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 09:19:12 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 0.090 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 0.342 0.351 0.538- 39 1.63 43 1.64 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 0.317 0.597 0.615- 39 1.62 94 1.63 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 51 1.61 57 1.61 55 1.62 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 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 0.812 0.657 0.653- 92 1.63 97 1.65 82 1.67 62 1.69 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 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.66 76 1.69 31 0.607 0.496 0.721- 95 1.64 101 1.66 92 1.66 100 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 1.65 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 0.442 0.596- 10 1.62 7 1.63 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 0.407 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 0.232 0.658- 17 1.65 29 1.67 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 0.689 0.561- 14 1.61 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.592- 3 1.62 14 1.62 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- 14 1.63 12 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.925 0.541 0.678- 29 1.67 24 1.69 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 0.201 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 0.917 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 0.667 0.104 0.653- 17 1.65 30 1.69 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 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 0.825 0.718 0.587- 28 1.66 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 0.883 0.979 0.594- 17 1.66 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 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.580 0.664- 24 1.63 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.674- 117 0.96 10 1.63 95 0.553 0.346 0.698- 30 1.61 31 1.64 96 0.542 0.276 0.586- 110 0.99 30 1.66 97 0.832 0.783 0.700- 112 0.97 24 1.65 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.159 0.649 0.623- 114 0.98 10 1.63 100 0.736 0.452 0.764- 115 0.97 31 1.67 101 0.505 0.580 0.765- 116 0.97 31 1.66 102 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 0.230 0.562- 96 0.99 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.269 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.518 0.768- 100 0.97 116 0.536 0.573 0.804- 101 0.97 117 0.370 0.668 0.706- 94 0.96 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 0.303723330 0.089736850 0.609408980 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341628330 0.351026720 0.537544410 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.316895960 0.597268150 0.614544080 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340259390 0.841542950 0.538859460 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811773430 0.123104920 0.617158590 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832601820 0.353781380 0.536156700 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812223900 0.657193720 0.653302060 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835290650 0.856155650 0.545267590 0.963816460 0.388050660 0.650684490 0.541416980 0.222538140 0.652788350 0.607231950 0.495877340 0.720697630 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305171480 0.189936930 0.553220730 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354737330 0.442348000 0.595575570 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192740780 0.406528550 0.514384390 0.261885800 0.073200270 0.356510000 0.151038230 0.073967130 0.637030540 0.008559350 0.147641230 0.336342060 0.895921830 0.231885580 0.658152130 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374847770 0.689242610 0.561240880 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373070430 0.944630630 0.591566270 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181657160 0.866483880 0.519876020 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925347680 0.540901860 0.678310080 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781526190 0.200691600 0.556125620 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916550980 0.429906930 0.586113360 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700676370 0.437188280 0.514716140 0.753356380 0.100451130 0.360046030 0.666953040 0.103605070 0.652691060 0.502812360 0.188906410 0.338139770 0.393664700 0.148688980 0.663335240 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824740940 0.718305840 0.586793610 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.883180380 0.978704170 0.594132620 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688004970 0.908054620 0.519526790 0.770772090 0.624976230 0.359995680 0.665459060 0.580474400 0.664348590 0.514737690 0.684396840 0.334435130 0.401705240 0.616053780 0.673860540 0.552543040 0.345701850 0.698372770 0.542380040 0.276445690 0.585675840 0.832300800 0.782648660 0.699772830 0.120556460 0.366197650 0.672353350 0.159110320 0.649092600 0.623383680 0.735770730 0.451508940 0.764249760 0.504703010 0.580044300 0.764878100 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 0.613237470 0.230363550 0.562485500 0.081570590 0.016883690 0.618659310 