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 02:53:18 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.59 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 1.66 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.314 0.597 0.613- 39 1.62 94 1.62 51 1.63 99 1.63 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.660 0.654- 92 1.64 97 1.65 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.612 0.494 0.721- 95 1.64 92 1.65 100 1.66 101 1.66 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.304 0.188 0.552- 3 1.64 7 1.66 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.351 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 0.150 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 0.688 0.559- 14 1.61 10 1.63 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.944 0.592- 3 1.63 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.871 0.520- 14 1.63 12 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.927 0.544 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.780 0.202 0.557- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.431 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.58 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.438 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.106 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.391 0.152 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.720 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.880 0.980 0.595- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.70 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.667 0.583 0.666- 24 1.64 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.671- 117 0.98 10 1.62 95 0.555 0.345 0.699- 30 1.61 31 1.64 96 0.540 0.278 0.586- 110 0.98 30 1.65 97 0.837 0.786 0.700- 112 0.97 24 1.65 98 0.121 0.369 0.672- 113 0.98 29 1.62 99 0.156 0.649 0.622- 114 0.98 10 1.63 100 0.741 0.453 0.764- 115 0.97 31 1.66 101 0.504 0.575 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 0.080 0.016 0.619- 45 0.98 112 0.773 0.862 0.697- 97 0.97 113 0.148 0.272 0.674- 98 0.98 114 0.108 0.618 0.657- 99 0.98 115 0.814 0.520 0.767- 100 0.97 116 0.539 0.571 0.804- 101 0.97 117 0.369 0.663 0.705- 94 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.302382650 0.089461790 0.609209440 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341551800 0.349290300 0.536940920 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.314060380 0.596995910 0.613074990 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.339197550 0.842229330 0.538549430 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.809709390 0.124597400 0.617820220 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832663160 0.354247810 0.536208600 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.813603630 0.660439910 0.654092540 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834454910 0.856781310 0.545551940 0.963696490 0.390276380 0.650785840 0.539673620 0.223826570 0.653264900 0.611639030 0.494333330 0.721265880 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304024260 0.187713630 0.552174570 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.351151070 0.441111750 0.594923400 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192626120 0.405737420 0.514231190 0.261885800 0.073200270 0.356510000 0.149549400 0.073528430 0.636895980 0.008559350 0.147641230 0.336342060 0.896051160 0.232967320 0.658450020 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.368645140 0.687661820 0.559066110 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373191380 0.944144020 0.591851730 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.180788410 0.870525430 0.520044670 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.927314000 0.544269290 0.678262980 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.779842940 0.202202720 0.556740920 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915871650 0.430694660 0.586220030 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700791790 0.437656230 0.514596770 0.753356380 0.100451130 0.360046030 0.664675790 0.105703660 0.653256110 0.502812360 0.188906410 0.338139770 0.390809440 0.152094010 0.662970530 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.823408650 0.719882420 0.587427470 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.880336960 0.979504970 0.594823400 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687608450 0.908324870 0.519380770 0.770772090 0.624976230 0.359995680 0.667132710 0.583474170 0.665758810 0.514737690 0.684396840 0.334435130 0.402016030 0.615167580 0.671359060 0.555333870 0.345200820 0.699264470 0.540192150 0.278280140 0.586373540 0.836983420 0.785929480 0.700055550 0.120530210 0.368950430 0.672335980 0.156080400 0.648888430 0.622348320 0.740693760 0.453052470 0.763927990 0.503930210 0.574541290 0.765052520 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 0.611208160 0.232933280 0.563198470 0.079669990 0.016415510 0.618682600 0.773130090 0.862443700 0.697457240 0.147582960 0.272177950 0.673655280 0.107781810 0.618220100 0.656574720 0.814080340 0.520044900 0.766694780 0.538811650 0.571046750 0.803990790 0.368621720 0.662631710 0.705309390 