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 19:26:31 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 94 1.63 99 1.63 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 0.482 0.717- 100 1.53 95 1.59 92 1.62 101 2.08 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 0.700 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 1.62 24 1.63 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.613 0.675- 117 1.24 10 1.63 95 0.569 0.334 0.700- 31 1.59 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 0.506 0.591 0.775- 116 0.86 31 2.08 102 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 0.617 0.655- 99 0.98 115 0.816 0.499 0.766- 100 0.91 116 0.541 0.566 0.807- 101 0.86 117 0.366 0.697 0.712- 94 1.24 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 0.304179370 0.089301690 0.609357270 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.340977260 0.349831600 0.537014240 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319300780 0.596777270 0.614470140 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340184790 0.840923830 0.538695480 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812727540 0.121752160 0.616546630 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832604600 0.353610940 0.536151720 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816191930 0.657091800 0.652599480 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835522020 0.856271740 0.545097110 0.964343760 0.388396120 0.650664600 0.545192140 0.215786840 0.652736840 0.624204210 0.482265450 0.716856600 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306674030 0.188290600 0.552829390 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354191750 0.440861340 0.595431370 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192290980 0.405951910 0.514483680 0.261885800 0.073200270 0.356510000 0.151067130 0.074940530 0.636915690 0.008559350 0.147641230 0.336342060 0.896106330 0.230985490 0.657583540 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374734920 0.687928010 0.560526530 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372309720 0.943101840 0.592061470 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181516640 0.867471520 0.519813230 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.933103100 0.545137220 0.677016320 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781445120 0.200276920 0.555803890 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915374890 0.429952640 0.586340610 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700493160 0.436904730 0.514726410 0.753356380 0.100451130 0.360046030 0.668084610 0.095898900 0.651341800 0.502812360 0.188906410 0.338139770 0.394833380 0.148208070 0.663193940 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825555160 0.719079000 0.586651320 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885583740 0.978347210 0.593388110 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688045510 0.908495440 0.519467170 0.770772090 0.624976230 0.359995680 0.675095550 0.569833420 0.661772490 0.514737690 0.684396840 0.334435130 0.401142910 0.612551200 0.674954740 0.568829100 0.333800890 0.699831880 0.544373770 0.275872540 0.587161880 0.830959180 0.781764960 0.699171720 0.120916990 0.365067560 0.672111620 0.161470270 0.649944630 0.622597290 0.742031440 0.446957760 0.757160730 0.505668520 0.591334720 0.775277210 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 0.613882280 0.232425330 0.562802680 0.081382490 0.017852060 0.618488830 0.769738860 0.859957940 0.695334030 0.146104870 0.267675520 0.672975780 0.108862390 0.616502050 0.655223010 0.816481250 0.498781570 0.766286660 0.541061650 0.565939270 0.807208520 0.366479630 0.696937480 0.711794950 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 0.30417937 0.08930169 0.60935727 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34097726 0.34983160 0.53701424 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31930078 0.59677727 0.61447014 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34018479 0.84092383 0.53869548 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81272754 0.12175216 0.61654663 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83260460 0.35361094 0.53615172 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81619193 0.65709180 0.65259948 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83552202 0.85627174 0.54509711 0.96434376 0.38839612 0.65066460 0.54519214 0.21578684 0.65273684 0.62420421 0.48226545 0.71685660 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30667403 0.18829060 0.55282939 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35419175 0.44086134 0.59543137 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19229098 0.40595191 0.51448368 0.26188580 0.07320027 0.35651000 0.15106713 0.07494053 0.63691569 0.00855935 0.14764123 0.33634206 0.89610633 0.23098549 0.65758354 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37473492 