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 04:14:49 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 0.303 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 1.63 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 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 1.64 97 1.64 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 0.835 0.857 0.546- 90 1.63 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 0.494 0.721- 95 1.64 92 1.66 100 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 0.187 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 0.665 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 0.824 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 0.881 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 1.63 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 1.66 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.672- 117 0.96 10 1.63 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 0.741 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 0.774 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 0.767- 100 0.97 116 0.539 0.571 0.804- 101 0.97 117 0.369 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 0.302514570 0.089236420 0.609128560 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341553880 0.349048100 0.537007430 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.313842760 0.596724460 0.613209520 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339321710 0.842456020 0.538484140 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.809592670 0.124724820 0.617866410 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832712760 0.354316400 0.536196900 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813781590 0.660767940 0.654039620 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834536070 0.856743020 0.545559510 0.963591580 0.390390630 0.650796630 0.539650630 0.223496410 0.653145140 0.611673660 0.494365620 0.721241600 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304173150 0.187491880 0.552147980 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.350959310 0.440977150 0.594962840 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192674260 0.405674320 0.514222140 0.261885800 0.073200270 0.356510000 0.149479720 0.073538600 0.636851020 0.008559350 0.147641230 0.336342060 0.895927030 0.233240730 0.658472060 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.368608570 0.687420200 0.558899580 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373074160 0.944179380 0.591991510 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180583710 0.870825380 0.519960130 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927419980 0.544501390 0.678209920 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.779740650 0.202297180 0.556777420 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915777560 0.430843350 0.586178870 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700775450 0.437689960 0.514594840 0.753356380 0.100451130 0.360046030 0.664511960 0.105636310 0.653179370 0.502812360 0.188906410 0.338139770 0.390635680 0.152179400 0.662907670 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823585960 0.719973070 0.587474140 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880507500 0.979796930 0.594778530 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687785230 0.908395760 0.519427970 0.770772090 0.624976230 0.359995680 0.667407850 0.583718400 0.665772030 0.514737690 0.684396840 0.334435130 0.401782800 0.615936600 0.671623450 0.555749800 0.345176800 0.699280060 0.540132070 0.278252410 0.586424930 0.837187250 0.785984410 0.700031900 0.120588050 0.369092440 0.672372360 0.156009960 0.648886300 0.622302730 0.741404840 0.452952330 0.764041160 0.503940900 0.574357990 0.765213440 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 0.611173360 0.233340400 0.563229800 0.079424080 0.016334150 0.618660570 0.773622830 0.862657980 0.697639420 0.147835530 0.272305630 0.673692650 0.107644520 0.618312310 0.656496930 0.814787410 0.520015910 0.766568140 0.538782390 0.570950320 0.803987560 0.368507240 0.662194090 0.705173170 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 0.30251457 0.08923642 0.60912856 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34155388 0.34904810 0.53700743 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31384276 0.59672446 0.61320952 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33932171 0.84245602 0.53848414 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.80959267 0.12472482 0.61786641 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83271276 0.35431640 0.53619690 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81378159 0.66076794 0.65403962 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83453607 0.85674302 0.54555951 0.96359158 0.39039063 0.65079663 0.53965063 0.22349641 0.65314514 0.61167366 0.49436562 0.72124160 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30417315 0.18749188 0.55214798 