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 23:57:45 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 1.65 35 1.65 41 1.68 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 0.598 0.616- 94 1.61 39 1.62 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.840 0.539- 57 1.61 51 1.62 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 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.816 0.657 0.653- 97 1.64 92 1.65 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.545 0.217 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.604 0.497 0.720- 100 1.67 95 1.67 92 1.70 101 1.70 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 0.443 0.596- 10 1.62 7 1.65 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.68 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.687 0.561- 14 1.62 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 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 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.64 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 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.827 0.719 0.586- 28 1.65 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.669 0.573 0.661- 24 1.65 31 1.70 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.398 0.618 0.676- 117 1.05 10 1.61 95 0.564 0.339 0.699- 30 1.62 31 1.67 96 0.544 0.275 0.586- 110 0.98 30 1.65 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.63 99 0.161 0.649 0.623- 114 0.98 10 1.63 100 0.736 0.448 0.761- 115 0.97 31 1.67 101 0.508 0.586 0.768- 116 0.99 31 1.70 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.232 0.562- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.616 0.656- 99 0.98 115 0.814 0.508 0.767- 100 0.97 116 0.537 0.571 0.808- 101 0.99 117 0.369 0.683 0.710- 94 1.05 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 0.303885680 0.089183930 0.609244630 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341242400 0.350121960 0.537393030 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.320298970 0.598421860 0.616205150 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340611740 0.840430910 0.538924610 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812973660 0.122021510 0.616679310 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832783270 0.353540470 0.536193180 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.815677180 0.656542560 0.652540990 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835968720 0.856372080 0.545116490 0.964360070 0.388356440 0.650629780 0.544520200 0.216683720 0.652537980 0.604155120 0.497413250 0.720239690 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305996620 0.188138960 0.552726370 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355028330 0.442631560 0.596160170 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192972620 0.406252200 0.514285040 0.261885800 0.073200270 0.356510000 0.151063800 0.074347260 0.637019710 0.008559350 0.147641230 0.336342060 0.896084540 0.231182030 0.657754070 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375255510 0.687415310 0.561339330 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372785030 0.943352920 0.591964330 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181858530 0.867078970 0.519695150 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.931856030 0.543917140 0.677556810 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781958290 0.200141030 0.555819760 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916167030 0.429729860 0.586145730 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700862310 0.436858360 0.514560920 0.753356380 0.100451130 0.360046030 0.668009000 0.096146290 0.651331680 0.502812360 0.188906410 0.338139770 0.394191590 0.147827990 0.663037430 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.826853840 0.718895000 0.586324000 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885654900 0.978475980 0.593405660 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688377690 0.908272360 0.519307010 0.770772090 0.624976230 0.359995680 0.669382820 0.572749600 0.660837330 0.514737690 0.684396840 0.334435130 0.398451290 0.618365040 0.676199430 0.563886300 0.338710720 0.699071360 0.543870510 0.275021730 0.586334550 0.831010730 0.781644540 0.699223450 0.121121970 0.365223590 0.672287920 0.161448080 0.649150270 0.622925430 0.736035140 0.447713330 0.760714390 0.507562530 0.585657720 0.768206470 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 0.614183750 0.231533710 0.562288710 0.081482430 0.017316100 0.618593560 0.769382990 0.859593780 0.695285960 0.146607690 0.267851160 0.673262380 0.110266470 0.616193780 0.656048720 0.813832980 0.507983540 0.767438710 0.537089090 0.570562860 0.808217100 0.368720510 0.683274460 0.709530840 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 0.30388568 0.08918393 0.60924463 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34124240 0.35012196 0.53739303 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.32029897 0.59842186 0.61620515 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34061174 0.84043091 0.53892461 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81297366 0.12202151 0.61667931 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83278327 0.35354047 0.53619318 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81567718 0.65654256 0.65254099 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83596872 