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 21:52:42 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- 43 1.64 39 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 0.320 0.597 0.616- 39 1.63 99 1.63 51 1.65 94 1.69 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- 51 1.61 57 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 0.817 0.658 0.652- 97 1.64 92 1.65 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 1.65 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.545 0.215 0.652- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.607 0.494 0.718- 92 1.67 95 1.67 100 1.69 101 1.83 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.188 0.553- 3 1.64 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.441 0.596- 10 1.63 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 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.075 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 1.65 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.943 0.592- 3 1.62 14 1.63 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- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.932 0.544 0.677- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.64 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 0.916 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 0.586- 28 1.65 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 0.673 0.571 0.661- 24 1.65 31 1.67 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.397 0.622 0.679- 117 0.94 10 1.69 95 0.567 0.334 0.699- 30 1.61 31 1.67 96 0.544 0.275 0.587- 110 0.98 30 1.65 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.161 0.650 0.623- 114 0.98 10 1.63 100 0.740 0.444 0.760- 115 0.99 31 1.69 101 0.502 0.592 0.769- 116 1.09 31 1.83 102 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 0.619- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.110 0.616 0.656- 99 0.98 115 0.818 0.506 0.767- 100 0.99 116 0.542 0.566 0.811- 101 1.09 117 0.370 0.684 0.708- 94 0.94 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 0.304130110 0.089239590 0.609300110 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341014560 0.349708090 0.537112520 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319724090 0.597486920 0.615540240 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340478360 0.840781320 0.538881640 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812776510 0.121730420 0.616585110 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832920210 0.353569690 0.536165930 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816830020 0.657541010 0.652446110 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835887170 0.856263980 0.545101950 0.964751140 0.388402860 0.650518470 0.544591830 0.215243840 0.652340120 0.607261500 0.494247990 0.718070300 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306301740 0.188120850 0.552758540 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354637360 0.441119630 0.595550210 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192614410 0.406098340 0.514328750 0.261885800 0.073200270 0.356510000 0.151064720 0.074622950 0.636984690 0.008559350 0.147641230 0.336342060 0.896048870 0.231136120 0.657731730 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375059370 0.687756420 0.560661660 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372579790 0.943247520 0.591977920 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181644070 0.867272830 0.519714920 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.932392530 0.544271970 0.677370830 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781732370 0.200252070 0.555810700 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915728670 0.429718020 0.586213980 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700742460 0.436863220 0.514654810 0.753356380 0.100451130 0.360046030 0.668155630 0.096082040 0.651335950 0.502812360 0.188906410 0.338139770 0.394606410 0.148234670 0.663125300 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.826234960 0.719006630 0.586447100 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885627420 0.978371420 0.593391000 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688292630 0.908346270 0.519390250 0.770772090 0.624976230 0.359995680 0.672954160 0.571309100 0.660538860 0.514737690 0.684396840 0.334435130 0.397295830 0.622438230 0.679288150 0.566504090 0.333791450 0.699095240 0.544191790 0.275444410 0.586738270 0.830864370 0.781587520 0.699147460 0.120920750 0.365117960 0.672230710 0.161316400 0.649618310 0.622706640 0.739546670 0.444046940 0.759843940 0.502447270 0.591718010 0.768553810 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 0.614047510 0.231924500 0.562528410 0.081475530 0.017532660 0.618552510 0.769532080 0.859689470 0.695313440 0.146385370 0.267814890 0.673145820 0.109857850 0.616240870 0.655722780 0.817932490 0.505786300 0.767374210 0.541713860 0.566380170 0.810995880 0.370118000 0.683934230 0.708176580 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 0.30413011 0.08923959 0.60930011 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34101456 0.34970809 0.53711252 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31972409 0.59748692 0.61554024 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34047836 0.84078132 0.53888164 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81277651 0.12173042 0.61658511 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83292021 0.35356969 0.53616593 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81683002 0.65754101 0.65244611 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83588717 0.85626398 0.54510195 0.96475114 0.38840286 0.65051847 0.54459183 0.21524384 0.65234012 0.60726150 0.49424799 0.71807030 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30630174 0.18812085 0.55275854 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35463736 0.44111963 0.59555021 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19261441 0.40609834 0.51432875 0.26188580 0.07320027 0.35651000 0.15106472 0.07462295 0.63698469 0.00855935 0.14764123 0.33634206 0.89604887 0.23113612 0.65773173 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37505937 0.68775642 0.56066166 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37257979 0.94324752 0.59197792 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18164407 0.86727283 