0.769456130 0.859734090 0.695492960 0.146799530 0.269133080 0.673428070 0.109180120 0.617148130 0.656930440 0.809580900 0.518066060 0.767580940 0.535816120 0.573027610 0.803891680 0.369937920 0.668326250 0.706018040 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 0.30372333 0.08973685 0.60940898 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34162833 0.35102672 0.53754441 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31689596 0.59726815 0.61454408 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34025939 0.84154295 0.53885946 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81177343 0.12310492 0.61715859 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83260182 0.35378138 0.53615670 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81222390 0.65719372 0.65330206 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83529065 0.85615565 0.54526759 0.96381646 0.38805066 0.65068449 0.54141698 0.22253814 0.65278835 0.60723195 0.49587734 0.72069763 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30517148 0.18993693 0.55322073 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35473733 0.44234800 0.59557557 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19274078 0.40652855 0.51438439 0.26188580 0.07320027 0.35651000 0.15103823 0.07396713 0.63703054 0.00855935 0.14764123 0.33634206 0.89592183 0.23188558 0.65815213 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37484777 0.68924261 0.56124088 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37307043 0.94463063 0.59156627 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18165716 0.86648388 0.51987602 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92534768 0.54090186 0.67831008 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78152619 0.20069160 0.55612562 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91655098 0.42990693 0.58611336 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70067637 0.43718828 0.51471614 0.75335638 0.10045113 0.36004603 0.66695304 0.10360507 0.65269106 0.50281236 0.18890641 0.33813977 0.39366470 0.14868898 0.66333524 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82474094 0.71830584 0.58679361 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88318038 0.97870417 0.59413262 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68800497 0.90805462 0.51952679 0.77077209 0.62497623 0.35999568 0.66545906 0.58047440 0.66434859 0.51473769 0.68439684 0.33443513 0.40170524 0.61605378 0.67386054 0.55254304 0.34570185 0.69837277 0.54238004 0.27644569 0.58567584 0.83230080 0.78264866 0.69977283 0.12055646 0.36619765 0.67235335 0.15911032 0.64909260 0.62338368 0.73577073 0.45150894 0.76424976 0.50470301 0.58004430 0.76487810 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 0.61323747 0.23036355 0.56248550 0.08157059 0.01688369 0.61865931 0.76945613 0.85973409 0.69549296 0.14679953 0.26913308 0.67342807 0.10918012 0.61714813 0.65693044 0.80958090 0.51806606 0.76758094 0.53581612 0.57302761 0.80389168 0.36993792 0.66832625 0.70601804 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95957732 0.87442458 14.27703857 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32893577 3.42051669 12.59341842 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.08793564 5.81997198 14.39734205 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31559638 8.20026380 12.62422699 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91018007 1.19957373 14.45859396 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11313857 3.44735898 12.56090760 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91456959 6.40390591 15.30535161 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13933939 8.34265462 12.77435461 9.39173601 3.78128981 15.24402801 5.27574031 2.16848285 15.29331657 5.91706244 4.83198748 16.88427345 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97368856 1.85080623 12.96067823 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45667406 4.31038046 13.95295387 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87812784 3.96134428 12.05083289 2.55189904 0.71328685 8.35220220 1.47176485 0.72075938 14.92414764 0.08340505 1.43866339 7.87971415 8.73014901 2.25956729 15.41897749 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65263662 6.71620055 13.14857174 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63531765 9.20478314 13.85902527 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77012550 8.44329620 12.17948904 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01688391 5.27072081 15.89123150 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61544128 1.95560317 13.02873307 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93116605 4.18915070 13.73127624 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82761477 4.26010250 12.05860502 7.34094564 0.97882796 8.43504318 6.49900385 1.00956096 15.29103729 4.89956454 1.84076451 7.92183033 3.83599481 1.44887300 15.54040574 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03653964 6.99940196 13.74721292 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.60599224 9.53680662 13.91914890 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70414059 8.84837479 12.17130739 7.51064989 6.08996838 8.43386359 6.48444603 5.65632831 