./iterations/neb0_image08_iter42_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 09:41:03 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.351 0.538- 39 1.63 43 1.64 35 1.65 41 1.68 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.597 0.615- 39 1.62 94 1.62 99 1.63 51 1.64 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.340 0.842 0.539- 51 1.61 57 1.61 55 1.62 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.657 0.653- 92 1.63 97 1.65 82 1.67 62 1.69 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.66 76 1.69 31 0.608 0.496 0.721- 95 1.64 92 1.65 101 1.66 100 1.67 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.305 0.190 0.553- 3 1.64 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.442 0.596- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.68 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.407 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.67 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.689 0.561- 14 1.61 10 1.64 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.945 0.592- 3 1.62 14 1.62 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.866 0.520- 14 1.63 12 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.925 0.541 0.678- 29 1.67 24 1.69 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.917 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.667 0.104 0.653- 17 1.65 30 1.69 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.825 0.718 0.587- 28 1.66 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.520- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.580 0.664- 24 1.63 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.616 0.674- 117 0.97 10 1.62 95 0.553 0.346 0.698- 30 1.61 31 1.64 96 0.542 0.277 0.586- 110 0.99 30 1.66 97 0.832 0.783 0.700- 112 0.97 24 1.65 98 0.120 0.366 0.672- 113 0.98 29 1.62 99 0.159 0.649 0.623- 114 0.98 10 1.63 100 0.736 0.452 0.764- 115 0.97 31 1.67 101 0.504 0.580 0.765- 116 0.97 31 1.66 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.613 0.230 0.562- 96 0.99 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.860 0.696- 97 0.97 113 0.147 0.269 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.518 0.768- 100 0.97 116 0.536 0.573 0.804- 101 0.97 117 0.370 0.668 0.706- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.303682990 0.089682260 0.609391380 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341591470 0.350965220 0.537527510 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.316792730 0.597181880 0.614574210 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340262360 0.841695000 0.538825910 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811761750 0.123118330 0.617173420 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832587280 0.353800960 0.536144030 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.811997550 0.657203860 0.653364510 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835240710 0.856278310 0.545249220 0.963807810 0.387999410 0.650687820 0.541337400 0.222797120 0.652853850 0.607756000 0.495630520 0.720630950 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305150940 0.189997670 0.553199230 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354666290 0.442293120 0.595511080 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192733120 0.406528950 0.514385550 0.261885800 0.073200270 0.356510000 0.150958690 0.073986090 0.637052140 0.008559350 0.147641230 0.336342060 0.895963940 0.231905530 0.658161320 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374785190 0.689298440 0.561163250 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373081030 0.944627710 0.591546680 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181680960 0.866488600 0.519899530 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925388340 0.540897360 0.678335290 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781486450 0.200721670 0.556126350 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916565200 0.429913860 0.586111380 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700671770 0.437188060 0.514714380 0.753356380 0.100451130 0.360046030 0.666928030 0.103711340 0.652722370 0.502812360 0.188906410 0.338139770 0.393670660 0.148744360 0.663358650 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824675210 0.718270140 0.586821470 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.883064410 0.978701150 0.594161610 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687965890 0.908048690 0.519518240 0.770772090 0.624976230 0.359995680 0.665497520 0.580486700 0.664473860 0.514737690 0.684396840 0.334435130 0.401839080 0.615650990 0.673591640 0.552524570 0.345732960 0.698382550 0.542328900 0.276514130 0.585684230 0.832426020 0.782733080 0.699782010 0.120493370 0.366230240 0.672343210 0.159051730 0.649094030 0.623373070 0.735697380 0.451600860 0.764182410 0.504400600 0.580079640 0.764693240 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 0.613216710 0.230355350 0.562487700 0.081552800 0.016870110 0.618653500 0.769477020 0.859767520 0.695512490 0.146782400 0.269213310 0.673427530 0.109155130 0.617177570 0.656929400 0.809606320 0.518144410 0.767566810 0.536090870 0.572881690 0.804053940 0.369810070 