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 2025.07.01 06:33:29 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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.351 0.537- 39 1.64 43 1.64 35 1.66 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 0.318 0.598 0.615- 94 1.62 39 1.63 51 1.64 99 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 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67 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 68 1.63 74 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 0.813 0.657 0.653- 97 1.63 92 1.64 82 1.66 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.543 0.221 0.653- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.607 0.496 0.720- 95 1.64 92 1.67 100 1.67 101 1.67 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 0.305 0.190 0.553- 3 1.64 7 1.66 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.442 0.596- 10 1.63 7 1.64 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 0.407 0.515- 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 0.232 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 0.376 0.689 0.562- 14 1.61 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.944 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 0.866 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 0.926 0.542 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 0.666 0.102 0.652- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.149 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 0.718 0.587- 28 1.66 24 1.66 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.885 0.979 0.594- 17 1.67 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.67 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.666 0.580 0.663- 24 1.64 31 1.67 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.675- 117 0.98 10 1.62 95 0.553 0.345 0.698- 30 1.62 31 1.64 96 0.543 0.275 0.586- 110 0.98 30 1.65 97 0.831 0.781 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.672- 113 0.98 29 1.63 99 0.159 0.649 0.623- 114 0.98 10 1.64 100 0.734 0.451 0.764- 115 0.97 31 1.67 101 0.505 0.582 0.765- 116 0.97 31 1.67 102 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 0.613 0.231 0.562- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.770 0.859 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.516 0.768- 100 0.97 116 0.535 0.573 0.805- 101 0.97 117 0.369 0.672 0.707- 94 0.98 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 0.304610620 0.089695260 0.609555060 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.342718570 0.351341990 0.537490840 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.318498270 0.598147210 0.615425690 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340593260 0.841096080 0.538700880 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811500700 0.122572560 0.617048070 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832971740 0.353756360 0.536204780 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812653210 0.657183140 0.652944120 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835616800 0.855304340 0.545397880 0.964304940 0.388628320 0.650606530 0.542627430 0.220785980 0.652560190 0.607258700 0.495527400 0.720257020 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305253200 0.189687770 0.553158340 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355440890 0.442190010 0.596171550 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.193088110 0.406636450 0.514531750 0.261885800 0.073200270 0.356510000 0.151304320 0.073897940 0.636961850 0.008559350 0.147641230 0.336342060 0.895750100 0.231517000 0.658077560 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375875810 0.688975120 0.561621510 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372854610 0.944292170 0.591809910 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181534250 0.866444990 0.519667650 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925898840 0.542059890 0.678023040 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781996330 0.200461950 0.556020380 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916380770 0.429741660 0.586182740 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700903860 0.437164700 0.514721440 0.753356380 0.100451130 0.360046030 0.666386650 0.102345210 0.652224360 0.502812360 0.188906410 0.338139770 0.394783170 0.148673870 0.663067010 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825723920 0.717998180 0.586966170 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.884758000 0.978708740 0.593747620 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688373850 0.908240010 0.519514580 0.770772090 0.624976230 0.359995680 0.665616670 0.580143510 0.663458020 0.514737690 0.684396840 0.334435130 0.401685010 0.616184000 0.674577670 0.553214970 0.344759800 0.698213440 0.543043940 0.275114000 0.586072540 0.830835330 0.781278050 0.699253830 0.121013640 0.365704610 0.672392430 0.159226280 0.649400440 0.623344020 0.734490980 0.451343900 0.764062000 0.505303990 0.581594780 0.765304520 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 0.613331180 0.230676570 0.562435770 0.081359590 0.016825220 0.618646440 0.769660800 0.859001540 0.695310900 0.146952730 0.268386670 0.673422160 0.109476710 0.616648380 0.656876900 0.809523770 0.516259120 0.767628270 0.535133240 0.573269830 0.804829280 0.369395530 0.671703920 0.706857720 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 0.30461062 0.08969526 