iterations/neb0_image08_iter24_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 03:28:29 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 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 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 0.352 0.538- 39 1.63 43 1.64 35 1.66 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 0.318 0.598 0.615- 39 1.62 99 1.62 51 1.63 94 1.65 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 0.341 0.840 0.539- 51 1.61 57 1.61 55 1.63 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 0.813 0.122 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 0.656 0.653- 92 1.64 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 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.221 0.653- 95 1.61 78 1.63 96 1.66 76 1.69 31 0.608 0.496 0.719- 95 1.63 100 1.64 92 1.64 101 1.70 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 0.189 0.553- 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 0.356 0.443 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 0.231 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 0.376 0.689 0.562- 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 0.943 0.592- 3 1.62 14 1.63 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.867 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 0.929 0.543 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 0.782 0.200 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 0.098 0.652- 17 1.65 30 1.69 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.148 0.663- 30 1.63 3 1.65 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 0.827 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 0.886 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 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.665 0.577 0.663- 24 1.64 31 1.64 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.401 0.617 0.676- 117 1.00 10 1.65 95 0.557 0.344 0.699- 30 1.61 31 1.63 96 0.543 0.274 0.586- 110 0.99 30 1.66 97 0.831 0.781 0.699- 112 0.97 24 1.65 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.161 0.649 0.623- 114 0.97 10 1.62 100 0.732 0.452 0.763- 115 0.96 31 1.64 101 0.507 0.583 0.766- 116 0.99 31 1.70 102 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 0.614 0.231 0.562- 96 0.99 111 0.081 0.017 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.616 0.657- 99 0.97 115 0.809 0.513 0.768- 100 0.96 116 0.535 0.573 0.806- 101 0.99 117 0.369 0.676 0.708- 94 1.00 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 0.304029210 0.089072910 0.609217320 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.342303380 0.351589340 0.538045810 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.318182260 0.598093270 0.615253450 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340787050 0.840359640 0.538843930 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812517160 0.122059550 0.616791720 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832846880 0.353654710 0.536148460 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.811721810 0.655685580 0.652822190 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835822800 0.856180040 0.545165300 0.964551240 0.388366320 0.650666070 0.543690830 0.220902130 0.653213300 0.607778830 0.495818080 0.719483720 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305491060 0.189107900 0.552748390 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.355531400 0.442503820 0.596314770 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.193345820 0.406506680 0.514393370 0.261885800 0.073200270 0.356510000 0.150960400 0.073976480 0.637086700 0.008559350 0.147641230 0.336342060 0.896080380 0.231401480 0.657948130 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375947410 0.688812790 0.561710100 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372912140 0.943384680 0.591851510 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.182180910 0.866616830 0.519716810 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.929473080 0.543252140 0.677907210 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.782227800 0.200190260 0.555879570 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916583640 0.429728360 0.586184410 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.701055300 0.436949940 0.514556250 0.753356380 0.100451130 0.360046030 0.666925810 0.098483450 0.651638890 0.502812360 0.188906410 0.338139770 0.395100980 0.148197300 0.663069810 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.827143380 0.718055780 0.586710900 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885567830 0.978790570 0.593525780 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688513470 0.908250270 0.519312190 0.770772090 0.624976230 0.359995680 0.665170780 0.576795850 0.662818620 0.514737690 0.684396840 0.334435130 0.401439290 0.617355330 0.676209610 0.557281640 0.344356300 0.698543060 0.543263560 0.274390560 0.586140520 0.831044990 0.781118990 0.699164380 0.120930620 0.365329480 0.672354280 0.160611730 0.649101180 0.623312440 0.732176660 0.452033480 0.762640470 0.506511970 0.582900190 0.766164490 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 0.614048050 0.230909530 0.562097450 0.081292540 0.016886380 0.618613490 0.769416790 0.859205010 0.695221430 0.146897130 0.268106220 0.673394820 0.110298520 0.616261670 0.656571150 0.809289760 0.512712600 0.767586990 0.534661920 0.573404750 0.806458120 0.368994990 0.676342900 0.708260350 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 0.30402921 0.08907291 0.60921732 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34230338 0.35158934 0.53804581 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31818226 0.59809327 0.61525345 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34078705 