0.68792801 0.56052653 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37230972 0.94310184 0.59206147 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18151664 0.86747152 0.51981323 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93310310 0.54513722 0.67701632 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78144512 0.20027692 0.55580389 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91537489 0.42995264 0.58634061 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70049316 0.43690473 0.51472641 0.75335638 0.10045113 0.36004603 0.66808461 0.09589890 0.65134180 0.50281236 0.18890641 0.33813977 0.39483338 0.14820807 0.66319394 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82555516 0.71907900 0.58665132 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88558374 0.97834721 0.59338811 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68804551 0.90849544 0.51946717 0.77077209 0.62497623 0.35999568 0.67509555 0.56983342 0.66177249 0.51473769 0.68439684 0.33443513 0.40114291 0.61255120 0.67495474 0.56882910 0.33380089 0.69983188 0.54437377 0.27587254 0.58716188 0.83095918 0.78176496 0.69917172 0.12091699 0.36506756 0.67211162 0.16147027 0.64994463 0.62259729 0.74203144 0.44695776 0.75716073 0.50566852 0.59133472 0.77527721 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 0.61388228 0.23242533 0.56280268 0.08138249 0.01785206 0.61848883 0.76973886 0.85995794 0.69533403 0.14610487 0.26767552 0.67297578 0.10886239 0.61650205 0.65522301 0.81648125 0.49878157 0.76628666 0.54106165 0.56593927 0.80720852 0.36647963 0.69693748 0.71179495 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96402112 0.87018424 14.27582713 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32259153 3.40887106 12.58099777 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.11136898 5.81518869 14.39560981 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31486945 8.19423090 12.62038532 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91947722 1.18639201 14.44425715 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11316566 3.44569815 12.56079093 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95323535 6.40291277 15.28889179 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14159393 8.34378584 12.77036066 9.39687419 3.78465608 15.24356204 5.31252667 2.10269602 15.29210981 6.08244557 4.69934887 16.79428703 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98832988 1.83476386 12.95151004 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45135775 4.29589397 13.94957560 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87374484 3.95572532 12.05315902 2.55189904 0.71328685 8.35220220 1.47204646 0.73024451 14.92145697 0.08340505 1.43866339 7.87971415 8.73194683 2.25079653 15.40565675 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65153698 6.70339067 13.13183618 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.62790505 9.18988612 13.87062666 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76875623 8.45292008 12.17801801 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.09245520 5.31199152 15.86092170 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61465131 1.95156240 13.02119568 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.91970585 4.18959611 13.73660018 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82582951 4.25733950 12.05884562 7.34094564 0.97882796 8.43504318 6.51003023 0.93446957 15.25942726 4.89956454 1.84076451 7.92183033 3.84738280 1.44418686 15.53709540 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04447366 7.00693588 13.74387940 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62941135 9.53332829 13.90170676 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70453562 8.85267029 12.16991063 7.51064989 6.08996838 8.43386359 6.57834707 5.55263919 15.50379413 5.01576877 6.66898182 7.83503921 3.90886488 5.96889491 15.81262366 5.54285278 3.25266269 16.39543734 5.30455221 2.68819031 13.75584063 8.09713216 7.61776794 16.37997132 1.17825384 3.55733513 15.74601596 1.57341798 6.33326846 14.58601008 7.23059180 4.35529944 17.73851929 4.92739587 5.76215474 18.16294639 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 5.98186538 2.26482679 13.18516109 0.79301702 0.17395619 14.48975839 7.50058177 8.37970535 16.29006315 1.42369261 2.60831592 15.76626122 1.06078996 6.00739326 15.35035501 7.95605457 4.86028723 17.95231866 5.27227786 5.51469335 18.91102290 3.57109479 6.79118183 16.67570431 -------------------------------------------------------------------------------------------------------- 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) : 0.4236290E+04 (-0.2386458E+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 = 46139.51994510 -Hartree energ DENC = -76242.97157348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67463831 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01966369 eigenvalues EBANDS = -1933.01211402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.29047602 eV energy without entropy = 4236.27081233 energy(sigma->0) = 4236.28392145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4659620E+04 (-0.4559867E+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 = 46139.51994510 -Hartree energ DENC = -76242.97157348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67463831 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01089631 eigenvalues EBANDS = -6592.62306749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.32924483 eV energy without entropy = -423.34014114 energy(sigma->0) = -423.33287694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5172014E+03 (-0.5148760E+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 = 46139.51994510 -Hartree energ DENC = -76242.97157348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67463831 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01405396 eigenvalues EBANDS = -7109.82757748 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.53059718 eV energy without entropy = -940.54465114 energy(sigma->0) = -940.53528183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1243829E+02 (-0.1239188E+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 = 46139.51994510 -Hartree energ DENC = -76242.97157348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67463831 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01402963 eigenvalues EBANDS = -7122.26584270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.96888672 eV energy without entropy = -952.98291635 energy(sigma->0) = -952.97356326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4097570E+00 (-0.4092129E+00) number of electron 560.0000412 magnetization augmentation part 51.9203749 magnetization Broyden mixing: rms(total) = 0.81499E+01 rms(broyden)= 0.81444E+01 rms(prec ) = 0.84635E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -76242.97157348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.67463831 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01396846 eigenvalues EBANDS = -7122.67553857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.37864376 eV energy without entropy = -953.39261222 energy(sigma->0) = -953.38329991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1088934E+03 (-0.4730389E+02) number of electron 560.0000346 magnetization augmentation part 42.2221252 magnetization Broyden mixing: rms(total) = 0.37822E+01 rms(broyden)= 0.37799E+01 rms(prec ) = 0.38153E+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 = 46139.51994510 -Hartree energ DENC = -77560.14061335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.76351777 PAW double counting = 45951.86226630 -45555.30576294 entropy T*S EENTRO = 0.01159610 eigenvalues EBANDS = -5756.91340283 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.48528286 eV energy without entropy = -844.49687895 energy(sigma->0) = -844.48914822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5334657E+00 (-0.1457749E+01) number of electron 560.0000344 magnetization augmentation part 41.5623608 magnetization Broyden mixing: rms(total) = 0.14667E+01 rms(broyden)= 0.14664E+01 rms(prec ) = 0.14952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 1.2746 1.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -77772.30357241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.69064473 PAW double counting = 65636.52467942 -65239.61557341 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5555.49670742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.95181714 eV energy without entropy = -843.96341299 energy(sigma->0) = -843.95568242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3659811E+00 (-0.9679297E-01) number of electron 560.0000346 magnetization augmentation part 41.7619431 magnetization Broyden mixing: rms(total) = 0.60112E+00 rms(broyden)= 0.60110E+00 rms(prec ) = 0.61901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5605 1.0862 1.0862 2.5092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -77876.70938978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.69690855 PAW double counting = 75697.12056022 -75300.29433410 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5454.64829282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.58583599 eV energy without entropy = -843.59743184 energy(sigma->0) = -843.58970127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.6863673E-01 (-0.4408450E-01) number of electron 560.0000346 magnetization augmentation part 41.6909627 magnetization Broyden mixing: rms(total) = 0.90485E-01 rms(broyden)= 0.90432E-01 rms(prec ) = 0.10273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 2.5157 1.3187 1.0250 1.0250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78009.37877367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.58261878 PAW double counting = 83641.04457451 -83244.77091035 