0.51971492 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93239253 0.54427197 0.67737083 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78173237 0.20025207 0.55581070 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91572867 0.42971802 0.58621398 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70074246 0.43686322 0.51465481 0.75335638 0.10045113 0.36004603 0.66815563 0.09608204 0.65133595 0.50281236 0.18890641 0.33813977 0.39460641 0.14823467 0.66312530 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82623496 0.71900663 0.58644710 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88562742 0.97837142 0.59339100 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68829263 0.90834627 0.51939025 0.77077209 0.62497623 0.35999568 0.67295416 0.57130910 0.66053886 0.51473769 0.68439684 0.33443513 0.39729583 0.62243823 0.67928815 0.56650409 0.33379145 0.69909524 0.54419179 0.27544441 0.58673827 0.83086437 0.78158752 0.69914746 0.12092075 0.36511796 0.67223071 0.16131640 0.64961831 0.62270664 0.73954667 0.44404694 0.75984394 0.50244727 0.59171801 0.76855381 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 0.61404751 0.23192450 0.56252841 0.08147553 0.01753266 0.61855251 0.76953208 0.85968947 0.69531344 0.14638537 0.26781489 0.67314582 0.10985785 0.61624087 0.65572278 0.81793249 0.50578630 0.76737421 0.54171386 0.56638017 0.81099588 0.37011800 0.68393423 0.70817658 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96354111 0.86957912 14.27448800 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32295500 3.40766754 12.58330024 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.11549384 5.82210374 14.42067977 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31773009 8.19284223 12.62474662 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91995440 1.18618017 14.44515865 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11624106 3.44529620 12.56112383 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95945310 6.40729001 15.28529868 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14515207 8.34371023 12.77047405 9.40084383 3.78472176 15.24013855 5.30667706 2.09740485 15.28281558 5.91735038 4.81611057 16.82272121 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98470217 1.83310976 12.94985019 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45569992 4.29841083 13.95235974 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87689645 3.95715218 12.04952937 2.55189904 0.71328685 8.35220220 1.47202297 0.72714990 14.92307348 0.08340505 1.43866339 7.87971415 8.73138692 2.25226432 15.40912850 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65469852 6.70171864 13.13500196 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63053670 9.19130567 13.86866928 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76999794 8.45098398 12.17571484 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.08553118 5.30356024 15.86922705 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61745037 1.95132025 13.02135522 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92315319 4.18730990 13.73363353 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82825877 4.25693501 12.05716820 7.34094564 0.97882796 8.43504318 6.51072227 0.93625414 15.25929021 4.89956454 1.84076451 7.92183033 3.84517113 1.44444606 15.53548733 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.05109785 7.00623068 13.73909500 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62983698 9.53356420 13.90177446 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70694364 8.85121673 12.16810857 7.51064989 6.08996838 8.43386359 6.55748068 5.56701869 15.47489304 5.01576877 6.66898182 7.83503921 3.87137770 6.06523729 15.91414541 5.52019713 3.25257070 16.37817957 5.30277894 2.68401847 13.74591643 8.09620830 7.61603890 16.37940297 1.17829048 3.55782624 15.74880596 1.57191862 6.33008869 14.58857190 7.20637941 4.32693548 17.80138068 4.89600698 5.76588964 18.00543272 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 5.98347543 2.25994654 13.17873558 0.79392364 0.17084385 14.49125027 7.49856684 8.37708930 16.28958077 1.42642589 2.60967399 15.77024486 1.07049004 6.00484823 15.36206346 7.97019592 4.92854356 17.97779743 5.27863320 5.51898962 18.99975196 3.60654823 6.66447400 16.59093430 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4229456E+04 (-0.2385205E+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 = 46083.89839136 -Hartree energ DENC = -76205.26755886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22904918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02151938 eigenvalues EBANDS = -1921.48508084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.45623663 eV energy without entropy = 4229.43471725 energy(sigma->0) = 4229.44906350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4652710E+04 (-0.4552709E+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 = 46083.89839136 -Hartree energ DENC = -76205.26755886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22904918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01898509 eigenvalues EBANDS = -6574.19233748 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.25355430 eV energy without entropy = -423.27253940 energy(sigma->0) = -423.25988267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5180840E+03 (-0.5157896E+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 = 46083.89839136 -Hartree energ DENC = -76205.26755886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22904918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01163557 eigenvalues EBANDS = -7092.26895590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.33752225 eV energy without entropy = -941.34915782 energy(sigma->0) = -941.34140077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1254261E+02 (-0.1249499E+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 = 46083.89839136 -Hartree energ DENC = -76205.26755886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22904918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160189 eigenvalues EBANDS = -7104.81153214 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.88013217 eV energy without entropy = -953.89173406 energy(sigma->0) = -953.88399946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4151922E+00 (-0.4146453E+00) number of electron 560.0000382 magnetization augmentation part 51.8405607 magnetization Broyden mixing: rms(total) = 0.80968E+01 rms(broyden)= 0.80912E+01 rms(prec ) = 0.84093E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -76205.26755886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.22904918 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160161 eigenvalues EBANDS = -7105.22672407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.29532438 eV energy without entropy = -954.30692599 energy(sigma->0) = -954.29919158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1077576E+03 (-0.4704876E+02) number of electron 560.0000319 magnetization augmentation part 42.1709955 magnetization Broyden mixing: rms(total) = 0.37502E+01 rms(broyden)= 0.37478E+01 rms(prec ) = 0.37830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 1.