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 0.30238265 0.08946179 0.60920944 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34155180 0.34929030 0.53694092 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31406038 0.59699591 0.61307499 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.33919755 0.84222933 0.53854943 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.80970939 0.12459740 0.61782022 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83266316 0.35424781 0.53620860 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81360363 0.66043991 0.65409254 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83445491 0.85678131 0.54555194 0.96369649 0.39027638 0.65078584 0.53967362 0.22382657 0.65326490 0.61163903 0.49433333 0.72126588 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30402426 0.18771363 0.55217457 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35115107 0.44111175 0.59492340 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19262612 0.40573742 0.51423119 0.26188580 0.07320027 0.35651000 0.14954940 0.07352843 0.63689598 0.00855935 0.14764123 0.33634206 0.89605116 0.23296732 0.65845002 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.36864514 0.68766182 0.55906611 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37319138 0.94414402 0.59185173 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18078841 0.87052543 0.52004467 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92731400 0.54426929 0.67826298 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.77984294 0.20220272 0.55674092 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91587165 0.43069466 0.58622003 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70079179 0.43765623 0.51459677 0.75335638 0.10045113 0.36004603 0.66467579 0.10570366 0.65325611 0.50281236 0.18890641 0.33813977 0.39080944 0.15209401 0.66297053 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82340865 0.71988242 0.58742747 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88033696 0.97950497 0.59482340 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68760845 0.90832487 0.51938077 0.77077209 0.62497623 0.35999568 0.66713271 0.58347417 0.66575881 0.51473769 0.68439684 0.33443513 0.40201603 0.61516758 0.67135906 0.55533387 0.34520082 0.69926447 0.54019215 0.27828014 0.58637354 0.83698342 0.78592948 0.70005555 0.12053021 0.36895043 0.67233598 0.15608040 0.64888843 0.62234832 0.74069376 0.45305247 0.76392799 0.50393021 0.57454129 0.76505252 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 0.61120816 0.23293328 0.56319847 0.07966999 0.01641551 0.61868260 0.77313009 0.86244370 0.69745724 0.14758296 0.27217795 0.67365528 0.10778181 0.61822010 0.65657472 0.81408034 0.52004490 0.76669478 0.53881165 0.57104675 0.80399079 0.36862172 0.66263171 0.70530939 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.94651330 0.87174431 14.27236381 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32819004 3.40359646 12.57928005 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.06030484 5.81731919 14.36292468 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.30524947 8.20695210 12.61696371 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.89006740 1.21411694 14.47409441 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11373628 3.45190402 12.56212349 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.92801412 6.43553782 15.32387072 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13119567 8.34875125 12.78101627 9.39056698 3.80297794 15.24640241 5.25875245 2.18103772 15.30448103 5.96000643 4.81694215 16.89758623 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96250968 1.82914168 12.93616913 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.42172839 4.29833405 13.93767504 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87701055 3.95363526 12.04724377 2.55189904 0.71328685 8.35220220 1.45725721 0.71648455 14.92099521 0.08340505 1.43866339 7.87971415 8.73140924 2.27010812 15.42595636 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.59219621 6.70079683 13.09762192 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63649623 9.20004146 13.86571294 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76166012 8.48267836 12.18344011 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.03604436 5.30353413 15.89012805 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.59903916 1.97032801 13.04314812 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92454644 4.19682659 13.73377527 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82873946 4.26466236 12.05580846 7.34094564 0.97882796 8.43504318 6.47681359 1.03001029 15.30427510 4.89956454 1.84076451 7.92183033 3.80817224 1.48205270 15.53186143 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.02355738 7.01476466 13.76206279 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.57828505 9.54460987 13.93533227 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70027677 8.85100820 12.16788648 7.51064989 6.08996838 8.43386359 6.50075461 5.68555902 15.59718436 5.01576877 6.66898182 7.83503921 3.91737284 5.99438975 15.72838522 5.41135094 3.36374725 16.38214424 5.26380517 2.71165073 13.73737166 8.15583428 7.65834835 