0.668464120 0.706118650 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 0.30368299 0.08968226 0.60939138 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34159147 0.35096522 0.53752751 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31679273 0.59718188 0.61457421 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34026236 0.84169500 0.53882591 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81176175 0.12311833 0.61717342 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83258728 0.35380096 0.53614403 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81199755 0.65720386 0.65336451 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83524071 0.85627831 0.54524922 0.96380781 0.38799941 0.65068782 0.54133740 0.22279712 0.65285385 0.60775600 0.49563052 0.72063095 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30515094 0.18999767 0.55319923 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35466629 0.44229312 0.59551108 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19273312 0.40652895 0.51438555 0.26188580 0.07320027 0.35651000 0.15095869 0.07398609 0.63705214 0.00855935 0.14764123 0.33634206 0.89596394 0.23190553 0.65816132 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37478519 0.68929844 0.56116325 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37308103 0.94462771 0.59154668 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18168096 0.86648860 0.51989953 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92538834 0.54089736 0.67833529 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78148645 0.20072167 0.55612635 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91656520 0.42991386 0.58611138 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70067177 0.43718806 0.51471438 0.75335638 0.10045113 0.36004603 0.66692803 0.10371134 0.65272237 0.50281236 0.18890641 0.33813977 0.39367066 0.14874436 0.66335865 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82467521 0.71827014 0.58682147 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88306441 0.97870115 0.59416161 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68796589 0.90804869 0.51951824 0.77077209 0.62497623 0.35999568 0.66549752 0.58048670 0.66447386 0.51473769 0.68439684 0.33443513 0.40183908 0.61565099 0.67359164 0.55252457 0.34573296 0.69838255 0.54232890 0.27651413 0.58568423 0.83242602 0.78273308 0.69978201 0.12049337 0.36623024 0.67234321 0.15905173 0.64909403 0.62337307 0.73569738 0.45160086 0.76418241 0.50440060 0.58007964 0.76469324 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 0.61321671 0.23035535 0.56248770 0.08155280 0.01687011 0.61865350 0.76947702 0.85976752 0.69551249 0.14678240 0.26921331 0.67342753 0.10915513 0.61717757 0.65692940 0.80960632 0.51814441 0.76756681 0.53609087 0.57288169 0.80405394 0.36981007 0.66846412 0.70611865 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95918423 0.87389264 14.27662625 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32857659 3.41991741 12.59302250 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.08692973 5.81913134 14.39804793 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31562532 8.20174542 12.62344100 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91006626 1.19970441 14.45894139 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11299688 3.44754977 12.56061077 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91236397 6.40400472 15.30681466 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13885276 8.34384986 12.77392425 9.39165172 3.78079041 15.24410603 5.27496485 2.17100643 15.29485108 5.92216895 4.82958239 16.88271129 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97348841 1.85139810 12.96017454 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45598182 4.30984570 13.95144302 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87805320 3.96134818 12.05086006 2.55189904 0.71328685 8.35220220 1.47098978 0.72094414 14.92465368 0.08340505 1.43866339 7.87971415 8.73055934 2.25976169 15.41919279 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65202682 6.71674457 13.14675305 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63542094 9.20475469 13.85856632 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77035741 8.44334219 12.18003982 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01728011 5.27067696 15.89182211 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61505404 1.95589618 13.02875017 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93130461 4.18921822 13.73122985 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82756994 4.26010036 12.05856379 7.34094564 0.97882796 8.43504318 6.49876014 1.01059648 15.29177081 4.89956454 1.84076451 7.92183033 3.83605289 1.44941264 15.54095418 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03589914 6.99905409 13.74786562 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.60486219 9.53677719 13.91982807 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70375978 8.84831701 12.17110708 7.51064989 6.08996838 8.43386359 6.48482079 5.65644816 15.56708096 5.01576877 6.66898182 7.83503921 3.91564858 5.99910025 15.78068939 5.38397622 3.36893260 16.36148290 5.28462635 2.69444217 13.72122272 