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -77518.22283464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.93913006 PAW double counting = 45751.66165125 -45354.91680214 entropy T*S EENTRO = 0.01200903 eigenvalues EBANDS = -5744.62644687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53773095 eV energy without entropy = -846.54973998 energy(sigma->0) = -846.54173396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4636539E+00 (-0.1426882E+01) number of electron 560.0000317 magnetization augmentation part 41.5152798 magnetization Broyden mixing: rms(total) = 0.14589E+01 rms(broyden)= 0.14587E+01 rms(prec ) = 0.14874E+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 = 46083.89839136 -Hartree energ DENC = -77729.97974713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.76720397 PAW double counting = 65134.84869679 -64737.69317980 entropy T*S EENTRO = 0.01313671 eigenvalues EBANDS = -5543.64574989 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07407700 eV energy without entropy = -846.08721371 energy(sigma->0) = -846.07845590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3511803E+00 (-0.9271300E-01) number of electron 560.0000319 magnetization augmentation part 41.7167386 magnetization Broyden mixing: rms(total) = 0.59731E+00 rms(broyden)= 0.59730E+00 rms(prec ) = 0.61529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5600 1.0852 1.0852 2.5096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -77835.57188270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.76011946 PAW double counting = 75044.35687825 -74647.25085012 entropy T*S EENTRO = 0.01348911 eigenvalues EBANDS = -5441.64621308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.72289672 eV energy without entropy = -845.73638584 energy(sigma->0) = -845.72739309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6800169E-01 (-0.4209222E-01) number of electron 560.0000319 magnetization augmentation part 41.6468438 magnetization Broyden mixing: rms(total) = 0.88208E-01 rms(broyden)= 0.88165E-01 rms(prec ) = 0.10103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 2.5144 1.0340 1.0340 1.3917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -77970.37747985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.64178806 PAW double counting = 82876.66342239 -82480.09476991 entropy T*S EENTRO = 0.01323440 eigenvalues EBANDS = -5312.11665247 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65489503 eV energy without entropy = -845.66812943 energy(sigma->0) = -845.65930650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.5177079E-02 (-0.6561641E-02) number of electron 560.0000318 magnetization augmentation part 41.6065032 magnetization Broyden mixing: rms(total) = 0.57076E-01 rms(broyden)= 0.57046E-01 rms(prec ) = 0.68258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.5565 1.6900 1.0232 1.0232 0.7193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -77997.43497267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16981789 PAW double counting = 82384.41302978 -81987.80791333 entropy T*S EENTRO = 0.01330212 eigenvalues EBANDS = -5285.61854409 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64971795 eV energy without entropy = -845.66302008 energy(sigma->0) = -845.65415200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6773430E-02 (-0.7188444E-03) number of electron 560.0000318 magnetization augmentation part 41.6178807 magnetization Broyden mixing: rms(total) = 0.30996E-01 rms(broyden)= 0.30992E-01 rms(prec ) = 0.43171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 2.4989 2.2936 1.0165 1.0165 1.0350 1.0350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78013.50843895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.32296237 PAW double counting = 82166.40028919 -81769.70647447 entropy T*S EENTRO = 0.01358597 eigenvalues EBANDS = -5269.78043099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64294453 eV energy without entropy = -845.65653050 energy(sigma->0) = -845.64747318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6086326E-02 (-0.7145170E-03) number of electron 560.0000318 magnetization augmentation part 41.6184874 magnetization Broyden mixing: rms(total) = 0.12724E-01 rms(broyden)= 0.12710E-01 rms(prec ) = 0.24292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 3.0044 2.5109 1.1592 1.1592 0.9315 0.9295 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78035.93826332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.47615865 PAW double counting = 81848.52776586 -81451.76437331 entropy T*S EENTRO = 0.01423396 eigenvalues EBANDS = -5247.56794240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63685820 eV energy without entropy = -845.65109216 energy(sigma->0) = -845.64160285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.6215860E-03 (-0.4984830E-03) number of electron 560.0000319 magnetization augmentation part 41.6238240 magnetization Broyden mixing: rms(total) = 0.15010E-01 rms(broyden)= 0.15001E-01 rms(prec ) = 0.20157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 3.1399 2.5366 1.1359 1.1359 1.2445 1.1274 0.8830 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78054.82761031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.57226947 PAW double counting = 81754.22263905 -81357.40888283 entropy T*S EENTRO = 0.01542659 eigenvalues EBANDS = -5228.82564094 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63623661 eV energy without entropy = -845.65166320 energy(sigma->0) = -845.64137881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3143708E-02 (-0.3743753E-03) number of