15.56414617 5.01576877 6.66898182 7.83503921 3.91434440 6.00302517 15.78698910 5.38415620 3.36862945 16.36125378 5.28512467 2.69377527 13.72102616 8.11020533 7.62637899 16.39405393 1.17474072 3.56834708 15.75167913 1.55042187 6.32496600 14.60443337 7.16958544 4.39964759 17.90459882 4.91798763 5.65213727 17.91931937 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 5.97558214 2.24473615 13.17773030 0.79484993 0.16452008 14.49375234 7.49782676 8.37752409 16.29378651 1.43046160 2.62251885 15.77685733 1.06388603 6.01368887 15.39035613 7.88881536 5.04820147 17.98264064 5.22116373 5.58376440 18.83331703 3.60479347 6.51238484 16.54036472 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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) : 0.4236888E+04 (-0.2386325E+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 = 46078.83986703 -Hartree energ DENC = -76184.79303709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97859362 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00294244 eigenvalues EBANDS = -1930.19403580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.88836171 eV energy without entropy = 4236.89130416 energy(sigma->0) = 4236.88934253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4664991E+04 (-0.4566203E+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 = 46078.83986703 -Hartree energ DENC = -76184.79303709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97859362 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00968844 eigenvalues EBANDS = -6595.19718220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.10215380 eV energy without entropy = -428.11184224 energy(sigma->0) = -428.10538328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147656E+03 (-0.5125577E+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 = 46078.83986703 -Hartree energ DENC = -76184.79303709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97859362 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.13881099 eigenvalues EBANDS = -7110.09189940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.86774845 eV energy without entropy = -943.00655944 energy(sigma->0) = -942.91401878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1227796E+02 (-0.1223179E+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 = 46078.83986703 -Hartree energ DENC = -76184.79303709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97859362 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14560812 eigenvalues EBANDS = -7122.37665825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.14571017 eV energy without entropy = -955.29131829 energy(sigma->0) = -955.19424621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4041097E+00 (-0.4035731E+00) number of electron 560.0000516 magnetization augmentation part 51.8913471 magnetization Broyden mixing: rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01 rms(prec ) = 0.84371E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -76184.79303709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.97859362 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14446635 eigenvalues EBANDS = -7122.77962614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.54981983 eV energy without entropy = -955.69428618 energy(sigma->0) = -955.59797528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079952E+03 (-0.4712329E+02) number of electron 560.0000431 magnetization augmentation part 42.2519182 magnetization Broyden mixing: rms(total) = 0.37647E+01 rms(broyden)= 0.37623E+01 rms(prec ) = 0.37986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 1.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -77512.01755323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83286386 PAW double counting = 45887.10805417 -45490.48096055 entropy T*S EENTRO = 0.08573984 eigenvalues EBANDS = -5747.63977079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.55458869 eV energy without entropy = -847.64032852 energy(sigma->0) = -847.58316863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6434323E+00 (-0.1474082E+01) number of electron 560.0000428 magnetization augmentation part 41.5664680 magnetization Broyden mixing: rms(total) = 0.14806E+01 rms(broyden)= 0.14804E+01 rms(prec ) = 0.15093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2563 1.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -77730.67803572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.97366469 PAW double counting = 65464.93972400 -65067.99452651 entropy T*S EENTRO = 0.12093278 eigenvalues EBANDS = -5539.82995368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91115641 eV energy without entropy = -847.03208920 energy(sigma->0) = -846.95146734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.2784762E+00 (-0.2051424E+00) number of electron 560.0000433 magnetization augmentation part 41.7761396 magnetization Broyden mixing: rms(total) = 0.59371E+00 rms(broyden)= 0.59364E+00 rms(prec ) = 0.61258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 1.0875 1.0875 2.3549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -77834.86441162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.08625565 PAW double counting = 75940.64261399 -75543.70969714 entropy T*S EENTRO = 0.01620542 eigenvalues EBANDS = -5439.36068453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63268020 eV energy without entropy = -846.64888562 energy(sigma->0) = -846.63808201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1483231E+00 (-0.5501835E-01) number of electron 560.0000432 magnetization augmentation part 41.7097810 magnetization Broyden mixing: rms(total) = 0.11370E+00 rms(broyden)= 0.11350E+00 rms(prec ) = 0.12970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 2.5092 1.1471 1.1471 0.8979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -77956.49846979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.34434099 PAW double counting = 82808.58475076 -82412.19015667 entropy T*S EENTRO = 0.11787831 eigenvalues EBANDS = -5322.39973868 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48435707 eV energy without entropy = -846.60223538 energy(sigma->0) = -846.52364984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1330578E-02 (-0.2480280E-01) number of electron 560.0000430 magnetization augmentation part 41.6749428 magnetization Broyden mixing: rms(total) = 0.13759E+00 rms(broyden)= 0.13713E+00 rms(prec ) = 0.15849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 2.5335 1.1963 1.1123 0.7575 0.4778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -77990.22710179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30048214 PAW double counting = 83144.52629379 -82748.16231538 entropy T*S EENTRO = 0.12954096 eigenvalues EBANDS = -5289.60962538 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48568765 eV energy without entropy = -846.61522860 energy(sigma->0) = -846.52886796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) : 0.1547452E-01 (-0.1316172E-01) number of electron 560.0000432 magnetization augmentation part 41.6751347 magnetization Broyden mixing: rms(total) = 0.83113E-01 rms(broyden)= 0.82398E-01 rms(prec ) = 0.10038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 2.5546 1.3314 1.0692 0.8211 0.8211 0.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -77996.90990386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37821673 PAW double counting = 83100.23146856 -82703.84677582 entropy T*S EENTRO = 0.12995557 eigenvalues EBANDS = -5283.01021234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47021313 eV energy without entropy = -846.60016870 energy(sigma->0) = -846.51353165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.7136596E-02 (-0.6222781E-02) number of electron 560.0000432 magnetization augmentation part 41.6751126 magnetization Broyden mixing: rms(total) = 0.69385E-01 rms(broyden)= 0.69050E-01 rms(prec ) = 0.83717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 2.5595 1.6772 1.0063 0.9810 0.9810 0.3861 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78007.75630395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50497914 PAW double counting = 82917.53799941 -82521.10814392 entropy T*S EENTRO = 0.13343478 eigenvalues EBANDS = -5272.33208001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46307653 eV energy without entropy = -846.59651131 energy(sigma->0) = -846.50755479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.8588334E-02 (-0.2908819E-02) number of electron 560.0000431 magnetization augmentation part 41.6745963 magnetization Broyden mixing: rms(total) = 0.39350E-01 rms(broyden)= 0.39042E-01 rms(prec ) = 0.52242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 2.5944 2.2786 1.0441 1.0441 0.8375 0.6987 0.3874 0.2317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78023.58548794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61298780 PAW double counting = 82633.01226874 -82236.52215036 entropy T*S EENTRO = 0.14121839 eigenvalues EBANDS = -5256.67036285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45448820 eV energy without entropy = -846.59570659 energy(sigma->0) = -846.50156100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.3621101E-02 (-0.2422745E-02) number of electron 560.0000430 magnetization augmentation part 41.6744419 magnetization Broyden mixing: rms(total) = 0.40110E-01 rms(broyden)= 0.39844E-01 rms(prec ) = 0.48436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 2.5840 2.3055 1.0551 1.0551 0.8178 0.8178 0.3258 0.3258 0.2317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78040.68017730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72698787 PAW double counting = 82403.62140741 -82007.07663865 entropy T*S EENTRO = 0.14815273 eigenvalues EBANDS = -5239.74763717 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45086710 eV energy without entropy = -846.59901982 energy(sigma->0) = -846.50025134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.1956767E-02 (-0.8846560E-03) number of electron 560.0000431 magnetization augmentation part 41.6749277 magnetization Broyden mixing: rms(total) = 0.21063E-01 rms(broyden)= 0.20951E-01 rms(prec ) = 0.29331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0458 2.5527 2.4149 1.0678 1.0678 0.9372 0.9372 0.4556 0.4556 0.3362 0.2330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78043.27835109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73942292 PAW double counting = 82391.99114712 -81995.43873276 entropy T*S EENTRO = 0.14585520 eigenvalues EBANDS = -5237.16528975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44891033 eV energy without entropy = -846.59476553 energy(sigma->0) = -846.49752873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.2437274E-03 (-0.4002089E-03) number of electron 560.0000431 magnetization augmentation part 41.6752800 magnetization Broyden mixing: rms(total) = 0.20908E-01 rms(broyden)= 0.20854E-01 rms(prec ) = 0.28043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0694 2.7295 2.3979 1.1391 1.1391 1.0610 1.0610 0.8195 0.4402 0.4402 0.2325 0.3038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78051.54580612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77100645 PAW double counting = 82379.32354941 -81982.75666700 entropy T*S EENTRO = 0.14669462 eigenvalues EBANDS = -5228.94496944 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44915406 eV energy without entropy = -846.59584868 energy(sigma->0) = -846.49805226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.9768849E-03 (-0.5064445E-03) number of electron 560.0000432 magnetization augmentation part 41.6753954 magnetization Broyden mixing: rms(total) = 0.18288E-01 rms(broyden)= 0.18138E-01 rms(prec ) = 0.23599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 2.8281 2.5693 1.1259 1.1259 1.2196 1.2196 0.6851 0.6851 0.4616 0.4616 0.2322 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78062.39043485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82551525 PAW double counting = 82395.01773649 -81998.43631506 entropy T*S EENTRO = 0.14618955 eigenvalues EBANDS = -5218.16986034 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45013094 eV energy without entropy = -846.59632049 energy(sigma->0) = -846.49886079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1605959E-02 (-0.2031737E-03) number of electron 560.0000431 magnetization augmentation part 41.6749995 magnetization Broyden mixing: rms(total) = 0.87951E-02 rms(broyden)= 0.87276E-02 rms(prec ) = 0.12873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 3.1208 2.5904 1.5077 1.1765 1.1765 1.1883 0.8207 0.8207 0.5952 0.4714 0.4714 0.2321 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78069.40114537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84795507 PAW double counting = 82385.04735899 -81988.46063161 entropy T*S EENTRO = 0.14826511 eigenvalues EBANDS = -5211.19057711 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45173690 eV energy without entropy = -846.60000201 energy(sigma->0) = -846.50115860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3461091E-02 (-0.1114375E-03) number of electron 560.0000431 magnetization augmentation part 41.6739587 magnetization Broyden mixing: rms(total) = 0.58704E-02 rms(broyden)= 0.58563E-02 rms(prec ) = 0.85589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 3.8408 2.6003 2.2120 1.0914 1.0914 1.0925 0.9143 0.8109 0.8109 0.5817 0.4787 0.4787 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78077.15476545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87402975 PAW double counting = 82402.15610917 -82005.56991459 entropy T*S EENTRO = 0.14891925 eigenvalues EBANDS = -5203.46661413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45519799 eV energy without entropy = -846.60411724 energy(sigma->0) = -846.50483774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3168681E-02 (-0.5759146E-04) number of electron 560.0000431 magnetization augmentation part 41.6737079 magnetization Broyden mixing: rms(total) = 0.48558E-02 rms(broyden)= 0.48379E-02 rms(prec ) = 0.62920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 4.4640 2.6567 2.3104 1.1343 1.1343 1.1049 1.1049 0.8318 0.7656 0.7656 0.4839 0.4839 0.4453 0.2321 0.2915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78082.96872010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88913577 PAW double counting = 82424.97863006 -82028.39426227 entropy T*S EENTRO = 0.14936878 eigenvalues EBANDS = -5197.66955693 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45836667 eV energy without entropy = -846.60773546 energy(sigma->0) = -846.50815627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1602108E-02 (-0.2229023E-04) number of electron 560.0000431 magnetization augmentation part 41.6735292 magnetization Broyden mixing: rms(total) = 0.31107E-02 rms(broyden)= 0.31009E-02 rms(prec ) = 0.39301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2342 4.9598 2.6597 2.3054 1.3014 1.3014 1.0830 1.0830 0.9092 0.9092 0.6652 0.5469 0.5469 0.4767 0.4767 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78085.64562613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89246516 PAW double counting = 82429.04435794 -82032.46142315 entropy T*S EENTRO = 0.14962910 eigenvalues EBANDS = -5194.99640973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45996878 eV energy without entropy = -846.60959788 energy(sigma->0) = -846.50984515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1105648E-02 (-0.7065320E-05) number of electron 560.0000431 magnetization augmentation part 41.6735777 magnetization Broyden mixing: rms(total) = 0.20685E-02 rms(broyden)= 0.20674E-02 rms(prec ) = 0.26277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 5.6912 2.6902 2.5130 1.5158 1.5158 1.0904 1.0904 0.9808 0.9808 0.7274 0.6993 0.6993 