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 2025.07.02 03:14:19 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 0.302 0.089 0.609- 55 1.63 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 1.59 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 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.314 0.597 0.613- 39 1.62 94 1.62 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 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 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.58 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 0.814 0.661 0.654- 92 1.64 97 1.65 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.612 0.494 0.721- 95 1.64 92 1.65 100 1.66 101 1.66 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 0.304 0.188 0.552- 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 0.351 0.441 0.595- 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 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.59 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.149 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 0.233 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 0.368 0.688 0.559- 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 1.63 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 0.181 0.871 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 0.927 0.544 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.780 0.202 0.557- 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 0.431 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 1.58 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.438 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.106 0.653- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.391 0.152 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 0.823 0.720 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 0.880 0.980 0.595- 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 1.70 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.584 0.666- 24 1.64 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.671- 117 0.97 10 1.62 95 0.556 0.345 0.699- 30 1.61 31 1.64 96 0.540 0.278 0.586- 110 0.98 30 1.65 97 0.837 0.786 0.700- 112 0.97 24 1.65 98 0.121 0.369 0.672- 113 0.98 29 1.62 99 0.156 0.649 0.622- 114 0.98 10 1.63 100 0.741 0.453 0.764- 115 0.97 31 1.66 101 0.504 0.574 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 0.611 0.233 0.563- 96 0.98 111 0.079 0.016 0.619- 45 0.98 112 0.773 0.863 0.698- 97 0.97 113 0.148 0.272 0.674- 98 0.98 114 0.108 0.618 0.657- 99 0.98 115 0.815 0.520 0.767- 100 0.97 116 0.539 0.571 0.804- 101 0.97 117 0.368 0.662 0.705- 94 0.97 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 0.302373720 0.089338130 0.609149400 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341533230 0.349148470 0.536985510 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.313813220 0.596794880 0.613069860 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339203860 0.842344550 0.538527250 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.809601890 0.124709200 0.617857270 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832681040 0.354292680 0.536199160 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813712370 0.660675040 0.654082540 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834437060 0.856787220 0.545562020 0.963645910 0.390403040 0.650798340 0.539589640 0.223775250 0.653242960 0.611845790 0.494261890 0.721275060 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304078400 0.187565230 0.552127870 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.350938650 0.441023090 0.594924070 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192647940 0.405675280 0.514220720 0.261885800 0.073200270 0.356510000 0.149463030 0.073518840 0.636872400 0.008559350 0.147641230 0.336342060 0.895986540 0.233150520 0.658474530 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.368432730 0.687536320 0.558915560 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373148110 0.944109260 0.591923970 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180682120 0.870806820 0.520013170 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927399550 0.544465550 0.678241490 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.779734750 0.202300930 0.556784430 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915794900 0.430801970 0.586196390 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700772580 0.437686290 0.514588510 0.753356380 0.100451130 0.360046030 0.664531180 0.105741120 0.653240880 0.502812360 0.188906410 0.338139770 0.390627070 0.152245450 0.662938540 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823467280 0.719991860 0.587448930 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880342950 0.979687680 0.594829620 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687681940 0.908360950 0.519397110 0.770772090 0.624976230 0.359995680 0.667275550 0.583708460 0.665840970 0.514737690 0.684396840 0.334435130 0.401985990 0.615403780 0.671344960 0.555571070 0.345203650 0.699286850 0.540077240 0.278337160 0.586412080 0.837256660 0.786069520 0.700073680 0.120549930 0.369115410 0.672355630 0.155990290 0.648862570 0.622303590 0.741233320 0.453067110 0.763989280 0.503882530 