electron 560.0000319 magnetization augmentation part 41.6213935 magnetization Broyden mixing: rms(total) = 0.10243E-01 rms(broyden)= 0.10228E-01 rms(prec ) = 0.13874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5353 3.3807 2.5217 1.8355 1.0609 1.0609 0.9955 0.9955 1.0556 0.9110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78065.84778199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.60869061 PAW double counting = 81818.46012399 -81421.65288041 entropy T*S EENTRO = 0.01692103 eigenvalues EBANDS = -5217.84001590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.63938032 eV energy without entropy = -845.65630135 energy(sigma->0) = -845.64502066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3601137E-02 (-0.9760163E-04) number of electron 560.0000319 magnetization augmentation part 41.6207212 magnetization Broyden mixing: rms(total) = 0.56017E-02 rms(broyden)= 0.55712E-02 rms(prec ) = 0.84785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6168 4.1425 2.6329 2.3526 1.0488 1.0488 1.0080 1.0080 1.0385 1.0385 0.8489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78075.71110917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63577072 PAW double counting = 81881.98819806 -81485.18347128 entropy T*S EENTRO = 0.01955805 eigenvalues EBANDS = -5208.00749018 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64298146 eV energy without entropy = -845.66253951 energy(sigma->0) = -845.64950081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) :-0.2219009E-02 (-0.8994593E-04) number of electron 560.0000319 magnetization augmentation part 41.6194698 magnetization Broyden mixing: rms(total) = 0.10266E-01 rms(broyden)= 0.10199E-01 rms(prec ) = 0.12889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 4.8141 2.7887 2.4472 1.0601 1.0601 1.1139 1.1139 0.8963 0.9653 0.9653 0.7403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78082.41211459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64956400 PAW double counting = 81906.76991791 -81509.96917442 entropy T*S EENTRO = 0.02482126 eigenvalues EBANDS = -5201.32377698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64520047 eV energy without entropy = -845.67002173 energy(sigma->0) = -845.65347422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) :-0.4874720E-03 (-0.4606921E-04) number of electron 560.0000319 magnetization augmentation part 41.6180771 magnetization Broyden mixing: rms(total) = 0.69415E-02 rms(broyden)= 0.69096E-02 rms(prec ) = 0.83727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 4.9066 2.7814 2.4525 1.0581 1.0581 1.1212 1.1212 0.9026 0.9615 0.9615 0.9367 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78082.97333079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.65764190 PAW double counting = 81927.71201792 -81530.91476578 entropy T*S EENTRO = 0.02030607 eigenvalues EBANDS = -5200.76311961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64568794 eV energy without entropy = -845.66599401 energy(sigma->0) = -845.65245663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4752021E-03 (-0.2591318E-04) number of electron 560.0000319 magnetization augmentation part 41.6179052 magnetization Broyden mixing: rms(total) = 0.66959E-02 rms(broyden)= 0.66874E-02 rms(prec ) = 0.79594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 5.0797 2.7633 2.4614 1.1930 1.0556 1.0556 1.1078 1.1078 0.8837 0.9725 0.9725 0.5916 0.5916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78083.05778344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.65666103 PAW double counting = 81925.55320560 -81528.75577965 entropy T*S EENTRO = 0.01928193 eigenvalues EBANDS = -5200.67731096 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64616314 eV energy without entropy = -845.66544507 energy(sigma->0) = -845.65259045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.4828943E-03 (-0.3715274E-05) number of electron 560.0000319 magnetization augmentation part 41.6182805 magnetization Broyden mixing: rms(total) = 0.55338E-02 rms(broyden)= 0.55259E-02 rms(prec ) = 0.66400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6721 5.9433 1.6451 2.8489 2.4841 1.3448 1.3448 1.0198 1.0198 1.1426 1.1426 0.9311 0.9311 0.8942 0.7173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78082.84572399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.65216183 PAW double counting = 81923.06070264 -81526.26211882 entropy T*S EENTRO = 0.01800793 eigenvalues EBANDS = -5200.88523798 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64664604 eV energy without entropy = -845.66465397 energy(sigma->0) = -845.65264868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4461 total energy-change (2. order) :-0.2102838E-02 (-0.6313861E-04) number of electron 560.0000319 magnetization augmentation part 41.6188215 magnetization Broyden mixing: rms(total) = 0.60962E-02 rms(broyden)= 0.60642E-02 rms(prec ) = 0.68123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5771 5.9247 1.6805 2.8522 2.4830 1.3471 1.3471 1.0031 1.0031 1.1506 1.1506 0.9455 0.9455 0.8934 0.7115 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.98665976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63785622 PAW double counting = 81913.62935950 -81516.83070401 entropy T*S EENTRO = 0.01458587 eigenvalues EBANDS = -5201.72874905 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64874887 eV energy without entropy = -845.66333474 energy(sigma->0) = -845.65361083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.3330692E-03 (-0.8759925E-04) number of electron 560.0000319 magnetization augmentation part 41.6193109 magnetization Broyden mixing: rms(total) = 0.88814E-02 rms(broyden)= 0.88785E-02 rms(prec ) = 0.97229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 5.9280 1.6723 2.8523 2.4828 1.3497 1.3497 1.0107 1.0107 1.1491 1.1491 0.9416 0.9416 0.8935 0.7018 0.2569 0.