0.85637208 0.54511649 0.96436007 0.38835644 0.65062978 0.54452020 0.21668372 0.65253798 0.60415512 0.49741325 0.72023969 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30599662 0.18813896 0.55272637 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35502833 0.44263156 0.59616017 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19297262 0.40625220 0.51428504 0.26188580 0.07320027 0.35651000 0.15106380 0.07434726 0.63701971 0.00855935 0.14764123 0.33634206 0.89608454 0.23118203 0.65775407 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37525551 0.68741531 0.56133933 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37278503 0.94335292 0.59196433 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18185853 0.86707897 0.51969515 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93185603 0.54391714 0.67755681 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78195829 0.20014103 0.55581976 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91616703 0.42972986 0.58614573 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70086231 0.43685836 0.51456092 0.75335638 0.10045113 0.36004603 0.66800900 0.09614629 0.65133168 0.50281236 0.18890641 0.33813977 0.39419159 0.14782799 0.66303743 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82685384 0.71889500 0.58632400 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88565490 0.97847598 0.59340566 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68837769 0.90827236 0.51930701 0.77077209 0.62497623 0.35999568 0.66938282 0.57274960 0.66083733 0.51473769 0.68439684 0.33443513 0.39845129 0.61836504 0.67619943 0.56388630 0.33871072 0.69907136 0.54387051 0.27502173 0.58633455 0.83101073 0.78164454 0.69922345 0.12112197 0.36522359 0.67228792 0.16144808 0.64915027 0.62292543 0.73603514 0.44771333 0.76071439 0.50756253 0.58565772 0.76820647 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 0.61418375 0.23153371 0.56228871 0.08148243 0.01731610 0.61859356 0.76938299 0.85959378 0.69528596 0.14660769 0.26785116 0.67326238 0.11026647 0.61619378 0.65604872 0.81383298 0.50798354 0.76743871 0.53708909 0.57056286 0.80821710 0.36872051 0.68327446 0.70953084 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96115931 0.86903675 14.27318823 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32517514 3.41170042 12.58987194 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.12109566 5.83121410 14.43625707 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31902979 8.18942772 12.62575331 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.92187549 1.18901664 14.44736554 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11490667 3.44501147 12.56176224 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.94821946 6.39756080 15.28752150 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14594672 8.34476359 12.77081469 9.39703312 3.78426943 15.24274628 5.30597908 2.11143551 15.28745098 5.88708082 4.84695388 16.87354498 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98172898 1.83328623 12.94909652 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45950966 4.31314356 13.96664969 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.88038696 3.95865144 12.04850535 2.55189904 0.71328685 8.35220220 1.47201401 0.72446349 14.92389392 0.08340505 1.43866339 7.87971415 8.73173450 2.25271168 15.40965187 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65660977 6.69839475 13.15087819 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63253662 9.19233273 13.86835089 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77208771 8.44909495 12.17525167 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.08030335 5.30010267 15.87358413 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61965180 1.95023824 13.02156747 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92742471 4.18742527 13.73203460 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82942662 4.25688765 12.05496857 7.34094564 0.97882796 8.43504318 6.50929346 0.93688022 15.25919017 4.89956454 1.84076451 7.92183033 3.84112899 1.44048324 15.53342874 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.05712841 7.00514293 13.73621105 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.63010476 9.53458306 13.90211791 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70777249 8.85049652 12.16615845 7.51064989 6.08996838 8.43386359 6.52268040 5.58105538 15.48188550 5.01576877 6.66898182 7.83503921 3.88263687 6.02554683 15.84178386 5.49468855 3.30050564 16.37762012 5.29964829 2.67989974 13.73645821 8.09763448 7.61659452 16.38118324 1.18025123 3.55885553 15.75014626 1.57320175 6.32552796 14.59369764 7.17216194 4.36266196 17.82177330 4.94585171 5.70683623 17.99729535 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 5.98480300 2.25613856 13.17311997 0.79399087 0.16873362 14.49221197 7.49711406 8.37615686 16.28893698 1.42859225 2.61002742 15.77297559 1.07447177 6.00438937 15.36969948 7.93024898 4.94995417 17.97930852 5.23356796 5.55974709 18.93465159 3.59293064 6.65804499 16.62266147 -------------------------------------------------------------------------------------------------------- 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 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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) : 0.4231404E+04 (-0.2385492E+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 = 46100.75783320 -Hartree