0.60955506 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34271857 0.35134199 0.53749084 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31849827 0.59814721 0.61542569 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34059326 0.84109608 0.53870088 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81150070 0.12257256 0.61704807 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83297174 0.35375636 0.53620478 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81265321 0.65718314 0.65294412 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83561680 0.85530434 0.54539788 0.96430494 0.38862832 0.65060653 0.54262743 0.22078598 0.65256019 0.60725870 0.49552740 0.72025702 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30525320 0.18968777 0.55315834 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35544089 0.44219001 0.59617155 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19308811 0.40663645 0.51453175 0.26188580 0.07320027 0.35651000 0.15130432 0.07389794 0.63696185 0.00855935 0.14764123 0.33634206 0.89575010 0.23151700 0.65807756 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37587581 0.68897512 0.56162151 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37285461 0.94429217 0.59180991 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18153425 0.86644499 0.51966765 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92589884 0.54205989 0.67802304 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78199633 0.20046195 0.55602038 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91638077 0.42974166 0.58618274 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70090386 0.43716470 0.51472144 0.75335638 0.10045113 0.36004603 0.66638665 0.10234521 0.65222436 0.50281236 0.18890641 0.33813977 0.39478317 0.14867387 0.66306701 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82572392 0.71799818 0.58696617 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88475800 0.97870874 0.59374762 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68837385 0.90824001 0.51951458 0.77077209 0.62497623 0.35999568 0.66561667 0.58014351 0.66345802 0.51473769 0.68439684 0.33443513 0.40168501 0.61618400 0.67457767 0.55321497 0.34475980 0.69821344 0.54304394 0.27511400 0.58607254 0.83083533 0.78127805 0.69925383 0.12101364 0.36570461 0.67239243 0.15922628 0.64940044 0.62334402 0.73449098 0.45134390 0.76406200 0.50530399 0.58159478 0.76530452 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 0.61333118 0.23067657 0.56243577 0.08135959 0.01682522 0.61864644 0.76966080 0.85900154 0.69531090 0.14695273 0.26838667 0.67342216 0.10947671 0.61664838 0.65687690 0.80952377 0.51625912 0.76762827 0.53513324 0.57326983 0.80482928 0.36939553 0.67170392 0.70685772 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96822336 0.87401932 14.28046089 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33955942 3.42358878 12.59216340 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.10354906 5.82853782 14.41799613 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31884972 8.19590935 12.62051183 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90752250 1.19438625 14.45600473 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11674319 3.44711517 12.56203400 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91875293 6.40380281 15.29696590 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14251750 8.33435919 12.77740701 9.39649591 3.78691871 15.24220159 5.28753532 2.15140924 15.28797131 5.91732310 4.82857755 16.87395098 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97448486 1.84837833 12.95921658 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46352977 4.30884096 13.96691630 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.88151233 3.96239569 12.05428519 2.55189904 0.71328685 8.35220220 1.47435771 0.72008517 14.92253839 0.08340505 1.43866339 7.87971415 8.72847561 2.25597573 15.41723049 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.66265417 6.71359404 13.15748902 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63321463 9.20148508 13.86473319 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76892782 8.44291724 12.17460741 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.02225458 5.28200503 15.88450681 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.62002248 1.95336539 13.02626754 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92950746 4.18754025 13.73290165 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82983150 4.25987273 12.05872919 7.34094564 0.97882796 8.43504318 6.49348476 0.99728448 15.28010359 4.89956454 1.84076451 7.92183033 3.84689354 1.44872576 15.53412173 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04611811 6.99640403 13.75125560 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62136507 9.53685115 13.91012924 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70773507 8.85018129 12.17102134 7.51064989 6.08996838 8.43386359 6.48598183 5.65310401 15.54328219 5.01576877 6.66898182 7.83503921 3.91414728 6.00429407 15.80378979 5.39070370 3.35944981 16.35752104 5.29159393 2.68079885 13.73031992 8.09592532 7.61302333 16.38189497 1.17919563 3.56354275 15.75259468 1.55155182 6.32796570 14.60350423 7.15711515 4.39803939 17.90020004 4.92384378 5.66724565 17.92930940 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 5.97649528 2.24778631 13.17656524 0.79279388 0.16395033 14.49345083 7.49982113 8.37038589 16.28952127 1.43195443 2.61524560 