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35095931 0.44097715 0.59496284 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19267426 0.40567432 0.51422214 0.26188580 0.07320027 0.35651000 0.14947972 0.07353860 0.63685102 0.00855935 0.14764123 0.33634206 0.89592703 0.23324073 0.65847206 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36860857 0.68742020 0.55889958 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37307416 0.94417938 0.59199151 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18058371 0.87082538 0.51996013 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92741998 0.54450139 0.67820992 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.77974065 0.20229718 0.55677742 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91577756 0.43084335 0.58617887 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70077545 0.43768996 0.51459484 0.75335638 0.10045113 0.36004603 0.66451196 0.10563631 0.65317937 0.50281236 0.18890641 0.33813977 0.39063568 0.15217940 0.66290767 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82358596 0.71997307 0.58747414 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88050750 0.97979693 0.59477853 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68778523 0.90839576 0.51942797 0.77077209 0.62497623 0.35999568 0.66740785 0.58371840 0.66577203 0.51473769 0.68439684 0.33443513 0.40178280 0.61593660 0.67162345 0.55574980 0.34517680 0.69928006 0.54013207 0.27825241 0.58642493 0.83718725 0.78598441 0.70003190 0.12058805 0.36909244 0.67237236 0.15600996 0.64888630 0.62230273 0.74140484 0.45295233 0.76404116 0.50394090 0.57435799 0.76521344 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 0.61117336 0.23334040 0.56322980 0.07942408 0.01633415 0.61866057 0.77362283 0.86265798 0.69763942 0.14783553 0.27230563 0.67369265 0.10764452 0.61831231 0.65649693 0.81478741 0.52001591 0.76656814 0.53878239 0.57095032 0.80398756 0.36850724 0.66219409 0.70517317 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94779877 0.86954823 14.27046898 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32821030 3.40123638 12.58083823 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.05818428 5.81467409 14.36607641 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30645933 8.20916104 12.61543412 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.88893005 1.21535856 14.47517654 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11421960 3.45257238 12.56184939 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92974822 6.43873425 15.32263092 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13198652 8.34837814 12.78119362 9.38954470 3.80409122 15.24665519 5.25852843 2.17782054 15.30167533 5.96034388 4.81725680 16.89701741 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96396051 1.82698088 12.93554619 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.41985982 4.29702246 13.93859903 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87747965 3.95302039 12.04703174 2.55189904 0.71328685 8.35220220 1.45657823 0.71658365 14.91994190 0.08340505 1.43866339 7.87971415 8.73019968 2.27277231 15.42647271 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.59183986 6.69844240 13.09372051 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63535400 9.20038602 13.86898766 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.75966546 8.48560117 12.18145954 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03707706 5.30579578 15.88888498 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.59804241 1.97124846 13.04400323 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92362959 4.19827547 13.73281099 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82858023 4.26499103 12.05576324 7.34094564 0.97882796 8.43504318 6.47521718 1.02935401 15.30247726 4.89956454 1.84076451 7.92183033 3.80647907 1.48288477 15.53038876 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02528514 7.01564799 13.76315616 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57994684 9.54745482 13.93428107 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70199937 8.85169897 12.16899226 7.51064989 6.08996838 8.43386359 6.50343566 5.68793888 15.59749407 5.01576877 6.66898182 7.83503921 3.91510017 6.00188333 15.73457927 5.41540389 3.36351320 16.38250948 5.26321973 2.71138052 13.73857560 8.15782046 7.65888361 16.40012334 1.17504855 3.59655484 15.75212449 1.52021097 6.32295575 14.57910922 7.22448601 4.41371245 17.89971180 4.91056139 5.59672805 17.92717560 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 5.95546880 2.27374353 13.19516752 0.77393365 0.15916518 14.49378186 7.53842841 8.40601541 16.34407309 1.44055671 2.65343320 15.78305582 1.04892265 6.02503301 15.38020000 7.93954926 5.06720143 17.95891308 5.25006802 5.56352262 18.83556328 3.59085247 6.45263112 16.52057137 -------------------------------------------------------------------------------------------------------- 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) : 0.4236739E+04 (-0.2386346E+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 = 46079.51160063 -Hartree energ DENC = -76185.31762890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96880029 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00779998 eigenvalues EBANDS = -1930.47619714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.73869130 eV energy without entropy = 4236.74649128 energy(sigma->0) = 4236.74129130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4666801E+04 (-0.4568214E+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 = 46079.51160063 -Hartree energ DENC = -76185.31762890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96880029 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01168692 eigenvalues EBANDS = -6597.29649168 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.06211634 eV energy without entropy = -430.07380326 energy(sigma->0) = -430.06601198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5129535E+03 (-0.5108014E+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 = 46079.51160063 -Hartree energ DENC = -76185.31762890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96880029 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17983152 eigenvalues EBANDS = -7110.41814807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.01562812 eV energy without entropy = -943.19545964 energy(sigma->0) = -943.07557196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1217005E+02 (-0.1212527E+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 = 46079.51160063 -Hartree energ DENC = -76185.31762890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96880029 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18395014 eigenvalues EBANDS = -7122.59231269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.18567412 eV energy without entropy = -955.36962426 energy(sigma->0) = -955.24699084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3988748E+00 (-0.3983414E+00) number of electron 560.0000391 magnetization augmentation part 51.8880286 magnetization Broyden mixing: rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01 rms(prec ) = 0.84374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -76185.31762890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96880029 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18364365 eigenvalues EBANDS = -7122.99088100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.58454893 eV energy without entropy = -955.76819257 energy(sigma->0) = -955.64576347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079898E+03 (-0.4715477E+02) number of electron 560.0000326 magnetization augmentation part 42.2496106 magnetization Broyden mixing: rms(total) = 0.37635E+01 rms(broyden)= 0.37611E+01 rms(prec ) = 0.37971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -77511.54199314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.82223968 PAW double counting = 45892.51573311 -45495.88571223 entropy T*S EENTRO = 0.06472111 eigenvalues EBANDS = -5748.79852682 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59476668 eV energy without entropy = -847.65948779 energy(sigma->0) = -847.61634038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5940909E+00 (-0.1487709E+01) number of electron 560.0000326 magnetization augmentation part 41.5633087 magnetization Broyden mixing: rms(total) = 0.14793E+01 rms(broyden)= 0.14791E+01 rms(prec ) = 0.15089E+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 = 46079.51160063 -Hartree energ DENC = -77729.30531615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.97649214 PAW double counting = 65485.34203748 -65088.39132736 entropy T*S EENTRO = 0.09475741 eigenvalues EBANDS = -5541.94609090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00067576 eV energy without entropy = -847.09543317 energy(sigma->0) = -847.03226156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3269379E+00 (-0.1690460E+00) number of electron 560.0000329 magnetization augmentation part 41.7850056 magnetization Broyden mixing: rms(total) = 0.60195E+00 rms(broyden)= 0.60187E+00 rms(prec ) = 0.62144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 1.0775 1.0775 2.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -77842.35627401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.02736664 PAW double counting = 75893.43508428 -75496.50611050 entropy T*S EENTRO = 0.04228078 eigenvalues EBANDS = -5432.54485663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.67373781 eV energy without entropy = -846.71601859 energy(sigma->0) = -846.68783140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.8049528E-01 (-0.7546229E-01) number of electron 560.0000326 magnetization augmentation part 41.7040951 magnetization Broyden mixing: rms(total) = 0.15909E+00 rms(broyden)= 0.15874E+00 rms(prec ) = 0.17588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3762 2.4670 1.1222 1.1222 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -77964.43634171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20139382 PAW double counting = 