16.40067741 1.17448494 3.59517105 15.75127219 1.52089736 6.32297651 14.58017729 7.21755702 4.41468824 17.89706049 4.91045722 5.59851418 17.92340562 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 5.95580790 2.26977642 13.19443353 0.77632988 0.15995798 14.49429797 7.53362700 8.40392739 16.33980503 1.43809559 2.65218904 15.78218033 1.05026045 6.02413448 15.38202244 7.93265934 5.06748392 17.96187996 5.25035314 5.56446227 18.83563895 3.59196800 6.45689542 16.52376269 -------------------------------------------------------------------------------------------------------- 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) : 0.4236814E+04 (-0.2386330E+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 = 46086.87016460 -Hartree energ DENC = -76192.84213675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96713723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00835182 eigenvalues EBANDS = -1930.23286430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.81386536 eV energy without entropy = 4236.82221719 energy(sigma->0) = 4236.81664930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4666798E+04 (-0.4568224E+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 = 46086.87016460 -Hartree energ DENC = -76192.84213675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96713723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01168787 eigenvalues EBANDS = -6597.05051611 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.98374676 eV energy without entropy = -429.99543462 energy(sigma->0) = -429.98764271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5130115E+03 (-0.5108646E+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 = 46086.87016460 -Hartree energ DENC = -76192.84213675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96713723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18593879 eigenvalues EBANDS = -7110.23626252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.99524225 eV energy without entropy = -943.18118104 energy(sigma->0) = -943.05722184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1217383E+02 (-0.1212901E+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 = 46086.87016460 -Hartree energ DENC = -76192.84213675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96713723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18931231 eigenvalues EBANDS = -7122.41346788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.16907408 eV energy without entropy = -955.35838639 energy(sigma->0) = -955.23217818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3989958E+00 (-0.3984604E+00) number of electron 560.0000439 magnetization augmentation part 51.8840317 magnetization Broyden mixing: rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+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 = 46086.87016460 -Hartree energ DENC = -76192.84213675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.96713723 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18911526 eigenvalues EBANDS = -7122.81226664 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.56806990 eV energy without entropy = -955.75718516 energy(sigma->0) = -955.63110832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1080029E+03 (-0.4716136E+02) number of electron 560.0000369 magnetization augmentation part 42.2458871 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01 rms(prec ) = 0.37956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -77517.39963035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.81302765 PAW double counting = 45900.74474134 -45504.11323132 entropy T*S EENTRO = 0.06275388 eigenvalues EBANDS = -5750.26021637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.56521957 eV energy without entropy = -847.62797345 energy(sigma->0) = -847.58613753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5638113E+00 (-0.1483074E+01) number of electron 560.0000368 magnetization augmentation part 41.5604250 magnetization Broyden mixing: rms(total) = 0.14763E+01 rms(broyden)= 0.14761E+01 rms(prec ) = 0.15059E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 1.2850 1.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -77735.98000661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.96911465 PAW double counting = 65513.14243171 -65116.19134831 entropy T*S EENTRO = 0.09441354 eigenvalues EBANDS = -5542.62334887 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00140830 eV energy without entropy = -847.09582184 energy(sigma->0) = -847.03287948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3376918E+00 (-0.1556002E+00) number of electron 560.0000371 magnetization augmentation part 41.7817309 magnetization Broyden mixing: rms(total) = 0.60049E+00 rms(broyden)= 0.60042E+00 rms(prec ) = 0.61956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 1.0785 1.0785 2.