15.77671887 1.06677609 6.00881914 15.38910181 7.88825866 5.03059407 17.98374947 5.21450953 5.58612467 18.85528283 3.59950825 6.54529794 16.56003647 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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) : 0.4236093E+04 (-0.2386183E+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 = 46087.91494128 -Hartree energ DENC = -76195.78051156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89881471 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00287512 eigenvalues EBANDS = -1929.00265111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.09338485 eV energy without entropy = 4236.09050973 energy(sigma->0) = 4236.09242648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) :-0.4664328E+04 (-0.4565100E+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 = 46087.91494128 -Hartree energ DENC = -76195.78051156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89881471 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00982170 eigenvalues EBANDS = -6593.33731061 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.23432806 eV energy without entropy = -428.24414976 energy(sigma->0) = -428.23760196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5145975E+03 (-0.5124003E+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 = 46087.91494128 -Hartree energ DENC = -76195.78051156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89881471 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11724812 eigenvalues EBANDS = -7108.04226261 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.83185364 eV energy without entropy = -942.94910176 energy(sigma->0) = -942.87093635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225819E+02 (-0.1221303E+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 = 46087.91494128 -Hartree energ DENC = -76195.78051156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89881471 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.12585241 eigenvalues EBANDS = -7120.30905966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.09004640 eV energy without entropy = -955.21589882 energy(sigma->0) = -955.13199721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4031911E+00 (-0.4026615E+00) number of electron 560.0000513 magnetization augmentation part 51.8858959 magnetization Broyden mixing: rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01 rms(prec ) = 0.84332E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -76195.78051156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89881471 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.12394951 eigenvalues EBANDS = -7120.71034784 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.49323748 eV energy without entropy = -955.61718699 energy(sigma->0) = -955.53455398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1080129E+03 (-0.4709102E+02) number of electron 560.0000428 magnetization augmentation part 42.2473763 magnetization Broyden mixing: rms(total) = 0.37613E+01 rms(broyden)= 0.37589E+01 rms(prec ) = 0.37951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -77522.52468308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.72595722 PAW double counting = 45874.65975158 -45478.02287979 entropy T*S EENTRO = 0.09681214 eigenvalues EBANDS = -5746.04740273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.48033239 eV energy without entropy = -847.57714453 energy(sigma->0) = -847.51260311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5832972E+00 (-0.1475232E+01) number of electron 560.0000425 magnetization augmentation part 41.5608971 magnetization Broyden mixing: rms(total) = 0.14767E+01 rms(broyden)= 0.14765E+01 rms(prec ) = 0.15059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 1.2634 1.3048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -77742.16695325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.85105437 PAW double counting = 65441.13834353 -65044.18344685 entropy T*S EENTRO = 0.10469767 eigenvalues EBANDS = -5537.27284291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89703517 eV energy without entropy = -847.00173284 energy(sigma->0) = -846.93193440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.3300126E+00 (-0.1333902E+00) number of electron 560.0000427 magnetization augmentation part 41.7488735 magnetization Broyden mixing: rms(total) = 0.61042E+00 rms(broyden)= 0.61027E+00 rms(prec ) = 0.63070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 1.0699 1.0699 2.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -77842.61839482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.93694709 PAW double counting = 75811.28635985 -75414.33939278 entropy T*S EENTRO = 0.07926986 eigenvalues EBANDS = -5440.54392409 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56702262 eV energy without entropy = -846.64629248 energy(sigma->0) = -846.59344591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.5777979E-01 (-0.8921341E-01) number of electron 560.0000428 magnetization augmentation part 41.7370776 magnetization Broyden mixing: rms(total) = 0.13951E+00 rms(broyden)= 0.13935E+00 rms(prec ) = 0.15455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 2.5056 1.1329 1.1329 0.7899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -77958.15146058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.83680790 PAW double counting = 82743.39266045 -82346.90712777 entropy T*S EENTRO = 0.02235016 eigenvalues EBANDS = -5329.33458527 