0.4936 0.4936 0.4590 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78087.12524148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89256092 PAW double counting = 82428.75384698 -82032.17185134 entropy T*S EENTRO = 0.14948870 eigenvalues EBANDS = -5193.51691623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46107443 eV energy without entropy = -846.61056313 energy(sigma->0) = -846.51090400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.8360300E-03 (-0.4007481E-05) number of electron 560.0000431 magnetization augmentation part 41.6735809 magnetization Broyden mixing: rms(total) = 0.11505E-02 rms(broyden)= 0.11480E-02 rms(prec ) = 0.14746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 6.7175 2.8282 2.5830 1.7218 1.7218 1.0671 1.0671 1.1178 1.1178 0.8877 0.7302 0.7302 0.6342 0.5034 0.5034 0.4626 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78088.15194555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89236176 PAW double counting = 82433.47973077 -82036.89926201 entropy T*S EENTRO = 0.14938520 eigenvalues EBANDS = -5192.48921863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46191046 eV energy without entropy = -846.61129565 energy(sigma->0) = -846.51170552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2166 total energy-change (2. order) :-0.4159622E-03 (-0.2119266E-05) number of electron 560.0000431 magnetization augmentation part 41.6735061 magnetization Broyden mixing: rms(total) = 0.66371E-03 rms(broyden)= 0.65971E-03 rms(prec ) = 0.85745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 7.2556 3.1243 2.5590 1.9558 1.9558 1.0515 1.0515 1.0900 1.0900 1.0956 0.7994 0.7994 0.6699 0.6699 0.5006 0.5006 0.4616 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78088.63699268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89231314 PAW double counting = 82433.62030573 -82037.04016358 entropy T*S EENTRO = 0.14939251 eigenvalues EBANDS = -5192.00421956 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46232642 eV energy without entropy = -846.61171893 energy(sigma->0) = -846.51212392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1852449E-03 (-0.7499761E-06) number of electron 560.0000431 magnetization augmentation part 41.6735102 magnetization Broyden mixing: rms(total) = 0.41587E-03 rms(broyden)= 0.41532E-03 rms(prec ) = 0.52098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 7.6162 3.4736 2.5791 2.0436 2.0436 1.2893 1.1017 1.1017 0.9548 0.9548 0.9983 0.8800 0.7767 0.7088 0.7088 0.5008 0.5008 0.4617 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78088.73971072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89168166 PAW double counting = 82432.55670432 -82035.97633514 entropy T*S EENTRO = 0.14932974 eigenvalues EBANDS = -5191.90121953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46251167 eV energy without entropy = -846.61184140 energy(sigma->0) = -846.51228825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.6908434E-04 (-0.5777921E-06) number of electron 560.0000431 magnetization augmentation part 41.6735163 magnetization Broyden mixing: rms(total) = 0.31176E-03 rms(broyden)= 0.31141E-03 rms(prec ) = 0.35834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 7.5875 3.5874 2.5669 2.1457 2.1457 1.5407 1.1564 1.1564 1.0298 1.0298 0.9472 0.9121 0.9121 0.7018 0.7018 0.6478 0.5014 0.5014 0.4618 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78088.76041106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89154936 PAW double counting = 82432.34578483 -82035.76525100 entropy T*S EENTRO = 0.14926964 eigenvalues EBANDS = -5191.88056054 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46258075 eV energy without entropy = -846.61185039 energy(sigma->0) = -846.51233730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2527807E-04 (-0.2687584E-06) number of electron 560.0000431 magnetization augmentation part 41.6735272 magnetization Broyden mixing: rms(total) = 0.26902E-03 rms(broyden)= 0.26841E-03 rms(prec ) = 0.30507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 7.7818 4.0415 2.8251 2.5480 1.8829 1.8829 1.2767 1.0833 1.0833 1.0870 1.0870 0.9419 0.9419 0.7605 0.7605 0.6802 0.6802 0.5008 0.5008 0.4617 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78088.73936248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89158280 PAW double counting = 82431.54782027 -82034.96703270 entropy T*S EENTRO = 0.14921951 eigenvalues EBANDS = -5191.90187144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46260603 eV energy without entropy = -846.61182554 energy(sigma->0) = -846.51234587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1280842E-04 (-0.1301955E-06) number of electron 560.0000431 magnetization augmentation part 41.6735302 magnetization Broyden mixing: rms(total) = 0.23274E-03 rms(broyden)= 0.23261E-03 rms(prec ) = 0.26627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 8.0250 4.4090 2.7031 2.6315 2.0852 2.0852 1.2023 1.2023 1.1590 1.1590 1.0538 1.0538 0.8682 0.8682 0.7198 0.7198 0.7397 0.7397 0.5010 0.5010 0.4617 0.2321 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78088.74059965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89173754 PAW double counting = 82431.03943541 -82034.45852828 entropy T*S EENTRO = 0.14919430 