8.11142552 7.62720161 16.39426900 1.17412596 3.56866465 15.75144157 1.54985095 6.32497994 14.60418480 7.16887069 4.40054329 17.90302096 4.91504085 5.65248164 17.91498852 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 5.97537985 2.24465624 13.17778184 0.79467658 0.16438775 14.49361623 7.49803032 8.37784984 16.29424405 1.43029468 2.62330064 15.77684468 1.06364252 6.01397574 15.39033177 7.88906306 5.04896494 17.98230960 5.22384099 5.58234251 18.83711841 3.60354766 6.51372829 16.54272177 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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) : 0.4236733E+04 (-0.2386279E+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 = 46084.85005700 -Hartree energ DENC = -76191.41151138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95840137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00366117 eigenvalues EBANDS = -1929.72066334 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.73253888 eV energy without entropy = 4236.73620005 energy(sigma->0) = 4236.73375927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4664780E+04 (-0.4565898E+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 = 46084.85005700 -Hartree energ DENC = -76191.41151138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95840137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00975902 eigenvalues EBANDS = -6594.51392571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.04730330 eV energy without entropy = -428.05706232 energy(sigma->0) = -428.05055631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147889E+03 (-0.5125813E+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 = 46084.85005700 -Hartree energ DENC = -76191.41151138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95840137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.14688292 eigenvalues EBANDS = -7109.43992889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.83618258 eV energy without entropy = -942.98306550 energy(sigma->0) = -942.88514355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1228173E+02 (-0.1223549E+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 = 46084.85005700 -Hartree energ DENC = -76191.41151138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95840137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15369831 eigenvalues EBANDS = -7121.72846995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.11790825 eV energy without entropy = -955.27160656 energy(sigma->0) = -955.16914102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4047706E+00 (-0.4042422E+00) number of electron 560.0000514 magnetization augmentation part 51.8855795 magnetization Broyden mixing: rms(total) = 0.81245E+01 rms(broyden)= 0.81189E+01 rms(prec ) = 0.84371E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -76191.41151138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.95840137 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15263911 eigenvalues EBANDS = -7122.13218137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.52267887 eV energy without entropy = -955.67531797 energy(sigma->0) = -955.57355857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079697E+03 (-0.4711434E+02) number of electron 560.0000429 magnetization augmentation part 42.2466925 magnetization Broyden mixing: rms(total) = 0.37645E+01 rms(broyden)= 0.37621E+01 rms(prec ) = 0.37983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 1.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -77518.62490706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79670640 PAW double counting = 45891.17315445 -45494.54171872 entropy T*S EENTRO = 0.08112454 eigenvalues EBANDS = -5747.00458966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.55300206 eV energy without entropy = -847.63412660 energy(sigma->0) = -847.58004357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.6356666E+00 (-0.1473350E+01) number of electron 560.0000427 magnetization augmentation part 41.5631927 magnetization Broyden mixing: rms(total) = 0.14812E+01 rms(broyden)= 0.14809E+01 rms(prec ) = 0.15102E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2589 1.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -77737.09164017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93341157 PAW double counting = 65475.76310364 -65078.81063113 entropy T*S EENTRO = 0.11806308 eigenvalues EBANDS = -5539.39687043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91733545 eV energy without entropy = -847.03539853 energy(sigma->0) = -846.95668981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2773008E+00 (-0.2151918E+00) number of electron 560.0000431 magnetization augmentation part 41.7781937 magnetization Broyden mixing: rms(total) = 0.59530E+00 rms(broyden)= 0.59523E+00 rms(prec ) = 0.61422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 1.0842 1.0842 2.