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 04:35:11 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 1.62 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 1.59 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 0.538- 57 1.61 51 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 1.63 97 1.64 82 1.66 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 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 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.67 31 0.612 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 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 0.187 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 0.369 0.687 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 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 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 0.545 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 0.664 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 0.824 0.720 0.588- 28 1.66 24 1.66 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.881 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 0.668 0.584 0.666- 24 1.63 31 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.672- 117 0.96 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 1.64 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 0.742 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 0.234 0.563- 96 0.98 111 0.079 0.016 0.619- 45 0.98 112 0.774 0.863 0.698- 97 0.97 113 0.148 0.272 0.674- 98 0.98 114 0.108 0.618 0.656- 99 0.98 115 0.815 0.520 0.766- 100 0.97 116 0.539 0.571 0.804- 101 0.97 117 0.368 0.662 0.705- 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 0.302440620 0.089236200 0.609145110 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341549190 0.348923560 0.537006580 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.313873960 0.596749610 0.613293420 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339311620 0.842484880 0.538487050 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.809610320 0.124808570 0.617878390 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832699070 0.354339340 0.536184960 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813792550 0.660870140 0.654045480 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834715710 0.856747380 0.545568860 0.963548900 0.390448830 0.650793000 0.539612530 0.223462980 0.653137100 0.611732660 0.494532820 0.721266420 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304286350 0.187334480 0.552143530 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.350906210 0.440881730 0.595005230 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192728530 0.405642960 0.514219860 0.261885800 0.073200270 0.356510000 0.149439640 0.073511180 0.636789630 0.008559350 0.147641230 0.336342060 0.895811070 0.233355420 0.658480630 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.368645990 0.687264340 0.558875900 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373062880 0.944037420 0.592021650 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180645280 0.870911470 0.519944260 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927462330 0.544595720 0.678176300 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.779708000 0.202354510 0.556780990 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915799800 0.430934690 0.586180670 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700791120 0.437699030 0.514600510 0.753356380 0.100451130 0.360046030 0.664444310 0.105541880 0.653120800 0.502812360 0.188906410 0.338139770 0.390628490 0.152163320 0.662863780 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823727800 0.720008300 0.587504460 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880629010 0.979973340 0.594729960 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687825810 0.908466890 0.519442340 0.770772090 0.624976230 0.359995680 0.667522970 0.583834870 0.665774480 0.514737690 0.684396840 0.334435130 0.401714100 0.616278770 0.671689550 0.555936490 0.345057250 0.699213770 0.540081800 0.278240660 0.586434640 0.837280420 0.785970130 0.699994550 0.120577690 0.369096990 0.672389340 0.155949600 0.648916100 0.622279150 0.741506640 0.452958870 0.764091740 0.503995500 0.574244220 0.765237480 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 0.611260530 0.233536990 0.563206640 0.079363990 0.016336170 0.618658240 0.773905550 0.862748150 0.697730540 0.147983670 0.272406180 0.673714830 0.107547300 0.618342020 0.656480850 0.815167790 0.520052740 0.766493840 0.538670460 0.570977470 0.804020330 0.368318320 0.662115780 0.705223530 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 0.30244062 0.08923620 0.60914511 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34154919 0.34892356 0.53700658 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31387396 0.59674961 0.61329342 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33931162 0.84248488 0.53848705 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.80961032 0.12480857 0.61787839 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83269907 0.35433934 0.53618496 