82731.60442940 -82335.23904229 entropy T*S EENTRO = 0.07168479 eigenvalues EBANDS = -5315.02413816 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59324254 eV energy without entropy = -846.66492732 energy(sigma->0) = -846.61713746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3624 total energy-change (2. order) : 0.4814313E-01 (-0.1807774E-01) number of electron 560.0000330 magnetization augmentation part 41.6767067 magnetization Broyden mixing: rms(total) = 0.15114E+00 rms(broyden)= 0.15055E+00 rms(prec ) = 0.16746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 2.5037 1.1384 1.1384 0.6240 0.6240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -77988.77462090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11068664 PAW double counting = 83121.29440374 -82724.93944551 entropy T*S EENTRO = 0.12665723 eigenvalues EBANDS = -5291.59155223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54509940 eV energy without entropy = -846.67175663 energy(sigma->0) = -846.58731848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.1707874E-01 (-0.1119404E-01) number of electron 560.0000326 magnetization augmentation part 41.6743843 magnetization Broyden mixing: rms(total) = 0.10012E+00 rms(broyden)= 0.99569E-01 rms(prec ) = 0.11401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.5522 1.2303 1.1041 0.7944 0.7944 0.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -77997.19763600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27671483 PAW double counting = 83095.76633469 -82699.38371838 entropy T*S EENTRO = 0.13386159 eigenvalues EBANDS = -5283.35234901 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52802066 eV energy without entropy = -846.66188225 energy(sigma->0) = -846.57264119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.1440734E-02 (-0.1438480E-01) number of electron 560.0000327 magnetization augmentation part 41.6751197 magnetization Broyden mixing: rms(total) = 0.83311E-01 rms(broyden)= 0.82833E-01 rms(prec ) = 0.10349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 2.5484 1.6929 0.9524 0.9524 0.6449 0.4867 0.4867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78008.75131360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45435391 PAW double counting = 83031.57797472 -82635.16092687 entropy T*S EENTRO = 0.13517919 eigenvalues EBANDS = -5272.01061889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52657993 eV energy without entropy = -846.66175911 energy(sigma->0) = -846.57163966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.9450380E-02 (-0.1049677E-01) number of electron 560.0000327 magnetization augmentation part 41.6748417 magnetization Broyden mixing: rms(total) = 0.71414E-01 rms(broyden)= 0.70693E-01 rms(prec ) = 0.90709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0731 2.5501 1.6870 0.9611 0.9611 0.8730 0.8730 0.4166 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78018.89345665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57552966 PAW double counting = 82750.08117847 -82353.60687194 entropy T*S EENTRO = 0.14199053 eigenvalues EBANDS = -5262.04427123 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51712955 eV energy without entropy = -846.65912008 energy(sigma->0) = -846.56445972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.5477543E-02 (-0.3993860E-02) number of electron 560.0000327 magnetization augmentation part 41.6717823 magnetization Broyden mixing: rms(total) = 0.40543E-01 rms(broyden)= 0.40230E-01 rms(prec ) = 0.50072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0786 2.5219 2.3445 1.0408 1.0408 0.7852 0.7852 0.4718 0.4297 0.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78028.35268784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63644657 PAW double counting = 82667.49668393 -82271.00227790 entropy T*S EENTRO = 0.14292425 eigenvalues EBANDS = -5252.66151263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51165200 eV energy without entropy = -846.65457625 energy(sigma->0) = -846.55929342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3654638E-02 (-0.1585131E-02) number of electron 560.0000327 magnetization augmentation part 41.6728338 magnetization Broyden mixing: rms(total) = 0.24094E-01 rms(broyden)= 0.23960E-01 rms(prec ) = 0.34234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 2.5438 2.5438 1.0722 1.0722 0.8838 0.8838 0.6087 0.6087 0.3722 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78041.03204417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72727407 PAW double counting = 82451.50452761 -82054.95709170 entropy T*S EENTRO = 0.14594155 eigenvalues EBANDS = -5240.12537635 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50799736 eV energy without entropy = -846.65393892 energy(sigma->0) = -846.55664455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1629533E-03 (-0.6160390E-03) number of electron 560.0000327 magnetization augmentation part 41.6736922 magnetization Broyden mixing: rms(total) = 0.17547E-01 rms(broyden)= 0.17491E-01 