0.84035964 0.53884393 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81251716 0.12205955 0.61679172 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83284688 0.35365471 0.53614846 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81172181 0.65568558 0.65282219 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83582280 0.85618004 0.54516530 0.96455124 0.38836632 0.65066607 0.54369083 0.22090213 0.65321330 0.60777883 0.49581808 0.71948372 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30549106 0.18910790 0.55274839 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35553140 0.44250382 0.59631477 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19334582 0.40650668 0.51439337 0.26188580 0.07320027 0.35651000 0.15096040 0.07397648 0.63708670 0.00855935 0.14764123 0.33634206 0.89608038 0.23140148 0.65794813 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37594741 0.68881279 0.56171010 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37291214 0.94338468 0.59185151 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18218091 0.86661683 0.51971681 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92947308 0.54325214 0.67790721 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78222780 0.20019026 0.55587957 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91658364 0.42972836 0.58618441 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70105530 0.43694994 0.51455625 0.75335638 0.10045113 0.36004603 0.66692581 0.09848345 0.65163889 0.50281236 0.18890641 0.33813977 0.39510098 0.14819730 0.66306981 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82714338 0.71805578 0.58671090 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88556783 0.97879057 0.59352578 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68851347 0.90825027 0.51931219 0.77077209 0.62497623 0.35999568 0.66517078 0.57679585 0.66281862 0.51473769 0.68439684 0.33443513 0.40143929 0.61735533 0.67620961 0.55728164 0.34435630 0.69854306 0.54326356 0.27439056 0.58614052 0.83104499 0.78111899 0.69916438 0.12093062 0.36532948 0.67235428 0.16061173 0.64910118 0.62331244 0.73217666 0.45203348 0.76264047 0.50651197 0.58290019 0.76616449 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 0.61404805 0.23090953 0.56209745 0.08129254 0.01688638 0.61861349 0.76941679 0.85920501 0.69522143 0.14689713 0.26810622 0.67339482 0.11029852 0.61626167 0.65657115 0.80928976 0.51271260 0.76758699 0.53466192 0.57340475 0.80645812 0.36899499 0.67634290 0.70826035 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96255791 0.86795494 14.27254842 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33551367 3.42599904 12.60516506 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.10046976 5.82801221 14.41396095 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.32073807 8.18873325 12.62386316 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91742721 1.18938731 14.44999904 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11552651 3.44612466 12.56071455 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.90967707 6.38921011 15.29410936 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14452483 8.34289229 12.77195820 9.39889594 3.78436570 15.24359647 5.29789743 2.15254104 15.30327216 5.92239141 4.83141003 16.85583436 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97680265 1.84272789 12.94961240 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.46441173 4.31189882 13.97027161 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.88402354 3.96113117 12.05104327 2.55189904 0.71328685 8.35220220 1.47100644 0.72085049 14.92546334 0.08340505 1.43866339 7.87971415 8.73169397 2.25485007 15.41419825 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.66335187 6.71201225 13.15956448 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63377522 9.19264221 13.86570778 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77522908 8.44459171 12.17575912 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.05708312 5.29362269 15.88179319 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.62227800 1.95071795 13.02296868 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93148429 4.18741065 13.73294078 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.83130718 4.25778004 12.05485917 7.34094564 0.97882796 8.43504318 6.49873851 0.95965425 15.26638739 4.89956454 1.84076451 7.92183033 3.84999038 1.44408191 15.53418733 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.05994978 6.99696530 13.74527522 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62925632 9.53764853 13.90493205 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70909558 8.85028127 12.16627981 7.51064989 6.08996838 8.43386359 6.48163693 5.62048334 15.52830253 5.01576877 6.66898182 7.83503921 3.91175290 6.01570789 15.84202236 5.43033063 3.35551798 16.36524328 5.29373397 2.67374942 13.73191254 8.09796832 7.61147340 16.37979936 1.17838666 3.55988736 15.75170092 1.56505209 6.32504961 14.60276438 7.13456367 4.40475888 17.86689689 4.93561472 5.67996598 17.94945650 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 5.98348069 2.25005635 13.16863919 0.79214052 0.16454629 14.49267889 7.49744342 8.37236856 16.28742519 1.43141264 2.61251280 15.77607836 1.07478407 6.00505092 15.38193880 7.88597839 4.99603564 17.98278237 5.20991684 5.58743937 18.89344277 3.59560526 6.59050165 16.59289684 -------------------------------------------------------------------------------------------------------- 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) : 0.4234713E+04 (-0.2385939E+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 = 46087.60037317 -Hartree energ DENC = -76198.84593933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75009754 