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5327.24342046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51719926 eV energy without entropy = -843.52879511 energy(sigma->0) = -843.52106454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3470506E-02 (-0.6409434E-02) number of electron 560.0000346 magnetization augmentation part 41.6566809 magnetization Broyden mixing: rms(total) = 0.59298E-01 rms(broyden)= 0.59271E-01 rms(prec ) = 0.70190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.5509 1.6475 1.0190 1.0190 0.7499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78033.23520019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05504055 PAW double counting = 83187.37996297 -82791.06863169 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5303.89361234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51372875 eV energy without entropy = -843.52532461 energy(sigma->0) = -843.51759404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.6346470E-02 (-0.9171055E-03) number of electron 560.0000346 magnetization augmentation part 41.6641778 magnetization Broyden mixing: rms(total) = 0.30887E-01 rms(broyden)= 0.30881E-01 rms(prec ) = 0.42788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 2.5234 2.2351 1.0241 1.0241 0.9737 0.9737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78050.03611889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23714729 PAW double counting = 82942.55933580 -82546.15759647 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5287.35886196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.50738228 eV energy without entropy = -843.51897814 energy(sigma->0) = -843.51124757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.5081757E-02 (-0.5217290E-03) number of electron 560.0000346 magnetization augmentation part 41.6633321 magnetization Broyden mixing: rms(total) = 0.12358E-01 rms(broyden)= 0.12349E-01 rms(prec ) = 0.24481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 3.0267 2.5138 1.1665 1.1665 0.9278 0.9466 0.9466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78069.54179304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38949557 PAW double counting = 82653.59114887 -82257.12410866 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5268.06575522 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.50230052 eV energy without entropy = -843.51389638 energy(sigma->0) = -843.50616581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.2713962E-03 (-0.5409908E-03) number of electron 560.0000346 magnetization augmentation part 41.6681094 magnetization Broyden mixing: rms(total) = 0.13580E-01 rms(broyden)= 0.13572E-01 rms(prec ) = 0.18713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 3.0532 2.5547 1.5209 1.1015 1.1015 1.0200 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78089.96576014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49786086 PAW double counting = 82533.98780285 -82137.46404420 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5247.80660045 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.50202913 eV energy without entropy = -843.51362498 energy(sigma->0) = -843.50589441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4299572E-02 (-0.3791950E-03) number of electron 560.0000346 magnetization augmentation part 41.6661199 magnetization Broyden mixing: rms(total) = 0.79671E-02 rms(broyden)= 0.79548E-02 rms(prec ) = 0.11359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 3.2349 2.5576 1.7900 1.0765 1.0765 0.9554 0.9554 1.0495 0.8339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78101.41730579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52864080 PAW double counting = 82619.52522174 -82223.01636050 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5236.37523690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.50632870 eV energy without entropy = -843.51792455 energy(sigma->0) = -843.51019398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3066439E-02 (-0.5985730E-04) number of electron 560.0000346 magnetization augmentation part 41.6646857 magnetization Broyden mixing: rms(total) = 0.44900E-02 rms(broyden)= 0.44875E-02 rms(prec ) = 0.69178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7194 4.8403 2.7474 2.4484 1.1123 1.1123 1.0797 1.0797 0.9020 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78108.33810202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55514701 PAW double counting = 82652.57992611 -82256.07323726 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5229.48184093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.50939514 eV energy without entropy = -843.52099099 energy(sigma->0) = -843.51326042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.3416431E-02 (-0.6071978E-04) number of electron 560.0000346 magnetization augmentation part 41.6640765 magnetization Broyden mixing: rms(total) = 0.31186E-02 rms(broyden)= 0.31157E-02 rms(prec ) = 0.39759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7687 