0.574263660 0.765094460 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 0.611135870 0.233213780 0.563233330 0.079488440 0.016359570 0.618672680 0.773475870 0.862666030 0.697610990 0.147743610 0.272331690 0.673682110 0.107664640 0.618312330 0.656520390 0.814559270 0.520124480 0.766601740 0.538910200 0.570930810 0.803991400 0.368467210 0.662290050 0.705265660 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 0.30237372 0.08933813 0.60914940 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34153323 0.34914847 0.53698551 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31381322 0.59679488 0.61306986 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33920386 0.84234455 0.53852725 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.80960189 0.12470920 0.61785727 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83268104 0.35429268 0.53619916 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81371237 0.66067504 0.65408254 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83443706 0.85678722 0.54556202 0.96364591 0.39040304 0.65079834 0.53958964 0.22377525 0.65324296 0.61184579 0.49426189 0.72127506 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30407840 0.18756523 0.55212787 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35093865 0.44102309 0.59492407 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19264794 0.40567528 0.51422072 0.26188580 0.07320027 0.35651000 0.14946303 0.07351884 0.63687240 0.00855935 0.14764123 0.33634206 0.89598654 0.23315052 0.65847453 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36843273 0.68753632 0.55891556 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37314811 0.94410926 0.59192397 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18068212 0.87080682 0.52001317 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92739955 0.54446555 0.67824149 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.77973475 0.20230093 0.55678443 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91579490 0.43080197 0.58619639 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70077258 0.43768629 0.51458851 0.75335638 0.10045113 0.36004603 0.66453118 0.10574112 0.65324088 0.50281236 0.18890641 0.33813977 0.39062707 0.15224545 0.66293854 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82346728 0.71999186 0.58744893 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88034295 0.97968768 0.59482962 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68768194 0.90836095 0.51939711 0.77077209 0.62497623 0.35999568 0.66727555 0.58370846 0.66584097 0.51473769 0.68439684 0.33443513 0.40198599 0.61540378 0.67134496 0.55557107 0.34520365 0.69928685 0.54007724 0.27833716 0.58641208 0.83725666 0.78606952 0.70007368 0.12054993 0.36911541 0.67235563 0.15599029 0.64886257 0.62230359 0.74123332 0.45306711 0.76398928 0.50388253 0.57426366 0.76509446 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 0.61113587 0.23321378 0.56323333 0.07948844 0.01635957 0.61867268 0.77347587 0.86266603 0.69761099 0.14774361 0.27233169 0.67368211 0.10766464 0.61831233 0.65652039 0.81455927 0.52012448 0.76660174 0.53891020 0.57093081 0.80399140 0.36846721 0.66229005 0.70526566 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94642629 0.87053933 14.27095722 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32800908 3.40221442 12.58032469 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.05789644 5.81536029 14.36280450 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30531096 8.20807485 12.61644408 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.88901989 1.21520635 14.47496241 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11391051 3.45234125 12.56190234 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92907372 6.43782901 15.32363644 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13102173 8.34880884 12.78125242 9.39007411 3.80421215 15.24669525 5.25793412 2.18053764 15.30396703 5.96202117 4.81624602 16.89780130 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96303723 1.82769562 12.93507506 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.41965851 4.29747012 13.93769074 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87722317 3.95302974 12.04699848 2.55189904 0.71328685 8.35220220 1.45641559 0.71639110 14.92044279 0.08340505 1.43866339 7.87971415 8.73077956 2.27189328 15.42653058 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.59012642 6.69957391 13.09409489 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63607459 9.19970274 13.86740535 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76062440 8.48542031 12.18270214 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03687798 5.30544655 15.88962459 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.59798492 1.97128500 13.04416746 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92379856 4.19787225 13.73322144 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82855227 4.26495527 12.05561494 7.34094564 0.97882796 8.43504318 6.47540447 1.03037531 15.30391830 4.89956454 1.84076451 7.92183033 3.80639517 1.48352838 15.53111197 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02412869 7.01583108 13.76256555 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57834341 9.54639025 