rms(prec ) = 0.24635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0785 2.6143 2.6143 1.1466 1.1466 0.9072 0.9072 0.8626 0.5078 0.5078 0.3774 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78051.57382445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76775761 PAW double counting = 82392.24341131 -81995.67319890 entropy T*S EENTRO = 0.14741806 eigenvalues EBANDS = -5229.64816966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50783441 eV energy without entropy = -846.65525247 energy(sigma->0) = -846.55697376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) :-0.1251112E-02 (-0.4215394E-03) number of electron 560.0000327 magnetization augmentation part 41.6746690 magnetization Broyden mixing: rms(total) = 0.17721E-01 rms(broyden)= 0.17649E-01 rms(prec ) = 0.22930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 2.7052 2.6475 1.1456 1.1456 1.1459 1.1459 0.7103 0.7103 0.5035 0.5035 0.3652 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78059.34740482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79978990 PAW double counting = 82389.05479889 -81992.47423226 entropy T*S EENTRO = 0.14768913 eigenvalues EBANDS = -5221.91849799 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50908552 eV energy without entropy = -846.65677466 energy(sigma->0) = -846.55831523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) :-0.1860986E-02 (-0.4177716E-03) number of electron 560.0000327 magnetization augmentation part 41.6733185 magnetization Broyden mixing: rms(total) = 0.12477E-01 rms(broyden)= 0.12380E-01 rms(prec ) = 0.16807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0908 3.0130 2.5659 1.2317 1.2317 1.2281 1.2281 0.7029 0.7029 0.5926 0.5926 0.4714 0.2721 0.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78066.78020057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82863077 PAW double counting = 82402.87165342 -82006.28842724 entropy T*S EENTRO = 0.14929126 eigenvalues EBANDS = -5214.52066577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51094651 eV energy without entropy = -846.66023777 energy(sigma->0) = -846.56071026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2527182E-02 (-0.1418809E-03) number of electron 560.0000327 magnetization augmentation part 41.6728077 magnetization Broyden mixing: rms(total) = 0.67801E-02 rms(broyden)= 0.67439E-02 rms(prec ) = 0.98926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 3.5888 2.5883 2.2465 1.0297 1.0283 1.0283 0.9720 0.9720 0.6367 0.6367 0.4705 0.4705 0.2719 0.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78073.30162949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85546527 PAW double counting = 82420.73541647 -82024.14963387 entropy T*S EENTRO = 0.14930086 eigenvalues EBANDS = -5208.03116454 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51347369 eV energy without entropy = -846.66277455 energy(sigma->0) = -846.56324064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3463917E-02 (-0.9277386E-04) number of electron 560.0000327 magnetization augmentation part 41.6723375 magnetization Broyden mixing: rms(total) = 0.61459E-02 rms(broyden)= 0.60859E-02 rms(prec ) = 0.81504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 4.2667 2.5887 2.3721 1.1457 1.1457 1.0398 1.0398 0.8151 0.6850 0.6850 0.5404 0.5404 0.4399 0.2719 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78080.37843647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87229031 PAW double counting = 82449.04522090 -82052.46055757 entropy T*S EENTRO = 0.15005131 eigenvalues EBANDS = -5200.97427770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51693761 eV energy without entropy = -846.66698892 energy(sigma->0) = -846.56695471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1771296E-02 (-0.4450819E-04) number of electron 560.0000327 magnetization augmentation part 41.6721819 magnetization Broyden mixing: rms(total) = 0.47772E-02 rms(broyden)= 0.47709E-02 rms(prec ) = 0.60989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 4.9959 2.6247 2.2214 1.5458 1.1014 1.1014 0.9751 0.9751 0.7343 0.7343 0.5754 0.5754 0.4633 0.4633 0.2719 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78083.56360681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87925061 PAW double counting = 82455.18849082 -82058.60512640 entropy T*S EENTRO = 0.15032211 eigenvalues EBANDS = -5197.79681084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51870891 eV energy without entropy = -846.66903101 energy(sigma->0) = -846.56881627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1264945E-02 (-0.1637259E-04) number of electron 560.0000327 magnetization augmentation part 41.6718989 magnetization Broyden mixing: rms(total) = 0.24327E-02 rms(broyden)= 0.23884E-02 rms(prec ) = 0.31284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 5.6698 2.6497 2.3387 1.5886 1.0821 1.0821 1.0252 1.0252 0.7301 0.7301 0.6853 0.6046 0.6046 0.4731 0.4731 0.2719 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78085.42107330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88148597 