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -77844.33942715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.04067187 PAW double counting = 75951.40275503 -75554.46897049 entropy T*S EENTRO = 0.01275571 eigenvalues EBANDS = -5435.85504765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64003469 eV energy without entropy = -846.65279040 energy(sigma->0) = -846.64428659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.1354254E+00 (-0.5907427E-01) number of electron 560.0000431 magnetization augmentation part 41.7008137 magnetization Broyden mixing: rms(total) = 0.13416E+00 rms(broyden)= 0.13385E+00 rms(prec ) = 0.15442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 2.4855 1.2115 1.0837 0.9366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -77963.22336701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23103224 PAW double counting = 82714.99181010 -82318.60271219 entropy T*S EENTRO = 0.10245654 eigenvalues EBANDS = -5321.57105695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50460928 eV energy without entropy = -846.60706583 energy(sigma->0) = -846.53876146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) :-0.8225137E-02 (-0.4601652E-01) number of electron 560.0000431 magnetization augmentation part 41.6777226 magnetization Broyden mixing: rms(total) = 0.16385E+00 rms(broyden)= 0.16314E+00 rms(prec ) = 0.18936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 2.5190 1.2182 1.0904 0.8065 0.4600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -77996.31131839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19835476 PAW double counting = 83072.09057898 -82675.71287984 entropy T*S EENTRO = 0.11917559 eigenvalues EBANDS = -5289.46397351 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51283442 eV energy without entropy = -846.63201001 energy(sigma->0) = -846.55255962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.3389270E-01 (-0.1600013E-01) number of electron 560.0000429 magnetization augmentation part 41.6723879 magnetization Broyden mixing: rms(total) = 0.11192E+00 rms(broyden)= 0.11110E+00 rms(prec ) = 0.12820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.5386 1.2306 1.0943 0.7087 0.7087 0.3053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78005.62500168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32649248 PAW double counting = 83084.81987886 -82688.42917394 entropy T*S EENTRO = 0.13289398 eigenvalues EBANDS = -5280.27125942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47894172 eV energy without entropy = -846.61183570 energy(sigma->0) = -846.52323972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.1158736E-01 (-0.8011927E-02) number of electron 560.0000431 magnetization augmentation part 41.6671040 magnetization Broyden mixing: rms(total) = 0.76766E-01 rms(broyden)= 0.76231E-01 rms(prec ) = 0.92478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 2.5529 1.4662 1.0359 0.8935 0.8935 0.3316 0.3316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78009.22824831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40198340 PAW double counting = 83024.57902412 -82628.16672924 entropy T*S EENTRO = 0.13151784 eigenvalues EBANDS = -5276.75213018 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46735437 eV energy without entropy = -846.59887220 energy(sigma->0) = -846.51119364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.6483615E-02 (-0.3039788E-02) number of electron 560.0000429 magnetization augmentation part 41.6706938 magnetization Broyden mixing: rms(total) = 0.57982E-01 rms(broyden)= 0.57543E-01 rms(prec ) = 0.69256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 2.5633 1.6693 0.9948 0.9948 1.0166 0.7204 0.2852 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78024.10788942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51662753 PAW double counting = 82794.85971275 -82398.38974974 entropy T*S EENTRO = 0.14065931 eigenvalues EBANDS = -5262.04745916 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46087075 eV energy without entropy = -846.60153006 energy(sigma->0) = -846.50775719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.5434524E-02 (-0.2816918E-02) number of electron 560.0000430 magnetization augmentation part 41.6708188 magnetization Broyden mixing: rms(total) = 0.31472E-01 rms(broyden)= 0.31263E-01 rms(prec ) = 0.43110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0785 2.5602 2.2865 1.0355 1.0355 0.8739 0.8739 0.4668 0.2872 0.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78035.26777037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59762237 PAW double counting = 82632.95408847 -82236.44174736 entropy T*S EENTRO = 0.14181531 eigenvalues EBANDS = -5251.00667263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45543623 eV energy without entropy = -846.59725153 energy(sigma->0) = -846.50270800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.2775981E-02 (-0.1309726E-02) number of electron 560.0000429 magnetization augmentation part 41.6710987 magnetization Broyden mixing: rms(total) = 0.28631E-01 rms(broyden)= 0.28454E-01 rms(prec ) = 0.39116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0584 2.5503 2.2406 1.0583 1.0583 1.0220 1.0220 0.5507 0.5345 0.2738 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78049.53088360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68579037 PAW double counting = 82440.73107614 -82044.17129061 entropy T*S EENTRO = 0.14624952 eigenvalues EBANDS = -5236.88083005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45266025 eV energy