13.93547799 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70099288 8.85135977 12.16826929 7.51064989 6.08996838 8.43386359 6.50214649 5.68784202 15.59910918 5.01576877 6.66898182 7.83503921 3.91708012 5.99669136 15.72805489 5.41366229 3.36377483 16.38266855 5.26268545 2.71220635 13.73827456 8.15849682 7.65971295 16.40110215 1.17467709 3.59677867 15.75173255 1.52001930 6.32272452 14.57912937 7.22281466 4.41483090 17.89849638 4.90999261 5.59580887 17.92438818 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 5.95510348 2.27250970 13.19525022 0.77456080 0.15941289 14.49406557 7.53699639 8.40609385 16.34340704 1.43966101 2.65368713 15.78280889 1.04911870 6.02503320 15.38074961 7.93732619 5.06825937 17.95970025 5.25131344 5.56333251 18.83565324 3.59046240 6.45356618 16.52273820 -------------------------------------------------------------------------------------------------------- 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) : 0.4236717E+04 (-0.2386324E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -76190.05514230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96096552 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00800302 eigenvalues EBANDS = -1930.21202963 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.71670960 eV energy without entropy = 4236.72471262 energy(sigma->0) = 4236.71937727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4666712E+04 (-0.4568154E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -76190.05514230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96096552 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01176144 eigenvalues EBANDS = -6596.94414918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.99564550 eV energy without entropy = -430.00740694 energy(sigma->0) = -429.99956598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129992E+03 (-0.5108502E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -76190.05514230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96096552 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18471164 eigenvalues EBANDS = -7110.11627559 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.99482170 eV energy without entropy = -943.17953334 energy(sigma->0) = -943.05639224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1217360E+02 (-0.1212879E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -76190.05514230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96096552 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18826207 eigenvalues EBANDS = -7122.29342487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.16842055 eV energy without entropy = -955.35668262 energy(sigma->0) = -955.23117458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3990108E+00 (-0.3984761E+00) number of electron 560.0000424 magnetization augmentation part 51.8843408 magnetization Broyden mixing: rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01 rms(prec ) = 0.84373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -76190.05514230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96096552 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18804128 eigenvalues EBANDS = -7122.69221493 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.56743140 eV energy without entropy = -955.75547268 energy(sigma->0) = -955.63011183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1079927E+03 (-0.4715638E+02) number of electron 560.0000355 magnetization augmentation part 42.2462474 magnetization Broyden mixing: rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 1.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -77515.24149889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.80621585 PAW double counting = 45897.33760824 -45500.70512557 entropy T*S EENTRO = 0.06326352 eigenvalues EBANDS = -5749.52335936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57472259 eV energy without entropy = -847.63798611 energy(sigma->0) = -847.59581043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5711594E+00 (-0.1485107E+01) number of electron 560.0000354 magnetization augmentation part 41.5596599 magnetization Broyden mixing: rms(total) = 0.14771E+01 rms(broyden)= 0.14769E+01 rms(prec ) = 0.15066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.2852 1.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -77733.49938381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.96013681 PAW double counting = 65503.02965070 -65106.07623021 entropy T*S EENTRO = 0.09379195 eigenvalues EBANDS = -5542.19970224 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00356318 eV energy without entropy = -847.09735513 energy(sigma->0) = -847.03482716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3358206E+00 (-0.1580078E+00) number of electron 560.0000357 magnetization augmentation part 41.7821368 magnetization Broyden mixing: rms(total) = 0.60049E+00 rms(broyden)= 0.60042E+00 rms(prec ) = 0.61961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 1.0787 1.0787 2.3499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -77846.42953177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.99489756 PAW double counting = 75862.05100042 -75465.11879843 entropy T*S EENTRO = 0.04772476 eigenvalues EBANDS = -5432.90120875 