energ DENC = -76218.35166534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.44518412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02148119 eigenvalues EBANDS = -1923.52915698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.40359260 eV energy without entropy = 4231.38211141 energy(sigma->0) = 4231.39643220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4659386E+04 (-0.4560314E+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 = 46100.75783320 -Hartree energ DENC = -76218.35166534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.44518412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01549374 eigenvalues EBANDS = -6582.90963705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.98287492 eV energy without entropy = -427.99836866 energy(sigma->0) = -427.98803950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5143419E+03 (-0.5121006E+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 = 46100.75783320 -Hartree energ DENC = -76218.35166534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.44518412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03837984 eigenvalues EBANDS = -7097.27447050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.32482226 eV energy without entropy = -942.36320211 energy(sigma->0) = -942.33761555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1226568E+02 (-0.1222034E+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 = 46100.75783320 -Hartree energ DENC = -76218.35166534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.44518412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04042603 eigenvalues EBANDS = -7109.54219511 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.59050069 eV energy without entropy = -954.63092672 energy(sigma->0) = -954.60397603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4027779E+00 (-0.4022231E+00) number of electron 560.0000391 magnetization augmentation part 51.8554319 magnetization Broyden mixing: rms(total) = 0.81028E+01 rms(broyden)= 0.80972E+01 rms(prec ) = 0.84153E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -76218.35166534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.44518412 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03958920 eigenvalues EBANDS = -7109.94413623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.99327864 eV energy without entropy = -955.03286784 energy(sigma->0) = -955.00647504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079013E+03 (-0.4704270E+02) number of electron 560.0000331 magnetization augmentation part 42.2069045 magnetization Broyden mixing: rms(total) = 0.37510E+01 rms(broyden)= 0.37487E+01 rms(prec ) = 0.37843E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 1.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -77538.90817765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.17498112 PAW double counting = 45793.72632756 -45397.02441725 entropy T*S EENTRO = 0.04388399 eigenvalues EBANDS = -5741.57954466 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09194271 eV energy without entropy = -847.13582669 energy(sigma->0) = -847.10657070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.5236718E+00 (-0.1441002E+01) number of electron 560.0000330 magnetization augmentation part 41.5332147 magnetization Broyden mixing: rms(total) = 0.14585E+01 rms(broyden)= 0.14583E+01 rms(prec ) = 0.14880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 1.2753 1.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -77758.46246876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.14450849 PAW double counting = 65255.14749309 -64858.08511590 entropy T*S EENTRO = 0.10547448 eigenvalues EBANDS = -5532.89316652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56827092 eV energy without entropy = -846.67374540 energy(sigma->0) = -846.60342908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3325621E+00 (-0.1309029E+00) number of electron 560.0000331 magnetization augmentation part 41.7463034 magnetization Broyden mixing: rms(total) = 0.62174E+00 rms(broyden)= 0.62146E+00 rms(prec ) = 0.64394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 1.0625 1.0625 2.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -77873.88031823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.07391147 PAW double counting = 75144.88749961 -74747.86599420 entropy T*S EENTRO = 0.11999751 eigenvalues EBANDS = -5421.04580918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23570882 eV energy without entropy = -846.35570633 energy(sigma->0) = -846.27570799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4065 total energy-change (2. order) : 0.3269496E-01 (-0.6354895E-01) number of electron 560.0000331 magnetization augmentation part 41.6814729 magnetization Broyden mixing: rms(total) = 0.21523E+00 rms(broyden)= 0.21459E+00 rms(prec ) = 0.23950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.5176 1.0934 1.0934 0.6108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -77976.85492634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.09084717 PAW double counting = 81824.38064229 -81427.84898624 entropy T*S EENTRO = 0.06742019 eigenvalues EBANDS = -5322.51301513 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20301387 eV energy without entropy = -846.27043406 energy(sigma->0) = -846.22548727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.2319989E-01 (-0.2714354E-01) number of electron 560.0000329 