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.61201372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63794731 PAW double counting = 81912.94268848 -81516.14428776 entropy T*S EENTRO = 0.01419448 eigenvalues EBANDS = -5202.10317308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64908194 eV energy without entropy = -845.66327642 energy(sigma->0) = -845.65381344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) : 0.2961112E-04 (-0.4764488E-05) number of electron 560.0000319 magnetization augmentation part 41.6194439 magnetization Broyden mixing: rms(total) = 0.92039E-02 rms(broyden)= 0.92038E-02 rms(prec ) = 0.10001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 5.9267 1.6671 2.8496 2.4831 1.3428 1.3428 1.0083 1.0083 1.1492 1.1492 0.9446 0.9446 0.8916 0.7095 0.1999 0.1994 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.82522821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63648425 PAW double counting = 81912.37302757 -81515.57436602 entropy T*S EENTRO = 0.01438511 eigenvalues EBANDS = -5201.88891738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64905233 eV energy without entropy = -845.66343744 energy(sigma->0) = -845.65384737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2653099E-04 (-0.3375449E-06) number of electron 560.0000319 magnetization augmentation part 41.6194435 magnetization Broyden mixing: rms(total) = 0.91038E-02 rms(broyden)= 0.91038E-02 rms(prec ) = 0.99018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 5.9207 2.8559 1.6228 2.4810 1.3051 1.3051 1.1624 1.1624 0.9960 0.9960 0.9468 0.9468 0.8948 0.6374 0.7181 0.4291 0.4291 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.77068448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63627581 PAW double counting = 81912.46912799 -81515.67052332 entropy T*S EENTRO = 0.01433892 eigenvalues EBANDS = -5201.94317613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64907886 eV energy without entropy = -845.66341779 energy(sigma->0) = -845.65385850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1436492E-04 (-0.6574174E-07) number of electron 560.0000319 magnetization augmentation part 41.6194602 magnetization Broyden mixing: rms(total) = 0.90769E-02 rms(broyden)= 0.90769E-02 rms(prec ) = 0.98711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 5.9194 2.8562 2.4805 1.7168 1.3148 1.3148 1.1607 1.1607 0.9953 0.9953 0.9517 0.9517 0.8946 0.7093 0.7093 0.7325 0.4831 0.4831 0.3574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.81320402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63627508 PAW double counting = 81912.29611430 -81515.49754561 entropy T*S EENTRO = 0.01437561 eigenvalues EBANDS = -5201.90064222 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64906450 eV energy without entropy = -845.66344011 energy(sigma->0) = -845.65385637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1069678E-03 (-0.1138325E-05) number of electron 560.0000319 magnetization augmentation part 41.6195392 magnetization Broyden mixing: rms(total) = 0.84078E-02 rms(broyden)= 0.84076E-02 rms(prec ) = 0.91803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 6.2587 2.2199 2.2199 2.9174 2.4798 0.9523 0.9523 1.5291 1.2880 1.2880 1.0299 1.0299 1.1508 0.9596 0.9596 0.9276 0.8535 0.6108 0.6108 0.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78082.23456692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63690793 PAW double counting = 81910.90924654 -81514.11105017 entropy T*S EENTRO = 0.01474983 eigenvalues EBANDS = -5201.47980709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64895753 eV energy without entropy = -845.66370736 energy(sigma->0) = -845.65387414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4605 total energy-change (2. order) : 0.4849427E-03 (-0.1236281E-03) number of electron 560.0000319 magnetization augmentation part 41.6200709 magnetization Broyden mixing: rms(total) = 0.11947E-01 rms(broyden)= 0.11878E-01 rms(prec ) = 0.13309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 6.4818 2.4489 2.4489 2.9696 2.4792 1.8291 0.9768 0.9768 1.2554 1.2554 1.0466 1.0466 1.1447 0.9601 0.9601 0.9249 0.8137 0.6248 0.6248 0.4616 0.3754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78086.04399013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63875942 PAW double counting = 81896.70194169 -81499.90583216 entropy T*S EENTRO = 0.02183166 eigenvalues EBANDS = -5197.67674543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64847259 eV energy without entropy = -845.67030425 energy(sigma->0) = -845.65574981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.7899982E-03 (-0.1673379E-03) number of electron 560.0000319 magnetization augmentation part 41.6206273 magnetization Broyden mixing: rms(total) = 0.19881E-01 rms(broyden)= 0.19810E-01 rms(prec ) = 0.22684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 6.5100 2.2987 2.2987 2.9683 2.4893 1.8217 0.9733 0.9733 1.2302 1.2302 1.0537 1.0537 1.1217 0.9604 0.9604 0.9230 0.8198 0.6209 0.6209 0.5803 0.3751 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78087.69336877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63457891 PAW double counting = 81894.05790094 -81497.26124855 entropy T*S EENTRO = 0.02874945 eigenvalues EBANDS = -5196.02985692 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64768259 eV energy without entropy = -845.67643204 energy(sigma->0) = -845.65726574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.7264397E-03 (-0.4042632E-04) number of electron 560.0000319 magnetization augmentation part 41.6199876 magnetization Broyden mixing: rms(total) = 0.10430E-01 rms(broyden)= 0.10391E-01 rms(prec ) = 0.11855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 6.6649 2.9839 1.5893 1.5433 1.5433 2.4709 1.9675 0.9871 0.9871 1.1088 1.1088 1.1931 1.1931 1.0267 1.0267 0.8993 0.8993 0.8294 0.8294 0.5651 0.5651 0.5874 0.3764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78086.37009347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63592742 PAW double counting = 81896.08721661 -81499.29031408 entropy T*S EENTRO = 0.02282791 eigenvalues EBANDS = -5197.34953577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64840903 eV energy without entropy = -845.67123694 energy(sigma->0) = -845.65601833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4542 total energy-change (2. order) :-0.9773903E-03 (-0.8448772E-04) number of electron 560.0000319 magnetization augmentation part 41.6188413 magnetization Broyden mixing: rms(total) = 0.44558E-02 rms(broyden)= 0.42086E-02 rms(prec ) = 0.48089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 7.2974 1.9130 3.2289 1.5436 1.5436 2.4989 2.4989 0.9331 0.9331 1.1872 1.1872 1.0147 1.0147 1.0690 1.0690 1.0670 1.0670 0.8351 0.8351 0.6499 0.6499 0.5853 0.5853 0.3765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78083.71916149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63861838 