5.8148 2.8104 2.4912 1.1129 1.1129 1.2271 0.9897 0.9897 1.1233 0.9223 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78115.77436640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57029055 PAW double counting = 82687.43639558 -82290.93163503 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5222.06220821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51281157 eV energy without entropy = -843.52440742 energy(sigma->0) = -843.51667686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1343963E-02 (-0.2004421E-04) number of electron 560.0000346 magnetization augmentation part 41.6637722 magnetization Broyden mixing: rms(total) = 0.25543E-02 rms(broyden)= 0.25531E-02 rms(prec ) = 0.30426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7140 6.0220 2.8247 2.4690 1.6235 1.1439 1.1439 0.9887 0.9887 1.0071 1.0071 0.8280 0.5212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78117.32565004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57066752 PAW double counting = 82683.63503938 -82287.13099624 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5220.51192811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51415553 eV energy without entropy = -843.52575139 energy(sigma->0) = -843.51802082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2805 total energy-change (2. order) :-0.8924780E-03 (-0.4609303E-05) number of electron 560.0000346 magnetization augmentation part 41.6640346 magnetization Broyden mixing: rms(total) = 0.14284E-02 rms(broyden)= 0.14278E-02 rms(prec ) = 0.17957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8345 6.8324 3.0776 2.5847 2.3340 1.0089 1.0089 1.1585 1.0695 1.0695 0.9666 0.9666 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78117.76796394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56543541 PAW double counting = 82670.32048635 -82273.81490305 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5220.06681474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51504801 eV energy without entropy = -843.52664386 energy(sigma->0) = -843.51891330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.6731315E-03 (-0.3482928E-05) number of electron 560.0000346 magnetization augmentation part 41.6643645 magnetization Broyden mixing: rms(total) = 0.60546E-03 rms(broyden)= 0.60476E-03 rms(prec ) = 0.78534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8968 7.6910 3.6718 2.6574 2.4604 1.0816 1.0816 1.3292 1.0022 1.0022 1.0254 0.9005 0.9005 0.8757 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78118.26393909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56155693 PAW double counting = 82667.17448368 -82270.66779270 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5219.56874190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51572114 eV energy without entropy = -843.52731700 energy(sigma->0) = -843.51958643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2292 total energy-change (2. order) :-0.1658626E-03 (-0.2317927E-05) number of electron 560.0000346 magnetization augmentation part 41.6644538 magnetization Broyden mixing: rms(total) = 0.58632E-03 rms(broyden)= 0.58575E-03 rms(prec ) = 0.65136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8439 7.7881 3.7654 2.7116 2.4520 1.3429 1.1597 1.1597 0.9741 0.9741 1.0268 1.0268 0.9120 0.9120 0.7265 0.7265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78118.40102895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56160670 PAW double counting = 82666.57084813 -82270.06398074 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5219.43204410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51588701 eV energy without entropy = -843.52748286 energy(sigma->0) = -843.51975229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3530399E-04 (-0.6318206E-06) number of electron 560.0000346 magnetization augmentation part 41.6643486 magnetization Broyden mixing: rms(total) = 0.60302E-03 rms(broyden)= 0.60296E-03 rms(prec ) = 0.64513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8629 7.9113 3.8583 2.8077 2.4436 1.8195 1.0237 1.0237 1.1861 1.1861 0.9699 0.9699 1.0662 0.9945 0.8540 0.8540 0.8378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78118.40096115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56329536 PAW double counting = 82667.20075707 -82270.69373244 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5219.43399310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51592231 eV energy without entropy = -843.52751816 energy(sigma->0) = -843.51978759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2769967E-04 (-0.2361232E-06) number of electron 560.0000346 magnetization augmentation part 41.6643598 magnetization Broyden mixing: rms(total) = 0.32687E-03 rms(broyden)= 0.32683E-03 rms(prec ) = 0.35487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9082 8.0213 4.6071 2.9280 2.4809 2.3392 1.0543 1.0543 1.0821 1.0821 1.1975 1.0529 1.0529 