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66774259 eV energy without entropy = -846.71546735 energy(sigma->0) = -846.68365084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.9848617E-01 (-0.7459456E-01) number of electron 560.0000355 magnetization augmentation part 41.7001832 magnetization Broyden mixing: rms(total) = 0.15195E+00 rms(broyden)= 0.15162E+00 rms(prec ) = 0.17110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.4577 1.1223 1.1223 0.8453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -77969.02702927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.27874102 PAW double counting = 82858.01289592 -82461.65144259 entropy T*S EENTRO = 0.10161353 eigenvalues EBANDS = -5314.97220864 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56925641 eV energy without entropy = -846.67086994 energy(sigma->0) = -846.60312759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.1439500E-01 (-0.3198007E-01) number of electron 560.0000357 magnetization augmentation part 41.6771600 magnetization Broyden mixing: rms(total) = 0.16816E+00 rms(broyden)= 0.16735E+00 rms(prec ) = 0.19630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2131 2.5282 1.1361 1.1361 0.6325 0.6325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -77989.91073311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07960355 PAW double counting = 83069.75826791 -82673.39320827 entropy T*S EENTRO = 0.12913878 eigenvalues EBANDS = -5294.90610390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55486142 eV energy without entropy = -846.68400020 energy(sigma->0) = -846.59790768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) : 0.1765618E-01 (-0.2419185E-01) number of electron 560.0000356 magnetization augmentation part 41.6768979 magnetization Broyden mixing: rms(total) = 0.10070E+00 rms(broyden)= 0.99845E-01 rms(prec ) = 0.12141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.5380 1.2458 1.0914 0.7543 0.7543 0.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78003.67541802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31326674 PAW double counting = 83203.98982115 -82807.61486417 entropy T*S EENTRO = 0.12119209 eigenvalues EBANDS = -5281.35937665 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53720523 eV energy without entropy = -846.65839733 energy(sigma->0) = -846.57760260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.1217796E-01 (-0.8495266E-02) number of electron 560.0000354 magnetization augmentation part 41.6704359 magnetization Broyden mixing: rms(total) = 0.84783E-01 rms(broyden)= 0.84408E-01 rms(prec ) = 0.98419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0807 2.5560 1.4661 1.0404 0.9048 0.9048 0.3463 0.3463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78011.96106619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42337957 PAW double counting = 83048.84594218 -82652.43537347 entropy T*S EENTRO = 0.13586195 eigenvalues EBANDS = -5273.22194494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52502727 eV energy without entropy = -846.66088923 energy(sigma->0) = -846.57031459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.1058115E-01 (-0.2060990E-02) number of electron 560.0000355 magnetization augmentation part 41.6688969 magnetization Broyden mixing: rms(total) = 0.53454E-01 rms(broyden)= 0.53166E-01 rms(prec ) = 0.65095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0315 2.5430 1.6045 0.9867 0.8494 0.7896 0.7896 0.3447 0.3447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78022.26722958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54687449 PAW double counting = 82847.00704786 -82450.54524551 entropy T*S EENTRO = 0.13838364 eigenvalues EBANDS = -5263.08245065 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51444613 eV energy without entropy = -846.65282977 energy(sigma->0) = -846.56057401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.2616546E-02 (-0.2935298E-02) number of electron 560.0000355 magnetization augmentation part 41.6684005 magnetization Broyden mixing: rms(total) = 0.38854E-01 rms(broyden)= 0.38639E-01 rms(prec ) = 0.48405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0499 2.5610 1.9593 1.0385 1.0385 0.9982 0.5853 0.5853 0.3416 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78029.64391066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58038187 PAW double counting = 82734.18857233 -82337.70044580 entropy T*S EENTRO = 0.14265463 eigenvalues EBANDS = -5255.76725557 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51182958 eV energy without entropy = -846.65448421 energy(sigma->0) = -846.55938112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.3611480E-02 (-0.1232551E-02) number of electron 560.0000355 magnetization augmentation part 41.6716802 magnetization Broyden mixing: rms(total) = 0.22111E-01 rms(broyden)= 0.22017E-01 rms(prec ) = 0.32356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 2.5502 2.5502 1.0562 1.0562 0.8750 0.8750 0.5369 0.5369 0.3361 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78042.25943649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66510769 PAW double counting = 82551.47224699 -82154.93327503 entropy T*S EENTRO = 0.14499747 eigenvalues EBANDS = -5243.28603236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50821810 eV energy without entropy = -846.65321557 energy(sigma->0) = -846.55655059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) :-0.4757589E-04 (-0.8084274E-03) number of electron 560.0000355 magnetization augmentation part 41.6712339 magnetization Broyden mixing: rms(total) = 0.33620E-01 rms(broyden)= 0.33415E-01 rms(prec ) = 0.45437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0495 2.5161 2.4978 1.0968 1.0968 1.0412 1.0412 0.6131 0.6131 0.3549 0.3549 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78053.23052573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73448515 PAW double counting = 82419.68679514 -82023.11605861 entropy T*S EENTRO = 0.14792795 eigenvalues EBANDS = -5232.41906319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50826568 eV energy without entropy = -846.65619362 energy(sigma->0) = -846.55757499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.5878660E-03 (-0.6188113E-03) number of electron 560.0000355 magnetization augmentation part 41.6705366 magnetization Broyden mixing: rms(total) = 0.15218E-01 rms(broyden)= 0.14917E-01 rms(prec ) = 0.22121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0583 2.7676 2.5151 1.1112 1.1112 1.1263 1.1263 0.7402 0.5931 0.5931 0.3493 0.3493 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78060.16213895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76440737 PAW double counting = 82438.75989220 -82042.18770857 entropy T*S EENTRO = 0.14787976 eigenvalues EBANDS = -5225.51818324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50767781 eV energy without entropy = -846.65555757 energy(sigma->0) = -846.55697106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1541147E-02 (-0.2830861E-03) number of electron 560.0000355 magnetization augmentation part 41.6703131 magnetization Broyden mixing: rms(total) = 0.93108E-02 rms(broyden)= 0.92489E-02 rms(prec ) = 0.14498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1122 3.1710 2.5807 1.1719 1.1719 1.3671 1.2091 0.7871 0.7871 0.6041 0.6041 0.3460 0.3460 0.3129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78068.61962501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80556961 PAW double counting = 82427.05365015 -82030.47068731 entropy T*S EENTRO = 0.14868515 eigenvalues EBANDS = -5217.11498517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50921896 eV energy without entropy = -846.65790410 energy(sigma->0) = -846.55878067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4137883E-02 (-0.2085359E-03) number of electron 560.0000355 magnetization augmentation part 41.6703579 magnetization Broyden mixing: rms(total) = 0.70894E-02 rms(broyden)= 0.70640E-02 rms(prec ) = 0.99475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 3.5145 2.6185 1.9792 1.1281 1.1160 1.1160 0.9551 0.9551 0.6878 0.6025 0.6025 0.3463 0.3463 0.3139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78080.19057858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83854976 PAW double counting = 82429.17505495 -82032.58318164 entropy T*S EENTRO = 0.15026652 eigenvalues EBANDS = -5205.59164148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51335684 eV energy without entropy = -846.66362336 energy(sigma->0) = -846.56344568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2936650E-02 (-0.9804117E-04) number of electron 560.0000355 magnetization augmentation part 41.6698687 magnetization Broyden mixing: rms(total) = 0.48810E-02 rms(broyden)= 0.48641E-02 rms(prec ) = 0.62879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2223 4.2882 2.6507 2.4327 1.1110 1.1110 1.0798 1.0798 1.0549 0.6185 0.6185 0.6412 0.6412 0.3464 0.3464 0.3137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78085.38016515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84973162 PAW double counting = 82456.39083741 -82059.80305078 entropy T*S EENTRO = 0.15051259 eigenvalues EBANDS = -5200.41233280 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51629349 eV energy without entropy = -846.66680608 energy(sigma->0) = -846.56646435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2186762E-02 (-0.2466255E-04) number of electron 560.0000355 magnetization augmentation part 41.6697392 magnetization Broyden mixing: rms(total) = 0.41628E-02 rms(broyden)= 0.41527E-02 rms(prec ) = 0.50154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 5.1199 2.6533 2.3767 1.3607 1.1197 1.1197 1.0063 1.0063 0.7820 0.7820 0.6011 0.6011 0.6029 0.3464 0.3464 0.3138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78089.00745760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85547241 PAW double counting = 82480.60537237 -82084.02087658 entropy T*S EENTRO = 0.15062000 eigenvalues EBANDS = -5196.78978448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51848025 eV energy without entropy = -846.66910025 energy(sigma->0) = -846.56868692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.9154246E-03 (-0.1224287E-04) number of electron 560.0000355 magnetization augmentation part 41.6695841 magnetization Broyden mixing: rms(total) = 0.22150E-02 rms(broyden)= 0.22074E-02 rms(prec ) = 0.28356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 5.7036 2.7243 2.4257 1.4996 1.1928 1.0289 1.0289 0.9299 