PAW double counting = 82452.77767460 -82056.19583275 entropy T*S EENTRO = 0.15046314 eigenvalues EBANDS = -5195.94146312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51997385 eV energy without entropy = -846.67043699 energy(sigma->0) = -846.57012823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) :-0.6037344E-03 (-0.6134592E-05) number of electron 560.0000327 magnetization augmentation part 41.6718638 magnetization Broyden mixing: rms(total) = 0.17027E-02 rms(broyden)= 0.17003E-02 rms(prec ) = 0.20990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 6.1027 2.7981 2.5127 1.4879 1.4879 1.1697 1.0857 0.8550 0.8550 0.7238 0.7238 0.7246 0.5914 0.5914 0.4630 0.4630 0.2719 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78086.06882937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87949409 PAW double counting = 82456.63242286 -82060.05176497 entropy T*S EENTRO = 0.15020877 eigenvalues EBANDS = -5195.29088058 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52057758 eV energy without entropy = -846.67078635 energy(sigma->0) = -846.57064717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.5193818E-03 (-0.5694394E-05) number of electron 560.0000327 magnetization augmentation part 41.6721816 magnetization Broyden mixing: rms(total) = 0.16388E-02 rms(broyden)= 0.16282E-02 rms(prec ) = 0.19395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 6.8788 3.0455 2.5645 2.1669 1.2043 1.0994 1.0994 1.0279 1.0279 0.7672 0.7672 0.6809 0.6809 0.5955 0.5955 0.2719 0.4679 0.4679 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78086.52758399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87615641 PAW double counting = 82461.19811279 -82064.61860872 entropy T*S EENTRO = 0.15013290 eigenvalues EBANDS = -5194.82807797 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52109697 eV energy without entropy = -846.67122986 energy(sigma->0) = -846.57114127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2684740E-03 (-0.2400078E-05) number of electron 560.0000327 magnetization augmentation part 41.6720692 magnetization Broyden mixing: rms(total) = 0.81363E-03 rms(broyden)= 0.80606E-03 rms(prec ) = 0.99946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 7.3246 3.1049 2.5362 2.2682 1.2267 1.2267 1.0486 1.0486 1.0413 0.9273 0.9273 0.7581 0.7581 0.6224 0.6224 0.5876 0.2719 0.4687 0.4687 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78086.75583299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87667428 PAW double counting = 82459.34272141 -82062.76380268 entropy T*S EENTRO = 0.15005146 eigenvalues EBANDS = -5194.59994853 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52136544 eV energy without entropy = -846.67141690 energy(sigma->0) = -846.57138259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1095726E-03 (-0.1223275E-05) number of electron 560.0000327 magnetization augmentation part 41.6720152 magnetization Broyden mixing: rms(total) = 0.49890E-03 rms(broyden)= 0.49601E-03 rms(prec ) = 0.60129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 7.3741 3.2782 2.4975 2.0935 2.0935 1.0098 1.0098 1.0885 1.0885 0.8901 0.8901 0.7477 0.7477 0.6391 0.6391 0.6795 0.6517 0.2719 0.4680 0.4680 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78086.86717404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87707212 PAW double counting = 82458.13343966 -82061.55417922 entropy T*S EENTRO = 0.15006944 eigenvalues EBANDS = -5194.48947459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52147501 eV energy without entropy = -846.67154445 energy(sigma->0) = -846.57149816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6119748E-04 (-0.3598123E-06) number of electron 560.0000327 magnetization augmentation part 41.6720117 magnetization Broyden mixing: rms(total) = 0.27053E-03 rms(broyden)= 0.27006E-03 rms(prec ) = 0.33775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 7.7184 3.7984 2.6095 2.4913 2.1131 1.0307 1.0307 1.1033 1.0417 1.0417 0.9313 0.9313 0.7724 0.7724 0.8419 0.6302 0.6302 0.6038 0.2719 0.4683 0.4683 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78086.84099502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87677223 PAW double counting = 82457.55815675 -82060.97868467 entropy T*S EENTRO = 0.14999838 eigenvalues EBANDS = -5194.51555550 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52153621 eV energy without entropy = -846.67153459 energy(sigma->0) = -846.57153567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3382740E-04 (-0.2912193E-06) number of electron 560.0000327 magnetization augmentation part 41.6720176 magnetization Broyden mixing: rms(total) = 0.14335E-03 rms(broyden)= 0.14280E-03 rms(prec ) = 0.17280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 7.8002 4.1089 2.6168 2.6168 1.7714 1.7714 0.9938 0.9938 1.1223 1.1223 0.9764 0.9764 0.7733 0.7733 0.7926 0.7926 0.6295 0.6295 0.5980 0.2719 0.4683 0.4683 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78086.86423842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87692449 