eigenvalues EBANDS = -5191.90089618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46261884 eV energy without entropy = -846.61181314 energy(sigma->0) = -846.51235027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2519853E-05 (-0.7940656E-07) number of electron 560.0000431 magnetization augmentation part 41.6735302 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46078.83986703 -Hartree energ DENC = -78088.75253951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89182197 PAW double counting = 82430.99110269 -82034.41024514 entropy T*S EENTRO = 0.14920325 eigenvalues EBANDS = -5191.88900264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46262136 eV energy without entropy = -846.61182460 energy(sigma->0) = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57502.90339 57541.53123-68965.78339 4.00878 296.47802 -175.15015 Hartree 67622.70775 67295.86884-56829.82401 27.06918 289.19446 -61.23892 E(xc) -2611.20466 -2609.31281 -2610.87263 0.82972 -0.13946 -0.40034 Local ************************117906.30861 -7.11785 -588.52542 194.15404 n-local -803.21678 -794.81942 -778.98425 -9.20407 -0.77635 -3.65819 augment 337.21448 331.02681 328.70951 -0.36695 0.35046 2.98639 Kinetic 10562.47021 10463.49050 10425.21925 -7.66001 4.28621 44.88300 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6392430 -25.0960683 -41.6297241 7.5587947 0.8679158 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-.957E+02 -.811E+02 0.509E+02 -.128E-12 0.171E-12 0.398E-12 0.958E+02 0.811E+02 -.508E+02 0.397E-03 -.171E-02 0.901E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.030008 0.052884 0.012727 3.58959 1.21708 7.20073 -0.060660 -0.048616 0.029518 2.95958 0.87442 14.27704 0.085985 -0.006741 0.070362 0.92656 3.88259 3.51145 -0.024968 -0.001790 0.086659 0.85831 3.73111 10.84176 -0.140521 0.310090 -0.586662 3.37277 3.62283 5.36114 0.018749 0.009408 0.078619 3.32894 3.42052 12.59342 0.130752 0.028012 -0.206842 1.20356 6.15965 8.95365 -0.036511 -0.139618 0.104445 3.64701 6.09212 7.18926 0.034656 0.017402 0.115523 3.08794 5.81997 14.39734 0.091350 0.153676 -0.004238 1.05408 8.74028 3.43899 0.015856 0.001849 0.096445 0.80825 8.54511 10.86511 0.304308 -0.099047 -0.014026 3.45220 8.50379 5.35799 -0.001953 -0.043959 0.099052 3.31560 8.20026 12.62423 0.094010 -0.077436 -0.140295 6.03615 1.69686 9.06506 0.063298 -0.081130 -0.219682 8.42030 0.97298 7.22532 0.071231 0.002238 0.002624 7.91018 1.19957 14.45859 -0.128637 0.030335 0.058670 5.76205 3.60490 3.48479 0.010460 0.020656 0.083810 5.79472 4.14746 10.80471 -0.221447 0.873662 -0.267100 8.20043 3.39586 5.38124 0.032938 -0.003624 0.099902 8.11314 3.44736 12.56091 0.054518 0.053248 0.020009 6.10805 6.62384 9.02796 -0.060121 -0.076492 0.121409 8.48264 5.90085 7.15209 -0.012668 0.033168 0.092116 7.91457 6.40391 15.30535 0.088788 0.146590 0.062904 5.83325 8.48218 3.46283 -0.001444 0.014312 0.090783 5.69748 9.02149 10.85720 0.372968 -0.678746 0.568409 8.29882 8.29484 5.30974 0.010592 -0.015585 0.130829 8.13934 8.34265 12.77435 -0.029692 -0.055072 0.078270 9.39174 3.78129 15.24403 -0.003704 0.117948 -0.050578 5.27574 2.16848 15.29332 0.040735 -0.128889 -0.123823 5.91706 4.83199 16.88427 0.313930 -0.245732 -0.077348 0.64439 0.17696 2.42622 -0.011053 -0.009031 -0.033916 0.74100 0.30869 10.27768 -0.114785 -0.007491 -0.054539 2.88448 2.37469 6.29324 -0.005586 0.042121 -0.023142 2.97369 1.85081 12.96068 -0.069291 -0.116128 -0.031360 1.45151 2.64674 2.52576 0.005988 0.006999 -0.042901 1.46876 2.72366 9.72716 -0.030152 -0.087544 -0.029431 4.02164 4.79926 6.28100 0.008465 -0.111717 -0.062554 3.45667 4.31038 13.95295 -0.056820 -0.057439 -0.029914 4.47974 3.03892 4.31776 0.057296 -0.021612 -0.053305 4.31661 3.68215 11.26569 -0.556584 -0.651076 1.392232 2.11706 4.27240 4.55941 -0.073460 0.018717 -0.056983 1.87813 3.96134 12.05083 -0.018957 0.002364 0.016203 2.55190 0.71329 8.35220 0.035450 -0.000917 -0.024912 1.47176 0.72076 14.92415 -0.050018 0.030262 0.036043 0.08341 1.43866 7.87971 -0.021361 0.023100 -0.035459 8.73015 2.25957 15.41898 0.013204 -0.082547 0.014356 0.44175 5.09899 2.57529 0.004539 -0.002207 -0.020292 0.63773 5.16482 10.10864 -0.229654 0.110043 -0.326429 2.95125 7.26048 6.28911 -0.024726 0.085049 -0.071411 3.65264 6.71620 13.14857 -0.122604 -0.079130 -0.035664 1.56248 7.45987 2.50371 0.002047 -0.013326 -0.035302 1.35048 7.61258 9.66019 -0.039234 0.092581 0.051491 4.05657 9.69745 6.29069 0.016657 -0.063471 -0.045417 3.63532 9.20478 13.85903 0.006746 0.115285 0.077618 4.59099 7.91576 4.35308 0.063369 0.008229 -0.046676 4.23281 8.50859 11.33557 0.366285 0.232476 -0.430397 2.22236 9.13945 4.50719 -0.070665 0.020862 -0.059039 1.77013 8.44330 12.17949 -0.160464 0.072760 -0.073772 2.64685 5.65476 8.40204 0.019461 0.022022 -0.054783 0.22681 6.28753 7.66557 0.005896 0.043898 -0.053584 9.01688 5.27072 15.89123 0.033295 0.134523 0.012885 5.38392 9.65427 2.45359 0.028460 -0.018842 -0.030169 5.55520 0.81078 10.34841 0.087425 -0.050942 0.251978 7.91224 1.92803 6.01403 -0.024052 0.065327 -0.030506 7.61544 1.95560 13.02873 -0.011726 -0.001149 0.010529 6.28554 2.33641 2.54176 -0.006875 -0.006181 -0.034727 6.36658 3.19261 9.61539 0.066990 -0.051745 0.193912 8.51294 4.36385 6.64820 -0.006181 -0.108497 -0.089923 