PAW double counting = 81900.74900109 -81503.95071470 entropy T*S EENTRO = 0.01593537 eigenvalues EBANDS = -5199.99862743 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.64938642 eV energy without entropy = -845.66532179 energy(sigma->0) = -845.65469821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) :-0.7659408E-03 (-0.1146124E-03) number of electron 560.0000319 magnetization augmentation part 41.6185147 magnetization Broyden mixing: rms(total) = 0.60084E-02 rms(broyden)= 0.59843E-02 rms(prec ) = 0.67802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 7.4199 3.3590 1.9586 2.6625 2.4828 1.5547 1.5547 0.9029 0.9029 1.1609 1.1609 1.0170 1.0170 1.0807 1.0807 1.0656 1.0656 0.8714 0.8714 0.7147 0.6243 0.6243 0.6020 0.6020 0.3764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78082.54677929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63992320 PAW double counting = 81898.20751125 -81501.40814280 entropy T*S EENTRO = 0.01447306 eigenvalues EBANDS = -5201.17270012 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65015236 eV energy without entropy = -845.66462542 energy(sigma->0) = -845.65497671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1425119E-03 (-0.2816983E-04) number of electron 560.0000319 magnetization augmentation part 41.6187909 magnetization Broyden mixing: rms(total) = 0.69603E-02 rms(broyden)= 0.69588E-02 rms(prec ) = 0.77293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 7.5734 3.4519 1.9880 2.6753 2.5034 1.5467 1.5467 1.1505 1.1505 0.8677 0.8677 1.0573 1.0573 1.1152 1.1152 1.0299 1.0299 0.8928 0.8928 0.7375 0.7375 0.5897 0.5897 0.5877 0.5877 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78082.46952748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63886555 PAW double counting = 81896.41241335 -81499.61270064 entropy T*S EENTRO = 0.01438244 eigenvalues EBANDS = -5201.24929044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65029487 eV energy without entropy = -845.66467731 energy(sigma->0) = -845.65508902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.4059971E-04 (-0.6459629E-06) number of electron 560.0000319 magnetization augmentation part 41.6188103 magnetization Broyden mixing: rms(total) = 0.65332E-02 rms(broyden)= 0.65331E-02 rms(prec ) = 0.73439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 7.6211 3.6102 2.0220 2.7759 2.4932 1.5033 1.5033 1.3743 1.3743 0.9432 0.9432 1.0752 1.0752 1.1441 1.1441 1.0453 1.0453 0.8766 0.8766 0.8726 0.8726 0.7518 0.5876 0.5876 0.6109 0.6109 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78082.37754317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63855176 PAW double counting = 81894.76451069 -81497.96501331 entropy T*S EENTRO = 0.01432095 eigenvalues EBANDS = -5201.34072475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65033547 eV energy without entropy = -845.66465642 energy(sigma->0) = -845.65510912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.1801976E-03 (-0.5953389E-05) number of electron 560.0000319 magnetization augmentation part 41.6185417 magnetization Broyden mixing: rms(total) = 0.62269E-02 rms(broyden)= 0.62263E-02 rms(prec ) = 0.71590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 7.6085 3.6267 2.0279 2.7606 2.5040 1.4896 1.4896 1.3978 1.3978 0.9597 0.9597 1.0687 1.0687 1.1394 1.1394 1.0495 1.0495 0.8652 0.8652 0.8762 0.8762 0.7046 0.5879 0.5879 0.6046 0.6046 0.3762 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.73011163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64066076 PAW double counting = 81891.58137046 -81494.78234418 entropy T*S EENTRO = 0.01394499 eigenvalues EBANDS = -5201.98959842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65051567 eV energy without entropy = -845.66446066 energy(sigma->0) = -845.65516400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 2571 total energy-change (2. order) :-0.6376258E-04 (-0.2647355E-05) number of electron 560.0000319 magnetization augmentation part 41.6184410 magnetization Broyden mixing: rms(total) = 0.66158E-02 rms(broyden)= 0.66157E-02 rms(prec ) = 0.76097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 7.7184 3.6264 2.0179 2.7781 2.4540 1.4925 1.4925 0.9442 0.9442 1.3885 1.3885 0.6019 1.1037 1.1037 1.1289 1.1289 1.0725 1.0725 0.9406 0.9406 0.8747 0.8747 0.5931 0.5931 0.6310 0.6310 0.5966 0.5966 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.51592640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64098337 PAW double counting = 81891.43380706 -81494.63474320 entropy T*S EENTRO = 0.01381991 eigenvalues EBANDS = -5202.20408252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65057943 eV energy without entropy = -845.66439934 energy(sigma->0) = -845.65518607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.4048339E-04 (-0.6027031E-06) number of electron 560.0000319 magnetization augmentation part 41.6184929 magnetization Broyden mixing: rms(total) = 0.65085E-02 rms(broyden)= 0.65085E-02 rms(prec ) = 0.74749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 7.7021 3.6085 2.0388 2.7679 2.4501 1.4681 1.4681 1.4022 1.4022 0.9287 0.9287 0.8429 0.8429 1.0940 1.0940 1.1238 1.1238 1.0761 1.0761 0.9129 0.9129 0.8804 0.8804 0.5944 0.5944 0.6319 0.6319 0.6085 0.6085 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.70438647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64118019 PAW double counting = 81891.67154447 -81494.87265700 entropy T*S EENTRO = 0.01392567 eigenvalues EBANDS = -5202.01570817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65053895 eV energy without entropy = -845.66446462 energy(sigma->0) = -845.65518084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.8291905E-04 ( 0.3272377E-07) number of electron 560.0000319 magnetization augmentation part 41.6184260 magnetization Broyden mixing: rms(total) = 0.68206E-02 rms(broyden)= 0.68206E-02 rms(prec ) = 0.78243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 7.7035 3.5882 2.0474 2.7643 2.4532 1.4037 1.4037 1.2017 1.2017 1.3961 1.3961 0.9088 0.9088 1.0889 1.0889 1.1145 1.1145 1.0768 1.0768 0.9327 0.9327 0.8836 0.8836 0.5942 0.5942 0.6287 0.6287 0.6289 0.5728 0.3763 0.2267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.38387186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64090333 PAW double counting = 81891.27394963 -81494.47487655 entropy T*S EENTRO = 0.01375002 eigenvalues EBANDS = -5202.33603879 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65062187 eV energy without entropy = -845.66437189 energy(sigma->0) = -845.65520521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1905 total energy-change (2. order) : 0.3831925E-04 (-0.5462275E-07) number of electron 560.0000319 magnetization augmentation part 41.6184513 magnetization Broyden mixing: rms(total) = 0.66800E-02 rms(broyden)= 0.66800E-02 rms(prec ) = 0.76715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 7.7069 3.5799 2.0490 2.7561 2.4507 1.3796 1.3796 1.2568 1.2568 1.4062 1.4062 0.9310 0.9310 1.0857 1.0857 1.1163 1.1163 1.0717 1.0717 0.9431 0.9431 0.8855 0.8855 0.5931 0.5931 0.6495 0.6234 0.6234 0.5544 0.3763 0.4141 0.