0.514737690 0.684396840 0.334435130 0.401047880 0.612873010 0.675117790 0.568760520 0.333747240 0.699801930 0.544368110 0.275859220 0.587151280 0.830955150 0.781754270 0.699169540 0.120910850 0.365069880 0.672115280 0.161467130 0.649935390 0.622601360 0.741938280 0.446789630 0.757252100 0.505302700 0.591548180 0.774881310 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 0.613888100 0.232409000 0.562793890 0.081386300 0.017842150 0.618491000 0.769731700 0.859949430 0.695333190 0.146113620 0.267679870 0.672981200 0.108896680 0.616493130 0.655238580 0.816612710 0.499053120 0.766333360 0.541286320 0.565805320 0.807527660 0.366585400 0.696547120 0.711692130 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 0.30417866 0.08929808 0.60935350 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34097727 0.34983149 0.53701924 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31929113 0.59679195 0.61448896 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34019754 0.84091137 0.53870377 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81272927 0.12174528 0.61654546 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83261999 0.35361102 0.53615125 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81622035 0.65712044 0.65259267 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83553511 0.85626896 0.54509715 0.96436780 0.38839859 0.65065856 0.54516673 0.21576618 0.65272352 0.62362469 0.48266327 0.71685682 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30666240 0.18828358 0.55282762 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35420506 0.44084455 0.59542633 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19229994 0.40595566 0.51447818 0.26188580 0.07320027 0.35651000 0.15106521 0.07493008 0.63691796 0.00855935 0.14764123 0.33634206 0.89610384 0.23099011 0.65758941 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37474482 0.68793560 0.56052483 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37231779 0.94310786 0.59205875 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18151758 0.86746617 0.51980927 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93308001 0.54510645 0.67702774 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78145355 0.20027562 0.55580487 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91538433 0.42994321 0.58633701 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70050138 0.43690314 0.51472472 0.75335638 0.10045113 0.36004603 0.66808614 0.09590760 0.65134234 0.50281236 0.18890641 0.33813977 0.39483753 0.14821749 0.66319348 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82557561 0.71907551 0.58664615 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88558443 0.97835024 0.59338878 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68805376 0.90849089 0.51946501 0.77077209 0.62497623 0.35999568 0.67504043 0.56987190 0.66173194 0.51473769 0.68439684 0.33443513 0.40104788 0.61287301 0.67511779 0.56876052 0.33374724 0.69980193 0.54436811 0.27585922 0.58715128 0.83095515 0.78175427 0.69916954 0.12091085 0.36506988 0.67211528 0.16146713 0.64993539 0.62260136 0.74193828 0.44678963 0.75725210 0.50530270 0.59154818 0.77488131 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 0.61388810 0.23240900 0.56279389 0.08138630 0.01784215 0.61849100 0.76973170 0.85994943 0.69533319 0.14611362 0.26767987 0.67298120 0.10889668 0.61649313 0.65523858 0.81661271 0.49905312 0.76633336 0.54128632 0.56580532 0.80752766 0.36658540 0.69654712 0.71169213 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96401420 0.87014907 14.27573880 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32259163 3.40886998 12.58111491 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.11127494 5.81533173 14.39605072 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31499369 8.19410948 12.62057954 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91949408 1.18632497 14.44422974 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11331562 3.44569893 12.56077992 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95351228 6.40319185 15.28873224 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14172148 8.34375875 12.77036160 9.39710844 3.78468015 15.24342053 5.31227907 2.10249470 15.29179776 6.07679854 4.70322536 16.79429218 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98821656 1.83469545 12.95146858 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45148745 4.29573037 13.94945752 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87383215 3.95576186 12.05303017 2.55189904 0.71328685 8.35220220 1.47202775 0.73014268 14.92151015 0.08340505 1.43866339 7.87971415 8.73192257 