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81379255 0.66087014 0.65404548 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83471571 0.85674738 0.54556886 0.96354890 0.39044883 0.65079300 0.53961253 0.22346298 0.65313710 0.61173266 0.49453282 0.72126642 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30428635 0.18733448 0.55214353 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35090621 0.44088173 0.59500523 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19272853 0.40564296 0.51421986 0.26188580 0.07320027 0.35651000 0.14943964 0.07351118 0.63678963 0.00855935 0.14764123 0.33634206 0.89581107 0.23335542 0.65848063 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36864599 0.68726434 0.55887590 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37306288 0.94403742 0.59202165 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18064528 0.87091147 0.51994426 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92746233 0.54459572 0.67817630 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.77970800 0.20235451 0.55678099 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91579980 0.43093469 0.58618067 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70079112 0.43769903 0.51460051 0.75335638 0.10045113 0.36004603 0.66444431 0.10554188 0.65312080 0.50281236 0.18890641 0.33813977 0.39062849 0.15216332 0.66286378 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82372780 0.72000830 0.58750446 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88062901 0.97997334 0.59472996 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68782581 0.90846689 0.51944234 0.77077209 0.62497623 0.35999568 0.66752297 0.58383487 0.66577448 0.51473769 0.68439684 0.33443513 0.40171410 0.61627877 0.67168955 0.55593649 0.34505725 0.69921377 0.54008180 0.27824066 0.58643464 0.83728042 0.78597013 0.69999455 0.12057769 0.36909699 0.67238934 0.15594960 0.64891610 0.62227915 0.74150664 0.45295887 0.76409174 0.50399550 0.57424422 0.76523748 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 0.61126053 0.23353699 0.56320664 0.07936399 0.01633617 0.61865824 0.77390555 0.86274815 0.69773054 0.14798367 0.27240618 0.67371483 0.10754730 0.61834202 0.65648085 0.81516779 0.52005274 0.76649384 0.53867046 0.57097747 0.80402033 0.36831832 0.66211578 0.70522353 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94707818 0.86954609 14.27085671 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32816460 3.40002282 12.58081831 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.05848831 5.81491916 14.36804199 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30636100 8.20944227 12.61550229 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.88910203 1.21617464 14.47545720 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11408620 3.45279592 12.56156966 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92985502 6.43973012 15.32276821 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13373699 8.34842063 12.78141267 9.38912882 3.80465834 15.24657015 5.25815717 2.17749479 15.30148697 5.96091879 4.81888605 16.89759888 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96506357 1.82544712 12.93544193 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.41934240 4.29609266 13.93959213 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87800847 3.95271481 12.04697833 2.55189904 0.71328685 8.35220220 1.45618767 0.71631646 14.91850368 0.08340505 1.43866339 7.87971415 8.72906973 2.27388989 15.42667349 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.59220449 6.69692365 13.09316574 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63524408 9.19900271 13.86969377 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76026541 8.48644006 12.18108774 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03748973 5.30671497 15.88809734 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.59772426 1.97180710 13.04408686 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92384631 4.19916552 13.73285316 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82873293 4.26507941 12.05589608 7.34094564 0.97882796 8.43504318 6.47455798 1.02843385 15.30110510 4.89956454 1.84076451 7.92183033 3.80640901 1.48272808 15.52936052 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02666728 7.01599128 13.76386649 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.58113087 9.54917382 13.93314319 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70239480 8.85239209 12.16932892 7.51064989 6.08996838 8.43386359 6.50455743 5.68907380 15.59755147 5.01576877 6.66898182 7.83503921 3.91443074 6.00521754 15.73612784 5.41722306 3.36234826 16.38095646 5.26272989 2.71126603 13.73880309 8.15872834 7.65874446 16.39924832 1.17494760 3.59659918 15.75252229 1.51962281 6.32324613 14.57855680 7.22547798 4.41377618 17.90089678 4.91109343 5.59561944 17.92773881 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 5.95631821 2.27565916 13.19462494 0.77334812 0.15918487 14.49372728 7.54118333 8.40689405 16.34620782 1.44200024 2.65441299 15.78357545 1.04797531 6.02532251 15.37982328 7.94325580 5.06756032 17.95717241 5.24897734 5.56378718 18.83633100 3.58901157 