magnetization augmentation part 41.6495598 magnetization Broyden mixing: rms(total) = 0.13901E+00 rms(broyden)= 0.13852E+00 rms(prec ) = 0.15471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1689 2.5379 1.1102 1.1102 0.5432 0.5432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78013.71428735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.28537600 PAW double counting = 82903.42462973 -82506.94810487 entropy T*S EENTRO = 0.05931016 eigenvalues EBANDS = -5286.76174184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17981397 eV energy without entropy = -846.23912413 energy(sigma->0) = -846.19958403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3656515E-01 (-0.8523504E-02) number of electron 560.0000330 magnetization augmentation part 41.6452396 magnetization Broyden mixing: rms(total) = 0.12243E+00 rms(broyden)= 0.12229E+00 rms(prec ) = 0.14261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 2.5454 1.1208 1.1208 0.6565 0.6019 0.6019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78023.36215335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44096212 PAW double counting = 82820.39794307 -82423.89353319 entropy T*S EENTRO = 0.08718235 eigenvalues EBANDS = -5277.28865402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14324882 eV energy without entropy = -846.23043117 energy(sigma->0) = -846.17230960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) : 0.2224946E-01 (-0.1158739E-01) number of electron 560.0000331 magnetization augmentation part 41.6437248 magnetization Broyden mixing: rms(total) = 0.13665E+00 rms(broyden)= 0.13597E+00 rms(prec ) = 0.15598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 2.5497 1.1456 1.1456 0.7699 0.7699 0.4826 0.4826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78030.76814775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.52106274 PAW double counting = 82724.99497284 -82328.46764534 entropy T*S EENTRO = 0.10158829 eigenvalues EBANDS = -5269.97783434 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12099936 eV energy without entropy = -846.22258765 energy(sigma->0) = -846.15486212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.2184695E-01 (-0.4304224E-02) number of electron 560.0000330 magnetization augmentation part 41.6459220 magnetization Broyden mixing: rms(total) = 0.10068E+00 rms(broyden)= 0.99876E-01 rms(prec ) = 0.12955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 2.5473 1.0434 1.0434 1.1474 1.1474 0.5255 0.4812 0.4812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78043.32251860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59139352 PAW double counting = 82544.94321198 -82148.37646945 entropy T*S EENTRO = 0.13369863 eigenvalues EBANDS = -5257.54347268 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09915240 eV energy without entropy = -846.23285104 energy(sigma->0) = -846.14371862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.7341568E-02 (-0.1140254E-01) number of electron 560.0000329 magnetization augmentation part 41.6477467 magnetization Broyden mixing: rms(total) = 0.10721E+00 rms(broyden)= 0.10661E+00 rms(prec ) = 0.12078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 2.5416 1.5519 1.0331 0.8320 0.8320 0.6708 0.4973 0.4973 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78054.71772820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63491285 PAW double counting = 82450.96892224 -82054.38379043 entropy T*S EENTRO = 0.14072531 eigenvalues EBANDS = -5246.20985681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09181084 eV energy without entropy = -846.23253615 energy(sigma->0) = -846.13871928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.7835684E-02 (-0.2841632E-02) number of electron 560.0000330 magnetization augmentation part 41.6380857 magnetization Broyden mixing: rms(total) = 0.97422E-01 rms(broyden)= 0.97171E-01 rms(prec ) = 0.11112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 2.5520 1.9130 1.0184 1.0184 0.7190 0.7190 0.4132 0.4132 0.4070 0.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78066.30213530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.74597170 PAW double counting = 82242.74457630 -81846.12019946 entropy T*S EENTRO = 0.14477768 eigenvalues EBANDS = -5234.77197027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08397515 eV energy without entropy = -846.22875284 energy(sigma->0) = -846.13223438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4173 total energy-change (2. order) : 0.7761855E-02 (-0.2948715E-02) number of electron 560.0000331 magnetization augmentation part 41.6388097 magnetization Broyden mixing: rms(total) = 0.37037E-01 rms(broyden)= 0.35625E-01 rms(prec ) = 0.51246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 2.5774 2.1236 1.0658 1.0658 0.9586 0.8197 0.8197 0.4197 0.4197 0.3499 0.3499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78070.46003930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.80981958 PAW double counting = 82151.24222159 -81754.58846867 entropy T*S EENTRO = 0.13582058 eigenvalues EBANDS = -5230.69057128 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07621330 eV energy without entropy = -846.21203388 energy(sigma->0) = -846.12148682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.4509823E-04 (-0.2286026E-02) number of electron 560.0000330 magnetization augmentation part 41.6433061 magnetization Broyden mixing: rms(total) = 0.44535E-01 rms(broyden)= 0.44378E-01 rms(prec ) = 0.58741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 2.5735 2.5735 1.0715 1.0715 0.7959 0.7959 0.7447 0.7447 0.3942 0.3942 0.4066 0.