2.25084155 15.40579427 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65163344 6.70346463 13.13179635 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.62798369 9.18994478 13.87056294 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76876539 8.45286795 12.17792524 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.09223020 5.31169168 15.86118924 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61473346 1.95154973 13.02121864 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.91979783 4.18950422 13.73651584 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82590961 4.25732401 12.05880603 7.34094564 0.97882796 8.43504318 6.51004514 0.93455434 15.25943991 4.89956454 1.84076451 7.92183033 3.84742324 1.44427865 15.53708463 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04467293 7.00690187 13.74375828 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62941807 9.53335781 13.90172245 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70461601 8.85262595 12.16986003 7.51064989 6.08996838 8.43386359 6.57780996 5.55301415 15.50284414 5.01576877 6.66898182 7.83503921 3.90793888 5.97203073 15.81644355 5.54218451 3.25213991 16.39473568 5.30449706 2.68806051 13.75559230 8.09709289 7.61766377 16.37992025 1.17819401 3.55735773 15.74610170 1.57338738 6.33317842 14.58610543 7.22968402 4.35366113 17.74065988 4.92383121 5.76423476 18.15367137 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 5.98192209 2.26466767 13.18495516 0.79305415 0.17385962 14.48980923 7.50051200 8.37962243 16.29004347 1.42377787 2.60835831 15.76638820 1.06112410 6.00730634 15.35071978 7.95733556 4.86293330 17.95341273 5.27446711 5.51338810 18.91849961 3.57212544 6.78737803 16.67329548 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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) : 0.4235580E+04 (-0.2386339E+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 = 46138.54449309 -Hartree energ DENC = -76243.80871606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62971311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01983575 eigenvalues EBANDS = -1931.86486836 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.58037394 eV energy without entropy = 4235.56053819 energy(sigma->0) = 4235.57376202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4659055E+04 (-0.4559274E+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 = 46138.54449309 -Hartree energ DENC = -76243.80871606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62971311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01149885 eigenvalues EBANDS = -6590.91146003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.47455463 eV energy without entropy = -423.48605348 energy(sigma->0) = -423.47838758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5171714E+03 (-0.5148451E+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 = 46138.54449309 -Hartree energ DENC = -76243.80871606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62971311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01223022 eigenvalues EBANDS = -7108.08354187 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.64590510 eV energy without entropy = -940.65813533 energy(sigma->0) = -940.64998184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1244344E+02 (-0.1239700E+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 = 46138.54449309 -Hartree energ DENC = -76243.80871606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62971311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01220410 eigenvalues EBANDS = -7120.52696056 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.08934991 eV energy without entropy = -953.10155401 energy(sigma->0) = -953.09341794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4100636E+00 (-0.4095183E+00) number of electron 560.0000423 magnetization augmentation part 51.9098191 magnetization Broyden mixing: rms(total) = 0.81458E+01 rms(broyden)= 0.81403E+01 rms(prec ) = 0.84592E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -76243.80871606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.62971311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01218513 eigenvalues EBANDS = -7120.93700523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.49941355 eV energy without entropy = -953.51159868 energy(sigma->0) = -953.50347526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1087584E+03 (-0.4727315E+02) number of electron 560.0000356 magnetization augmentation part 42.2146171 magnetization Broyden mixing: rms(total) = 0.37813E+01 rms(broyden)= 0.37790E+01 rms(prec ) = 0.38143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1319 1.