8.93117 4.18915 13.73128 -0.018463 -0.038529 -0.014254 9.44878 3.23774 4.36018 0.093988 -0.016607 -0.078551 9.16950 3.21020 11.41731 1.152282 -0.303545 -1.789835 6.92645 3.97821 4.56292 -0.071918 0.021835 -0.052782 6.82761 4.26010 12.05861 0.001334 0.011890 -0.013770 7.34095 0.97883 8.43504 -0.099433 0.030655 0.065781 6.49900 1.00956 15.29104 -0.136769 0.120783 0.007243 4.89956 1.84076 7.92183 0.038314 0.014304 0.052027 3.83599 1.44887 15.54041 0.019884 0.057710 -0.069104 5.34721 4.79373 2.48188 0.013846 0.009261 -0.048790 5.67529 5.67096 10.26805 -0.177479 0.032008 -0.320812 7.99725 6.80777 5.89551 -0.018709 0.075230 -0.070434 8.03654 6.99940 13.74721 -0.043329 -0.002568 0.135560 6.32564 7.19929 2.52386 0.009285 0.001200 -0.032006 6.26555 8.12359 9.63228 -0.010344 0.121830 -0.053682 8.61515 9.23336 6.60173 0.005331 -0.075788 -0.064204 8.60599 9.53681 13.91915 -0.014996 -0.012462 0.009108 9.54610 8.16156 4.28925 0.094840 -0.005375 -0.075320 9.07397 8.10290 11.39116 -0.873870 0.244098 1.921584 7.02883 8.89158 4.49465 -0.086675 0.052707 -0.078783 6.70414 8.84837 12.17131 -0.052641 0.035180 -0.048780 7.51065 6.08997 8.43386 0.003934 -0.015696 -0.032243 6.48445 5.65633 15.56415 0.032459 -0.018681 0.028721 5.01577 6.66898 7.83504 -0.033508 0.015735 -0.084266 3.91434 6.00303 15.78699 0.086586 -0.224261 -0.441596 5.38416 3.36863 16.36125 0.120748 0.066496 0.135197 5.28512 2.69378 13.72103 0.043341 -0.066085 0.141652 8.11021 7.62638 16.39405 0.005879 -0.001560 -0.111047 1.17474 3.56835 15.75168 0.006416 0.048606 -0.012802 1.55042 6.32497 14.60443 -0.138322 0.028516 -0.079395 7.16959 4.39965 17.90460 -0.022435 0.031153 -0.160245 4.91799 5.65214 17.91932 -0.150424 0.016748 -0.109930 0.95210 1.12076 2.52247 -0.001241 -0.004023 0.005318 1.89314 2.93082 1.70904 0.006436 -0.012038 0.018998 0.88183 5.99330 2.57623 -0.000943 -0.008033 0.010751 1.99364 7.70856 1.66965 0.000751 -0.009559 0.034474 5.71907 0.84666 2.54068 0.000773 -0.013314 -0.012440 6.66177 2.60193 1.68657 0.001376 -0.006244 0.023700 5.72170 5.71592 2.54705 0.005163 -0.006666 0.008085 6.71525 7.45201 1.67072 0.007479 -0.012523 0.030628 5.97558 2.24474 13.17773 -0.087738 0.058152 0.064778 0.79485 0.16452 14.49375 -0.062680 -0.041562 -0.026247 7.49783 8.37752 16.29379 0.080668 -0.032632 0.054223 1.43046 2.62252 15.77686 0.014160 0.004785 0.005086 1.06389 6.01369 15.39036 -0.031234 0.001031 0.005179 7.88882 5.04820 17.98264 0.078166 -0.035641 -0.013041 5.22116 5.58376 18.83332 0.173194 -0.085876 0.312590 3.60479 6.51238 16.54036 -0.163599 0.200725 0.270449 ----------------------------------------------------------------------------------- total drift: 0.050541 -0.032335 0.075726 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4626213570 eV energy without entropy= -846.6118246021 energy(sigma->0) = -846.51235577 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.607 0.930 0.474 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.994 0.509 2.135 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.974 0.508 2.102 14 0.628 1.003 0.531 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.519 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.929 0.454 1.999 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.428 1.912 29 0.623 0.957 0.475 2.055 30 0.622 0.963 0.484 2.070 31 0.615 0.933 0.457 2.006 32 1.239 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 2.977 0.006 4.219 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 3.001 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.238 3.002 0.006 4.246 44 1.235 2.992 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.006 0.005 4.241 47 1.237 2.963 0.006 4.206 48 1.239 2.972 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 2.991 0.006 4.236 52 1.238 2.972 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 2.988 0.007 4.236 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.952 0.006 4.199 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 4.239 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 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.949 0.006 4.195 77 1.231 3.006 0.005 4.241 78 1.243 2.971 0.007 4.221 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 2.960 0.004 4.193 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 1.233 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.006 4.200 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 4.245 92 1.239 2.970 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.240 2.990 0.010 4.240 95 1.228 2.999 0.004 4.230 96 1.247 2.974 0.010 4.231 97 1.244 2.949 0.011 4.204 98 1.246 2.956 0.011 4.213 99 1.243 2.964 0.010 4.218 100 1.246 2.945 0.011 4.202 101 1.248 2.952 0.011 4.211 102 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 0.147 0.006 0.000 0.153 111 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 0.157 115 0.153 0.006 0.000 0.160 116 0.156 0.006 0.000 0.163 117 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 108.14 239.29 16.10 363.52 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1108.740 User time (sec): 918.234 System time (sec): 190.506 Elapsed time (sec): 1109.209 Maximum memory used (kb): 946260. Average memory used (kb): N/A Minor page faults: 316358 Major page faults: 0 Voluntary context switches: 24610