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.53233396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64100276 PAW double counting = 81891.45193621 -81494.65292469 entropy T*S EENTRO = 0.01383068 eigenvalues EBANDS = -5202.18765689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65058355 eV energy without entropy = -845.66441422 energy(sigma->0) = -845.65519377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1653 total energy-change (2. order) : 0.6314804E-07 (-0.8130279E-07) number of electron 560.0000319 magnetization augmentation part 41.6184513 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.89839136 -Hartree energ DENC = -78081.53029851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.64100638 PAW double counting = 81891.43482401 -81494.63580625 entropy T*S EENTRO = 0.01383005 eigenvalues EBANDS = -5202.18970152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65058348 eV energy without entropy = -845.66441353 energy(sigma->0) = -845.65519350 -------------------------------------------------------------------------------------------------------- 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 -90.1979 2 -90.2443 3 -90.0664 4 -90.0097 5 -89.9593 6 -90.2236 7 -90.2753 8 -90.1068 9 -90.1957 10 -89.9161 11 -89.9871 12 -90.2626 13 -90.2123 14 -90.0454 15 -90.3309 16 -90.2232 17 -90.8910 18 -90.0244 19 -90.2240 20 -90.1934 21 -90.2154 22 -90.1312 23 -90.1272 24 -90.4532 25 -90.0064 26 -90.3934 27 -90.1907 28 -91.0292 29 -90.5609 30 -90.2476 31 -90.4739 32 -75.5256 33 -76.1600 34 -76.1246 35 -75.9127 36 -76.5387 37 -75.9971 38 -76.1212 39 -75.7205 40 -76.0920 41 -76.1134 42 -76.0981 43 -75.6578 44 -76.1091 45 -76.1575 46 -76.1154 47 -76.3891 48 -75.5526 49 -75.9085 50 -76.0813 51 -75.8747 52 -76.5195 53 -76.1000 54 -76.1332 55 -76.0607 56 -76.0820 57 -76.1195 58 -76.0803 59 -76.1645 60 -76.0519 61 -76.0170 62 -76.2190 63 -75.5553 64 -76.3379 65 -76.1083 66 -76.6553 67 -76.5875 68 -76.2793 69 -76.0893 70 -76.3392 71 -76.1015 72 -76.1779 73 -76.0835 74 -76.3283 75 -76.1761 76 -76.4516 77 -76.2038 78 -76.1182 79 -75.5834 80 -75.9700 81 -76.0723 82 -76.3638 83 -76.5819 84 -76.0956 85 -76.1288 86 -76.7027 87 -76.0823 88 -76.3550 89 -76.0684 90 -76.2542 91 -76.0967 92 -75.9364 93 -76.1135 94 -75.9680 95 -76.0410 96 -76.1127 97 -76.1015 98 -76.0909 99 -75.6531 100 -75.3534 101 -75.5222 102 -39.0117 103 -40.7625 104 -39.0509 105 -40.7341 106 -39.0234 107 -40.8016 108 -39.0583 109 -40.7980 110 -40.1471 111 -40.1552 112 -40.3527 113 -39.9431 114 -39.7111 115 -39.5177 116 -38.6402 117 -40.4623 E-fermi : -1.8823 XC(G=0): -6.1426 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1538 2.00000 2 -21.7704 2.00000 3 -21.6008 2.00000 4 -21.5560 2.00000 5 -21.4784 2.00000 6 -21.4338 2.00000 7 -21.4103 2.00000 8 -21.3920 2.00000 9 -21.3880 2.00000 10 -21.3833 2.00000 11 -21.3441 2.00000 12 -21.2814 2.00000 13 -21.1834 2.00000 14 -21.1102 2.00000 15 -20.9784 2.00000 16 -20.9455 2.00000 17 -20.9385 2.00000 18 -20.9111 2.00000 19 -20.9022 2.00000 20 -20.8789 2.00000 21 -20.8590 2.00000 22 -20.8377 2.00000 23 -20.7170 2.00000 24 -20.5808 2.00000 25 -20.5489 2.00000 26 -20.4647 2.00000 27 -20.4527 2.00000 28 -20.4071 2.00000 29 -20.3944 2.00000 30 -20.3867 2.00000 31 -20.3466 2.00000 32 -20.3235 2.00000 33 -20.2242 2.00000 34 -20.1977 2.00000 35 -20.1638 2.00000 36 -20.1314 2.00000 37 -20.0878 2.00000 38 -20.0587 2.00000 39 -20.0344 2.00000 40 -20.0138 2.00000 41 -19.9757 2.00000 42 -19.9426 2.00000 43 -19.9238 2.00000 44 -19.8952 2.00000 45 -19.8575 2.00000 46 -19.8313 2.00000 47 -19.8263 2.00000 48 -19.8098 2.00000 49 -19.8031 2.00000 50 -19.8016 2.00000 51 -19.7910 2.00000 52 -19.7859 2.00000 53 -19.7679 2.00000 54 -19.7651 2.00000 55 -19.7453 2.00000 56 -19.7302 2.00000 57 -19.7272 2.00000 58 -19.7260 2.00000 59 -19.7185 2.00000 60 -19.7042 2.00000 61 -19.6935 2.00000 62 -19.6758 2.00000 63 -19.6537 2.00000 64 -19.6289 2.00000 65 -19.6262 2.00000 66 -19.5640 2.00000 67 -19.5205 2.00000 68 -19.4346 2.00000 69 -19.4112 2.00000 70 -18.8071 2.00000 71 -11.6085 2.00000 72 -11.1437 2.00000 73 -10.9920 2.00000 74 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3.48479 0.047031 -0.015338 0.095013 5.79472 4.14746 10.80471 -0.215085 0.819328 -0.140589 8.20043 3.39586 5.38124 0.029450 0.033577 0.010457 8.11624 3.44530 12.56112 -0.110266 -0.012327 0.048334 6.10805 6.62384 9.02796 -0.066553 -0.059080 0.209503 8.48264 5.90085 7.15209 0.042593 0.031396 0.110798 7.95945 6.40729 15.28530 -0.257976 -0.291117 0.122052 5.83325 8.48218 3.46283 0.040480 0.003783 0.099797 5.69748 9.02149 10.85720 0.363901 -0.659774 0.686995 8.29882 8.29484 5.30974 0.007155 0.006709 -0.002100 8.14515 8.34371 12.77047 -0.031570 0.042033 0.028836 9.40084 3.78472 15.24014 -0.181972 -0.006162 0.081362 5.30668 2.09740 15.28282 0.078460 0.246044 0.162358 5.91735 4.81611 16.82272 0.063903 0.224231 1.714910 0.64439 0.17696 2.42622 -0.011099 -0.005140 -0.013878 0.74100 0.30869 10.27768 -0.124933 0.038032 -0.133774 2.88448 2.37469 6.29324 -0.001773 0.033059 -0.011665 2.98470 1.83311 12.94985 -0.003812 0.031317 -0.016361 1.45151 2.64674 2.52576 0.006233 0.029002 -0.023856 1.46876 2.72366 9.72716 -0.019987 -0.155691 -0.126836 4.02164 4.79926 6.28100 0.018790 -0.097779 -0.050243 3.45570 4.29841 13.95236 0.035872 0.500902 0.440687 4.47974 3.03892 4.31776 0.044143 -0.018965 -0.038040 4.31661 3.68215 11.26569 -0.485329 -0.663502 1.337349 2.11706 4.27240 4.55941 -0.055508 0.020945 -0.028216 1.87690 3.95715 12.04953 0.033231 0.022411 0.014735 2.55190 0.71329 8.35220 0.047001 -0.003200 -0.061210 1.47202 0.72715 14.92307 0.016091 -0.002508 -0.008525 0.08341 1.43866 7.87971 -0.048080 0.021960 -0.076906 8.73139 2.25226 15.40913 0.005913 0.014957 -0.039262 0.44175 5.09899 2.57529 -0.008804 0.000723 -0.008355 0.63773 5.16482 10.10864 -0.217093 0.138443 -0.413001 2.95125 7.26048 6.28911 -0.017067 0.070641 -0.053221 3.65470 6.70172 13.13500 0.010672 -0.194046 0.344060 1.56248 7.45987 2.50371 0.004723 -0.015660 -0.020116 1.35048 7.61258 9.66019 -0.029281 0.082994 -0.010419 4.05657 9.69745 6.29069 0.020489 -0.052453 -0.025944 3.63054 9.19131 13.86867 0.007697 -0.005053 0.004704 4.59099 7.91576 4.35308 0.039581 0.002709 -0.020369 4.23281 8.50859 11.33557 0.391652 0.222605 -0.449393 2.22236 9.13945 4.50719 -0.042323 0.021693 -0.022651 1.77000 8.45098 12.17571 0.032412 -0.011670 0.016094 2.64685 5.65476 8.40204 0.065252 0.022390 -0.103741 0.22681 6.28753 7.66557 -0.028196 0.054633 -0.105174 9.08553 5.30356 15.86923 0.023757 0.034639 0.015285 5.38392 9.65427 2.45359 0.011610 -0.012810 -0.024803 5.55520 0.81078 10.34841 0.091870 -0.031230 0.182671 7.91224 1.92803 6.01403 -0.026585 0.045803 -0.007296 7.61745 1.95132 13.02136 0.017615 -0.011275 -0.024923 6.28554 2.33641 2.54176 -0.010660 0.012464 -0.023431 6.36658 3.19261 9.61539 0.067838 -0.081489 0.123230 8.51294 4.36385 6.64820 -0.005858 -0.111953 -0.081511 8.92315 4.18731 13.73363 0.034926 0.035706 -0.036309 9.44878 3.23774 4.36018 0.079424 -0.024902 -0.045274 9.16950 3.21020 11.41731 1.207736 -0.302062 -1.871462 6.92645 3.97821 4.56292 -0.071837 0.018583 -0.034596 6.82826 4.25694 12.05717 -0.018480 0.010996 -0.047242 7.34095 0.97883 8.43504 -0.065032 0.021702 0.025549 6.51072 0.93625 15.25929 -0.006626 -0.048355 -0.019048 4.89956 1.84076 7.92183 0.035930 0.006445 0.027573 3.84517 1.44445 15.53549 -0.181126 -0.173020 -0.066956 5.34721 4.79373 2.48188 -0.006089 0.010155 -0.048603 5.67529 5.67096 10.26805 -0.174277 0.068764 -0.372680 7.99725 6.80777 5.89551 -0.032705 0.056026 -0.043216 8.05110 7.00623 13.73909 0.029835 0.016605 -0.071865 6.32564 7.19929 2.52386 0.005271 0.002083 -0.023959 6.26555 8.12359 9.63228 -0.001625 0.085054 -0.119171 8.61515 9.23336 6.60173 0.012392 -0.053657 -0.031179 8.62984 9.53356 13.90177 0.005203 -0.003721 -0.017492 9.54610 8.16156 4.28925 0.083416 -0.021362 -0.032198 9.07397 8.10290 11.39116 -0.772142 0.230008 1.736373 7.02883 8.89158 4.49465 -0.083927 0.048656 -0.051971 6.70694 8.85122 12.16811 -0.024474 0.003378 -0.036625 7.51065 6.08997 8.43386 0.004058 -0.017232 -0.058833 6.55748 5.56702 15.47489 -0.638148 0.173585 0.368196 5.01577 6.66898 7.83504 -0.027894 0.014914 -0.098588 3.87138 6.06524 15.91415 0.349988 -1.756548 -3.136280 5.52020 3.25257 16.37818 -0.434235 1.163497 0.261621 5.30278 2.68402 13.74592 -0.026779 -0.001062 -0.139108 8.09621 7.61604 16.37940 0.054581 0.088662 0.070263 1.17829 3.55783 15.74881 0.096024 -0.001496 -0.006581 1.57192 6.33009 14.58857 -0.019816 -0.054232 -0.025092 7.20638 4.32694 17.80138 0.272429 0.703867 0.141520 4.89601 5.76589 18.00543 2.855740 -2.404656 1.800689 0.95210 1.12076 2.52247 0.001449 -0.018744 -0.005254 1.89314 2.93082 1.70904 0.006373 -0.016648 0.009731 0.88183 5.99330 2.57623 0.007400 0.002861 0.001031 1.99364 7.70856 1.66965 -0.001182 -0.010856 0.025406 5.71907 0.84666 2.54068 0.004270 -0.014152 -0.020085 6.66177 2.60193 1.68657 0.003792 -0.012453 0.013010 5.72170 5.71592 2.54705 0.013910 0.013645 0.000849 6.71525 7.45201 1.67072 0.008334 -0.015881 0.020760 5.98348 2.25995 13.17874 0.008783 -0.008277 -0.020478 0.79392 0.17084 14.49125 -0.010158 -0.000814 -0.001150 7.49857 8.37709 16.28958 0.000289 0.011635 0.009791 1.42643 2.60967 15.77024 0.012352 -0.013408 0.000544 1.07049 6.00485 15.36206 -0.064078 0.034146 0.004852 7.97020 4.92854 17.97780 -0.776670 -0.298170 -0.226933 5.27863 5.51899 18.99975 -1.107481 0.748898 -3.488084 3.60655 6.66447 16.59093 -0.551822 0.888851 0.986746 ----------------------------------------------------------------------------------- total drift: 0.001845 0.002881 0.055137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.6505834839 eV energy without entropy= -845.6644135345 energy(sigma->0) = -845.65519350 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.118 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 0.606 0.926 0.471 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.951 0.469 2.042 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.122 13 0.619 0.975 0.508 2.102 14 0.627 0.997 0.526 2.150 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 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 1.035 0.561 2.233 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.617 0.935 0.460 2.013 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.894 0.434 1.928 29 0.622 0.950 0.468 2.041 30 0.627 0.981 0.502 2.110 31 0.602 0.845 0.378 1.825 32 1.239 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.235 2.981 0.006 4.222 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 1.235 2.992 0.006 4.233 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 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 2.984 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.241 2.951 0.006 4.199 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.232 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 3.000 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.241 2.953 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.008 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.968 0.004 4.201 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 4.189 87 1.229 3.009 0.004 4.242 88 1.237 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.239 2.960 0.006 4.205 93 1.231 3.007 0.005 4.242 94 1.235 2.976 0.009 4.221 95 1.229 2.986 0.004 4.220 96 1.247 2.981 0.011 4.239 97 1.243 2.957 0.011 4.211 98 1.246 2.957 0.011 4.214 99 1.245 2.962 0.010 4.217 100 1.245 2.929 0.010 4.183 101 1.265 2.806 0.008 4.078 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.149 0.005 0.000 0.154 116 0.128 0.003 0.000 0.131 117 0.159 0.007 0.001 0.166 -------------------------------------------------- tot 108.10 239.00 15.99 363.09 total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1085.303 User time (sec): 860.411 System time (sec): 224.892 Elapsed time (sec): 1085.796 Maximum memory used (kb): 951456. Average memory used (kb): N/A Minor page faults: 358423 Major page faults: 0 Voluntary context switches: 29893