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -77560.30641445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.67623985 PAW double counting = 45940.78587302 -45544.21027287 entropy T*S EENTRO = 0.01159609 eigenvalues EBANDS = -5755.95965927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.74097356 eV energy without entropy = -844.75256965 energy(sigma->0) = -844.74483892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.5277863E+00 (-0.1455016E+01) number of electron 560.0000353 magnetization augmentation part 41.5550685 magnetization Broyden mixing: rms(total) = 0.14660E+01 rms(broyden)= 0.14658E+01 rms(prec ) = 0.14945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 1.2744 1.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -77772.45900961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.59359076 PAW double counting = 65614.72534553 -65217.78981149 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5554.55656244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.21318730 eV energy without entropy = -844.22478316 energy(sigma->0) = -844.21705258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3645591E+00 (-0.9646708E-01) number of electron 560.0000355 magnetization augmentation part 41.7556870 magnetization Broyden mixing: rms(total) = 0.60096E+00 rms(broyden)= 0.60095E+00 rms(prec ) = 0.61886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 1.0862 1.0862 2.5102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -77876.80801937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.59371681 PAW double counting = 75661.49038906 -75264.63252104 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5453.76545360 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.84862819 eV energy without entropy = -843.86022405 energy(sigma->0) = -843.85249348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.6828003E-01 (-0.4406721E-01) number of electron 560.0000355 magnetization augmentation part 41.6845243 magnetization Broyden mixing: rms(total) = 0.90458E-01 rms(broyden)= 0.90405E-01 rms(prec ) = 0.10270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.5150 1.3270 1.0262 1.0262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78009.78827414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48798441 PAW double counting = 83606.44198958 -83210.13824878 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5326.05705916 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.78034816 eV energy without entropy = -843.79194401 energy(sigma->0) = -843.78421344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3582191E-02 (-0.6374148E-02) number of electron 560.0000355 magnetization augmentation part 41.6499005 magnetization Broyden mixing: rms(total) = 0.58920E-01 rms(broyden)= 0.58894E-01 rms(prec ) = 0.69833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 2.5512 1.6596 1.0205 1.0205 0.7479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78033.79938343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95960403 PAW double counting = 83140.51481891 -82744.17336704 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5302.55169838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77676597 eV energy without entropy = -843.78836182 energy(sigma->0) = -843.78063125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.6387122E-02 (-0.9215883E-03) number of electron 560.0000355 magnetization augmentation part 41.6576196 magnetization Broyden mixing: rms(total) = 0.30680E-01 rms(broyden)= 0.30673E-01 rms(prec ) = 0.42594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4591 2.5247 2.2280 1.0231 1.0231 0.9777 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78050.64411960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.14085321 PAW double counting = 82896.88613143 -82500.45448329 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5285.97202053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77037885 eV energy without entropy = -843.78197470 energy(sigma->0) = -843.77424413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.5045771E-02 (-0.5200775E-03) number of electron 560.0000355 magnetization augmentation part 41.6569316 magnetization Broyden mixing: rms(total) = 0.12360E-01 rms(broyden)= 0.12351E-01 rms(prec ) = 0.24485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5280 3.0278 2.5138 1.1655 1.1655 0.9254 0.9491 0.9491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78069.98662735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29010337 PAW double counting = 82612.90233852 -82216.40663423 