1.0311 0.9042 0.9042 0.8232 0.8232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78118.38553102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56344763 PAW double counting = 82668.00237331 -82271.49497591 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5219.44997597 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51595001 eV energy without entropy = -843.52754586 energy(sigma->0) = -843.51981529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1152263E-04 (-0.2540638E-06) number of electron 560.0000346 magnetization augmentation part 41.6643004 magnetization Broyden mixing: rms(total) = 0.16051E-03 rms(broyden)= 0.16028E-03 rms(prec ) = 0.17669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8423 7.9508 4.6763 2.9404 2.5190 2.3477 1.3228 1.0199 1.0199 1.0848 1.0848 1.0649 1.0649 0.9348 0.9348 0.9728 0.7826 0.7826 0.6582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78118.38421370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56425655 PAW double counting = 82668.53830186 -82272.03098991 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5219.45202828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51596153 eV energy without entropy = -843.52755739 energy(sigma->0) = -843.51982682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1154462E-05 (-0.5755093E-07) number of electron 560.0000346 magnetization augmentation part 41.6643004 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46139.51994510 -Hartree energ DENC = -78118.39267354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56444762 PAW double counting = 82668.39890702 -82271.89169602 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5219.44365972 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.51596269 eV energy without entropy = -843.52755854 energy(sigma->0) = -843.51982797 -------------------------------------------------------------------------------------------------------- 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 -90.2145 2 -90.2533 3 -90.1036 4 -89.9993 5 -89.9765 6 -90.2223 7 -90.2279 8 -90.1221 9 -90.2039 10 -89.4578 11 -89.9754 12 -90.2882 13 -90.2105 14 -90.0195 15 -90.3543 16 -90.2327 17 -91.0148 18 -90.0125 19 -90.2644 20 -90.1926 21 -90.2965 22 -90.1530 23 -90.1357 24 -90.5734 25 -89.9934 26 -90.4261 27 -90.1888 28 -91.0986 29 -90.6900 30 -90.4937 31 -90.4253 32 -75.5089 33 -76.1825 34 -76.1287 35 -75.9106 36 -76.5236 37 -76.0178 38 -76.1250 39 -75.5864 40 -76.0847 41 -76.1449 42 -76.0923 43 -75.6533 44 -76.1230 45 -76.2069 46 -76.1286 47 -76.5846 48 -75.5362 49 -75.9256 50 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0.357756 1.05408 8.74028 3.43899 0.004068 0.004776 0.044455 0.80825 8.54511 10.86511 0.289987 -0.108296 0.020631 3.45220 8.50379 5.35799 -0.013480 -0.030662 -0.011504 3.31487 8.19423 12.62039 0.029648 -0.089609 0.179427 6.03615 1.69686 9.06506 0.027444 -0.053528 -0.121764 8.42030 0.97298 7.22532 0.069446 -0.019660 -0.020629 7.91948 1.18639 14.44426 -0.009849 -0.054996 -0.036052 5.76205 3.60490 3.48479 0.045295 -0.010770 0.076589 5.79472 4.14746 10.80471 -0.270459 0.831075 -0.193163 8.20043 3.39586 5.38124 0.028587 0.036003 -0.007693 8.11317 3.44570 12.56079 0.047775 0.019127 -0.002630 6.10805 6.62384 9.02796 -0.067703 -0.063943 0.185792 8.48264 5.90085 7.15209 0.044240 0.029859 0.091163 7.95324 6.40291 15.28889 0.273692 0.314828 -0.069869 5.83325 8.48218 3.46283 0.040380 0.000970 0.080344 5.69748 9.02149 10.85720 0.310322 -0.658681 0.658370 8.29882 8.29484 5.30974 0.006385 0.008166 -0.021275 8.14159 8.34379 12.77036 0.027350 -0.005032 0.020505 9.39687 3.78466 15.24356 0.227833 0.063668 -0.165104 5.31253 2.10270 15.29211 -0.227839 -0.227875 -0.154610 6.08245 4.69935 16.79429 -4.895618 3.445647 0.694016 0.64439 0.17696 2.42622 -0.012822 -0.005631 -0.010267 0.74100 0.30869 10.27768 -0.130004 0.035174 -0.129311 2.88448 2.37469 6.29324 -0.001058 0.028610 -0.002451 2.98833 1.83476 12.95151 0.018750 -0.036093 -0.012085 1.45151 2.64674 2.52576 0.004423 0.029999 -0.018303 1.46876 2.72366 9.72716 -0.021970 -0.152437 -0.120924 4.02164 4.79926 6.28100 0.019624 -0.093157 -0.041034 3.45136 4.29589 13.94958 0.045811 -0.090040 -0.087362 4.47974 3.03892 4.31776 0.039600 -0.020113 -0.028547 4.31661 3.68215 11.26569 -0.447392 -0.671964 1.297823 2.11706 4.27240 4.55941 -0.051488 0.020252 -0.019270 1.87374 3.95573 12.05316 -0.022308 0.016787 -0.076797 2.55190 0.71329 8.35220 0.043899 -0.002937 -0.053359 1.47205 0.73024 14.92146 -0.039424 0.002113 0.019079 0.08341 1.43866 7.87971 -0.045640 0.022511 -0.068747 8.73195 2.25080 15.40566 -0.048536 0.080591 0.101738 0.44175 5.09899 2.57529 -0.010662 -0.002570 -0.003020 0.63773 5.16482 10.10864 -0.220877 0.134642 -0.406675 2.95125 7.26048 6.28911 -0.016405 0.066361 -0.044001 3.65154 6.70339 13.13184 0.026658 0.074104 -0.182817 1.56248 7.45987 2.50371 0.002251 -0.013028 -0.012489 1.35048 7.61258 9.66019 -0.030816 0.091679 0.004215 4.05657 