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01324928 eigenvalues EBANDS = -1926.86485695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.71284011 eV energy without entropy = 4234.69959083 energy(sigma->0) = 4234.70842368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4660901E+04 (-0.4561179E+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 = 46087.60037317 -Hartree energ DENC = -76198.84593933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75009754 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01184292 eigenvalues EBANDS = -6587.76440778 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.18811708 eV energy without entropy = -426.19996000 energy(sigma->0) = -426.19206472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5163630E+03 (-0.5141174E+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 = 46087.60037317 -Hartree energ DENC = -76198.84593933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75009754 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08107919 eigenvalues EBANDS = -7104.19663863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.55111166 eV energy without entropy = -942.63219086 energy(sigma->0) = -942.57813806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1235990E+02 (-0.1231434E+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 = 46087.60037317 -Hartree energ DENC = -76198.84593933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75009754 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08599434 eigenvalues EBANDS = -7116.56145172 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.91100960 eV energy without entropy = -954.99700394 energy(sigma->0) = -954.93967438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4020554E+00 (-0.4015150E+00) number of electron 560.0000437 magnetization augmentation part 51.8769618 magnetization Broyden mixing: rms(total) = 0.81142E+01 rms(broyden)= 0.81086E+01 rms(prec ) = 0.84266E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -76198.84593933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.75009754 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08399085 eigenvalues EBANDS = -7116.96150368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.31306505 eV energy without entropy = -955.39705590 energy(sigma->0) = -955.34106200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080306E+03 (-0.4707352E+02) number of electron 560.0000365 magnetization augmentation part 42.2328671 magnetization Broyden mixing: rms(total) = 0.37578E+01 rms(broyden)= 0.37554E+01 rms(prec ) = 0.37911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -77521.95076266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.54866673 PAW double counting = 45845.66603262 -45449.00847767 entropy T*S EENTRO = 0.11844527 eigenvalues EBANDS = -5745.97393170 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.28248326 eV energy without entropy = -847.40092852 energy(sigma->0) = -847.32196501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4625514E+00 (-0.1483620E+01) number of electron 560.0000363 magnetization augmentation part 41.5486550 magnetization Broyden mixing: rms(total) = 0.14652E+01 rms(broyden)= 0.14649E+01 rms(prec ) = 0.14937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 1.2782 1.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -77738.74518672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.62302266 PAW double counting = 65384.16314469 -64987.17297233 entropy T*S EENTRO = 0.01691646 eigenvalues EBANDS = -5540.02240080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81993189 eV energy without entropy = -846.83684835 energy(sigma->0) = -846.82557071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3630294E+00 (-0.9987470E-01) number of electron 560.0000365 magnetization augmentation part 41.7589814 magnetization Broyden mixing: rms(total) = 0.59487E+00 rms(broyden)= 0.59485E+00 rms(prec ) = 0.61346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 1.0881 1.0881 2.4956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -77844.82473938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.60451685 PAW double counting = 75459.40126929 -75062.43222732 entropy T*S EENTRO = 0.02550699 eigenvalues EBANDS = -5437.54877308 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45690249 eV energy without entropy = -846.48240949 energy(sigma->0) = -846.46540482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.8314114E-01 (-0.5106420E-01) number of electron 560.0000363 magnetization augmentation part 41.6917316 magnetization Broyden mixing: rms(total) = 0.15200E+00 rms(broyden)= 0.15144E+00 rms(prec ) = 0.17100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 2.4935 1.1031 1.1031 0.6188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -77982.91364791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.45721471 PAW double counting = 83231.75454041 -82835.34593147 entropy T*S EENTRO = 0.07749975 eigenvalues EBANDS = -5304.72098101 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37376135 eV energy without entropy = -846.45126110 energy(sigma->0) = -846.39959460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1102967E-01 (-0.7501581E-02) number of electron 560.0000367 magnetization augmentation part 41.6734223 magnetization Broyden mixing: rms(total) = 0.14711E+00 rms(broyden)= 0.14589E+00 rms(prec ) = 0.17377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 2.5106 1.3698 1.0201 1.0201 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -77990.01995586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.70490932 PAW double counting = 82993.27554050 -82596.85683617 entropy T*S EENTRO = 0.09047971 eigenvalues EBANDS = -5297.87441333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36273168 