6.45186804 16.52175119 -------------------------------------------------------------------------------------------------------- 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) : 0.4236674E+04 (-0.2386339E+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 = 46079.26015368 -Hartree energ DENC = -76185.14247617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96491717 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00751507 eigenvalues EBANDS = -1930.46081095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.67418507 eV energy without entropy = 4236.68170014 energy(sigma->0) = 4236.67669009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4666754E+04 (-0.4568116E+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 = 46079.26015368 -Hartree energ DENC = -76185.14247617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96491717 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01161310 eigenvalues EBANDS = -6597.23409379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.07996960 eV energy without entropy = -430.09158270 energy(sigma->0) = -430.08384063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129419E+03 (-0.5107871E+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 = 46079.26015368 -Hartree energ DENC = -76185.14247617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96491717 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17701083 eigenvalues EBANDS = -7110.34142842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.02190650 eV energy without entropy = -943.19891733 energy(sigma->0) = -943.08091011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1216911E+02 (-0.1212434E+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 = 46079.26015368 -Hartree energ DENC = -76185.14247617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96491717 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18158350 eigenvalues EBANDS = -7122.51511264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.19101805 eV energy without entropy = -955.37260155 energy(sigma->0) = -955.25154588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3988506E+00 (-0.3983178E+00) number of electron 560.0000361 magnetization augmentation part 51.8887757 magnetization Broyden mixing: rms(total) = 0.81248E+01 rms(broyden)= 0.81191E+01 rms(prec ) = 0.84376E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -76185.14247617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96491717 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18120870 eigenvalues EBANDS = -7122.91358841 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.58986862 eV energy without entropy = -955.77107732 energy(sigma->0) = -955.65027152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1079802E+03 (-0.4715424E+02) number of electron 560.0000300 magnetization augmentation part 42.2506859 magnetization Broyden mixing: rms(total) = 0.37643E+01 rms(broyden)= 0.37619E+01 rms(prec ) = 0.37980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -77512.25168378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.81800648 PAW double counting = 45890.79011829 -45494.16103530 entropy T*S EENTRO = 0.06616433 eigenvalues EBANDS = -5747.84854452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.60964982 eV energy without entropy = -847.67581415 energy(sigma->0) = -847.63170460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6095082E+00 (-0.1489604E+01) number of electron 560.0000300 magnetization augmentation part 41.5647209 magnetization Broyden mixing: rms(total) = 0.14801E+01 rms(broyden)= 0.14799E+01 rms(prec ) = 0.15098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 1.2862 1.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -77730.02769900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.96979654 PAW double counting = 65477.36055074 -65080.41056699 entropy T*S EENTRO = 0.09655912 eigenvalues EBANDS = -5540.96610675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00014167 eV energy without entropy = -847.09670079 energy(sigma->0) = -847.03232804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3231798E+00 (-0.1766685E+00) number of electron 560.0000303 magnetization augmentation part 41.7852794 magnetization Broyden mixing: rms(total) = 0.60301E+00 rms(broyden)= 0.60293E+00 rms(prec ) = 0.62246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 1.0763 1.0763 2.3130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -77843.50904701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.02474317 PAW double counting = 75894.77171224 -75497.84545610 entropy T*S EENTRO = 0.04232727 eigenvalues EBANDS = -5431.13856606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67696182 eV energy without entropy = -846.71928909 energy(sigma->0) = -846.69107091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.8564385E-01 (-0.7583170E-01) number of electron 560.0000300 magnetization augmentation part 41.7060726 magnetization Broyden mixing: rms(total) = 0.15521E+00 rms(broyden)= 0.15490E+00 rms(prec ) = 0.17159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.4696 1.1241 1.1241 