0.9299 1.0063 0.7986 0.6063 0.6063 0.5386 0.3464 0.3464 0.3138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78090.50235505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85824763 PAW double counting = 82478.74468717 -82082.16034683 entropy T*S EENTRO = 0.15076455 eigenvalues EBANDS = -5195.29856676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51939568 eV energy without entropy = -846.67016023 energy(sigma->0) = -846.56965053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.6880801E-03 (-0.6462107E-05) number of electron 560.0000355 magnetization augmentation part 41.6694079 magnetization Broyden mixing: rms(total) = 0.16301E-02 rms(broyden)= 0.16186E-02 rms(prec ) = 0.20559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 6.3575 3.0161 2.5394 1.8428 1.3442 1.3442 0.9074 0.9074 0.9700 0.9700 0.7534 0.7534 0.6055 0.6055 0.3464 0.3464 0.3138 0.5454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78091.20738613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85802362 PAW double counting = 82481.26671650 -82084.68362952 entropy T*S EENTRO = 0.15046461 eigenvalues EBANDS = -5194.59244646 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52008376 eV energy without entropy = -846.67054836 energy(sigma->0) = -846.57023863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.5413000E-03 (-0.3960203E-05) number of electron 560.0000355 magnetization augmentation part 41.6694916 magnetization Broyden mixing: rms(total) = 0.10627E-02 rms(broyden)= 0.10612E-02 rms(prec ) = 0.12606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 6.8626 3.0985 2.5599 2.2795 1.1865 1.1865 1.1550 1.0103 1.0103 0.8857 0.8088 0.8088 0.7801 0.6063 0.6063 0.3464 0.3464 0.3138 0.5328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78091.73794719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85683242 PAW double counting = 82483.67496100 -82087.09262863 entropy T*S EENTRO = 0.15033753 eigenvalues EBANDS = -5194.06035380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52062506 eV energy without entropy = -846.67096259 energy(sigma->0) = -846.57073757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1396132E-03 (-0.1390491E-05) number of electron 560.0000355 magnetization augmentation part 41.6694477 magnetization Broyden mixing: rms(total) = 0.60267E-03 rms(broyden)= 0.60070E-03 rms(prec ) = 0.72043E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 7.1783 3.2956 2.5790 2.2138 1.3570 1.3570 1.1183 1.1183 1.0149 0.8779 0.8779 0.8125 0.7499 0.7499 0.6064 0.6064 0.3464 0.3464 0.3138 0.5244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78091.86190112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85690323 PAW double counting = 82481.16427435 -82084.58184719 entropy T*S EENTRO = 0.15036117 eigenvalues EBANDS = -5193.93672872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52076467 eV energy without entropy = -846.67112584 energy(sigma->0) = -846.57088506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8635253E-04 (-0.5863542E-06) number of electron 560.0000355 magnetization augmentation part 41.6695051 magnetization Broyden mixing: rms(total) = 0.37734E-03 rms(broyden)= 0.37660E-03 rms(prec ) = 0.45573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 7.6256 3.2995 2.5379 2.5379 1.9326 1.5028 0.9820 0.9820 1.0293 1.0060 1.0060 0.7971 0.7971 0.7978 0.7978 0.6063 0.6063 0.3464 0.3464 0.3138 0.5282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78091.89328666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85638763 PAW double counting = 82480.42638644 -82083.84387330 entropy T*S EENTRO = 0.15033093 eigenvalues EBANDS = -5193.90496968 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52085102 eV energy without entropy = -846.67118195 energy(sigma->0) = -846.57096133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5019368E-04 (-0.3067174E-06) number of electron 560.0000355 magnetization augmentation part 41.6695192 magnetization Broyden mixing: rms(total) = 0.35891E-03 rms(broyden)= 0.35782E-03 rms(prec ) = 0.44771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 7.7613 3.7639 2.5680 2.5680 2.0807 1.0782 1.0782 1.2063 1.2063 1.0267 1.0267 0.9210 0.7922 0.7922 0.7746 0.7746 0.6063 0.6063 0.3464 0.3464 0.3138 0.5278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78091.92793826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85665528 PAW double counting = 82478.96800930 -82082.38524377 entropy T*S EENTRO = 0.15030143 eigenvalues EBANDS = -5193.87085881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52090121 eV energy without entropy = -846.67120264 energy(sigma->0) = -846.57100169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1820254E-04 (-0.1797174E-06) number of electron 560.0000355 magnetization augmentation part 41.6695123 magnetization Broyden mixing: rms(total) = 0.15272E-03 rms(broyden)= 0.15035E-03 rms(prec ) = 0.18597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 7.8963 4.0924 2.7060 2.4432 2.4432 1.3686 1.3686 1.1194 1.1194 1.0601 1.0601 0.9061 0.9061 0.7670 0.7670 0.6063 0.6063 0.7209 0.7209 0.3464 0.3464 0.3138 0.5283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78091.93082812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85670567 PAW