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -77849.03504694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.00506621 PAW double counting = 75859.52217842 -75462.59644184 entropy T*S EENTRO = 0.04708369 eigenvalues EBANDS = -5433.19389166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66371653 eV energy without entropy = -846.71080022 energy(sigma->0) = -846.67941110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.9701175E-01 (-0.7348939E-01) number of electron 560.0000369 magnetization augmentation part 41.7001396 magnetization Broyden mixing: rms(total) = 0.14700E+00 rms(broyden)= 0.14670E+00 rms(prec ) = 0.16486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 2.4619 1.1239 1.1239 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -77972.16394617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.30641380 PAW double counting = 82899.79015480 -82503.43399165 entropy T*S EENTRO = 0.09521897 eigenvalues EBANDS = -5314.74789013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56670479 eV energy without entropy = -846.66192375 energy(sigma->0) = -846.59844444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) : 0.2529085E-01 (-0.2860395E-01) number of electron 560.0000371 magnetization augmentation part 41.6764910 magnetization Broyden mixing: rms(total) = 0.15669E+00 rms(broyden)= 0.15597E+00 rms(prec ) = 0.18199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2204 2.5285 1.1368 1.1368 0.6499 0.6499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -77993.99225050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10694298 PAW double counting = 83094.58215300 -82698.22085963 entropy T*S EENTRO = 0.13149320 eigenvalues EBANDS = -5293.73622857 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54141393 eV energy without entropy = -846.67290713 energy(sigma->0) = -846.58524500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) : 0.5641955E-02 (-0.2135957E-01) number of electron 560.0000369 magnetization augmentation part 41.6763208 magnetization Broyden mixing: rms(total) = 0.90846E-01 rms(broyden)= 0.90005E-01 rms(prec ) = 0.11076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 2.5417 1.3248 1.0659 0.8444 0.8444 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78007.47934759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32560759 PAW double counting = 83207.17425338 -82810.80012792 entropy T*S EENTRO = 0.11788554 eigenvalues EBANDS = -5280.46137856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.53577198 eV energy without entropy = -846.65365752 energy(sigma->0) = -846.57506716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.1511491E-01 (-0.7842113E-02) number of electron 560.0000368 magnetization augmentation part 41.6718315 magnetization Broyden mixing: rms(total) = 0.76398E-01 rms(broyden)= 0.76153E-01 rms(prec ) = 0.89455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 2.5522 1.5140 1.0276 0.9054 0.9054 0.3890 0.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78018.12527117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46985200 PAW double counting = 82988.97698755 -82592.55248091 entropy T*S EENTRO = 0.13396000 eigenvalues EBANDS = -5270.01104013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52065707 eV energy without entropy = -846.65461707 energy(sigma->0) = -846.56531040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.9699553E-02 (-0.2270454E-02) number of electron 560.0000369 magnetization augmentation part 41.6685289 magnetization Broyden mixing: rms(total) = 0.47695E-01 rms(broyden)= 0.47476E-01 rms(prec ) = 0.58515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 2.5476 1.6040 1.0075 0.8776 0.8776 0.5994 0.4248 0.4248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78026.97637502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56673022 PAW double counting = 82830.10722389 -82433.64254110 entropy T*S EENTRO = 0.13804018 eigenvalues EBANDS = -5261.29137128 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51095751 eV energy without entropy = -846.64899769 energy(sigma->0) = -846.55697091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.2921629E-02 (-0.1858512E-02) number of electron 560.0000369 magnetization augmentation part 41.6697503 magnetization Broyden mixing: rms(total) = 0.34111E-01 rms(broyden)= 0.33977E-01 rms(prec ) = 0.44344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0850 2.5652 2.1386 1.0387 1.0387 0.9637 0.6423 0.6423 0.3678 0.3678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78034.34376168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59895898 PAW double counting = 82732.20798142 -82335.71690845 entropy T*S EENTRO = 0.14274561 eigenvalues EBANDS = -5253.98438734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50803589 eV energy without entropy = -846.65078149 energy(sigma->0) = -846.55561775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.3177447E-02 (-0.1107113E-02) number of electron 560.0000369 magnetization augmentation part 41.6717057 magnetization Broyden mixing: rms(total) = 0.25671E-01 rms(broyden)= 0.25460E-01 rms(prec ) = 0.35586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 2.5083 2.5083 1.0397 1.0397 1.0063 1.0063 0.5766 0.5766 0.3423 0.3423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78047.76305138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69576294 PAW double counting = 82525.14813014 -82128.60249297 entropy T*S EENTRO = 0.14468857 eigenvalues EBANDS = -5240.71523132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50485844 eV energy