9.69745 6.29069 0.021078 -0.046969 -0.016140 3.62791 9.18989 13.87063 -0.001420 0.029851 -0.029969 4.59099 7.91576 4.35308 0.034566 0.002594 -0.010108 4.23281 8.50859 11.33557 0.439109 0.268286 -0.520985 2.22236 9.13945 4.50719 -0.038160 0.021981 -0.013122 1.76876 8.45292 12.17802 -0.083126 0.025356 -0.077889 2.64685 5.65476 8.40204 0.062571 0.023174 -0.097085 0.22681 6.28753 7.66557 -0.025408 0.055938 -0.097271 9.09246 5.31199 15.86092 0.019137 -0.138803 0.182158 5.38392 9.65427 2.45359 0.011516 -0.012987 -0.018899 5.55520 0.81078 10.34841 0.098432 -0.030739 0.191850 7.91224 1.92803 6.01403 -0.026478 0.041227 0.002477 7.61465 1.95156 13.02120 0.019460 -0.015842 0.008760 6.28554 2.33641 2.54176 -0.009953 0.012788 -0.017925 6.36658 3.19261 9.61539 0.074335 -0.070472 0.144811 8.51294 4.36385 6.64820 -0.005884 -0.107802 -0.072237 8.91971 4.18960 13.73660 -0.057109 -0.041720 -0.065429 9.44878 3.23774 4.36018 0.074753 -0.026616 -0.036641 9.16950 3.21020 11.41731 1.102898 -0.293574 -1.776069 6.92645 3.97821 4.56292 -0.066498 0.017416 -0.024240 6.82583 4.25734 12.05885 -0.012746 0.016428 -0.025506 7.34095 0.97883 8.43504 -0.071516 0.024188 0.037634 6.51003 0.93447 15.25943 0.021926 0.032967 0.043075 4.89956 1.84076 7.92183 0.043967 0.008818 0.040056 3.84738 1.44419 15.53710 0.056579 0.024090 0.047518 5.34721 4.79373 2.48188 -0.005405 0.005314 -0.040015 5.67529 5.67096 10.26805 -0.165805 0.058043 -0.360727 7.99725 6.80777 5.89551 -0.032582 0.051494 -0.033368 8.04447 7.00694 13.74388 -0.034937 -0.001784 -0.064379 6.32564 7.19929 2.52386 0.005395 0.004992 -0.014923 6.26555 8.12359 9.63228 0.003476 0.093709 -0.099819 8.61515 9.23336 6.60173 0.012241 -0.048500 -0.020852 8.62941 9.53333 13.90171 -0.015056 0.042987 0.005292 9.54610 8.16156 4.28925 0.078374 -0.022404 -0.022898 9.07397 8.10290 11.39116 -0.837662 0.224437 1.791737 7.02883 8.89158 4.49465 -0.078759 0.048967 -0.041691 6.70454 8.85267 12.16991 -0.008088 0.002423 -0.034132 7.51065 6.08997 8.43386 -0.002379 -0.015417 -0.047185 6.57835 5.55264 15.50379 -0.417795 0.209546 -0.477370 5.01577 6.66898 7.83504 -0.020612 0.016595 -0.086774 3.90886 5.96889 15.81262 -1.060984 3.414685 3.716580 5.54285 3.25266 16.39544 -0.699111 -0.715674 -0.357225 5.30455 2.68819 13.75584 0.021125 0.074521 -0.003885 8.09713 7.61777 16.37997 0.018712 -0.024404 -0.011369 1.17825 3.55734 15.74602 -0.058673 -0.008727 0.005683 1.57342 6.33327 14.58601 -0.165264 0.027885 -0.158724 7.23059 4.35530 17.73852 0.841576 -3.006023 2.094752 4.92740 5.76215 18.16295 -1.629721 0.666358 -10.073727 0.95210 1.12076 2.52247 0.002070 -0.017578 -0.005936 1.89314 2.93082 1.70904 0.007839 -0.015722 0.007328 0.88183 5.99330 2.57623 0.008708 0.005166 -0.000980 1.99364 7.70856 1.66965 0.000423 -0.011991 0.021349 5.71907 0.84666 2.54068 0.003812 -0.014099 -0.021126 6.66177 2.60193 1.68657 0.002196 -0.011472 0.011865 5.72170 5.71592 2.54705 0.013687 0.015381 -0.002007 6.71525 7.45201 1.67072 0.006426 -0.016632 0.016383 5.98187 2.26483 13.18516 0.041417 -0.028985 -0.022702 0.79302 0.17396 14.48976 0.026100 0.000633 0.007547 7.50058 8.37971 16.29006 -0.016505 -0.005852 0.024673 1.42369 2.60832 15.76626 0.021910 -0.012124 -0.000043 1.06079 6.00739 15.35036 0.029418 0.017151 0.014120 7.95605 4.86029 17.95232 2.821560 2.072043 0.889262 5.27228 5.51469 18.91102 3.500445 -2.452259 7.546701 3.57109 6.79118 16.67570 1.588769 -3.893714 -3.866689 ----------------------------------------------------------------------------------- total drift: 0.020257 -0.001962 0.047315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -843.5159626867 eV energy without entropy= -843.5275585399 energy(sigma->0) = -843.51982797 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.608 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 0.991 0.505 2.128 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 0.467 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 0.626 0.977 0.497 2.100 31 0.627 0.955 0.482 2.064 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 4.235 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 1.242 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 2.983 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.250 2.860 0.006 4.117 95 1.231 3.015 0.005 4.251 96 1.247 2.981 0.011 4.238 97 1.243 2.955 0.011 4.209 98 1.247 2.954 0.011 4.212 99 1.243 2.965 0.010 4.218 100 1.241 3.062 0.012 4.315 101 1.261 2.903 0.013 4.177 102 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 0.171 0.008 0.001 0.180 116 0.201 0.010 0.001 0.212 117 0.098 0.002 0.000 0.100 -------------------------------------------------- tot 108.19 239.32 16.14 363.65 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): 1021.430 User time (sec): 829.235 System time (sec): 192.196 Elapsed time (sec): 1021.633 Maximum memory used (kb): 944472. Average memory used (kb): N/A Minor page faults: 302036 Major page faults: 0 Voluntary context switches: 21639