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5266.83777333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.76533308 eV energy without entropy = -843.77692893 energy(sigma->0) = -843.76919836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.3050735E-03 (-0.5300279E-03) number of electron 560.0000355 magnetization augmentation part 41.6616560 magnetization Broyden mixing: rms(total) = 0.13606E-01 rms(broyden)= 0.13599E-01 rms(prec ) = 0.18745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 3.0541 2.5529 1.5212 1.0987 1.0987 1.0051 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78090.44214683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39889896 PAW double counting = 82491.75504121 -82095.20271693 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5246.54736436 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.76502800 eV energy without entropy = -843.77662386 energy(sigma->0) = -843.76889329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4250076E-02 (-0.3784313E-03) number of electron 560.0000355 magnetization augmentation part 41.6598233 magnetization Broyden mixing: rms(total) = 0.80031E-02 rms(broyden)= 0.79910E-02 rms(prec ) = 0.11416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 3.2311 2.5607 1.7998 1.0803 1.0803 1.0430 0.9406 0.9406 0.8153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78101.82132092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42926535 PAW double counting = 82577.56187800 -82181.02358150 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5235.18877895 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.76927808 eV energy without entropy = -843.78087394 energy(sigma->0) = -843.77314336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3037225E-02 (-0.5824210E-04) number of electron 560.0000355 magnetization augmentation part 41.6583019 magnetization Broyden mixing: rms(total) = 0.46373E-02 rms(broyden)= 0.46350E-02 rms(prec ) = 0.70700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7165 4.8325 2.7473 2.4504 1.1071 1.1071 1.0771 1.0771 0.8983 0.9341 0.9341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78108.70691744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45570387 PAW double counting = 82610.69808125 -82214.16233476 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5228.33010816 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77231530 eV energy without entropy = -843.78391116 energy(sigma->0) = -843.77618059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.3480921E-02 (-0.6391130E-04) number of electron 560.0000355 magnetization augmentation part 41.6576702 magnetization Broyden mixing: rms(total) = 0.31387E-02 rms(broyden)= 0.31356E-02 rms(prec ) = 0.39944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7671 5.8268 2.8122 2.4919 1.1054 1.1054 0.9916 0.9916 1.2140 1.1330 0.9137 0.8524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78116.31302301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47169986 PAW double counting = 82647.09878630 -82250.56495874 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5220.74156058 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77579622 eV energy without entropy = -843.78739208 energy(sigma->0) = -843.77966151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1356292E-02 (-0.2091611E-04) number of electron 560.0000355 magnetization augmentation part 41.6573450 magnetization Broyden mixing: rms(total) = 0.25859E-02 rms(broyden)= 0.25847E-02 rms(prec ) = 0.30705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7117 6.0501 2.8279 2.4728 1.6090 1.1299 1.1299 0.9961 0.9961 1.0011 1.0011 0.8233 0.5037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78117.86789113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47187398 PAW double counting = 82642.93878671 -82246.40574902 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5219.18743300 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77715252 eV energy without entropy = -843.78874837 energy(sigma->0) = -843.78101780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2805 total energy-change (2. order) :-0.8709656E-03 (-0.4621056E-05) number of electron 560.0000355 magnetization augmentation part 41.6575924 magnetization Broyden mixing: rms(total) = 0.14581E-02 rms(broyden)= 0.14576E-02 rms(prec ) = 0.18271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8225 6.7801 3.0178 2.5851 2.3082 1.0007 1.0007 1.1337 1.0856 1.0856 0.9788 0.9788 0.8687 0.8687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78118.30205018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46683150 PAW double counting = 82629.94736354 -82233.41288006 