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -77963.99945828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15702443 PAW double counting = 82690.25476807 -82293.88895344 entropy T*S EENTRO = 0.07086998 eigenvalues EBANDS = -5315.16289342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59131798 eV energy without entropy = -846.66218796 energy(sigma->0) = -846.61494130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.4631303E-01 (-0.1774350E-01) number of electron 560.0000303 magnetization augmentation part 41.6769899 magnetization Broyden mixing: rms(total) = 0.14928E+00 rms(broyden)= 0.14873E+00 rms(prec ) = 0.16568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 2.5022 1.1395 1.1395 0.6283 0.6283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -77989.82063542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12030059 PAW double counting = 83127.75892851 -82731.40749242 entropy T*S EENTRO = 0.12813614 eigenvalues EBANDS = -5290.30156702 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54500494 eV energy without entropy = -846.67314109 energy(sigma->0) = -846.58771699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.1626587E-01 (-0.1027549E-01) number of electron 560.0000300 magnetization augmentation part 41.6752676 magnetization Broyden mixing: rms(total) = 0.99999E-01 rms(broyden)= 0.99424E-01 rms(prec ) = 0.11342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 2.5505 1.2448 1.0975 0.7906 0.7906 0.3953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -77997.58590173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27022009 PAW double counting = 83089.85428550 -82693.47431112 entropy T*S EENTRO = 0.13382606 eigenvalues EBANDS = -5282.70418255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52873908 eV energy without entropy = -846.66256513 energy(sigma->0) = -846.57334776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.1606676E-02 (-0.1343110E-01) number of electron 560.0000301 magnetization augmentation part 41.6757742 magnetization Broyden mixing: rms(total) = 0.82380E-01 rms(broyden)= 0.81917E-01 rms(prec ) = 0.10228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 2.5478 1.6793 0.9494 0.9494 0.5919 0.5919 0.4370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78009.28561087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45112556 PAW double counting = 83020.63751271 -82624.22246093 entropy T*S EENTRO = 0.13549443 eigenvalues EBANDS = -5271.22051797 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52713240 eV energy without entropy = -846.66262683 energy(sigma->0) = -846.57229721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.8282979E-02 (-0.1127112E-01) number of electron 560.0000300 magnetization augmentation part 41.6754101 magnetization Broyden mixing: rms(total) = 0.74981E-01 rms(broyden)= 0.74277E-01 rms(prec ) = 0.94610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0686 2.5560 1.6491 0.8905 0.8905 1.0148 0.8641 0.4276 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78019.09267595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56809603 PAW double counting = 82753.82362480 -82357.35447171 entropy T*S EENTRO = 0.14233500 eigenvalues EBANDS = -5261.58308227 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51884942 eV energy without entropy = -846.66118442 energy(sigma->0) = -846.56629442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3741 total energy-change (2. order) : 0.5846948E-02 (-0.4277852E-02) number of electron 560.0000301 magnetization augmentation part 41.6725647 magnetization Broyden mixing: rms(total) = 0.41143E-01 rms(broyden)= 0.40769E-01 rms(prec ) = 0.50958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0751 2.5465 2.3183 1.0348 1.0348 0.7619 0.7619 0.4924 0.4532 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78028.47119060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63119794 PAW double counting = 82676.73112504 -82280.24169620 entropy T*S EENTRO = 0.14301038 eigenvalues EBANDS = -5252.28277371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51300247 eV energy without entropy = -846.65601285 energy(sigma->0) = -846.56067260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3701426E-02 (-0.1840743E-02) number of electron 560.0000301 magnetization augmentation part 41.6734230 magnetization Broyden mixing: rms(total) = 0.24891E-01 rms(broyden)= 0.24699E-01 rms(prec ) = 0.35478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0681 2.5154 2.5154 1.0584 1.0584 0.9050 0.9050 0.5493 0.5493 0.3697 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78041.15401127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72456918 PAW double counting = 82448.66742120 -82052.12271208 entropy T*S EENTRO = 0.14603126 eigenvalues EBANDS = -5239.74792402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50930105 eV energy without entropy = -846.65533231 energy(sigma->0) = -846.55797813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.6233061E-04 (-0.7711688E-03) number of electron 560.0000301 magnetization augmentation part 41.6733026 magnetization Broyden mixing: rms(total) = 0.22659E-01 rms(broyden)= 