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50924283 eV energy without entropy = -846.53159299 energy(sigma->0) = -846.51669288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3949884E-01 (-0.2035330E-01) number of electron 560.0000429 magnetization augmentation part 41.6750206 magnetization Broyden mixing: rms(total) = 0.13145E+00 rms(broyden)= 0.13128E+00 rms(prec ) = 0.14633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 2.5364 1.1518 1.1518 0.7869 0.7869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -77996.92557951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10111986 PAW double counting = 83346.13184929 -82949.75869552 entropy T*S EENTRO = 0.07179460 eigenvalues EBANDS = -5291.72234498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46974399 eV energy without entropy = -846.54153859 energy(sigma->0) = -846.49367552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.1711296E-01 (-0.1309294E-01) number of electron 560.0000427 magnetization augmentation part 41.6815887 magnetization Broyden mixing: rms(total) = 0.15186E+00 rms(broyden)= 0.15126E+00 rms(prec ) = 0.17019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 2.5347 1.2290 1.1079 0.8173 0.8173 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78009.76372411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24475541 PAW double counting = 83154.65007260 -82758.21833466 entropy T*S EENTRO = 0.11591293 eigenvalues EBANDS = -5279.11342548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45263103 eV energy without entropy = -846.56854396 energy(sigma->0) = -846.49126868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.2216932E-01 (-0.3752708E-02) number of electron 560.0000427 magnetization augmentation part 41.6759083 magnetization Broyden mixing: rms(total) = 0.80055E-01 rms(broyden)= 0.79696E-01 rms(prec ) = 0.90031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 2.5553 1.2952 1.1025 0.7667 0.7667 0.7112 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78014.74098187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30161148 PAW double counting = 83027.26451734 -82630.81546872 entropy T*S EENTRO = 0.12445363 eigenvalues EBANDS = -5274.19670585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43046171 eV energy without entropy = -846.55491534 energy(sigma->0) = -846.47194625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) :-0.4022218E-02 (-0.5950131E-02) number of electron 560.0000429 magnetization augmentation part 41.6707459 magnetization Broyden mixing: rms(total) = 0.10287E+00 rms(broyden)= 0.10229E+00 rms(prec ) = 0.12046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0391 2.5641 1.5625 1.0554 0.9173 0.9173 0.7473 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78019.83356164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40651045 PAW double counting = 82954.41881134 -82557.96037949 entropy T*S EENTRO = 0.11996128 eigenvalues EBANDS = -5269.21793814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43448393 eV energy without entropy = -846.55444520 energy(sigma->0) = -846.47447102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3777 total energy-change (2. order) : 0.1049688E-01 (-0.3196224E-02) number of electron 560.0000427 magnetization augmentation part 41.6705772 magnetization Broyden mixing: rms(total) = 0.62143E-01 rms(broyden)= 0.61390E-01 rms(prec ) = 0.73903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0250 2.5449 1.9935 0.9726 0.9726 0.7720 0.7720 0.7276 0.2351 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78033.43550938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49503893 PAW double counting = 82708.46989820 -82311.96579651 entropy T*S EENTRO = 0.13202193 eigenvalues EBANDS = -5255.75175249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42398705 eV energy without entropy = -846.55600898 energy(sigma->0) = -846.46799436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.6470509E-03 (-0.2613775E-02) number of electron 560.0000426 magnetization augmentation part 41.6675113 magnetization Broyden mixing: rms(total) = 0.61598E-01 rms(broyden)= 0.61222E-01 rms(prec ) = 0.73141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0097 2.5583 2.1802 0.9917 0.9917 0.9349 0.8010 0.8010 0.3466 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78044.85849709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56989002 PAW double counting = 82502.54446436 -82106.00892728 entropy T*S EENTRO = 0.13643423 eigenvalues EBANDS = -5244.43881652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42334000 eV energy without entropy = -846.55977423 energy(sigma->0) = -846.46881808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.3906053E-02 (-0.1035599E-02) number of electron 560.0000426 magnetization augmentation part 41.6695374 magnetization Broyden mixing: rms(total) = 0.46557E-01 rms(broyden)= 0.46336E-01 rms(prec ) = 0.57380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 2.5960 2.5960 1.0638 1.0638 0.9035 0.9035 0.8214 0.3713 0.3713 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78051.81454511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60081121 PAW double counting = 82421.22821146 -82024.66632330 entropy T*S EENTRO = 0.13759271 eigenvalues EBANDS = -5237.53729319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41943394 eV energy without entropy = -846.55702666 energy(sigma->0) = -846.46529818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) : 