double counting = 82478.85798588 -82082.27522427 entropy T*S EENTRO = 0.15024466 eigenvalues EBANDS = -5193.86797686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52091942 eV energy without entropy = -846.67116407 energy(sigma->0) = -846.57100097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.7440067E-05 (-0.1530599E-06) number of electron 560.0000355 magnetization augmentation part 41.6695123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.97100263 -Hartree energ DENC = -78091.93276562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85691796 PAW double counting = 82479.03208810 -82082.44927935 entropy T*S EENTRO = 0.15021329 eigenvalues EBANDS = -5193.86627487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52092686 eV energy without entropy = -846.67114015 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 57523.70307 57531.60113-68971.52183 29.97225 290.59932 -183.13105 Hartree 67631.96510 67293.10740-56833.16245 38.70106 283.74857 -70.55554 E(xc) -2611.17432 -2609.32770 -2610.85959 0.86512 -0.11410 -0.45824 Local ************************117915.42962 -43.51664 -576.68577 211.48813 n-local -802.39491 -794.84453 -778.60814 -8.72674 -0.89684 -2.87956 augment 337.02523 331.15089 328.68445 -0.49580 0.29031 2.94585 Kinetic 10560.02529 10465.80765 10424.88546 -10.09418 3.00799 44.76855 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5133500 -25.3486854 -41.5552908 6.7050540 -0.0505063 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-.953E+02 -.797E+02 0.497E+02 0.355E-12 0.270E-12 0.128E-11 0.953E+02 0.797E+02 -.497E+02 0.180E-02 -.357E-02 0.953E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.049568 0.004777 0.047043 3.58959 1.21708 7.20073 -0.061334 -0.049913 0.027809 2.94643 0.87054 14.27096 -0.014934 0.031453 0.043458 0.92656 3.88259 3.51145 -0.025071 -0.003460 0.085411 0.85831 3.73111 10.84176 -0.212204 0.290494 -0.683946 3.37277 3.62283 5.36114 0.018197 0.009492 0.076128 3.32801 3.40221 12.58032 -0.014975 -0.039944 -0.073552 1.20356 6.15965 8.95365 -0.040652 -0.161182 0.092303 3.64701 6.09212 7.18926 0.037366 0.017990 0.112718 3.05790 5.81536 14.36280 0.038901 0.082967 0.051420 1.05408 8.74028 3.43899 0.016516 0.001130 0.093876 0.80825 8.54511 10.86511 0.157977 0.043347 -0.074966 3.45220 8.50379 5.35799 -0.001636 -0.043081 0.096648 3.30531 8.20807 12.61644 0.029218 0.020687 -0.029995 6.03615 1.69686 9.06506 0.064309 -0.091164 -0.220485 8.42030 0.97298 7.22532 0.068565 0.003629 0.002059 7.88902 1.21521 14.47496 0.052728 0.027021 0.019149 5.76205 3.60490 3.48479 0.011975 0.020021 0.081783 5.79472 4.14746 10.80471 -0.201968 0.895043 -0.322809 8.20043 3.39586 5.38124 0.033748 -0.002207 0.100582 8.11391 3.45234 12.56190 -0.011830 0.017616 0.005908 6.10805 6.62384 9.02796 -0.056716 -0.073635 0.118408 8.48264 5.90085 7.15209 -0.014299 0.030763 0.092125 7.92907 6.43783 15.32364 -0.012948 0.031605 0.056197 5.83325 8.48218 3.46283 -0.001067 0.013670 0.088349 5.69748 9.02149 10.85720 0.318181 -0.654087 0.490926 8.29882 8.29484 5.30974 0.010639 -0.017184 0.127617 8.13102 8.34881 12.78125 0.106768 0.044960 -0.014778 9.39007 3.80421 15.24670 -0.029322 -0.029073 -0.020103 5.25793 2.18054 15.30397 -0.021483 -0.036282 -0.039202 5.96202 4.81625 16.89780 0.025031 0.082942 0.098618 0.64439 0.17696 2.42622 -0.010910 -0.009273 -0.032600 0.74100 0.30869 10.27768 -0.135015 0.047864 -0.156894 2.88448 2.37469 6.29324 -0.005271 0.042039 -0.022516 2.96304 1.82770 12.93508 0.026253 -0.051051 0.047034 1.45151 2.64674 2.52576 0.005963 0.007704 -0.041777 1.46876 2.72366 9.72716 -0.032514 -0.082342 -0.057869 4.02164 4.79926 6.28100 0.008595 -0.111145 -0.061029 3.41966 4.29747 13.93769 0.007409 -0.025047 0.014314 4.47974 3.03892 4.31776 0.056707 -0.021568 -0.052196 4.31661 3.68215 11.26569 -0.476311 -0.681830 1.290798 2.11706 4.27240 4.55941 -0.072247 0.018641 -0.055807 1.87722 3.95303 12.04700 -0.003659 -0.000674 -0.003186 2.55190 0.71329 8.35220 0.041509 0.001973 -0.030594 1.45642 0.71639 14.92044 0.006708 -0.007665 -0.052986 0.08341 1.43866 7.87971 -0.020301 0.030874 -0.046427 8.73078 2.27189 15.42653 -0.037736 0.019736 -0.016531 0.44175 5.09899 2.57529 0.004570 -0.002308 -0.019167 0.63773 5.16482 10.10864 -0.232041 0.112320 -0.324752 2.95125 7.26048 6.28911 -0.024932 0.084144 -0.069726 3.59013 6.69957 13.09409 0.008926 -0.069885 0.019121 1.56248 7.45987 2.50371 0.001872 -0.012750 -0.033900 1.35048 7.61258 9.66019 -0.016085 0.094611 0.106864 4.05657 9.69745 6.29069 0.017136 -0.063286 -0.044796 3.63607 9.19970 13.86741 -0.009674 -0.001138 0.006377 4.59099 7.91576 4.35308 0.062880 0.008200 -0.045455 4.23281 8.50859 11.33557 0.371535 0.266494 -0.451496 2.22236 9.13945 4.50719 -0.069862 0.020676 -0.057672 1.76062 8.48542 12.18270 -0.000456 -0.004603 -0.002812 2.64685 5.65476 8.40204 0.017051 0.022790 -0.051847 0.22681 6.28753 7.66557 0.012122 0.047705 -0.047004 9.03688 5.30545 15.88962 0.029813 -0.030777 -0.023591 5.38392 9.65427 2.45359 0.028707 -0.019166 -0.028869 5.55520 0.81078 10.34841 0.084235 -0.039849 0.241600 7.91224 1.92803 6.01403 -0.023899 0.064054 -0.029588 7.59798 1.97128 13.04417 -0.013199 -0.003150 -0.016857 6.28554 2.33641 2.54176 -0.006981 -0.005816 -0.033693 6.36658 3.19261 9.61539 0.062878 -0.049972 0.200013 