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5218.75054822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77802348 eV energy without entropy = -843.78961934 energy(sigma->0) = -843.78188877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2562 total energy-change (2. order) :-0.6844169E-03 (-0.3432621E-05) number of electron 560.0000355 magnetization augmentation part 41.6579370 magnetization Broyden mixing: rms(total) = 0.62194E-03 rms(broyden)= 0.62124E-03 rms(prec ) = 0.80900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8903 7.6629 3.6686 2.6570 2.4579 1.0735 1.0735 1.3342 0.9942 0.9942 1.0053 0.9229 0.9229 0.8483 0.8483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78118.76857929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46277526 PAW double counting = 82626.00276804 -82229.46706698 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5218.28186486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77870790 eV energy without entropy = -843.79030376 energy(sigma->0) = -843.78257318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2211 total energy-change (2. order) :-0.1788764E-03 (-0.2105836E-05) number of electron 560.0000355 magnetization augmentation part 41.6580428 magnetization Broyden mixing: rms(total) = 0.54020E-03 rms(broyden)= 0.53969E-03 rms(prec ) = 0.61050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8453 7.7792 3.7646 2.7039 2.4519 1.3404 1.1605 1.1605 0.9727 0.9727 1.0228 1.0228 0.9156 0.9156 0.7481 0.7481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78118.92000649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46254945 PAW double counting = 82625.31603180 -82228.78016304 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5218.13055843 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77888677 eV energy without entropy = -843.79048263 energy(sigma->0) = -843.78275206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3808241E-04 (-0.7791494E-06) number of electron 560.0000355 magnetization augmentation part 41.6579119 magnetization Broyden mixing: rms(total) = 0.58180E-03 rms(broyden)= 0.58171E-03 rms(prec ) = 0.62389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8604 7.8903 3.8669 2.8015 2.4473 1.7819 1.0340 1.0340 1.1833 1.1833 0.9742 0.9742 1.0799 0.9867 0.8525 0.8525 0.8245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78118.92292625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46445015 PAW double counting = 82626.09342928 -82229.55747417 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5218.12966381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77892486 eV energy without entropy = -843.79052071 energy(sigma->0) = -843.78279014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2782329E-04 (-0.2567458E-06) number of electron 560.0000355 magnetization augmentation part 41.6579334 magnetization Broyden mixing: rms(total) = 0.32444E-03 rms(broyden)= 0.32441E-03 rms(prec ) = 0.35279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9091 8.0613 4.5943 2.9195 2.4726 2.3355 1.0766 1.0766 1.0622 1.0622 1.2007 1.0469 1.0358 1.0358 0.9180 0.9180 0.8193 0.8193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78118.90414052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46447176 PAW double counting = 82626.83296728 -82230.29656684 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5218.14894430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77895268 eV energy without entropy = -843.79054854 energy(sigma->0) = -843.78281797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1168464E-04 (-0.2450454E-06) number of electron 560.0000355 magnetization augmentation part 41.6578814 magnetization Broyden mixing: rms(total) = 0.15246E-03 rms(broyden)= 0.15226E-03 rms(prec ) = 0.16885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8518 7.9721 4.7090 2.9464 2.5229 2.3413 1.3545 1.0304 1.0304 1.0834 1.0834 1.0599 1.0599 0.9503 0.9503 0.9617 0.7672 0.7672 0.7418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78118.90419319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46532211 PAW double counting = 82627.47510977 -82230.93878245 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5218.14968054 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77896436 eV energy without entropy = -843.79056022 energy(sigma->0) = -843.78282965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1321052E-05 (-0.6175665E-07) number of electron 560.0000355 magnetization augmentation part 41.6578814 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46138.54449309 -Hartree energ DENC = -78118.91190329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46555467 