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78085.03782473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85669688 PAW double counting = 82068.08925242 -81671.39763768 entropy T*S EENTRO = 0.14246028 eigenvalues EBANDS = -5216.20420975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07625840 eV energy without entropy = -846.21871867 energy(sigma->0) = -846.12374516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.2763323E-02 (-0.9467381E-03) number of electron 560.0000330 magnetization augmentation part 41.6422499 magnetization Broyden mixing: rms(total) = 0.18923E-01 rms(broyden)= 0.18621E-01 rms(prec ) = 0.24656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 2.5630 2.5630 0.7742 0.7742 1.1008 1.1008 0.8892 0.8892 0.3931 0.3931 0.4484 0.4484 0.4155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78096.59696719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.91943398 PAW double counting = 81989.32002896 -81592.61009815 entropy T*S EENTRO = 0.14378680 eigenvalues EBANDS = -5204.72468366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07349507 eV energy without entropy = -846.21728187 energy(sigma->0) = -846.12142401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1563258E-02 (-0.5548325E-03) number of electron 560.0000330 magnetization augmentation part 41.6401180 magnetization Broyden mixing: rms(total) = 0.18972E-01 rms(broyden)= 0.18802E-01 rms(prec ) = 0.25555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 2.8007 2.5677 1.1123 1.1123 0.9444 0.9444 0.7859 0.7859 0.7063 0.3946 0.3946 0.4494 0.4197 0.4197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78102.65588952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94606578 PAW double counting = 81999.42931496 -81602.71935787 entropy T*S EENTRO = 0.14631666 eigenvalues EBANDS = -5198.69651253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07505833 eV energy without entropy = -846.22137499 energy(sigma->0) = -846.12383055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.2033020E-02 (-0.2029406E-03) number of electron 560.0000330 magnetization augmentation part 41.6411119 magnetization Broyden mixing: rms(total) = 0.26432E-01 rms(broyden)= 0.26393E-01 rms(prec ) = 0.33766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 3.0306 2.5560 1.2084 1.2084 1.2980 1.1277 0.7549 0.7549 0.8013 0.8013 0.3949 0.3949 0.4332 0.4332 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78109.36493307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96697219 PAW double counting = 81989.65513031 -81592.93589683 entropy T*S EENTRO = 0.14700076 eigenvalues EBANDS = -5192.02036891 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07709135 eV energy without entropy = -846.22409211 energy(sigma->0) = -846.12609160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3687 total energy-change (2. order) :-0.2340524E-02 (-0.3275376E-03) number of electron 560.0000330 magnetization augmentation part 41.6413392 magnetization Broyden mixing: rms(total) = 0.16106E-01 rms(broyden)= 0.15886E-01 rms(prec ) = 0.18980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 3.5928 2.5785 1.8439 1.0558 1.0558 1.0584 0.7597 0.7597 0.8781 0.8781 0.6804 0.3945 0.3945 0.4410 0.4410 0.4196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78116.37789630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.98991643 PAW double counting = 82023.28436420 -81626.56501860 entropy T*S EENTRO = 0.14557193 eigenvalues EBANDS = -5185.03137371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07943187 eV energy without entropy = -846.22500380 energy(sigma->0) = -846.12795585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2543099E-02 (-0.1438233E-03) number of electron 560.0000330 magnetization augmentation part 41.6413754 magnetization Broyden mixing: rms(total) = 0.70313E-02 rms(broyden)= 0.69744E-02 rms(prec ) = 0.85362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 4.2046 2.5661 2.0790 1.1947 1.1212 1.1212 0.9576 0.9576 0.7540 0.7540 0.8558 0.3945 0.3945 0.5367 0.4426 0.4426 0.4237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78122.11322046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00447382 PAW double counting = 82034.52196875 -81637.80301817 entropy T*S EENTRO = 0.14714251 eigenvalues EBANDS = -5179.31432562 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08197497 eV energy without entropy = -846.22911748 energy(sigma->0) = -846.13102248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2061423E-02 (-0.9228636E-04) number of electron 560.0000330 magnetization augmentation part 41.6408937 magnetization Broyden mixing: rms(total) = 0.74827E-02 rms(broyden)= 0.74066E-02 rms(prec ) = 0.87522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 4.7689 2.5355 2.5355 1.0436 1.0436 1.1152 1.0816 1.0816 0.7577 0.7577 0.7772 0.7772 0.3944 0.3944 0.5973 0.4375 0.4375 0.