PAW double counting = 82456.83832080 -82060.25857565 entropy T*S EENTRO = 0.14995756 eigenvalues EBANDS = -5194.49273043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52157004 eV energy without entropy = -846.67152759 energy(sigma->0) = -846.57155589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7772884E-05 (-0.1316820E-06) number of electron 560.0000327 magnetization augmentation part 41.6720176 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46079.51160063 -Hartree energ DENC = -78086.87146960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87692627 PAW double counting = 82456.69609867 -82060.11626534 entropy T*S EENTRO = 0.14993808 eigenvalues EBANDS = -5194.48557751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52157781 eV energy without entropy = -846.67151589 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 57518.86184 57527.90923-68967.44816 29.10808 291.76358 -186.13619 Hartree 67627.51026 67289.14948-56829.82539 38.28955 284.13802 -71.54639 E(xc) -2611.18663 -2609.34336 -2610.87385 0.86652 -0.11452 -0.45506 Local ************************117908.51897 -42.37944 -578.01850 215.03702 n-local -802.66144 -795.02669 -778.86113 -8.72302 -0.90876 -2.99828 augment 337.05742 331.17588 328.68931 -0.48957 0.28232 2.97217 Kinetic 10560.20159 10465.90376 10424.90724 -10.08774 2.96819 45.01380 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6166788 -25.4472653 -41.2958321 6.5843879 0.1103271 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-.953E+02 -.800E+02 0.486E+02 0.441E-12 0.483E-12 -.369E-11 0.954E+02 0.800E+02 -.486E+02 0.605E-04 -.426E-03 0.187E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.051799 0.005542 0.049433 3.58959 1.21708 7.20073 -0.063041 -0.049879 0.026957 2.94780 0.86955 14.27047 -0.107432 0.082143 0.078076 0.92656 3.88259 3.51145 -0.025245 -0.003545 0.084927 0.85831 3.73111 10.84176 -0.202398 0.291137 -0.676263 3.37277 3.62283 5.36114 0.017929 0.009520 0.074845 3.32821 3.40124 12.58084 -0.025582 -0.006598 -0.076517 1.20356 6.15965 8.95365 -0.041084 -0.159993 0.093613 3.64701 6.09212 7.18926 0.034552 0.016764 0.112629 3.05818 5.81467 14.36608 0.099455 0.130828 0.015674 1.05408 8.74028 3.43899 0.016454 0.001007 0.093290 0.80825 8.54511 10.86511 0.140068 0.045380 -0.106559 3.45220 8.50379 5.35799 -0.001882 -0.042968 0.094995 3.30646 8.20916 12.61543 -0.038625 -0.064336 0.058468 6.03615 1.69686 9.06506 0.066155 -0.087768 -0.224020 8.42030 0.97298 7.22532 0.070891 0.003968 0.000867 7.88893 1.21536 14.47518 0.082986 0.023585 -0.013727 5.76205 3.60490 3.48479 0.012263 0.020118 0.081058 5.79472 4.14746 10.80471 -0.201790 0.894605 -0.316696 8.20043 3.39586 5.38124 0.033970 -0.001709 0.100191 8.11422 3.45257 12.56185 -0.025081 0.008211 0.004330 6.10805 6.62384 9.02796 -0.055638 -0.079560 0.115510 8.48264 5.90085 7.15209 -0.011895 0.030346 0.091086 7.92975 6.43873 15.32263 -0.019230 -0.017351 0.074348 5.83325 8.48218 3.46283 -0.000758 0.013760 0.087543 5.69748 9.02149 10.85720 0.349438 -0.650381 0.502676 8.29882 8.29484 5.30974 0.010763 -0.016933 0.126852 8.13199 8.34838 12.78119 0.105054 0.058559 -0.007266 9.38954 3.80409 15.24666 0.007364 -0.009923 -0.018180 5.25853 2.17782 15.30168 -0.036360 0.066645 0.076210 5.96034 4.81726 16.89702 0.103713 0.073250 0.131159 0.64439 0.17696 2.42622 -0.011044 -0.009347 -0.032582 0.74100 0.30869 10.27768 -0.136638 0.050685 -0.161131 2.88448 2.37469 6.29324 -0.004858 0.041777 -0.022010 2.96396 1.82698 12.93555 0.028189 -0.042234 0.028690 1.45151 2.64674 2.52576 0.005988 0.007796 -0.041576 1.46876 2.72366 9.72716 -0.032529 -0.083587 -0.059255 4.02164 4.79926 6.28100 0.009030 -0.110534 -0.060557 3.41986 4.29702 13.93860 0.011406 -0.012987 0.033710 4.47974 3.03892 4.31776 0.056385 -0.021559 -0.051678 4.31661 3.68215 11.26569 -0.477400 -0.686725 1.299334 2.11706 4.27240 4.55941 -0.071806 0.018664 -0.055250 1.87748 3.95302 12.04703 0.001966 -0.009397 -0.001682 2.55190 0.71329 8.35220 0.043092 0.001629 -0.031029 1.45658 0.71658 14.91994 0.004805 -0.020814 -0.071646 0.08341 1.43866 7.87971 -0.021261 0.030755 -0.047284 8.73020 2.27277 15.42647 -0.050709 -0.001280 -0.013710 0.44175 5.09899 2.57529 0.004408 -0.002371 -0.019126 0.63773 5.16482 10.10864 -0.232685 0.112333 -0.325041 2.95125 7.26048 6.28911 -0.024447 0.084138 -0.069262 3.59184 6.69844 13.09372 -0.024564 -0.031078 0.064172 1.56248 7.45987 2.50371 0.001898 -0.012633 -0.033685 1.35048 7.61258 9.66019 -0.016545 0.092735 0.102946 4.05657 9.69745 6.29069 0.017409 -0.063010 -0.044131 3.63535 9.20039 13.86899 0.022003 -0.098612 -0.060183 4.59099 7.91576 4.35308 0.062500 0.008184 -0.044842 4.23281 8.50859 11.33557 0.397892 0.282106 -0.480726 2.22236 9.13945 4.50719 -0.069388 0.020672 -0.057031 1.75967 8.48560 12.18146 0.086351 -0.012144 0.053466 2.64685 5.65476 8.40204 0.018546 0.022931 -0.052690 0.22681 6.28753 7.66557 0.011326 0.047545 -0.047490 9.03708 5.30580 15.88888 0.034440 -0.032885 -0.019762 5.38392 