0.22597E-01 rms(prec ) = 0.30226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 2.5957 2.5957 1.1261 1.1261 0.9198 0.9198 0.8304 0.4710 0.4710 0.3687 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78049.78128589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75469272 PAW double counting = 82394.98871117 -81998.42532528 entropy T*S EENTRO = 0.14772459 eigenvalues EBANDS = -5231.17108070 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50923872 eV energy without entropy = -846.65696331 energy(sigma->0) = -846.55848025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) :-0.7671885E-03 (-0.5770900E-03) number of electron 560.0000301 magnetization augmentation part 41.6751636 magnetization Broyden mixing: rms(total) = 0.16799E-01 rms(broyden)= 0.16698E-01 rms(prec ) = 0.22494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0846 2.7165 2.5981 1.1674 1.1674 1.1425 1.1425 0.7421 0.7421 0.4920 0.4920 0.3520 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78058.43242646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78877963 PAW double counting = 82381.92579631 -81985.34615717 entropy T*S EENTRO = 0.14765108 eigenvalues EBANDS = -5222.57097396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51000590 eV energy without entropy = -846.65765699 energy(sigma->0) = -846.55922293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.2246095E-02 (-0.3675699E-03) number of electron 560.0000301 magnetization augmentation part 41.6741449 magnetization Broyden mixing: rms(total) = 0.10222E-01 rms(broyden)= 0.10136E-01 rms(prec ) = 0.14437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1167 3.1006 2.5910 1.3948 1.2470 1.2470 1.1503 0.7697 0.7697 0.5776 0.5335 0.5335 0.3422 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78067.58385812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82453768 PAW double counting = 82402.39192915 -82005.80871095 entropy T*S EENTRO = 0.14945670 eigenvalues EBANDS = -5213.46293112 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51225200 eV energy without entropy = -846.66170870 energy(sigma->0) = -846.56207090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3106654E-02 (-0.1422423E-03) number of electron 560.0000301 magnetization augmentation part 41.6731934 magnetization Broyden mixing: rms(total) = 0.61201E-02 rms(broyden)= 0.60930E-02 rms(prec ) = 0.88938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 3.7862 2.5989 2.2014 1.0348 1.0451 1.0451 0.9657 0.9657 0.6506 0.6506 0.5016 0.5016 0.2606 0.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78075.26947276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85539557 PAW double counting = 82411.72530663 -82015.13950399 entropy T*S EENTRO = 0.14980349 eigenvalues EBANDS = -5205.81421226 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51535865 eV energy without entropy = -846.66516214 energy(sigma->0) = -846.56529315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3181010E-02 (-0.7329395E-04) number of electron 560.0000301 magnetization augmentation part 41.6728770 magnetization Broyden mixing: rms(total) = 0.54776E-02 rms(broyden)= 0.54277E-02 rms(prec ) = 0.73675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 4.5042 2.6019 2.3578 1.1944 1.1944 1.0296 1.0296 0.9464 0.7315 0.7315 0.5236 0.5236 0.5000 0.2605 0.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78081.51678516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87004875 PAW double counting = 82437.79609717 -82041.21206858 entropy T*S EENTRO = 0.15034655 eigenvalues EBANDS = -5199.58350306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51853966 eV energy without entropy = -846.66888621 energy(sigma->0) = -846.56865518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1882189E-02 (-0.3360547E-04) number of electron 560.0000301 magnetization augmentation part 41.6726834 magnetization Broyden mixing: rms(total) = 0.42946E-02 rms(broyden)= 0.42903E-02 rms(prec ) = 0.53557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 5.0462 2.6196 2.2001 1.6549 1.1084 1.1084 0.9756 0.9756 0.7763 0.7763 0.5530 0.5530 0.5170 0.5170 0.2606 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78084.71887637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87582404 PAW double counting = 82446.74957441 -82050.16814112 entropy T*S EENTRO = 0.15065142 eigenvalues EBANDS = -5196.38677890 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52042185 eV energy without entropy = -846.67107327 energy(sigma->0) = -846.57063899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.9322232E-03 (-0.1227607E-04) number of electron 560.0000301 magnetization augmentation part 41.6724875 magnetization Broyden mixing: rms(total) = 0.21931E-02 rms(broyden)= 0.21579E-02 rms(prec ) = 0.27852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 5.6441 2.6530 2.3533 1.6778 1.0848 1.0848 1.1096 1.1096 0.7874 0.7874 0.6682 0.5662 0.5662 0.5400 0.5400 0.2605 0.3417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78085.89871333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87660668 PAW double counting = 82444.88709432 -82048.30696662 