without entropy = -846.59890976 energy(sigma->0) = -846.50141008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.7237584E-03 (-0.5785177E-03) number of electron 560.0000430 magnetization augmentation part 41.6705915 magnetization Broyden mixing: rms(total) = 0.14949E-01 rms(broyden)= 0.14802E-01 rms(prec ) = 0.23230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0835 2.6886 2.4690 1.1333 1.1333 1.0883 1.0883 0.8054 0.4826 0.4826 0.2734 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78056.44773479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71663617 PAW double counting = 82439.97907154 -82043.41125712 entropy T*S EENTRO = 0.14567003 eigenvalues EBANDS = -5230.00155032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45193649 eV energy without entropy = -846.59760651 energy(sigma->0) = -846.50049316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.7636645E-03 (-0.3435022E-03) number of electron 560.0000429 magnetization augmentation part 41.6701797 magnetization Broyden mixing: rms(total) = 0.12636E-01 rms(broyden)= 0.12582E-01 rms(prec ) = 0.18749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1012 2.8083 2.5570 1.1740 1.1740 1.1739 1.1739 0.8558 0.8558 0.4480 0.4480 0.2727 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78067.46857899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77604631 PAW double counting = 82397.32298636 -82000.73540908 entropy T*S EENTRO = 0.14759343 eigenvalues EBANDS = -5219.06256618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45270015 eV energy without entropy = -846.60029358 energy(sigma->0) = -846.50189796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2543157E-02 (-0.2182503E-03) number of electron 560.0000430 magnetization augmentation part 41.6699928 magnetization Broyden mixing: rms(total) = 0.73578E-02 rms(broyden)= 0.73080E-02 rms(prec ) = 0.11439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 3.2514 2.5994 1.5191 1.1803 1.1803 1.1438 0.9321 0.9321 0.7358 0.4531 0.4531 0.2727 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78077.09675213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80768416 PAW double counting = 82405.41538260 -82008.82051990 entropy T*S EENTRO = 0.14839326 eigenvalues EBANDS = -5209.47665928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45524331 eV energy without entropy = -846.60363657 energy(sigma->0) = -846.50470773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3209250E-02 (-0.1066643E-03) number of electron 560.0000429 magnetization augmentation part 41.6694742 magnetization Broyden mixing: rms(total) = 0.59031E-02 rms(broyden)= 0.58888E-02 rms(prec ) = 0.82770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 4.0585 2.5940 2.1334 1.1673 1.1673 1.0036 1.0036 0.9245 0.9245 0.5763 0.4511 0.4511 0.2727 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78084.63125832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83133950 PAW double counting = 82409.84542767 -82013.24736297 entropy T*S EENTRO = 0.14944805 eigenvalues EBANDS = -5201.97327449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45845256 eV energy without entropy = -846.60790061 energy(sigma->0) = -846.50826858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2924268E-02 (-0.5268018E-04) number of electron 560.0000430 magnetization augmentation part 41.6692558 magnetization Broyden mixing: rms(total) = 0.64233E-02 rms(broyden)= 0.64091E-02 rms(prec ) = 0.79431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2470 4.6651 2.6390 2.2784 1.2025 1.2025 1.0911 0.9485 0.9485 0.8858 0.8858 0.2727 0.2727 0.4526 0.4526 0.5072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78089.75241205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84404145 PAW double counting = 82436.13097523 -82039.53543543 entropy T*S EENTRO = 0.14948402 eigenvalues EBANDS = -5196.86525803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46137683 eV energy without entropy = -846.61086084 energy(sigma->0) = -846.51120483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1752065E-02 (-0.2661100E-04) number of electron 560.0000429 magnetization augmentation part 41.6689912 magnetization Broyden mixing: rms(total) = 0.25698E-02 rms(broyden)= 0.25426E-02 rms(prec ) = 0.33768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 5.2341 2.6612 2.4825 1.3085 1.3085 1.1027 1.1027 0.9325 0.9325 0.8468 0.8468 0.2727 0.2727 0.4519 0.4519 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78092.64214598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84741056 PAW double counting = 82448.27607641 -82051.68344052 entropy T*S EENTRO = 0.14989662 eigenvalues EBANDS = -5193.97815397 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46312889 eV energy without entropy = -846.61302551 energy(sigma->0) = -846.51309443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) :-0.1148233E-02 (-0.8821186E-05) number of electron 560.0000429 magnetization augmentation part 41.6688966 magnetization Broyden mixing: rms(total) = 0.19281E-02 rms(broyden)= 0.19256E-02 rms(prec ) = 0.24446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 5.8852 2.8048 2.5427 1.5963 1.5963 1.1230 1.1230 0.9678 0.9678 0.8299 0.8299 0.8304 