0.1143295E-02 (-0.9472562E-03) number of electron 560.0000426 magnetization augmentation part 41.6690971 magnetization Broyden mixing: rms(total) = 0.36545E-01 rms(broyden)= 0.36375E-01 rms(prec ) = 0.44242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0035 2.7138 2.5455 1.1056 1.1056 0.9093 0.9093 0.8099 0.6958 0.4770 0.2949 0.2374 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78063.22925910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65342444 PAW double counting = 82289.87521453 -81893.28578486 entropy T*S EENTRO = 0.14009819 eigenvalues EBANDS = -5226.20409612 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41829065 eV energy without entropy = -846.55838884 energy(sigma->0) = -846.46499005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2280867E-03 (-0.3578065E-03) number of electron 560.0000427 magnetization augmentation part 41.6703928 magnetization Broyden mixing: rms(total) = 0.14172E-01 rms(broyden)= 0.13935E-01 rms(prec ) = 0.19344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0262 2.8848 2.5594 1.1305 1.1305 1.0741 1.0741 0.8519 0.8519 0.4973 0.4973 0.3129 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78069.77636593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67537136 PAW double counting = 82302.54344082 -81905.94532313 entropy T*S EENTRO = 0.13948590 eigenvalues EBANDS = -5219.68678385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41806256 eV energy without entropy = -846.55754846 energy(sigma->0) = -846.46455786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2943068E-02 (-0.3548627E-03) number of electron 560.0000427 magnetization augmentation part 41.6706300 magnetization Broyden mixing: rms(total) = 0.13287E-01 rms(broyden)= 0.13198E-01 rms(prec ) = 0.16892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0735 3.2213 2.5733 1.8248 1.0934 1.0934 1.0283 0.8886 0.8886 0.6016 0.6016 0.4252 0.3124 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78080.10380763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71199688 PAW double counting = 82315.26561567 -81918.66322606 entropy T*S EENTRO = 0.14044442 eigenvalues EBANDS = -5209.40414118 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42100563 eV energy without entropy = -846.56145005 energy(sigma->0) = -846.46782044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.3547221E-02 (-0.1577972E-03) number of electron 560.0000427 magnetization augmentation part 41.6699013 magnetization Broyden mixing: rms(total) = 0.12775E-01 rms(broyden)= 0.12758E-01 rms(prec ) = 0.14915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1285 3.7992 2.6104 1.9169 1.2155 1.1911 1.1911 0.8641 0.8641 0.7456 0.7456 0.5369 0.4596 0.3106 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78088.75282956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74032175 PAW double counting = 82341.33414311 -81944.73340084 entropy T*S EENTRO = 0.14235204 eigenvalues EBANDS = -5200.78725162 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42455285 eV energy without entropy = -846.56690490 energy(sigma->0) = -846.47200353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2515580E-02 (-0.1459303E-03) number of electron 560.0000427 magnetization augmentation part 41.6694089 magnetization Broyden mixing: rms(total) = 0.85219E-02 rms(broyden)= 0.84514E-02 rms(prec ) = 0.98960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 4.2125 2.5791 2.1610 1.2246 1.2246 1.1527 0.8791 0.8791 0.8377 0.7002 0.7002 0.5081 0.4696 0.3109 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78093.44588339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75115850 PAW double counting = 82352.38468568 -81955.78652095 entropy T*S EENTRO = 0.14365101 eigenvalues EBANDS = -5196.10627156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42706843 eV energy without entropy = -846.57071944 energy(sigma->0) = -846.47495210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1166044E-02 (-0.2589125E-04) number of electron 560.0000427 magnetization augmentation part 41.6696933 magnetization Broyden mixing: rms(total) = 0.65444E-02 rms(broyden)= 0.65405E-02 rms(prec ) = 0.76251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 4.5357 2.6036 2.3349 1.2946 1.2946 1.1624 0.8999 0.8999 0.9213 0.8081 0.8081 0.6510 0.5747 0.4566 0.3108 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78095.17863161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75272375 PAW double counting = 82366.62695534 -81970.02973213 entropy T*S EENTRO = 0.14338384 eigenvalues EBANDS = -5194.37504595 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42823448 eV energy without entropy = -846.57161832 energy(sigma->0) = -846.47602909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.1088790E-02 (-0.2111315E-04) number of electron 560.0000427 magnetization augmentation part 41.6694719 magnetization Broyden mixing: rms(total) = 0.29948E-02 rms(broyden)= 0.29784E-02 rms(prec ) = 0.36758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2309 5.3430 2.5949 2.4492 1.4099 1.2687 1.2687 0.9457 0.9457 0.9524 0.8880 0.8880 0.7157 0.7157 0.5180 0.4644 0.2382 0.2382 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78096.67182142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75396442 PAW double counting = 82378.20228105 -81981.60682824 entropy T*S EENTRO = 0.14312022 eigenvalues EBANDS = -5192.88215156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42932327 eV energy