entropy T*S EENTRO = 0.15062064 eigenvalues EBANDS = -5195.20732043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52135408 eV energy without entropy = -846.67197472 energy(sigma->0) = -846.57156096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.6160784E-03 (-0.6182372E-05) number of electron 560.0000301 magnetization augmentation part 41.6724793 magnetization Broyden mixing: rms(total) = 0.14937E-02 rms(broyden)= 0.14906E-02 rms(prec ) = 0.18406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 6.3905 2.9469 2.5393 1.6568 1.6568 1.0910 1.0910 0.8923 0.8923 0.7727 0.7402 0.7402 0.5503 0.5503 0.5151 0.5151 0.2606 0.3417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78086.47923915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87387720 PAW double counting = 82449.69922470 -82053.12030577 entropy T*S EENTRO = 0.15036097 eigenvalues EBANDS = -5194.62321276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52197015 eV energy without entropy = -846.67233112 energy(sigma->0) = -846.57209048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.4768588E-03 (-0.4883758E-05) number of electron 560.0000301 magnetization augmentation part 41.6727743 magnetization Broyden mixing: rms(total) = 0.15263E-02 rms(broyden)= 0.15179E-02 rms(prec ) = 0.17690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 6.8477 3.0445 2.5691 2.0875 1.3645 1.0943 1.0943 1.0217 1.0217 0.7686 0.7686 0.7074 0.7074 0.5367 0.5367 0.5189 0.5189 0.2606 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78086.96022237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87088772 PAW double counting = 82453.65206852 -82057.07396825 entropy T*S EENTRO = 0.15029985 eigenvalues EBANDS = -5194.13883716 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52244701 eV energy without entropy = -846.67274686 energy(sigma->0) = -846.57254696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1423851E-03 (-0.1872889E-05) number of electron 560.0000301 magnetization augmentation part 41.6726752 magnetization Broyden mixing: rms(total) = 0.80665E-03 rms(broyden)= 0.80205E-03 rms(prec ) = 0.97945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 7.0424 3.0526 2.5324 1.9868 1.4075 1.1702 1.1702 1.1460 1.1460 0.8230 0.8230 0.7655 0.7655 0.2606 0.3416 0.5435 0.5435 0.5982 0.5556 0.5556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78087.11212077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87201658 PAW double counting = 82451.79638980 -82055.21853663 entropy T*S EENTRO = 0.15028426 eigenvalues EBANDS = -5193.98794731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52258940 eV energy without entropy = -846.67287366 energy(sigma->0) = -846.57268415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.9197740E-04 (-0.1014911E-05) number of electron 560.0000301 magnetization augmentation part 41.6726037 magnetization Broyden mixing: rms(total) = 0.50981E-03 rms(broyden)= 0.50823E-03 rms(prec ) = 0.61903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 7.4311 3.3508 2.4210 2.4210 2.2768 1.0246 1.0246 1.1325 1.1325 0.9719 0.8431 0.8431 0.7759 0.7759 0.7000 0.2606 0.3416 0.5428 0.5428 0.5365 0.5365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78087.20158012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87257511 PAW double counting = 82450.65404709 -82054.07608369 entropy T*S EENTRO = 0.15032379 eigenvalues EBANDS = -5193.89928823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52268137 eV energy without entropy = -846.67300517 energy(sigma->0) = -846.57278931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.9379727E-04 (-0.4824315E-06) number of electron 560.0000301 magnetization augmentation part 41.6726059 magnetization Broyden mixing: rms(total) = 0.34358E-03 rms(broyden)= 0.34169E-03 rms(prec ) = 0.42329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 7.7402 3.7510 2.5569 2.5569 1.8900 1.2619 1.0505 1.0505 1.0731 1.0731 0.9044 0.9044 0.7912 0.7912 0.7109 0.7109 0.2606 0.3416 0.5423 0.5423 0.5361 0.5361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78087.23381507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87253426 PAW double counting = 82449.12736291 -82052.54906800 entropy T*S EENTRO = 0.15024692 eigenvalues EBANDS = -5193.86736086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52277517 eV energy without entropy = -846.67302210 energy(sigma->0) = -846.57285748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1892373E-04 (-0.3103370E-06) number of electron 560.0000301 magnetization augmentation part 41.6726096 magnetization Broyden mixing: rms(total) = 0.20108E-03 rms(broyden)= 0.20046E-03 rms(prec ) = 0.23506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 7.7624 4.0239 2.5610 2.5610 1.7841 1.4981 1.0944 1.0944 1.0762 1.0762 0.8697 0.8697 0.8939 0.8939 0.7337 0.7337 0.2606 0.3416 0.6535 0.5433 0.5433 0.5400 0.5400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78087.24345839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87246951 PAW double counting = 82448.91192088 -82052.33353669 entropy T*S EENTRO = 0.15020644 eigenvalues EBANDS = -5193.85772052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52279410 eV energy without entropy = -846.67300054 energy(sigma->0) = -846.57286291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9439820E-05 (-0.1374287E-06) number of electron 560.0000301 magnetization augmentation part 41.6726096 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.26015368 -Hartree energ DENC = -78087.23397441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87237844 PAW double counting = 82448.93605594 -82052.35756059 entropy T*S EENTRO = 0.15017148 eigenvalues EBANDS = -5193.86719907 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52280354 eV energy without entropy = -846.67297502 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 57519.93312 57527.37123-68968.23291 29.63433 292.14194 -187.92434 Hartree 67628.58454 67290.44903-56831.83017 38.31510 284.22145 -72.28085 E(xc) -2611.17764 -2609.33418 -2610.86827 0.86623 -0.11562 -0.45703 Local ************************117911.44324 -42.91267 -578.44685 217.31097 n-local -802.68465 -795.15249 -778.88393 -8.67032 -0.90033 -3.03468 augment 337.06045 331.19547 328.69555 -0.49257 0.28315 2.98569 Kinetic 10560.03439 10465.99864 10424.85695 -10.17563 2.97344 45.20129 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6701617 -25.6482587 -41.2223409 6.5644705 0.1571763 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-.955E+02 -.793E+02 0.482E+02 -.412E-12 0.284E-13 -.202E-11 0.955E+02 0.793E+02 -.481E+02 -.632E-03 0.402E-03 0.227E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.051443 0.003842 0.049094 3.58959 1.21708 7.20073 -0.061870 -0.049708 0.027253 2.94708 0.86955 14.27086 -0.073405 0.030655 0.046394 0.92656 3.88259 3.51145 -0.025180 -0.003304 0.085362 0.85831 3.73111 10.84176 -0.196947 0.293322 -0.671282 3.37277 3.62283 5.36114 0.018112 0.009629 0.075735 3.32816 3.40002 12.58082 -0.011174 0.013973 -0.059540 1.20356 6.15965 8.95365 -0.039877 -0.160178 0.093882 3.64701 6.09212 7.18926 0.035859 0.017405 0.112935 3.05849 5.81492 14.36804 0.096963 0.124940 -0.039672 1.05408 8.74028 3.43899 0.016494 0.001213 0.093927 0.80825 8.54511 10.86511 0.148236 0.047821 -0.109939 3.45220 8.50379 5.35799 -0.001802 -0.043122 0.096071 3.30636 8.20944 12.61550 -0.015065 -0.121889 0.070057 6.03615 1.69686 9.06506 0.064842 -0.089895 -0.221450 8.42030 0.97298 7.22532 0.069252 0.003937 0.001644 7.88910 1.21617 14.47546 0.063490 0.009991 -0.029240 5.76205 3.60490 3.48479 0.011984 0.020119 0.081780 5.79472 4.14746 10.80471 -0.203427 0.896712 -0.315346 8.20043 3.39586 5.38124 0.033767 -0.002064 0.100243 8.11409 3.45280 12.56157 -0.005416 0.013116 0.026720 6.10805 6.62384 9.02796 -0.057096 -0.077740 0.117744 8.48264 5.90085 7.15209 -0.013035 0.030716 0.091625 7.92986 6.43973 15.32277 0.001182 -0.035698 0.056004 5.83325 8.48218 3.46283 -0.001075 0.013806 0.088337 5.69748 9.02149 10.85720 0.359322 -0.651561 0.517733 8.29882 8.29484 5.30974 0.010663 -0.017097 0.127065 8.13374 8.34842 12.78141 0.051327 0.080227 -0.011473 9.38913 3.80466 15.24657 0.028050 -0.010526 -0.013562 5.25816 2.17749 15.30149 -0.015561 0.049757 0.052355 5.96092 4.81889 16.89760 0.128102 -0.013137 0.101324 0.64439 0.17696 2.42622 -0.011048 -0.009266 -0.032876 0.74100 0.30869 10.27768 -0.138259 0.050968 -0.161970 2.88448 2.37469 6.29324 -0.005215 0.041938 -0.022354 2.96506 1.82545 12.93544 0.021039 -0.026520 0.015672 1.45151 2.64674 2.52576 0.005990 0.007740 -0.041913 1.46876 2.72366 9.72716 -0.032917 -0.083151 -0.059303 4.02164 4.79926 6.28100 0.008796 -0.110945 -0.061007 3.41934 4.29609 13.93959 0.002838 0.003318 0.038684 4.47974 3.03892 4.31776 0.056588 -0.021567 -0.052147 4.31661 3.68215 11.26569 -0.477781 -0.690382 1.303143 2.11706 4.27240 4.55941 -0.072179 0.018689 -0.055727 1.87801 3.95271 12.04698 -0.007332 -0.014880 -0.006072 2.55190 0.71329 8.35220 0.042232 0.001874 -0.030811 1.45619 0.71632 14.91850 0.004266 -0.003379 -0.044134 0.08341 1.43866 7.87971 -0.020726 0.031088 -0.047316 8.72907 2.27389 15.42667 -0.045090 -0.000701 -0.005884 0.44175 5.09899 2.57529 0.004502 -0.002264 -0.019317 0.63773 5.16482 10.10864 -0.232512 0.110992 -0.323422 2.95125 7.26048 6.28911 -0.024783 0.084282 -0.069701 3.59220 6.69692 13.09317 -0.040340 -0.000591 0.074035 1.56248 7.45987 2.50371 0.001910 -0.012696 -0.034094 1.35048 7.61258 9.66019 -0.017886 0.092702 0.103499 4.05657 9.69745 6.29069 0.017232 -0.063100 -0.044553 3.63524 9.19900 13.86969 0.007268 -0.058146 -0.041172 4.59099 7.91576 4.35308 0.062767 0.008214 -0.045391 4.23281 8.50859 11.33557 0.398835 0.282766 -0.480514 2.22236 9.13945 4.50719 -0.069760 0.020732 -0.057574 1.76027 8.48644 12.18109 0.067240 -0.013470 0.049818 2.64685 5.65476 8.40204 0.017640 0.022833 -0.052698 0.22681 6.28753 7.66557 0.011379 0.047621 -0.047650 9.03749 5.30671 15.88810 0.035781 -0.036817 -0.007075 5.38392 9.65427 2.45359 0.028571 -0.019164 -0.029099 5.55520 0.81078 10.34841 0.081755 -0.042643 0.242699 7.91224 1.92803 6.01403 -0.024022 0.063941 -0.029412 7.59772 1.97181 13.04409 -0.011716 0.007256 -0.010044 6.28554 2.33641 2.54176 -0.007010 -0.005748 -0.033809 6.36658 3.19261 9.61539 0.064146 -0.050010 0.200107 8.51294 4.36385 