0.2727 0.2727 0.4529 0.4529 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78093.92445379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84733196 PAW double counting = 82456.74211531 -82060.15213317 entropy T*S EENTRO = 0.14958799 eigenvalues EBANDS = -5192.69395342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46427712 eV energy without entropy = -846.61386512 energy(sigma->0) = -846.51413979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.6669271E-03 (-0.5108812E-05) number of electron 560.0000429 magnetization augmentation part 41.6689425 magnetization Broyden mixing: rms(total) = 0.13859E-02 rms(broyden)= 0.13841E-02 rms(prec ) = 0.17041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 6.4416 2.8028 2.5749 2.0075 1.2366 1.1172 1.1172 1.0983 1.0983 0.9584 0.9584 0.7529 0.7529 0.2727 0.2727 0.4524 0.4524 0.5057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78094.69495706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84630109 PAW double counting = 82455.05085454 -82058.46138831 entropy T*S EENTRO = 0.14953893 eigenvalues EBANDS = -5191.92252124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46494405 eV energy without entropy = -846.61448298 energy(sigma->0) = -846.51479036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2219834E-03 (-0.1554938E-05) number of electron 560.0000429 magnetization augmentation part 41.6689103 magnetization Broyden mixing: rms(total) = 0.64965E-03 rms(broyden)= 0.64380E-03 rms(prec ) = 0.83902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 6.9976 3.0932 2.5213 1.8023 1.8023 1.3493 1.0993 1.0993 0.9647 0.9647 0.9684 0.9684 0.7422 0.7422 0.2727 0.2727 0.4524 0.4524 0.5037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78094.96073825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84660119 PAW double counting = 82453.50573014 -82056.91621492 entropy T*S EENTRO = 0.14961517 eigenvalues EBANDS = -5191.65738737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46516604 eV energy without entropy = -846.61478121 energy(sigma->0) = -846.51503776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1737772E-03 (-0.9412728E-06) number of electron 560.0000429 magnetization augmentation part 41.6689275 magnetization Broyden mixing: rms(total) = 0.56102E-03 rms(broyden)= 0.55952E-03 rms(prec ) = 0.68237E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 7.5810 3.4014 2.5792 2.1370 2.1370 1.0420 1.0420 1.0904 1.0904 1.0085 1.0085 0.9019 0.9019 0.7593 0.7593 0.2727 0.2727 0.4525 0.4525 0.5042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78095.08051987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84589834 PAW double counting = 82452.70349501 -82056.11392373 entropy T*S EENTRO = 0.14956980 eigenvalues EBANDS = -5191.53708736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46533981 eV energy without entropy = -846.61490961 energy(sigma->0) = -846.51519641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.7783375E-04 (-0.4585310E-06) number of electron 560.0000429 magnetization augmentation part 41.6689226 magnetization Broyden mixing: rms(total) = 0.28422E-03 rms(broyden)= 0.28265E-03 rms(prec ) = 0.35464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4844 7.6537 3.6346 2.5395 2.5395 1.8473 1.2343 1.2343 1.1113 1.1113 0.9579 0.9579 1.0667 1.0667 0.7588 0.7588 0.7459 0.2727 0.2727 0.4525 0.4525 0.5036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78095.15252535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84611265 PAW double counting = 82452.20703423 -82055.61727776 entropy T*S EENTRO = 0.14948127 eigenvalues EBANDS = -5191.46547069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46541765 eV energy without entropy = -846.61489892 energy(sigma->0) = -846.51524474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2993862E-04 (-0.5056547E-06) number of electron 560.0000429 magnetization augmentation part 41.6689419 magnetization Broyden mixing: rms(total) = 0.25875E-03 rms(broyden)= 0.25836E-03 rms(prec ) = 0.29015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 7.8682 4.1327 2.7340 2.6011 1.9301 1.5599 1.0968 1.0968 1.0992 1.0992 0.9649 0.9649 0.9680 0.8838 0.8838 0.7557 0.7557 0.2727 0.2727 0.4525 0.4525 0.5037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78095.15220790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84619546 PAW double counting = 82451.40751713 -82054.81751945 entropy T*S EENTRO = 0.14942308 eigenvalues EBANDS = -5191.46608389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46544758 eV energy without entropy = -846.61487066 energy(sigma->0) = -846.51525528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1360077E-04 (-0.1686849E-06) number of electron 560.0000429 magnetization augmentation part 41.6689317 magnetization Broyden mixing: rms(total) = 0.17815E-03 rms(broyden)= 0.17795E-03 rms(prec ) = 0.20172E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 7.9568 4.5182 2.8121 2.4841 2.4841 1.0756 1.0756 1.3171 1.1635 1.1243 1.1243 0.9694 0.9694 0.9450 0.9450 0.7643 0.7643 0.7667 0.2727 0.2727 0.4525 0.4525 0.5037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78095.14312500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84631344 