PAW double counting = 82627.29886536 -82230.76265559 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5218.14208678 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.77896569 eV energy without entropy = -843.79056154 energy(sigma->0) = -843.78283097 -------------------------------------------------------------------------------------------------------- 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 -90.2133 2 -90.2525 3 -90.1013 4 -89.9996 5 -89.9751 6 -90.2221 7 -90.2279 8 -90.1209 9 -90.2032 10 -89.4734 11 -89.9757 12 -90.2866 13 -90.2103 14 -90.0197 15 -90.3529 16 -90.2320 17 -91.0087 18 -90.0129 19 -90.2622 20 -90.1924 21 -90.2927 22 -90.1517 23 -90.1350 24 -90.5697 25 -89.9938 26 -90.4243 27 -90.1887 28 -91.0962 29 -90.6841 30 -90.4817 31 -90.4228 32 -75.5094 33 -76.1811 34 -76.1283 35 -75.9090 36 -76.5242 37 -76.0164 38 -76.1246 39 -75.5915 40 -76.0849 41 -76.1427 42 -76.0923 43 -75.6525 44 -76.1220 45 -76.2040 46 -76.1276 47 -76.5752 48 -75.5367 49 -75.9243 50 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0.400482 1.05408 8.74028 3.43899 0.003988 0.004881 0.045358 0.80825 8.54511 10.86511 0.289272 -0.108286 0.019538 3.45220 8.50379 5.35799 -0.013478 -0.030665 -0.010522 3.31499 8.19411 12.62058 0.023888 -0.075398 0.167086 6.03615 1.69686 9.06506 0.027486 -0.053197 -0.120568 8.42030 0.97298 7.22532 0.069408 -0.019571 -0.019601 7.91949 1.18632 14.44423 -0.010428 -0.045312 -0.026875 5.76205 3.60490 3.48479 0.045365 -0.011009 0.077630 5.79472 4.14746 10.80471 -0.268733 0.830227 -0.190816 8.20043 3.39586 5.38124 0.028638 0.035839 -0.006730 8.11332 3.44570 12.56078 0.039598 0.016742 0.000890 6.10805 6.62384 9.02796 -0.067693 -0.063779 0.186800 8.48264 5.90085 7.15209 0.044253 0.029913 0.092107 7.95351 6.40319 15.28873 0.259160 0.290273 -0.060357 5.83325 8.48218 3.46283 0.040381 0.001081 0.081412 5.69748 9.02149 10.85720 0.311681 -0.658614 0.659533 8.29882 8.29484 5.30974 0.006434 0.008058 -0.020287 8.14172 8.34376 12.77036 0.024768 -0.001536 0.020392 9.39711 3.78468 15.24342 0.206902 0.058506 -0.156301 5.31228 2.10249 15.29180 -0.211818 -0.221021 -0.151193 6.07680 4.70323 16.79429 -4.679839 3.328493 0.831767 0.64439 0.17696 2.42622 -0.012796 -0.005633 -0.010593 0.74100 0.30869 10.27768 -0.129958 0.035269 -0.129682 2.88448 2.37469 6.29324 -0.001078 0.028828 -0.002984 2.98822 1.83470 12.95147 0.017935 -0.033079 -0.013450 1.45151 2.64674 2.52576 0.004502 0.029877 -0.018646 1.46876 2.72366 9.72716 -0.021982 -0.152664 -0.121309 4.02164 4.79926 6.28100 0.019585 -0.093428 -0.041551 3.45149 4.29573 13.94946 0.045151 -0.056731 -0.059944 4.47974 3.03892 4.31776 0.039852 -0.020097 -0.029107 4.31661 3.68215 11.26569 -0.448778 -0.671534 1.299289 2.11706 4.27240 4.55941 -0.051704 0.020254 -0.019789 1.87383 3.95576 12.05303 -0.020536 0.017360 -0.073614 2.55190 0.71329 8.35220 0.044082 -0.002977 -0.053844 1.47203 0.73014 14.92151 -0.035582 0.002570 0.018452 0.08341 1.43866 7.87971 -0.045830 0.022438 -0.069234 8.73192 2.25084 15.40579 -0.046245 0.078276 0.095110 0.44175 5.09899 2.57529 -0.010644 -0.002451 -0.003426 0.63773 5.16482 10.10864 -0.220836 0.134846 -0.406987 2.95125 7.26048 6.28911 -0.016416 0.066552 -0.044513 3.65163 6.70346 13.13180 0.026476 0.055002 -0.162294 1.56248 7.45987 2.50371 0.002361 -0.013255 -0.012917 1.35048 7.61258 9.66019 -0.030816 0.091242 0.003524 4.05657 9.69745 6.29069 0.021052 -0.047284 -0.016687 3.62798 9.18994 13.87056 -0.000749 0.026652 -0.029278 4.59099 7.91576 4.35308 0.034834 0.002552 -0.010694 4.23281 8.50859 11.33557 0.437216 0.266629 -0.517941 2.22236 9.13945 4.50719 -0.038373 0.021938 -0.013656 1.76877 8.45287 12.17793 -0.076718 0.023382 -0.073325 2.64685 5.65476 8.40204 0.062744 0.023139 -0.097505 0.22681 6.28753 7.66557 -0.025591 0.055854 -0.097730 9.09223 5.31169 15.86119 0.018865 -0.130381 0.176227 5.38392 9.65427 2.45359 0.011491 -0.012994 -0.019322 5.55520 0.81078 10.34841 0.098320 -0.030800 0.191347 7.91224 1.92803 6.01403 -0.026497 0.041442 0.001934 7.61473 1.95155 13.02122 0.019798 -0.014320 0.005690 6.28554 2.33641 2.54176 -0.009972 0.012689 -0.018277 6.36658 3.19261 9.61539 0.074192 -0.070918 0.143895 8.51294 4.36385 6.64820 -0.005911 -0.108052 -0.072756 8.91980 4.18950 13.73652 -0.053511 -0.038337 -0.064877 9.44878 3.23774 4.36018 0.074997 -0.026569 -0.037150 9.16950 3.21020 11.41731 1.107381 -0.294038 -1.780478 6.92645 3.97821 4.56292 -0.066793 0.017442 -0.024851 6.82591 4.25732 12.05881 -0.012652 0.016218 -0.026594 7.34095 0.97883 8.43504 -0.071206 0.024040 0.037025 6.51005 0.93455 15.25944 0.022726 0.028281 0.039256 4.89956 1.84076 7.92183 0.043614 0.008679 0.039417 