without entropy = -846.57244348 energy(sigma->0) = -846.47703000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.8566603E-03 (-0.7944993E-05) number of electron 560.0000427 magnetization augmentation part 41.6695533 magnetization Broyden mixing: rms(total) = 0.17379E-02 rms(broyden)= 0.17238E-02 rms(prec ) = 0.21488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 6.0828 2.5540 2.5540 1.8095 1.0714 1.0714 1.1983 1.1983 1.0609 0.8931 0.8931 0.7632 0.7632 0.6422 0.5313 0.4614 0.2382 0.2382 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78097.88438175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75498058 PAW double counting = 82382.35967901 -81985.76482290 entropy T*S EENTRO = 0.14309788 eigenvalues EBANDS = -5191.67084503 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43017993 eV energy without entropy = -846.57327781 energy(sigma->0) = -846.47787922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.5019757E-03 (-0.2599069E-05) number of electron 560.0000427 magnetization augmentation part 41.6694550 magnetization Broyden mixing: rms(total) = 0.15961E-02 rms(broyden)= 0.15933E-02 rms(prec ) = 0.20062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 6.7379 2.9206 2.5408 1.9844 1.5643 1.1214 1.1214 1.0511 1.0511 0.9064 0.9064 0.8006 0.8006 0.8216 0.6561 0.5290 0.4617 0.2382 0.2382 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78098.58150992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75603082 PAW double counting = 82382.93971708 -81986.34539358 entropy T*S EENTRO = 0.14305438 eigenvalues EBANDS = -5190.97469294 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43068190 eV energy without entropy = -846.57373628 energy(sigma->0) = -846.47836669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2843608E-03 (-0.1811234E-05) number of electron 560.0000427 magnetization augmentation part 41.6694142 magnetization Broyden mixing: rms(total) = 0.10021E-02 rms(broyden)= 0.99361E-03 rms(prec ) = 0.11524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 7.2802 3.0730 2.5745 2.0202 2.0202 1.1675 1.1675 0.8994 0.8994 1.0925 1.0925 0.8143 0.8143 0.8370 0.8370 0.6742 0.5272 0.4619 0.2382 0.2382 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78098.83734367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75552724 PAW double counting = 82383.28690966 -81986.69291663 entropy T*S EENTRO = 0.14283894 eigenvalues EBANDS = -5190.71809407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43096626 eV energy without entropy = -846.57380520 energy(sigma->0) = -846.47857924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9942159E-04 (-0.1294167E-05) number of electron 560.0000427 magnetization augmentation part 41.6694253 magnetization Broyden mixing: rms(total) = 0.99194E-03 rms(broyden)= 0.99035E-03 rms(prec ) = 0.11103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 7.4479 3.2834 2.5486 2.1701 2.1701 1.2396 1.2396 1.1009 1.1009 0.8945 0.8945 0.8308 0.8308 0.8591 0.7270 0.7270 0.6069 0.5319 0.4616 0.2382 0.2382 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78098.98235628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75562231 PAW double counting = 82382.65277072 -81986.05861868 entropy T*S EENTRO = 0.14282917 eigenvalues EBANDS = -5190.57342520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43106568 eV energy without entropy = -846.57389486 energy(sigma->0) = -846.47867541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3559837E-04 (-0.3540222E-06) number of electron 560.0000427 magnetization augmentation part 41.6694199 magnetization Broyden mixing: rms(total) = 0.89350E-03 rms(broyden)= 0.89329E-03 rms(prec ) = 0.10100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 7.5067 3.3069 2.5533 2.4078 2.4078 1.2976 1.2976 1.0838 1.0838 0.9061 0.9061 0.9311 0.9311 0.7987 0.7987 0.8207 0.8207 0.6618 0.5278 0.4618 0.2382 0.2382 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78098.98254620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75542637 PAW double counting = 82382.53206469 -81985.93800983 entropy T*S EENTRO = 0.14280308 eigenvalues EBANDS = -5190.57295167 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43110128 eV energy without entropy = -846.57390436 energy(sigma->0) = -846.47870231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2182060E-04 (-0.3747348E-06) number of electron 560.0000427 magnetization augmentation part 41.6694023 magnetization Broyden mixing: rms(total) = 0.28552E-03 rms(broyden)= 0.28009E-03 rms(prec ) = 0.32311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 7.7898 3.7965 2.6314 2.3231 2.0266 2.0266 1.1491 1.1491 1.1392 1.1392 0.9063 0.9063 0.9745 0.8512 0.8512 0.8582 0.8582 0.7468 0.6514 0.5282 0.4618 0.2382 0.2382 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78098.99674859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75563467 PAW double counting = 82381.64279300 -81985.04862816 entropy T*S EENTRO = 0.14284257 eigenvalues EBANDS = -5190.55912887 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43112310 eV energy without entropy = -846.57396567 energy(sigma->0) = -846.47873729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1505188E-04 (-0.2289892E-06) number of electron 560.0000427 magnetization augmentation part 41.6694022 magnetization Broyden mixing: rms(total) = 0.31988E-03 rms(broyden)= 0.31706E-03 rms(prec ) = 0.35912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 7.8260 3.9376 2.5473 