PAW double counting = 82451.21942768 -82054.62938841 entropy T*S EENTRO = 0.14939696 eigenvalues EBANDS = -5191.47531385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46546119 eV energy without entropy = -846.61485815 energy(sigma->0) = -846.51526017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3132307E-05 (-0.7815560E-07) number of electron 560.0000429 magnetization augmentation part 41.6689317 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46084.85005700 -Hartree energ DENC = -78095.13790927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84637547 PAW double counting = 82451.53685331 -82054.94682571 entropy T*S EENTRO = 0.14938159 eigenvalues EBANDS = -5191.48056770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46546432 eV energy without entropy = -846.61484591 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 57511.49575 57546.42510-68973.25939 6.09372 296.74432 -172.95095 Hartree 67629.62098 67301.16371-56835.60255 27.61167 289.37294 -60.79274 E(xc) -2611.16614 -2609.27102 -2610.83282 0.82595 -0.14186 -0.40662 Local ************************117918.81321 -9.51011 -589.11678 191.78696 n-local -802.83789 -794.59574 -778.61485 -9.12402 -0.69297 -3.47813 augment 337.15857 330.99060 328.69780 -0.37929 0.35402 2.96476 Kinetic 10562.04627 10463.31461 10425.13980 -7.77997 4.27001 44.67846 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5148074 -25.1257757 -42.0616217 7.7379497 0.7896854 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-.954E+02 -.811E+02 0.515E+02 -.441E-12 0.426E-13 -.375E-11 0.955E+02 0.811E+02 -.515E+02 0.885E-03 -.138E-02 0.297E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.029387 0.053029 0.011233 3.58959 1.21708 7.20073 -0.059874 -0.048436 0.028686 2.95918 0.87389 14.27663 0.097151 0.030411 0.098469 0.92656 3.88259 3.51145 -0.025003 -0.001779 0.086423 0.85831 3.73111 10.84176 -0.141807 0.313070 -0.584832 3.37277 3.62283 5.36114 0.018860 0.009681 0.078348 3.32858 3.41992 12.59302 0.144728 0.052189 -0.223846 1.20356 6.15965 8.95365 -0.035992 -0.141689 0.104213 3.64701 6.09212 7.18926 0.034990 0.017313 0.115912 3.08693 5.81913 14.39805 0.065587 0.174141 -0.202389 1.05408 8.74028 3.43899 0.015851 0.001731 0.096223 0.80825 8.54511 10.86511 0.314199 -0.100622 -0.002314 3.45220 8.50379 5.35799 -0.002024 -0.044247 0.098722 3.31563 8.20175 12.62344 0.096154 -0.150693 -0.116012 6.03615 1.69686 9.06506 0.063019 -0.079496 -0.219301 8.42030 0.97298 7.22532 0.069966 0.001895 0.001666 7.91007 1.19970 14.45894 -0.151424 0.046109 0.062965 5.76205 3.60490 3.48479 0.010426 0.020653 0.083652 5.79472 4.14746 10.80471 -0.228392 0.874346 -0.266649 8.20043 3.39586 5.38124 0.032900 -0.003232 0.099595 8.11300 3.44755 12.56061 0.063296 0.052417 0.037178 6.10805 6.62384 9.02796 -0.061027 -0.078947 0.122614 8.48264 5.90085 7.15209 -0.013076 0.033017 0.092297 7.91236 6.40400 15.30681 0.194220 0.167845 0.029745 5.83325 8.48218 3.46283 -0.001469 0.014170 0.090659 5.69748 9.02149 10.85720 0.365279 -0.677413 0.557854 8.29882 8.29484 5.30974 0.010493 -0.015975 0.130229 8.13885 8.34385 12.77392 -0.022701 -0.109048 0.115333 9.39165 3.78079 15.24411 -0.016780 0.157082 -0.059986 5.27496 2.17101 15.29485 0.055197 -0.216569 -0.199249 5.92217 4.82958 16.88271 0.126377 -0.166587 0.047323 0.64439 0.17696 2.42622 -0.011092 -0.009072 -0.033871 0.74100 0.30869 10.27768 -0.114726 -0.007867 -0.053681 2.88448 2.37469 6.29324 -0.005785 0.041748 -0.022847 2.97349 1.85140 12.96017 -0.077454 -0.166168 -0.010019 1.45151 2.64674 2.52576 0.005948 0.006890 -0.042920 1.46876 2.72366 9.72716 -0.029986 -0.088324 -0.030124 4.02164 4.79926 6.28100 0.008404 -0.111905 -0.062655 3.45598 4.30985 13.95144 -0.060953 -0.045322 -0.013510 4.47974 3.03892 4.31776 0.057189 -0.021785 -0.053255 4.31661 3.68215 11.26569 -0.555141 -0.653672 1.387018 2.11706 4.27240 4.55941 -0.073470 0.018614 -0.056909 1.87805 3.96135 12.05086 -0.029457 0.000129 0.006108 2.55190 0.71329 8.35220 0.034622 -0.001077 -0.024194 1.47099 0.72094 14.92465 -0.030330 0.027879 0.022189 0.08341 1.43866 7.87971 -0.020670 0.023092 -0.034744 8.73056 2.25976 15.41919 0.002988 -0.100265 0.012047 0.44175 5.09899 2.57529 0.004539 -0.002290 -0.020260 0.63773 5.16482 10.10864 -0.229910 0.110127 -0.327369 2.95125 7.26048 6.28911 -0.024866 0.085082 -0.071455 3.65203 6.71674 13.14675 -0.147950 -0.107086 0.011718 1.56248 7.45987 2.50371 0.002007 -0.013370 -0.035299 1.35048 7.61258 9.66019 -0.039697 0.094647 0.053856 4.05657 9.69745 6.29069 0.016566 -0.063325 -0.045161 3.63542 9.20475 13.85857 0.010345 0.137937 0.095113 4.59099 7.91576 4.35308 0.063303 0.008164 -0.046668 4.23281 8.50859 11.33557 0.383942 0.247506 -0.456768 2.22236 9.13945 4.50719 -0.070655 0.020847 -0.058943 1.77036 8.44334 12.18004 -0.197514 0.087776 -0.100420 2.64685 5.65476 8.40204 0.018967 0.022197 -0.054933 0.22681 6.28753 7.66557 0.006091 0.044151 -0.053328 9.01728 5.27068 15.89182 0.005531 0.141115 0.001293 5.38392 9.65427 2.45359 0.028380 -0.018916 -0.030238 5.55520 0.81078 10.34841 0.087666 -0.051376 0.252090 7.91224 1.92803 6.01403 -0.023897 0.064963 -0.030151 7.61505 1.95590 13.02875 -0.007769 -0.007093 0.017981 6.28554 2.33641 2.54176 -0.006862 -0.006286 -0.034793 