without entropy = -846.64954700 energy(sigma->0) = -846.55308796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.8942428E-04 (-0.1061909E-02) number of electron 560.0000369 magnetization augmentation part 41.6706083 magnetization Broyden mixing: rms(total) = 0.26241E-01 rms(broyden)= 0.26132E-01 rms(prec ) = 0.34943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 2.5743 2.3657 1.1785 1.1785 0.9756 0.9756 0.6853 0.6853 0.4711 0.3539 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78058.08085734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74842435 PAW double counting = 82444.61179488 -82048.04585376 entropy T*S EENTRO = 0.14732018 eigenvalues EBANDS = -5230.47293292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50476901 eV energy without entropy = -846.65208919 energy(sigma->0) = -846.55387574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.6759559E-03 (-0.6984575E-03) number of electron 560.0000369 magnetization augmentation part 41.6703732 magnetization Broyden mixing: rms(total) = 0.21272E-01 rms(broyden)= 0.21024E-01 rms(prec ) = 0.29195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 2.7746 2.5181 1.1106 1.1106 1.1021 1.1021 0.7257 0.6331 0.6331 0.3706 0.3706 0.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78065.27110779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78270964 PAW double counting = 82459.13917284 -82062.56827884 entropy T*S EENTRO = 0.14729292 eigenvalues EBANDS = -5223.32256934 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50544497 eV energy without entropy = -846.65273789 energy(sigma->0) = -846.55454261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.7205173E-03 (-0.2917294E-03) number of electron 560.0000369 magnetization augmentation part 41.6705657 magnetization Broyden mixing: rms(total) = 0.11718E-01 rms(broyden)= 0.11533E-01 rms(prec ) = 0.17592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1186 3.0644 2.5409 1.5825 1.1707 1.1285 1.1285 0.8100 0.8100 0.6311 0.6311 0.3537 0.3537 0.3366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78071.26618885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81141847 PAW double counting = 82434.51643199 -82037.93421304 entropy T*S EENTRO = 0.14858362 eigenvalues EBANDS = -5217.36953328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50616549 eV energy without entropy = -846.65474911 energy(sigma->0) = -846.55569336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4410684E-02 (-0.2569419E-03) number of electron 560.0000369 magnetization augmentation part 41.6705846 magnetization Broyden mixing: rms(total) = 0.11069E-01 rms(broyden)= 0.11047E-01 rms(prec ) = 0.14071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 3.5013 2.6056 1.9767 1.1122 1.1122 1.1119 0.9118 0.9118 0.6175 0.6175 0.5734 0.3574 0.3574 0.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78083.23101216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84893803 PAW double counting = 82457.95230606 -82061.36477280 entropy T*S EENTRO = 0.14945834 eigenvalues EBANDS = -5205.45282924 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51057617 eV energy without entropy = -846.66003451 energy(sigma->0) = -846.56039562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2197983E-02 (-0.1204401E-03) number of electron 560.0000369 magnetization augmentation part 41.6697067 magnetization Broyden mixing: rms(total) = 0.54744E-02 rms(broyden)= 0.54276E-02 rms(prec ) = 0.70975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 4.0294 2.5893 2.1896 1.1369 1.1369 1.0931 0.9419 0.9419 0.6460 0.6460 0.6878 0.6878 0.3564 0.3564 0.3382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78088.00880724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86087460 PAW double counting = 82465.11051085 -82068.52386388 entropy T*S EENTRO = 0.15011403 eigenvalues EBANDS = -5200.68893811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51277415 eV energy without entropy = -846.66288819 energy(sigma->0) = -846.56281216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2219274E-02 (-0.4322050E-04) number of electron 560.0000369 magnetization augmentation part 41.6700910 magnetization Broyden mixing: rms(total) = 0.40642E-02 rms(broyden)= 0.40336E-02 rms(prec ) = 0.50699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 5.2180 2.6382 2.2267 1.3530 1.3530 1.0739 0.9816 0.9816 0.7747 0.7747 0.6152 0.6152 0.5611 0.3565 0.3565 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78091.40282567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86409925 PAW double counting = 82483.63096589 -82087.04623880 entropy T*S EENTRO = 0.15028271 eigenvalues EBANDS = -5197.29861241 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51499343 eV energy without entropy = -846.66527614 energy(sigma->0) = -846.56508767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1278436E-02 (-0.1077962E-04) number of electron 560.0000369 magnetization augmentation part 41.6697580 magnetization Broyden mixing: rms(total) = 0.26741E-02 rms(broyden)= 0.26699E-02 rms(prec ) = 0.32772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 5.7640 2.6698 2.3102 1.7222 1.1796 1.0167 0.9468 0.9468 0.8308 0.8308 0.7481 