3.84742 1.44428 15.53708 0.040125 0.012884 0.040667 5.34721 4.79373 2.48188 -0.005460 0.005501 -0.040576 5.67529 5.67096 10.26805 -0.166015 0.058558 -0.361258 7.99725 6.80777 5.89551 -0.032605 0.051691 -0.033894 8.04467 7.00690 13.74376 -0.032686 -0.000028 -0.066739 6.32564 7.19929 2.52386 0.005397 0.004744 -0.015425 6.26555 8.12359 9.63228 0.003409 0.093309 -0.100592 8.61515 9.23336 6.60173 0.012225 -0.048794 -0.021412 8.62942 9.53336 13.90172 -0.013577 0.038044 0.002959 9.54610 8.16156 4.28925 0.078631 -0.022398 -0.023429 9.07397 8.10290 11.39116 -0.835871 0.224254 1.790085 7.02883 8.89158 4.49465 -0.079039 0.048928 -0.042270 6.70462 8.85263 12.16986 -0.008145 0.001946 -0.034054 7.51065 6.08997 8.43386 -0.002111 -0.015521 -0.047741 6.57781 5.55301 15.50284 -0.412401 0.217036 -0.469742 5.01577 6.66898 7.83504 -0.020921 0.016493 -0.087340 3.90794 5.97203 15.81644 -1.090642 3.361737 3.587476 5.54218 3.25214 16.39474 -0.678824 -0.631843 -0.327264 5.30450 2.68806 13.75559 0.021096 0.071808 -0.012543 8.09709 7.61766 16.37992 0.018780 -0.017135 -0.006939 1.17819 3.55736 15.74610 -0.048806 -0.009907 0.006244 1.57339 6.33318 14.58611 -0.164120 0.026348 -0.156630 7.22968 4.35366 17.74066 0.844733 -2.802010 1.997501 4.92383 5.76423 18.15367 -0.859285 0.108283 -8.443869 0.95210 1.12076 2.52247 0.002059 -0.017633 -0.005897 1.89314 2.93082 1.70904 0.007798 -0.015779 0.007422 0.88183 5.99330 2.57623 0.008673 0.005073 -0.000889 1.99364 7.70856 1.66965 0.000375 -0.011952 0.021508 5.71907 0.84666 2.54068 0.003838 -0.014123 -0.021072 6.66177 2.60193 1.68657 0.002276 -0.011538 0.011925 5.72170 5.71592 2.54705 0.013709 0.015308 -0.001869 6.71525 7.45201 1.67072 0.006521 -0.016600 0.016571 5.98192 2.26467 13.18496 0.039025 -0.027419 -0.021230 0.79305 0.17386 14.48981 0.024231 0.000142 0.006822 7.50051 8.37962 16.29004 -0.015066 -0.006185 0.024487 1.42378 2.60836 15.76639 0.021331 -0.011236 -0.000119 1.06112 6.00731 15.35072 0.025968 0.017097 0.014705 7.95734 4.86293 17.95341 2.583844 1.928776 0.805689 5.27447 5.51339 18.91850 2.750946 -1.909072 5.942630 3.57213 6.78738 16.67330 1.574154 -3.858289 -3.840947 ----------------------------------------------------------------------------------- total drift: 0.019520 0.001939 0.050517 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -843.7789656859 eV energy without entropy= -843.7905615437 energy(sigma->0) = -843.78283097 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.985 0.502 2.116 4 0.627 0.982 0.503 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.989 0.503 2.124 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 0.998 0.527 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.047 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 1.034 0.559 2.229 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.942 0.466 2.027 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 0.599 0.892 0.433 1.924 29 0.623 0.950 0.468 2.041 30 0.627 0.978 0.497 2.101 31 0.626 0.950 0.477 2.053 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 1.235 2.980 0.006 4.221 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 1.237 2.996 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 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 2.991 0.006 4.236 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 2.986 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.242 2.953 0.006 4.201 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 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 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 2.952 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.007 4.222 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 4.200 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.237 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.240 2.982 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.250 2.862 0.006 4.118 95 1.231 3.014 0.005 4.250 96 1.247 2.981 0.011 4.238 97 1.243 2.956 0.011 4.209 98 1.247 2.954 0.011 4.213 99 1.243 2.965 0.010 4.218 100 1.241 3.055 0.012 4.308 101 1.261 2.890 0.013 4.163 102 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 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.170 0.008 0.001 0.178 116 0.193 0.009 0.001 0.203 117 0.099 0.002 0.000 0.101 -------------------------------------------------- tot 108.18 239.30 16.13 363.60 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1089.114 User time (sec): 899.766 System time (sec): 189.348 Elapsed time (sec): 1089.463 Maximum memory used (kb): 942072. Average memory used (kb): N/A Minor page faults: 313139 Major page faults: 0 Voluntary context switches: 22550