6.64820 -0.006060 -0.107755 -0.089655 8.92385 4.19917 13.73285 0.018258 0.003761 0.022681 9.44878 3.23774 4.36018 0.093967 -0.016578 -0.078694 9.16950 3.21020 11.41731 1.073677 -0.323164 -1.708256 6.92645 3.97821 4.56292 -0.072132 0.021718 -0.052426 6.82873 4.26508 12.05590 -0.010563 0.005569 0.006009 7.34095 0.97883 8.43504 -0.100357 0.032146 0.066094 6.47456 1.02843 15.30111 0.055712 -0.067447 -0.010253 4.89956 1.84076 7.92183 0.038889 0.016112 0.053207 3.80641 1.48273 15.52936 -0.010797 -0.038145 0.018376 5.34721 4.79373 2.48188 0.013662 0.008979 -0.047769 5.67529 5.67096 10.26805 -0.191687 0.029109 -0.327266 7.99725 6.80777 5.89551 -0.018707 0.076234 -0.069903 8.02667 7.01599 13.76387 0.003698 0.019952 -0.037297 6.32564 7.19929 2.52386 0.009419 0.001819 -0.030897 6.26555 8.12359 9.63228 -0.018240 0.120406 -0.049054 8.61515 9.23336 6.60173 0.006363 -0.074286 -0.060996 8.58113 9.54917 13.93314 -0.003251 -0.002525 -0.024320 9.54610 8.16156 4.28925 0.094243 -0.005268 -0.074011 9.07397 8.10290 11.39116 -1.004217 0.237386 2.087616 7.02883 8.89158 4.49465 -0.085636 0.052782 -0.077240 6.70239 8.85239 12.16933 -0.037770 0.011279 -0.018480 7.51065 6.08997 8.43386 0.001640 -0.015130 -0.030611 6.50456 5.68907 15.59755 -0.023192 -0.074486 0.045865 5.01577 6.66898 7.83504 -0.034397 0.015950 -0.083737 3.91443 6.00522 15.73613 0.061591 -0.081937 -0.351268 5.41722 3.36235 16.38096 0.063056 -0.007698 -0.004159 5.26273 2.71127 13.73880 -0.018065 0.046972 -0.067937 8.15873 7.65874 16.39925 0.043992 0.016072 0.021209 1.17495 3.59660 15.75252 -0.048019 0.000981 -0.011780 1.51962 6.32325 14.57856 -0.033825 -0.001268 -0.030375 7.22548 4.41378 17.90090 0.017818 0.040363 -0.072248 4.91109 5.59562 17.92774 0.065573 -0.050903 -0.145049 0.95210 1.12076 2.52247 -0.001061 -0.003567 0.005040 1.89314 2.93082 1.70904 0.006691 -0.012110 0.018263 0.88183 5.99330 2.57623 -0.000601 -0.007504 0.010403 1.99364 7.70856 1.66965 0.000932 -0.009805 0.033819 5.71907 0.84666 2.54068 0.000958 -0.012897 -0.012656 6.66177 2.60193 1.68657 0.001517 -0.006244 0.023178 5.72170 5.71592 2.54705 0.005367 -0.006218 0.007813 6.71525 7.45201 1.67072 0.007556 -0.012723 0.030172 5.95632 2.27566 13.19462 0.050487 0.014835 -0.027280 0.77335 0.15918 14.49373 0.023700 0.024272 -0.000252 7.54118 8.40689 16.34621 0.011054 0.030326 0.013759 1.44200 2.65441 15.78358 0.003793 0.018373 -0.000859 1.04798 6.02532 15.37982 -0.047087 0.017826 -0.005331 7.94326 5.06756 17.95717 0.038393 -0.086813 -0.017623 5.24898 5.56379 18.83633 0.050958 -0.047325 0.122027 3.58901 6.45187 16.52175 -0.164772 0.191796 0.309753 ----------------------------------------------------------------------------------- total drift: 0.032435 -0.032653 0.069525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5228035356 eV energy without entropy= -846.6729750195 energy(sigma->0) = -846.57286070 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.983 0.500 2.112 4 0.627 0.982 0.504 2.113 5 0.624 0.997 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.475 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.507 2.130 11 0.627 0.983 0.505 2.115 12 0.621 0.986 0.519 2.126 13 0.619 0.974 0.508 2.102 14 0.628 0.999 0.527 2.153 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 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.461 2.015 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.424 1.903 29 0.622 0.951 0.469 2.042 30 0.624 0.971 0.493 2.088 31 0.617 0.937 0.460 2.014 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 2.973 0.006 4.216 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 2.999 0.006 4.243 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 4.248 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 2.959 0.006 4.201 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 2.989 0.006 4.234 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 3.007 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.237 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 1.242 2.997 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 2.954 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.973 0.007 4.222 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 2.964 0.004 4.197 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 4.196 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.216 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 1.240 2.989 0.010 4.239 95 1.228 3.000 0.004 4.232 96 1.246 2.979 0.011 4.236 97 1.244 2.954 0.011 4.209 98 1.246 2.956 0.011 4.213 99 1.245 2.961 0.010 4.216 100 1.245 2.950 0.011 4.205 101 1.248 2.946 0.011 4.205 102 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 0.153 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 0.153 0.006 0.000 0.159 116 0.155 0.006 0.000 0.161 117 0.154 0.006 0.000 0.161 -------------------------------------------------- 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): 1098.501 User time (sec): 888.119 System time (sec): 210.383 Elapsed time (sec): 1099.527 Maximum memory used (kb): 945380. Average memory used (kb): N/A Minor page faults: 330270 Major page faults: 0 Voluntary context switches: 25532