9.65427 2.45359 0.028584 -0.019267 -0.028702 5.55520 0.81078 10.34841 0.082251 -0.045330 0.245901 7.91224 1.92803 6.01403 -0.024149 0.063673 -0.029043 7.59804 1.97125 13.04400 -0.012832 0.003577 -0.011507 6.28554 2.33641 2.54176 -0.007023 -0.005685 -0.033482 6.36658 3.19261 9.61539 0.063100 -0.050905 0.199552 8.51294 4.36385 6.64820 -0.006256 -0.107673 -0.089518 8.92363 4.19828 13.73281 0.029312 0.017657 0.044620 9.44878 3.23774 4.36018 0.093941 -0.016652 -0.078542 9.16950 3.21020 11.41731 1.070295 -0.323401 -1.707002 6.92645 3.97821 4.56292 -0.072116 0.021697 -0.052187 6.82858 4.26499 12.05576 0.003393 -0.001151 0.014668 7.34095 0.97883 8.43504 -0.101578 0.032061 0.067241 6.47522 1.02935 15.30248 0.047496 -0.068230 -0.013849 4.89956 1.84076 7.92183 0.039434 0.015813 0.054137 3.80648 1.48288 15.53039 -0.000974 -0.039144 -0.005739 5.34721 4.79373 2.48188 0.013759 0.008892 -0.047328 5.67529 5.67096 10.26805 -0.192622 0.030728 -0.327298 7.99725 6.80777 5.89551 -0.018825 0.076129 -0.069678 8.02529 7.01565 13.76316 0.003136 0.008181 -0.017941 6.32564 7.19929 2.52386 0.009386 0.001843 -0.030506 6.26555 8.12359 9.63228 -0.018834 0.121815 -0.047478 8.61515 9.23336 6.60173 0.006153 -0.074273 -0.060763 8.57995 9.54745 13.93428 -0.008293 0.008862 -0.031136 9.54610 8.16156 4.28925 0.094178 -0.005345 -0.073765 9.07397 8.10290 11.39116 -1.017921 0.240719 2.094323 7.02883 8.89158 4.49465 -0.085573 0.052773 -0.076931 6.70200 8.85170 12.16899 -0.059499 0.023864 -0.022083 7.51065 6.08997 8.43386 0.000226 -0.014642 -0.029639 6.50344 5.68794 15.59749 0.014067 -0.056907 0.026674 5.01577 6.66898 7.83504 -0.033762 0.016348 -0.082839 3.91510 6.00188 15.73458 0.020965 -0.035605 -0.276301 5.41540 3.36351 16.38251 0.044550 -0.102929 -0.058730 5.26322 2.71138 13.73858 -0.029704 0.049039 -0.041059 8.15782 7.65888 16.40012 0.023182 0.004242 -0.009063 1.17505 3.59655 15.75212 -0.030515 -0.022986 -0.008316 1.52021 6.32296 14.57911 -0.042367 0.009494 -0.043222 7.22449 4.41371 17.89971 -0.033047 -0.034021 -0.061160 4.91056 5.59673 17.92718 0.092065 -0.065528 -0.136381 0.95210 1.12076 2.52247 -0.001015 -0.003473 0.005020 1.89314 2.93082 1.70904 0.006765 -0.012144 0.018146 0.88183 5.99330 2.57623 -0.000503 -0.007353 0.010367 1.99364 7.70856 1.66965 0.000994 -0.009855 0.033690 5.71907 0.84666 2.54068 0.001013 -0.012854 -0.012683 6.66177 2.60193 1.68657 0.001545 -0.006287 0.023109 5.72170 5.71592 2.54705 0.005396 -0.006240 0.007760 6.71525 7.45201 1.67072 0.007587 -0.012751 0.030059 5.95547 2.27374 13.19517 0.063990 0.009901 -0.041366 0.77393 0.15917 14.49378 0.042528 0.040407 0.014400 7.53843 8.40602 16.34407 0.027359 0.014072 0.018212 1.44056 2.65343 15.78306 0.004541 0.034760 -0.000699 1.04892 6.02503 15.38020 -0.051465 0.012007 0.004522 7.93955 5.06720 17.95891 0.110831 -0.022047 -0.010758 5.25007 5.56352 18.83556 0.040206 -0.043220 0.106243 3.59085 6.45263 16.52057 -0.130325 0.152168 0.233582 ----------------------------------------------------------------------------------- total drift: 0.027227 -0.030629 0.063469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5215778109 eV energy without entropy= -846.6715158870 energy(sigma->0) = -846.57155717 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.982 0.499 2.112 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 0.931 0.476 2.014 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.993 0.508 2.132 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 2.154 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 0.935 0.460 2.012 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.883 0.424 1.904 29 0.622 0.951 0.469 2.042 30 0.624 0.970 0.492 2.086 31 0.617 0.938 0.461 2.017 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 4.215 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 4.244 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 2.968 0.010 4.217 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 2.990 0.006 4.235 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 4.236 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 2.954 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.972 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 2.983 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 2.987 0.010 4.237 95 1.228 3.001 0.004 4.233 96 1.246 2.979 0.011 4.236 97 1.244 2.953 0.011 4.208 98 1.246 2.956 0.011 4.213 99 1.244 2.962 0.010 4.216 100 1.245 2.952 0.011 4.207 101 1.248 2.945 0.011 4.204 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.147 0.006 0.000 0.153 112 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 0.154 0.006 0.000 0.160 116 0.155 0.006 0.000 0.161 117 0.153 0.006 0.000 0.160 -------------------------------------------------- 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): 1080.143 User time (sec): 874.682 System time (sec): 205.461 Elapsed time (sec): 1080.473 Maximum memory used (kb): 947988. Average memory used (kb): N/A Minor page faults: 341667 Major page faults: 0 Voluntary context switches: 24192