0.6357 0.6357 0.5445 0.3565 0.3565 0.3388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78093.59008565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86785526 PAW double counting = 82489.20019233 -82092.61737523 entropy T*S EENTRO = 0.15036276 eigenvalues EBANDS = -5195.11455692 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51627186 eV energy without entropy = -846.66663463 energy(sigma->0) = -846.56639279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.5947308E-03 (-0.6677768E-05) number of electron 560.0000369 magnetization augmentation part 41.6695614 magnetization Broyden mixing: rms(total) = 0.21560E-02 rms(broyden)= 0.21477E-02 rms(prec ) = 0.26610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 6.2486 2.8486 2.5136 1.8808 1.1678 1.1678 1.0420 0.9716 0.9716 0.8470 0.8470 0.6245 0.6245 0.5382 0.5382 0.3565 0.3565 0.3387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78094.25709631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86792866 PAW double counting = 82493.45729811 -82096.87620250 entropy T*S EENTRO = 0.15014547 eigenvalues EBANDS = -5194.44627561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51686659 eV energy without entropy = -846.66701206 energy(sigma->0) = -846.56691508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2805 total energy-change (2. order) :-0.5785339E-03 (-0.6143299E-05) number of electron 560.0000369 magnetization augmentation part 41.6695653 magnetization Broyden mixing: rms(total) = 0.20240E-02 rms(broyden)= 0.20202E-02 rms(prec ) = 0.24309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 6.7738 3.0572 2.5048 2.1247 1.3427 1.1495 1.1495 0.9256 0.9256 0.9012 0.7825 0.7825 0.6313 0.6313 0.6461 0.3565 0.3565 0.3387 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78094.80556764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86657493 PAW double counting = 82498.31041625 -82101.73097475 entropy T*S EENTRO = 0.14998720 eigenvalues EBANDS = -5193.89521672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51744513 eV energy without entropy = -846.66743232 energy(sigma->0) = -846.56744086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2078973E-03 (-0.2893512E-05) number of electron 560.0000369 magnetization augmentation part 41.6695317 magnetization Broyden mixing: rms(total) = 0.96855E-03 rms(broyden)= 0.96312E-03 rms(prec ) = 0.11514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 7.0026 3.2032 2.5522 2.2669 1.4407 1.1111 1.1111 0.9536 0.9536 0.9427 0.9427 0.7437 0.7437 0.6326 0.6326 0.3565 0.3565 0.3387 0.5550 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78095.02184361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86605116 PAW double counting = 82496.50548916 -82099.92619409 entropy T*S EENTRO = 0.15000611 eigenvalues EBANDS = -5193.67849735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51765303 eV energy without entropy = -846.66765914 energy(sigma->0) = -846.56765506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8893834E-04 (-0.1066769E-05) number of electron 560.0000369 magnetization augmentation part 41.6695723 magnetization Broyden mixing: rms(total) = 0.56329E-03 rms(broyden)= 0.55854E-03 rms(prec ) = 0.65085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 7.3303 3.2973 2.5843 2.1049 2.1049 1.0137 1.0137 1.0973 1.0973 0.9689 0.9689 0.7696 0.7696 0.7800 0.6321 0.6321 0.3565 0.3565 0.3387 0.5989 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78095.04509148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86574730 PAW double counting = 82495.19557163 -82098.61607949 entropy T*S EENTRO = 0.14997073 eigenvalues EBANDS = -5193.65519625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51774196 eV energy without entropy = -846.66771269 energy(sigma->0) = -846.56773221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.5571017E-04 (-0.4158110E-06) number of electron 560.0000369 magnetization augmentation part 41.6696129 magnetization Broyden mixing: rms(total) = 0.36396E-03 rms(broyden)= 0.36301E-03 rms(prec ) = 0.42934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 7.6868 3.6884 2.5603 2.3684 2.3684 1.1538 1.1538 1.0516 1.0516 0.9742 0.9742 0.9192 0.8063 0.8063 0.6313 0.6313 0.3565 0.3565 0.3387 0.6734 0.6050 0.5285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78095.06687861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86562979 PAW double counting = 82494.65584904 -82098.07608416 entropy T*S EENTRO = 0.14993486 eigenvalues EBANDS = -5193.63358419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51779767 eV energy without entropy = -846.66773253 energy(sigma->0) = -846.56777596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3396669E-04 (-0.3113991E-06) number of electron 560.0000369 magnetization augmentation part 41.6696033 magnetization Broyden mixing: rms(total) = 0.31885E-03 rms(broyden)= 0.31788E-03 rms(prec ) = 0.38119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 7.9011 3.9680 2.6645 2.3702 2.3702 1.1272 1.1272 1.1789 1.0986 1.0986 0.9271 0.9271 0.9050 0.9050 0.7965 0.7965 0.6323 0.6323 0.3565 0.3565 0.3387 0.5864 0.5286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78095.08554514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86593632 