2.5473 2.4574 1.5724 1.5724 1.2073 1.2073 1.0318 1.0318 0.9097 0.9097 0.8346 0.8346 0.9254 0.9254 0.7881 0.7881 0.6505 0.5282 0.4618 0.2382 0.2382 0.3108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78098.99537790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75566789 PAW double counting = 82380.89804648 -81984.30378341 entropy T*S EENTRO = 0.14283662 eigenvalues EBANDS = -5190.56064012 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43113815 eV energy without entropy = -846.57397478 energy(sigma->0) = -846.47875036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3097899E-05 (-0.9101701E-07) number of electron 560.0000427 magnetization augmentation part 41.6694022 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.91494128 -Hartree energ DENC = -78098.98878738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75573084 PAW double counting = 82380.83508659 -81984.24081307 entropy T*S EENTRO = 0.14280604 eigenvalues EBANDS = -5190.56727656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43114125 eV energy without entropy = -846.57394730 energy(sigma->0) = -846.47874327 -------------------------------------------------------------------------------------------------------- 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 57514.35813 57561.68889-68988.32080 0.30114 291.24107 -173.02176 Hartree 67635.44255 67319.45104-56855.93601 25.77254 290.83058 -62.59518 E(xc) -2611.04354 -2609.11708 -2610.74985 0.82911 -0.11678 -0.41786 Local ************************117954.93006 -2.17803 -586.40001 193.48589 n-local -803.38398 -795.39553 -778.09090 -9.35287 -1.19331 -3.21231 augment 337.23885 331.03813 328.69447 -0.33708 0.42863 2.96112 Kinetic 10562.03124 10462.79895 10423.97581 -7.31613 4.99284 44.62628 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.0715448 -26.5647336 -41.9000362 7.7186803 -0.2169894 1.8261862 in kB -11.5753957 -19.1330272 -30.1781506 5.5593149 -0.1562848 1.3152953 external PRESSURE = -20.2955245 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.040300 0.040501 0.019282 3.58959 1.21708 7.20073 -0.072783 -0.052358 0.017602 2.96822 0.87402 14.28046 -0.208694 -0.003886 -0.091099 0.92656 3.88259 3.51145 -0.030737 -0.000180 0.084371 0.85831 3.73111 10.84176 -0.003483 0.332426 -0.468574 3.37277 3.62283 5.36114 0.016806 0.009411 0.060537 3.33956 3.42359 12.59216 -0.207740 0.030413 0.202935 1.20356 6.15965 8.95365 -0.046951 -0.120326 0.091823 3.64701 6.09212 7.18926 0.015656 0.010737 0.107186 3.10355 5.82854 14.41800 -0.349572 -0.127161 -0.522786 1.05408 8.74028 3.43899 0.010181 0.003159 0.094013 0.80825 8.54511 10.86511 0.241620 -0.097578 -0.103965 3.45220 8.50379 5.35799 -0.002785 -0.042889 0.079451 3.31885 8.19591 12.62051 -0.079606 -0.042837 0.158272 6.03615 1.69686 9.06506 0.072766 -0.092944 -0.244808 8.42030 0.97298 7.22532 0.081979 -0.001569 -0.017383 7.90752 1.19439 14.45600 0.140711 0.034849 -0.025723 5.76205 3.60490 3.48479 0.013496 0.024438 0.079925 5.79472 4.14746 10.80471 -0.119362 0.882845 -0.269597 8.20043 3.39586 5.38124 0.036116 0.003371 0.094503 8.11674 3.44712 12.56203 -0.064197 -0.014351 -0.014177 6.10805 6.62384 9.02796 -0.038359 -0.074067 0.080528 8.48264 5.90085 7.15209 0.007792 0.029098 0.077318 7.91875 6.40380 15.29697 -0.125031 -0.143646 0.076789 5.83325 8.48218 3.46283 0.002012 0.018173 0.086790 5.69748 9.02149 10.85720 0.453028 -0.668030 0.589891 8.29882 8.29484 5.30974 0.012309 -0.014580 0.121849 8.14252 8.33436 12.77741 -0.025404 0.146012 -0.071669 9.39650 3.78692 15.24220 -0.025538 -0.095096 0.062850 5.28754 2.15141 15.28797 -0.113086 0.283226 0.238645 5.91732 4.82858 16.87395 0.059948 0.066720 0.044549 0.64439 0.17696 2.42622 -0.009700 -0.009148 -0.033599 0.74100 0.30869 10.27768 -0.118460 0.003390 -0.066997 2.88448 2.37469 6.29324 -0.002980 0.038321 -0.015903 2.97448 1.84838 12.95922 0.029458 0.015457 -0.026674 1.45151 2.64674 2.52576 0.007418 0.006256 -0.043424 1.46876 2.72366 9.72716 -0.028686 -0.079595 -0.023172 4.02164 4.79926 6.28100 0.012082 -0.106367 -0.055529 3.46353 4.30884 13.96692 -0.076935 0.015130 -0.194912 4.47974 3.03892 4.31776 0.053501 -0.022633 -0.047222 4.31661 3.68215 11.26569 -0.437073 -0.627485 1.316405 2.11706 4.27240 4.55941 -0.068094 0.017951 -0.050783 1.88151 3.96240 12.05429 -0.033444 -0.032842 -0.068849 2.55190 0.71329 8.35220 0.042546 0.000205 -0.025431 1.47436 0.72009 14.92254 -0.020423 0.014758 0.016290 0.08341 1.43866 7.87971 -0.021521 0.025031 -0.031929 8.72848 2.25598 15.41723 0.025061 0.049609 -0.003038 0.44175 5.09899 2.57529 0.006569 -0.002189 -0.019642 0.63773 5.16482 10.10864 -0.230915 0.096758 -0.313359 2.95125 7.26048 6.28911 -0.021059 0.081791 -0.064413 3.66265 6.71359 13.15749 -0.130627 0.068843 -0.093089 1.56248 7.45987 2.50371 0.003412 -0.014034 -0.035712 1.35048 7.61258 9.66019 -0.037543 0.082131 0.036442 4.05657 9.69745 6.29069 0.019016 -0.059653 -0.037763 3.63321 9.20149 13.86473 0.036772 -0.059228 -0.106093 4.59099 7.91576 4.35308 0.058958 0.007212 -0.039934 4.23281 8.50859 11.33557 0.425138 0.235019 -0.496226 2.22236 9.13945 4.50719 -0.065378 0.020251 -0.052575 1.76893 8.44292 12.17461 0.091833 0.012286 0.089990 2.64685 5.65476 8.40204 0.030375 0.019723 -0.053330 0.22681 6.28753 7.66557 0.003619 0.040626 -0.048864 9.02225 5.28201 15.88451 0.144664 -0.102557 0.062025 5.38392 9.65427 2.45359 0.028520 -0.019453 -0.029272 5.55520 0.81078 10.34841 0.077719 -0.058673 0.262749 7.91224 1.92803 6.01403 -0.025308 0.060022 -0.023170 