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78125.37699198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01074108 PAW double counting = 82048.15660591 -81651.44087694 entropy T*S EENTRO = 0.14829284 eigenvalues EBANDS = -5176.05681149 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08403640 eV energy without entropy = -846.23232924 energy(sigma->0) = -846.13346734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.1217408E-02 (-0.2171176E-04) number of electron 560.0000330 magnetization augmentation part 41.6404621 magnetization Broyden mixing: rms(total) = 0.76224E-02 rms(broyden)= 0.76149E-02 rms(prec ) = 0.85562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 5.1704 2.6409 2.4772 1.2868 1.2868 1.0582 1.0582 0.9025 0.9025 0.7572 0.7572 0.8870 0.3945 0.3945 0.6556 0.4397 0.4397 0.5268 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78127.02432576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01347015 PAW double counting = 82062.00634240 -81665.29432096 entropy T*S EENTRO = 0.14853828 eigenvalues EBANDS = -5174.40996210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08525380 eV energy without entropy = -846.23379208 energy(sigma->0) = -846.13476656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.5681139E-03 (-0.1291998E-04) number of electron 560.0000330 magnetization augmentation part 41.6404393 magnetization Broyden mixing: rms(total) = 0.42171E-02 rms(broyden)= 0.41959E-02 rms(prec ) = 0.50704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 5.4992 2.6848 2.4761 1.4955 1.4955 0.9739 0.9739 1.0667 1.0667 0.7572 0.7572 0.8226 0.8226 0.3944 0.3944 0.6104 0.4397 0.4397 0.4184 0.5401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78128.00901376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01400109 PAW double counting = 82062.19454687 -81665.48297403 entropy T*S EENTRO = 0.14842051 eigenvalues EBANDS = -5173.42580680 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08582192 eV energy without entropy = -846.23424243 energy(sigma->0) = -846.13529542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2913 total energy-change (2. order) :-0.4620290E-03 (-0.7392735E-05) number of electron 560.0000330 magnetization augmentation part 41.6406120 magnetization Broyden mixing: rms(total) = 0.25137E-02 rms(broyden)= 0.25073E-02 rms(prec ) = 0.31247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 6.4733 2.7751 2.4906 1.6018 1.6018 1.0293 1.0293 0.7582 0.7582 1.0744 1.0744 0.8950 0.8950 0.3944 0.3944 0.7292 0.4397 0.4397 0.6094 0.4186 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78128.57531151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01264306 PAW double counting = 82061.70046935 -81664.98928961 entropy T*S EENTRO = 0.14833112 eigenvalues EBANDS = -5172.85813056 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08628395 eV energy without entropy = -846.23461507 energy(sigma->0) = -846.13572765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.3408279E-03 (-0.5215179E-05) number of electron 560.0000330 magnetization augmentation part 41.6404790 magnetization Broyden mixing: rms(total) = 0.18586E-02 rms(broyden)= 0.18426E-02 rms(prec ) = 0.23236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 6.7869 2.9366 2.5187 1.5222 1.3490 1.3490 1.0255 1.0255 0.7579 0.7579 0.9287 0.9287 1.0144 1.0144 0.3944 0.3944 0.6639 0.6639 0.4397 0.4397 0.4188 0.5288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78129.00936345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01318821 PAW double counting = 82061.89543459 -81665.18475996 entropy T*S EENTRO = 0.14798999 eigenvalues EBANDS = -5172.42411835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08662477 eV energy without entropy = -846.23461476 energy(sigma->0) = -846.13595477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1156890E-03 (-0.2738112E-05) number of electron 560.0000330 magnetization augmentation part 41.6405028 magnetization Broyden mixing: rms(total) = 0.93203E-03 rms(broyden)= 0.91211E-03 rms(prec ) = 0.11069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 7.2966 3.0001 2.5058 1.6987 1.6168 1.6168 1.0502 1.0502 0.7581 0.7581 1.0549 1.0549 0.9185 0.9185 0.9498 0.3944 0.3944 0.4396 0.4396 0.5860 0.5860 0.4190 0.5161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78129.07290346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01291946 PAW double counting = 82062.50589824 -81665.79516705 entropy T*S EENTRO = 0.14803562 eigenvalues EBANDS = -5172.36052747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08674046 eV energy without entropy = -846.23477608 energy(sigma->0) = -846.13608567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1115039E-03 (-0.1503193E-05) number of electron 560.0000330 magnetization augmentation part 41.6405716 magnetization Broyden mixing: rms(total) = 0.10707E-02 rms(broyden)= 0.10623E-02 rms(prec ) = 0.12330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 7.6203 3.5554 2.5729 2.2717 1.4050 1.4050 1.0578 1.0578 0.7580 0.7580 1.1686 0.9693 0.9693 1.0375 1.0375 0.9115 0.3944 0.3944 0.4396 0.4396 0.5733 0.5733 0.4190 0.5038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78129.05897793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01194590 PAW double counting = 82061.37707422 -81664.66582846 entropy T*S EENTRO = 0.14786588 eigenvalues EBANDS = -5172.37393578 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08685197 eV energy without entropy = -846.23471785 energy(sigma->0) = -846.13614060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6004448E-04 (-0.7144109E-06) number of electron 560.0000330 magnetization augmentation part 41.6405645 magnetization Broyden mixing: rms(total) = 0.53122E-03 rms(broyden)= 0.52928E-03 rms(prec ) = 