PAW double counting = 82493.60031867 -82097.02037887 entropy T*S EENTRO = 0.14990934 eigenvalues EBANDS = -5193.61540756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51783164 eV energy without entropy = -846.66774098 energy(sigma->0) = -846.56780142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9667478E-05 (-0.1396100E-06) number of electron 560.0000369 magnetization augmentation part 41.6696033 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46086.87016460 -Hartree energ DENC = -78095.08550722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86612872 PAW double counting = 82493.34210787 -82096.76208185 entropy T*S EENTRO = 0.14987058 eigenvalues EBANDS = -5193.61569502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51784131 eV energy without entropy = -846.66771189 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 57525.34123 57534.01624-68972.67591 29.37066 290.09017 -181.14339 Hartree 67633.94472 67295.95733-56834.83603 38.40472 283.76375 -69.69562 E(xc) -2611.19189 -2609.33464 -2610.87491 0.86162 -0.11366 -0.45694 Local ************************117918.16798 -42.61693 -576.29731 208.92477 n-local -802.31394 -794.87798 -778.47809 -8.71668 -0.91419 -2.84746 augment 337.02653 331.14462 328.68123 -0.49349 0.29543 2.93055 Kinetic 10560.19020 10465.79205 10424.89907 -10.00254 3.07447 44.59494 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3668902 -25.3415051 -41.5194694 6.8073568 -0.1013293 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-.951E+02 -.795E+02 0.503E+02 -.291E-12 0.625E-12 -.173E-11 0.952E+02 0.795E+02 -.502E+02 0.167E-03 -.206E-02 0.948E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.047553 0.007214 0.042548 3.58959 1.21708 7.20073 -0.060706 -0.050034 0.026928 2.94651 0.87174 14.27236 0.034811 -0.012581 -0.010298 0.92656 3.88259 3.51145 -0.025211 -0.003432 0.085701 0.85831 3.73111 10.84176 -0.217101 0.292979 -0.682695 3.37277 3.62283 5.36114 0.018288 0.009677 0.075563 3.32819 3.40360 12.57928 -0.023429 -0.054207 -0.016790 1.20356 6.15965 8.95365 -0.041953 -0.161527 0.091021 3.64701 6.09212 7.18926 0.037763 0.018300 0.112133 3.06030 5.81732 14.36292 -0.028448 -0.004730 0.081129 1.05408 8.74028 3.43899 0.016397 0.000916 0.094349 0.80825 8.54511 10.86511 0.178482 0.033195 -0.053098 3.45220 8.50379 5.35799 -0.001603 -0.043100 0.096228 3.30525 8.20695 12.61696 0.072203 0.070526 -0.059617 6.03615 1.69686 9.06506 0.063855 -0.094248 -0.220021 8.42030 0.97298 7.22532 0.067482 0.002878 0.000806 7.89007 1.21412 14.47409 0.029198 0.029439 0.029325 5.76205 3.60490 3.48479 0.012023 0.020263 0.081930 5.79472 4.14746 10.80471 -0.191003 0.895610 -0.321042 8.20043 3.39586 5.38124 0.033786 -0.001755 0.100522 8.11374 3.45190 12.56212 0.008630 0.024772 0.004146 6.10805 6.62384 9.02796 -0.055393 -0.069009 0.116927 8.48264 5.90085 7.15209 -0.014092 0.030844 0.091816 7.92801 6.43554 15.32387 -0.007794 0.047083 0.023758 5.83325 8.48218 3.46283 -0.000900 0.013782 0.088618 5.69748 9.02149 10.85720 0.305227 -0.656664 0.485984 8.29882 8.29484 5.30974 0.010585 -0.017332 0.127754 8.13120 8.34875 12.78102 0.078616 0.015663 -0.010207 9.39057 3.80298 15.24640 -0.047141 -0.034055 -0.004833 5.25875 2.18104 15.30448 -0.010715 -0.073662 -0.089185 5.96001 4.81694 16.89759 -0.013414 0.067929 0.042440 0.64439 0.17696 2.42622 -0.011277 -0.009226 -0.033320 0.74100 0.30869 10.27768 -0.132676 0.042344 -0.147330 2.88448 2.37469 6.29324 -0.005389 0.041814 -0.022122 2.96251 1.82914 12.93617 0.027890 -0.048022 0.052329 1.45151 2.64674 2.52576 0.006028 0.007641 -0.042015 1.46876 2.72366 9.72716 -0.031398 -0.082243 -0.055417 4.02164 4.79926 6.28100 0.008541 -0.111150 -0.060884 3.42173 4.29833 13.93768 -0.001128 -0.013711 -0.005473 4.47974 3.03892 4.31776 0.056599 -0.021600 -0.052136 4.31661 3.68215 11.26569 -0.466613 -0.675450 1.271332 2.11706 4.27240 4.55941 -0.072149 0.018606 -0.055758 1.87701 3.95364 12.04724 -0.007016 0.002887 -0.009491 2.55190 0.71329 8.35220 0.040256 0.001973 -0.029383 1.45726 0.71648 14.92100 0.007372 0.007751 -0.027844 0.08341 1.43866 7.87971 -0.019231 0.030655 -0.044375 8.73141 2.27011 15.42596 -0.024695 0.033743 -0.014683 0.44175 5.09899 2.57529 0.004356 -0.002319 -0.019607 0.63773 5.16482 10.10864 -0.231307 0.112474 -0.325389 2.95125 7.26048 6.28911 -0.025028 0.083998 -0.069521 3.59220 6.70080 13.09762 0.035795 -0.056271 -0.042239 1.56248 7.45987 2.50371 0.001956 -0.012874 -0.034151 1.35048 7.61258 9.66019 -0.016868 0.096858 0.107266 4.05657 9.69745 6.29069 0.017029 -0.063002 -0.044523 3.63650 9.20004 13.86571 -0.028076 0.051797 0.043115 4.59099 7.91576 4.35308 0.062779 0.008160 -0.045485 4.23281 8.50859 11.33557 0.358647 0.254198 -0.441995 2.22236 9.13945 4.50719 -0.069730 0.020704 -0.057632 1.76166 8.48268 12.18344 -0.064901 0.003658 -0.046262 2.64685 5.65476 8.40204 0.017161 0.022543 -0.051043 0.22681 6.28753 7.66557 0.012521 0.047865 -0.046747 9.03604 5.30353 15.89013 0.028222 -0.026575 -0.020939 5.38392 9.65427 2.45359 0.028553 -0.019163 -0.029239 5.55520 0.81078 10.34841 0.084366 -0.036466 0.239327 7.91224 1.92803 6.01403 -0.023730 0.063880 -0.029331 7.59904 1.97033 13.04315 -0.014130 -0.014058 -0.008313 6.28554 2.33641 2.54176 -0.006923 -0.005840 -0.033946 6.36658 3.19261 9.61539 0.061618 -0.048150 0.201873 8.51294 4.36385 6.64820 -0.005876 -0.108051 -0.089763 8.92455 4.19683 13.73378 0.004865 0.016521 -0.003992 9.44878 3.23774 4.36018 0.094126 -0.016642 -0.078865 9.16950 3.21020 11.41731 1.065284 -0.319297 -1.697488 6.92645 3.97821 4.56292 -0.072185 0.021638 -0.052598 6.82874 4.26466 12.05581 -0.003132 0.002690 0.012169 7.34095 0.97883 8.43504 -0.099346 0.032655 0.065738 6.47681 1.03001 15.30428 0.021801 -0.029175 -0.031620 4.89956 1.84076 7.92183 0.038468 0.016666 0.052810 3.80817 1.48205 15.53186 -0.026814 -0.045107 -0.020571 5.34721 4.79373 2.48188 0.013903 0.008991 -0.047697 5.67529 5.67096 10.26805 -0.194155 0.024851 -0.322507 7.99725 6.80777 5.89551 -0.018491 0.076148 -0.070086 8.02356 7.01476 13.76206 0.001576 -0.012742 0.034645 6.32564 7.19929 2.52386 0.009462 0.001643 -0.031029 6.26555 8.12359 9.63228 -0.015535 0.116103 -0.056796 8.61515 9.23336 6.60173 0.006719 -0.073904 -0.060838 8.57829 9.54461 13.93533 0.005809 0.032334 -0.037162 9.54610 8.16156 4.28925 0.094468 -0.005279 -0.074349 9.07397 8.10290 11.39116 -1.012558 0.249169 2.095823 7.02883 8.89158 4.49465 -0.085767 0.052753 -0.077496 6.70028 8.85101 12.16789 0.003108 0.020171 0.022506 7.51065 6.08997 8.43386 0.001811 -0.016318 -0.030480 6.50075 5.68556 15.59718 0.060446 -0.030049 -0.006483 5.01577 6.66898 7.83504 -0.035543 0.014477 -0.084124 3.91737 5.99439 15.72839 -0.157589 0.323557 0.397056 5.41135 3.36375 16.38214 0.073408 -0.003278 0.029108 5.26381 2.71165 13.73737 0.011470 0.003559 -0.009991 8.15583 7.65835 16.40068 -0.012307 -0.003753 -0.036460 1.17448 3.59517 15.75127 0.006269 -0.004788 0.005607 1.52090 6.32298 14.58018 -0.036720 0.005145 -0.030356 7.21756 4.41469 17.89706 0.109878 -0.076635 0.033379 4.91046 5.59851 17.92341 0.103024 -0.038907 0.075978 0.95210 1.12076 2.52247 -0.000968 -0.003442 0.005108 1.89314 2.93082 1.70904 0.006767 -0.012156 0.018327 0.88183 5.99330 2.57623 -0.000500 -0.007414 0.010458 1.99364 7.70856 1.66965 0.001016 -0.009856 0.033849 5.71907 0.84666 2.54068 0.001005 -0.012958 -0.012601 6.66177 2.60193 1.68657 0.001517 -0.006311 0.023309 5.72170 5.71592 2.54705 0.005357 -0.006406 0.007856 6.71525 7.45201 1.67072 0.007576 -0.012737 0.030243 5.95581 2.26978 13.19443 0.016283 0.036949 -0.000692 0.77633 0.15996 14.49430 -0.007008 0.001933 -0.009160 7.53363 8.40393 16.33981 0.052826 -0.009610 0.024493 1.43810 2.65219 15.78218 0.019225 0.008286 0.004564 1.05026 6.02413 15.38202 -0.030711 0.017084 -0.021833 7.93266 5.06748 17.96188 0.110225 -0.031722 -0.007908 5.25035 5.56446 18.83564 -0.025620 -0.033936 -0.070243 3.59197 6.45690 16.52376 0.104822 -0.165012 -0.310328 ----------------------------------------------------------------------------------- total drift: 0.027565 -0.026979 0.066042 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5178413084 eV energy without entropy= -846.6677118879 energy(sigma->0) = -846.56779817 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.980 0.497 2.107 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.476 2.016 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.997 0.512 2.141 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.530 2.161 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.471 2.036 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.636 1.033 0.558 2.227 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.933 0.458 2.008 25 0.629 0.983 0.501 2.112 26 0.615 0.967 0.503 2.086 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.424 1.904 29 0.622 0.952 0.470 2.044 30 0.624 0.970 0.492 2.086 31 0.618 0.942 0.465 2.025 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.972 0.006 4.215 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.999 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.969 0.010 4.218 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.994 0.006 4.239 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 4.230 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.237 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 1.241 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 2.952 0.006 4.199 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 2.963 0.004 4.195 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 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.952 0.005 4.195 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.217 91 1.231 3.009 0.005 4.245 92 1.239 2.971 0.006 4.216 93 1.230 3.008 0.005 4.243 94 1.241 2.981 0.010 4.231 95 1.228 3.002 0.004 4.235 96 1.246 2.977 0.011 4.234 97 1.244 2.952 0.011 4.207 98 1.246 2.957 0.011 4.214 99 1.244 2.961 0.010 4.216 100 1.244 2.956 0.011 4.211 101 1.248 2.944 0.011 4.203 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.154 0.006 0.000 0.160 117 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 108.14 239.30 16.11 363.54 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): 1062.800 User time (sec): 857.391 System time (sec): 205.409 Elapsed time (sec): 1063.375 Maximum memory used (kb): 945544. Average memory used (kb): N/A Minor page faults: 332544 Major page faults: 0 Voluntary context switches: 24130