7.62002 1.95337 13.02627 -0.048814 0.009580 0.016455 6.28554 2.33641 2.54176 -0.006568 -0.007193 -0.034967 6.36658 3.19261 9.61539 0.054013 -0.040739 0.209095 8.51294 4.36385 6.64820 -0.009877 -0.108054 -0.087051 8.92951 4.18754 13.73290 0.019952 0.030232 -0.033978 9.44878 3.23774 4.36018 0.094450 -0.018174 -0.077509 9.16950 3.21020 11.41731 1.203006 -0.293214 -1.820461 6.92645 3.97821 4.56292 -0.073020 0.020756 -0.050794 6.82983 4.25987 12.05873 -0.037785 -0.006813 -0.026037 7.34095 0.97883 8.43504 -0.112503 0.034320 0.078920 6.49348 0.99728 15.28010 0.144107 -0.110258 0.065246 4.89956 1.84076 7.92183 0.046236 0.017171 0.063554 3.84689 1.44873 15.53412 -0.119586 -0.039397 0.104641 5.34721 4.79373 2.48188 0.013937 0.008644 -0.047970 5.67529 5.67096 10.26805 -0.188498 0.018534 -0.299115 7.99725 6.80777 5.89551 -0.021377 0.073196 -0.065060 8.04612 6.99640 13.75126 -0.046778 0.072402 -0.140412 6.32564 7.19929 2.52386 0.009512 0.000205 -0.032239 6.26555 8.12359 9.63228 -0.020059 0.121822 -0.043556 8.61515 9.23336 6.60173 0.003878 -0.071253 -0.057965 8.62137 9.53685 13.91013 -0.157887 0.017674 0.088920 9.54610 8.16156 4.28925 0.095297 -0.006270 -0.073433 9.07397 8.10290 11.39116 -0.877666 0.199485 1.918353 7.02883 8.89158 4.49465 -0.087220 0.052053 -0.076077 6.70774 8.85018 12.17102 -0.037621 -0.024545 -0.012184 7.51065 6.08997 8.43386 -0.017842 -0.012167 -0.012996 6.48598 5.65310 15.54328 -0.048964 -0.165757 0.225279 5.01577 6.66898 7.83504 -0.025337 0.017397 -0.070139 3.91415 6.00429 15.80379 -0.079826 0.384548 0.611860 5.39070 3.35945 16.35752 0.121751 0.028298 0.067714 5.29159 2.68080 13.73032 -0.089631 0.162260 -0.137095 8.09593 7.61302 16.38189 0.237390 0.138005 0.190994 1.17920 3.56354 15.75259 -0.078852 0.045592 -0.022633 1.55155 6.32797 14.60350 0.101328 -0.053553 -0.017156 7.15712 4.39804 17.90020 0.137356 -0.053073 -0.106170 4.92384 5.66725 17.92931 0.127197 -0.183598 -0.036774 0.95210 1.12076 2.52247 -0.001302 -0.005519 0.005422 1.89314 2.93082 1.70904 0.006400 -0.011982 0.020119 0.88183 5.99330 2.57623 -0.001478 -0.009971 0.011022 1.99364 7.70856 1.66965 0.000804 -0.009410 0.035431 5.71907 0.84666 2.54068 0.000860 -0.015041 -0.012393 6.66177 2.60193 1.68657 0.001212 -0.006117 0.024781 5.72170 5.71592 2.54705 0.005266 -0.008276 0.008136 6.71525 7.45201 1.67072 0.007327 -0.012371 0.031641 5.97650 2.24779 13.17657 0.062516 -0.036545 -0.044183 0.79279 0.16395 14.49345 0.039954 0.026792 0.003062 7.49982 8.37039 16.28952 -0.087490 0.161330 0.029125 1.43195 2.61525 15.77672 -0.024965 0.056937 -0.011010 1.06678 6.00882 15.38910 -0.010425 0.045188 -0.032153 7.88826 5.03059 17.98375 0.090829 0.010793 -0.016624 5.21451 5.58612 18.85528 0.110641 -0.100800 -0.140023 3.59951 6.54530 16.56004 0.196844 -0.383920 -0.493939 ----------------------------------------------------------------------------------- total drift: 0.029626 -0.012976 0.073745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4311412527 eV energy without entropy= -846.5739472961 energy(sigma->0) = -846.47874327 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.988 0.505 2.125 4 0.627 0.982 0.504 2.113 5 0.622 0.992 0.526 2.141 6 0.619 0.975 0.509 2.103 7 0.606 0.923 0.468 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.506 2.128 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.627 0.997 0.525 2.149 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.471 2.037 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.128 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 0.988 0.524 2.133 24 0.619 0.942 0.467 2.028 25 0.629 0.983 0.501 2.112 26 0.615 0.964 0.500 2.079 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.427 1.911 29 0.622 0.951 0.469 2.043 30 0.625 0.974 0.496 2.095 31 0.613 0.922 0.448 1.983 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 2.972 0.006 4.214 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 1.237 2.993 0.006 4.236 40 1.235 2.990 0.006 4.230 41 1.235 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 2.998 0.006 4.241 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.988 0.006 4.229 51 1.239 2.988 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.953 0.006 4.200 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.248 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 1.238 2.998 0.006 4.242 75 1.231 3.006 0.005 4.242 76 1.240 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.243 2.978 0.008 4.228 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.967 0.004 4.199 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.944 0.005 4.183 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.978 0.004 4.212 91 1.231 3.009 0.005 4.245 92 1.239 2.966 0.006 4.212 93 1.230 3.008 0.005 4.243 94 1.240 2.982 0.010 4.232 95 1.227 2.995 0.004 4.227 96 1.246 2.982 0.011 4.239 97 1.243 2.961 0.011 4.215 98 1.246 2.954 0.011 4.211 99 1.244 2.959 0.010 4.213 100 1.245 2.949 0.011 4.205 101 1.248 2.940 0.011 4.199 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.153 112 0.154 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.154 0.006 0.000 0.160 117 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 108.12 239.26 16.09 363.47 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1064.601 User time (sec): 852.727 System time (sec): 211.874 Elapsed time (sec): 1065.221 Maximum memory used (kb): 948372. Average memory used (kb): N/A Minor page faults: 322718 Major page faults: 0 Voluntary context switches: 24601