6.36658 3.19261 9.61539 0.067895 -0.052901 0.192994 8.51294 4.36385 6.64820 -0.006138 -0.108653 -0.089987 8.93130 4.18922 13.73123 -0.024090 -0.045116 -0.015501 9.44878 3.23774 4.36018 0.093883 -0.016773 -0.078467 9.16950 3.21020 11.41731 1.154057 -0.305045 -1.794157 6.92645 3.97821 4.56292 -0.071885 0.021703 -0.052718 6.82757 4.26010 12.05856 -0.002457 0.016262 -0.015913 7.34095 0.97883 8.43504 -0.098970 0.030297 0.065713 6.49876 1.01060 15.29177 -0.141245 0.135754 0.003628 4.89956 1.84076 7.92183 0.038075 0.013948 0.051932 3.83605 1.44941 15.54095 -0.005634 0.046694 -0.095066 5.34721 4.79373 2.48188 0.013771 0.009156 -0.048890 5.67529 5.67096 10.26805 -0.176492 0.032739 -0.322470 7.99725 6.80777 5.89551 -0.018664 0.075295 -0.070450 8.03590 6.99905 13.74787 -0.050939 0.023423 0.126549 6.32564 7.19929 2.52386 0.009296 0.001153 -0.032061 6.26555 8.12359 9.63228 -0.010427 0.122857 -0.052811 8.61515 9.23336 6.60173 0.005503 -0.075396 -0.063739 8.60486 9.53678 13.91983 -0.007294 -0.014221 0.002235 9.54610 8.16156 4.28925 0.094722 -0.005435 -0.075227 9.07397 8.10290 11.39116 -0.876930 0.248600 1.924092 7.02883 8.89158 4.49465 -0.086615 0.052690 -0.078642 6.70376 8.84832 12.17111 -0.054500 0.040873 -0.048342 7.51065 6.08997 8.43386 0.004361 -0.015501 -0.032656 6.48482 5.65645 15.56708 0.029781 -0.002893 -0.044574 5.01577 6.66898 7.83504 -0.033623 0.015996 -0.084612 3.91565 5.99910 15.78069 -0.030696 0.093648 0.105054 5.38398 3.36893 16.36148 0.128489 0.083444 0.158058 5.28463 2.69444 13.72122 0.060129 -0.077082 0.140557 8.11143 7.62720 16.39427 -0.013391 0.000245 -0.112932 1.17413 3.56866 15.75144 0.027059 0.054623 -0.006675 1.54985 6.32498 14.60418 -0.141273 0.029692 -0.076305 7.16887 4.40054 17.90302 0.085742 0.029292 -0.098552 4.91504 5.65248 17.91499 0.055002 -0.058867 0.280914 0.95210 1.12076 2.52247 -0.001263 -0.004121 0.005264 1.89314 2.93082 1.70904 0.006424 -0.012091 0.018932 0.88183 5.99330 2.57623 -0.000975 -0.008125 0.010706 1.99364 7.70856 1.66965 0.000729 -0.009643 0.034413 5.71907 0.84666 2.54068 0.000744 -0.013358 -0.012472 6.66177 2.60193 1.68657 0.001310 -0.006325 0.023716 5.72170 5.71592 2.54705 0.005129 -0.006712 0.008052 6.71525 7.45201 1.67072 0.007414 -0.012596 0.030620 5.97538 2.24466 13.17778 -0.103326 0.069055 0.083652 0.79468 0.16439 14.49362 -0.063074 -0.041567 -0.024180 7.49803 8.37785 16.29424 0.087244 -0.037026 0.057822 1.43029 2.62330 15.77684 0.020294 -0.007820 0.006214 1.06364 6.01398 15.39033 -0.039912 0.000077 0.008154 7.88906 5.04896 17.98231 0.051599 -0.066561 -0.014931 5.22384 5.58234 18.83712 0.024264 -0.052500 -0.132919 3.60355 6.51373 16.54272 0.018864 -0.083219 -0.133676 ----------------------------------------------------------------------------------- total drift: 0.054133 -0.024107 0.078768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4654643180 eV energy without entropy= -846.6148459090 energy(sigma->0) = -846.51525818 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.503 2.119 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.475 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.996 0.510 2.138 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.117 13 0.619 0.974 0.508 2.102 14 0.628 1.004 0.532 2.164 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.474 2.042 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.519 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.929 0.454 1.999 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.082 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.427 1.911 29 0.623 0.957 0.475 2.056 30 0.623 0.964 0.485 2.071 31 0.616 0.936 0.460 2.012 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.977 0.006 4.219 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.001 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.238 3.002 0.006 4.246 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.237 2.964 0.006 4.206 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.989 0.006 4.235 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.990 0.006 4.231 57 1.232 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.951 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.996 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.948 0.006 4.195 77 1.231 3.006 0.005 4.241 78 1.243 2.971 0.007 4.221 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.959 0.004 4.192 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.973 0.006 4.219 93 1.230 3.008 0.005 4.243 94 1.240 2.986 0.010 4.236 95 1.228 3.000 0.004 4.232 96 1.247 2.973 0.010 4.230 97 1.245 2.949 0.011 4.204 98 1.246 2.957 0.011 4.214 99 1.243 2.964 0.010 4.218 100 1.245 2.947 0.011 4.204 101 1.248 2.944 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 0.146 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.153 0.006 0.000 0.159 116 0.154 0.006 0.000 0.160 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.13 239.28 16.10 363.52 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1020.999 User time (sec): 832.015 System time (sec): 188.984 Elapsed time (sec): 1021.582 Maximum memory used (kb): 944564. Average memory used (kb): N/A Minor page faults: 325938 Major page faults: 0 Voluntary context switches: 24736