0.60826E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 7.6086 3.5687 2.5924 2.3240 1.5617 1.5617 1.0704 1.0704 1.0426 1.0426 0.7580 0.7580 1.0687 1.0687 0.9150 0.9150 0.7830 0.3944 0.3944 0.4396 0.4396 0.5699 0.5699 0.4190 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78129.09172260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01203469 PAW double counting = 82060.89817456 -81664.18692091 entropy T*S EENTRO = 0.14788791 eigenvalues EBANDS = -5172.34136986 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08691201 eV energy without entropy = -846.23479993 energy(sigma->0) = -846.13620798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.9276773E-05 (-0.2555962E-06) number of electron 560.0000330 magnetization augmentation part 41.6405645 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.75783320 -Hartree energ DENC = -78129.09572171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.01244819 PAW double counting = 82060.71409271 -81664.00290162 entropy T*S EENTRO = 0.14787310 eigenvalues EBANDS = -5172.33771615 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08692129 eV energy without entropy = -846.23479439 energy(sigma->0) = -846.13621232 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57541.19903 57654.72857-69095.35862 -9.24724 312.93470 -181.34828 Hartree 67681.91119 67414.51150-56966.95462 23.11845 305.02453 -83.23956 E(xc) -2610.21181 -2608.20223 -2609.87569 0.84674 -0.06864 -0.41573 Local ************************118170.48812 8.99999 -622.10129 226.03545 n-local -803.30867 -795.16358 -778.14754 -10.11735 -0.93190 -2.66079 augment 337.17144 330.86213 328.74099 -0.22227 0.32377 2.80691 Kinetic 10558.60997 10457.16403 10420.78616 -5.37317 2.69100 42.04557 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9721597 -30.4853161 -46.7240134 8.0051423 -2.1278368 3.2235599 in kB -12.9442977 -21.9567939 -33.6525799 5.7656368 -1.5325567 2.3217421 external PRESSURE = -22.8512238 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.034055 0.029065 0.032508 3.58959 1.21708 7.20073 -0.053996 -0.047643 0.037469 2.96116 0.86904 14.27319 0.027267 -0.080423 0.028998 0.92656 3.88259 3.51145 -0.025615 0.003109 0.099472 0.85831 3.73111 10.84176 -0.164770 0.317615 -0.612486 3.37277 3.62283 5.36114 0.021455 0.006494 0.088829 3.32518 3.41170 12.58987 0.214281 0.349266 0.227836 1.20356 6.15965 8.95365 -0.036258 -0.131657 0.129905 3.64701 6.09212 7.18926 0.042854 0.022267 0.118096 3.12110 5.83121 14.43626 -0.610590 -0.170818 -1.152496 1.05408 8.74028 3.43899 0.014620 0.007257 0.110795 0.80825 8.54511 10.86511 0.264998 -0.092680 -0.046188 3.45220 8.50379 5.35799 0.000269 -0.045044 0.111439 3.31903 8.18943 12.62575 0.001335 -0.120210 -0.103920 6.03615 1.69686 9.06506 0.061274 -0.081192 -0.202902 8.42030 0.97298 7.22532 0.063583 0.004122 0.018064 7.92188 1.18902 14.44737 -0.047494 -0.050740 -0.060658 5.76205 3.60490 3.48479 0.005717 0.024289 0.100108 5.79472 4.14746 10.80471 -0.214630 0.870382 -0.301666 8.20043 3.39586 5.38124 0.031956 -0.010429 0.102201 8.11491 3.44501 12.56176 -0.065835 0.034697 -0.072533 6.10805 6.62384 9.02796 -0.064343 -0.060617 0.141144 8.48264 5.90085 7.15209 -0.020582 0.037830 0.101518 7.94822 6.39756 15.28752 -0.509053 -0.079188 0.002016 5.83325 8.48218 3.46283 -0.005733 0.019043 0.106879 5.69748 9.02149 10.85720 0.401164 -0.669836 0.546150 8.29882 8.29484 5.30974 0.011617 -0.016711 0.135882 8.14595 8.34476 12.77081 -0.067920 -0.001352 -0.090362 9.39703 3.78427 15.24275 0.040630 0.004938 -0.060942 5.30598 2.11144 15.28745 -0.045241 0.478661 0.278082 5.88708 4.84695 16.87354 0.812820 -0.461095 -0.458009 0.64439 0.17696 2.42622 -0.009923 -0.007889 -0.039723 0.74100 0.30869 10.27768 -0.118330 0.014478 -0.081191 2.88448 2.37469 6.29324 -0.007038 0.045289 -0.027910 2.98173 1.83329 12.94910 -0.027412 0.107333 -0.020235 1.45151 2.64674 2.52576 0.007667 0.003484 -0.049645 1.46876 2.72366 9.72716 -0.029727 -0.083944 -0.036160 4.02164 4.79926 6.28100 0.006991 -0.114963 -0.066004 3.45951 4.31314 13.96665 -0.013624 -0.189587 -0.137236 4.47974 3.03892 4.31776 0.061858 -0.021784 -0.059304 4.31661 3.68215 11.26569 -0.570195 -0.686129 1.456040 2.11706 4.27240 4.55941 -0.077547 0.018930 -0.063200 1.88039 3.95865 12.04851 -0.018403 -0.017294 0.083772 2.55190 0.71329 8.35220 0.036104 0.001333 -0.029135 1.47201 0.72446 14.92389 -0.011670 0.015098 0.014673 0.08341 1.43866 7.87971 -0.020159 0.026040 -0.043550 8.73173 2.25271 15.40965 0.014120 0.046897 0.064259 0.44175 5.09899 2.57529 0.006005 -0.000571 -0.026084 0.63773 5.16482 10.10864 -0.225388 0.101526 -0.325164 2.95125 7.26048 6.28911 -0.025876 0.085715 -0.075010 3.65661 6.69839 13.15088 0.013745 0.237823 0.015816 1.56248 7.45987 2.50371 0.003775 -0.017184 -0.042424 1.35048 7.61258 9.66019 -0.035797 0.074310 0.029945 4.05657 9.69745 6.29069 0.015633 -0.066641 -0.050598 3.63254 9.19233 13.86835 -0.014655 0.037234 0.020984 4.59099 7.91576 4.35308 0.067999 0.007387 -0.053002 4.23281 8.50859 11.33557 0.338631 0.185624 -0.353937 2.22236 9.13945 4.50719 -0.074550 0.020668 -0.066151 1.77209 8.44909 12.17525 0.036274 -0.016212 0.056947 2.64685 5.65476 8.40204 0.019350 0.019097 -0.058456 0.22681 6.28753 7.66557 0.004469 0.042639 -0.062410 9.08030 5.30010 15.87358 -0.104638 -0.015201 0.079549 5.38392 9.65427 2.45359 0.029917 -0.017304 -0.036828 5.55520 0.81078 10.34841 0.077772 -0.044987 0.240712 7.91224 1.92803 6.01403 -0.023286 0.069138 -0.035591 7.61965 1.95024 13.02157 0.005572 -0.001405 0.039610 6.28554 2.33641 2.54176 -0.004663 -0.009414 -0.041964 6.36658 3.19261 9.61539 0.060255 -0.058832 0.178960 8.51294 4.36385 6.64820 -0.003651 -0.109239 -0.090952 8.92742 4.18743 13.73203 0.020550 0.013640 0.079694 9.44878 3.23774 4.36018 0.096913 -0.016344 -0.081433 9.16950 3.21020 11.41731 1.207799 -0.290679 -1.803359 6.92645 3.97821 4.56292 -0.072713 0.021888 -0.058629 6.82943 4.25689 12.05497 0.028860 -0.007192 0.055061 7.34095 0.97883 8.43504 -0.091437 0.029748 0.056397 6.50929 0.93688 15.25919 -0.123030 0.193973 0.088287 4.89956 1.84076 7.92183 0.032323 0.013237 0.044122 3.84113 1.44048 15.53343 0.144128 0.047915 0.040694 5.34721 4.79373 2.48188 0.015559 0.011328 -0.056667 5.67529 5.67096 10.26805 -0.181282 0.026656 -0.319828 7.99725 6.80777 5.89551 -0.017699 0.075528 -0.073036 8.05713 7.00514 13.73621 -0.026287 -0.111241 0.187588 6.32564 7.19929 2.52386 0.011213 -0.002837 -0.039501 6.26555 8.12359 9.63228 -0.016806 0.107896 -0.072736 8.61515 9.23336 6.60173 0.006855 -0.078784 -0.068637 8.63010 9.53458 13.90212 0.000150 0.070300 0.063881 9.54610 8.16156 4.28925 0.097936 -0.005795 -0.079028 9.07397 8.10290 11.39116 -0.759311 0.241465 1.768567 7.02883 8.89158 4.49465 -0.087977 0.051953 -0.083909 6.70777 8.85050 12.16616 0.017433 0.010366 0.061111 7.51065 6.08997 8.43386 0.014589 -0.020206 -0.042907 6.52268 5.58106 15.48189 -0.292812 0.234803 0.820151 5.01577 6.66898 7.83504 -0.038703 0.011205 -0.090996 3.88264 6.02555 15.84178 0.013991 1.514780 2.673476 5.49469 3.30051 16.37762 -0.521707 0.416183 0.004517 5.29965 2.67990 13.73646 -0.068223 -0.032066 0.063509 8.09763 7.61659 16.38118 0.025537 -0.026036 0.015306 1.18025 3.55886 15.75015 -0.041070 -0.020060 -0.003568 1.57320 6.32553 14.59370 -0.111962 0.035696 0.065740 7.17216 4.36266 17.82177 0.270334 0.132817 0.327965 4.94585 5.70684 17.99730 0.504994 -0.586969 -0.012943 0.95210 1.12076 2.52247 -0.001017 -0.007409 0.007528 1.89314 2.93082 1.70904 0.006331 -0.011795 0.023776 0.88183 5.99330 2.57623 -0.001411 -0.011542 0.013243 1.99364 7.70856 1.66965 0.000835 -0.008659 0.038962 5.71907 0.84666 2.54068 0.000650 -0.016769 -0.010203 6.66177 2.60193 1.68657 0.001612 -0.006193 0.028592 5.72170 5.71592 2.54705 0.004976 -0.009946 0.010735 6.71525 7.45201 1.67072 0.007907 -0.011522 0.035279 5.98480 2.25614 13.17312 0.001275 -0.014564 -0.003056 0.79399 0.16873 14.49221 -0.044486 -0.025145 -0.025402 7.49711 8.37616 16.28894 0.025938 -0.019568 -0.014056 1.42859 2.61003 15.77298 -0.000802 0.025843 -0.010274 1.07447 6.00439 15.36970 -0.069569 0.040870 -0.014808 7.93025 4.94995 17.97931 -0.140694 0.089619 -0.079175 5.23357 5.55975 18.93465 -0.023985 -0.014634 -0.917742 3.59293 6.65804 16.62266 0.734965 -1.832613 -2.276919 ----------------------------------------------------------------------------------- total drift: 0.012893 -0.002446 0.048628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0869212890 eV energy without entropy= -846.2347943904 energy(sigma->0) = -846.13621232 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.504 2.122 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.604 0.918 0.464 1.986 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.996 0.511 2.138 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.974 0.508 2.102 14 0.626 0.994 0.522 2.143 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 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.035 0.560 2.232 22 0.619 0.988 0.526 2.133 23 0.621 0.989 0.524 2.133 24 0.616 0.924 0.449 1.989 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.600 0.894 0.435 1.928 29 0.622 0.949 0.467 2.038 30 0.622 0.959 0.481 2.062 31 0.604 0.881 0.414 1.898 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.235 2.990 0.006 4.231 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.237 3.004 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.960 0.006 4.202 48 1.238 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.986 0.006 4.231 52 1.238 2.971 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.950 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 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 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.237 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.948 0.007 4.196 77 1.231 3.006 0.005 4.242 78 1.243 2.971 0.007 4.221 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.950 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.244 92 1.240 2.945 0.006 4.191 93 1.230 3.008 0.005 4.243 94 1.237 2.954 0.008 4.199 95 1.227 2.983 0.004 4.213 96 1.247 2.977 0.011 4.234 97 1.243 2.953 0.011 4.207 98 1.246 2.954 0.011 4.212 99 1.245 2.963 0.011 4.218 100 1.245 2.949 0.010 4.204 101 1.248 2.917 0.010 4.175 102 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 0.154 111 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 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.159 116 0.148 0.005 0.000 0.154 117 0.130 0.004 0.000 0.134 -------------------------------------------------- tot 108.09 239.09 16.03 363.21 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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): 1076.861 User time (sec): 866.754 System time (sec): 210.107 Elapsed time (sec): 1077.411 Maximum memory used (kb): 948332. Average memory used (kb): N/A Minor page faults: 339809 Major page faults: 0 Voluntary context switches: 25956