8.51294 4.36385 6.64820 -0.005894 -0.107803 -0.089812 8.92380 4.19787 13.73322 0.019981 0.018005 0.027930 9.44878 3.23774 4.36018 0.094032 -0.016571 -0.078724 9.16950 3.21020 11.41731 1.065845 -0.322509 -1.700509 6.92645 3.97821 4.56292 -0.072115 0.021658 -0.052489 6.82855 4.26496 12.05561 0.006811 -0.000680 0.018850 7.34095 0.97883 8.43504 -0.099710 0.032260 0.065645 6.47540 1.03038 15.30392 0.034667 -0.043386 -0.025567 4.89956 1.84076 7.92183 0.038568 0.016199 0.052777 3.80640 1.48353 15.53111 -0.020598 -0.047947 -0.023669 5.34721 4.79373 2.48188 0.013792 0.008960 -0.047584 5.67529 5.67096 10.26805 -0.193237 0.028388 -0.326110 7.99725 6.80777 5.89551 -0.018501 0.076214 -0.070090 8.02413 7.01583 13.76257 0.000174 -0.015306 0.024718 6.32564 7.19929 2.52386 0.009428 0.001739 -0.030736 6.26555 8.12359 9.63228 -0.016465 0.118491 -0.053054 8.61515 9.23336 6.60173 0.006489 -0.074345 -0.061184 8.57834 9.54639 13.93548 -0.000599 0.015896 -0.040748 9.54610 8.16156 4.28925 0.094338 -0.005270 -0.074068 9.07397 8.10290 11.39116 -1.019252 0.246134 2.100794 7.02883 8.89158 4.49465 -0.085645 0.052740 -0.077322 6.70099 8.85136 12.16827 -0.028767 0.024084 0.002861 7.51065 6.08997 8.43386 0.002164 -0.015822 -0.031192 6.50215 5.68784 15.59911 0.052914 -0.037470 -0.006241 5.01577 6.66898 7.83504 -0.035191 0.015132 -0.084287 3.91708 5.99669 15.72805 -0.132158 0.247798 0.247617 5.41366 3.36377 16.38267 0.064064 -0.042678 -0.001430 5.26269 2.71221 13.73827 -0.006259 0.024417 -0.021219 8.15850 7.65971 16.40110 -0.010573 -0.000004 -0.037714 1.17468 3.59678 15.75173 -0.004687 -0.023240 0.000264 1.52002 6.32272 14.57913 -0.048655 0.012437 -0.040280 7.22281 4.41483 17.89850 0.030755 -0.068797 -0.009847 4.90999 5.59581 17.92439 0.125870 -0.054868 0.034647 0.95210 1.12076 2.52247 -0.001054 -0.003722 0.005030 1.89314 2.93082 1.70904 0.006756 -0.012185 0.018216 0.88183 5.99330 2.57623 -0.000560 -0.007540 0.010403 1.99364 7.70856 1.66965 0.000998 -0.009885 0.033733 5.71907 0.84666 2.54068 0.000966 -0.013001 -0.012649 6.66177 2.60193 1.68657 0.001548 -0.006325 0.023157 5.72170 5.71592 2.54705 0.005360 -0.006320 0.007813 6.71525 7.45201 1.67072 0.007590 -0.012780 0.030110 5.95510 2.27251 13.19525 0.037131 0.025322 -0.017893 0.77456 0.15941 14.49407 0.017388 0.021806 0.003187 7.53700 8.40609 16.34341 0.052105 -0.013090 0.021321 1.43966 2.65369 15.78281 0.009865 0.029122 0.001765 1.04912 6.02503 15.38075 -0.043352 0.012653 -0.005061 7.93733 5.06826 17.95970 0.121965 -0.018708 -0.008027 5.25131 5.56333 18.83565 -0.019745 -0.034601 -0.044387 3.59046 6.45357 16.52274 0.057569 -0.099528 -0.202126 ----------------------------------------------------------------------------------- total drift: 0.028503 -0.025689 0.065106 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5209268573 eV energy without entropy= -846.6711401501 energy(sigma->0) = -846.57099795 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.981 0.498 2.108 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.476 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.996 0.510 2.138 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.124 13 0.619 0.974 0.508 2.102 14 0.628 1.001 0.529 2.158 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.471 2.036 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.636 1.033 0.558 2.227 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.933 0.458 2.009 25 0.629 0.983 0.501 2.112 26 0.615 0.967 0.503 2.085 27 0.617 0.981 0.519 2.116 28 0.598 0.883 0.424 1.904 29 0.622 0.951 0.470 2.043 30 0.624 0.971 0.492 2.086 31 0.618 0.941 0.464 2.023 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.972 0.006 4.215 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 3.000 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 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 2.993 0.006 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.983 0.007 4.231 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 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 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 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 2.953 0.006 4.199 77 1.231 3.006 0.005 4.241 78 1.242 2.972 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 2.963 0.004 4.196 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 2.945 0.005 4.183 87 1.229 3.008 0.004 4.242 88 1.238 2.952 0.005 4.195 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.217 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.241 2.981 0.010 4.232 95 1.228 3.002 0.004 4.234 96 1.246 2.978 0.011 4.234 97 1.244 2.952 0.011 4.207 98 1.246 2.956 0.011 4.213 99 1.244 2.962 0.010 4.216 100 1.244 2.954 0.011 4.209 101 1.248 2.944 0.011 4.203 102 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 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 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 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 108.14 239.29 16.10 363.53 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): 1059.495 User time (sec): 853.504 System time (sec): 205.991 Elapsed time (sec): 1060.212 Maximum memory used (kb): 946968. Average memory used (kb): N/A Minor page faults: 343229 Major page faults: 0 Voluntary context switches: 24711