eV energy without entropy = -846.45321139 energy(sigma->0) = -846.39289158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.6594333E-02 (-0.2971775E-02) number of electron 560.0000364 magnetization augmentation part 41.6619679 magnetization Broyden mixing: rms(total) = 0.14619E+00 rms(broyden)= 0.14508E+00 rms(prec ) = 0.16963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 2.5259 1.4204 1.0119 1.0119 0.3702 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78007.98973387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99517434 PAW double counting = 82760.38592902 -82363.93611462 entropy T*S EENTRO = 0.10982780 eigenvalues EBANDS = -5280.23876416 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35613734 eV energy without entropy = -846.46596514 energy(sigma->0) = -846.39274661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.2835292E-01 (-0.5431126E-02) number of electron 560.0000363 magnetization augmentation part 41.6584468 magnetization Broyden mixing: rms(total) = 0.72751E-01 rms(broyden)= 0.72332E-01 rms(prec ) = 0.84356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0285 2.5479 1.4624 0.9779 0.8974 0.7179 0.2979 0.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78016.53831680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08849377 PAW double counting = 82679.96318379 -82283.49110405 entropy T*S EENTRO = 0.11731077 eigenvalues EBANDS = -5271.78489605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32778442 eV energy without entropy = -846.44509519 energy(sigma->0) = -846.36688801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5242049E-02 (-0.2533450E-02) number of electron 560.0000365 magnetization augmentation part 41.6592981 magnetization Broyden mixing: rms(total) = 0.47472E-01 rms(broyden)= 0.47287E-01 rms(prec ) = 0.58862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 2.5821 1.7846 1.0452 1.0452 1.0024 0.3920 0.3279 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78026.18750578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16770506 PAW double counting = 82582.40839062 -82185.89801677 entropy T*S EENTRO = 0.12315345 eigenvalues EBANDS = -5262.25381311 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32254237 eV energy without entropy = -846.44569582 energy(sigma->0) = -846.36359352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.8226973E-02 (-0.2002732E-02) number of electron 560.0000364 magnetization augmentation part 41.6616799 magnetization Broyden mixing: rms(total) = 0.25651E-01 rms(broyden)= 0.25528E-01 rms(prec ) = 0.36816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0820 2.5598 2.1856 1.0171 1.0171 0.9918 0.9918 0.3569 0.3087 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78043.53577340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28386552 PAW double counting = 82371.73887709 -81975.16416968 entropy T*S EENTRO = 0.13305672 eigenvalues EBANDS = -5245.08771580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31431540 eV energy without entropy = -846.44737212 energy(sigma->0) = -846.35866764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.2552165E-02 (-0.7822882E-03) number of electron 560.0000364 magnetization augmentation part 41.6606104 magnetization Broyden mixing: rms(total) = 0.20590E-01 rms(broyden)= 0.20560E-01 rms(prec ) = 0.29132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 2.5344 2.3646 1.1162 1.1162 1.0496 1.0496 0.7110 0.3295 0.3295 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78056.46968201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35214900 PAW double counting = 82248.85923188 -81852.25396102 entropy T*S EENTRO = 0.13788100 eigenvalues EBANDS = -5232.25492625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31176323 eV energy without entropy = -846.44964423 energy(sigma->0) = -846.35772357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) : 0.3081768E-03 (-0.3996153E-03) number of electron 560.0000364 magnetization augmentation part 41.6608193 magnetization Broyden mixing: rms(total) = 0.16761E-01 rms(broyden)= 0.16731E-01 rms(prec ) = 0.25126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1086 2.5763 2.5763 1.2650 1.2650 1.0742 1.0742 0.6985 0.6985 0.3244 0.3244 0.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78065.22317291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39464252 PAW double counting = 82216.80006507 -81820.18171641 entropy T*S EENTRO = 0.13852285 eigenvalues EBANDS = -5223.55734032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31145506 eV energy without entropy = -846.44997790 energy(sigma->0) = -846.35762934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.7064209E-03 (-0.2740656E-03) number of electron 560.0000364 magnetization augmentation part 41.6601417 magnetization Broyden mixing: rms(total) = 0.11435E-01 rms(broyden)= 0.11346E-01 rms(prec ) = 0.17385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 2.7204 2.5285 1.3506 1.3506 1.1015 1.1015 0.8393 0.8393 0.5094 0.3238 0.3238 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78075.44257965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43820124 PAW double counting = 82200.88075096 -81804.25045234 entropy T*S EENTRO = 0.14056391 eigenvalues EBANDS = -5213.39618976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31216148 eV energy without entropy = -846.45272539 energy(sigma->0) = -846.35901612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1930102E-02 (-0.1284229E-03) number of electron 560.0000364 magnetization augmentation part 41.6598551 magnetization Broyden mixing: rms(total) = 0.72471E-02 rms(broyden)= 0.72219E-02 rms(prec ) = 0.11858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 3.3019 2.5412 1.9543 1.1306 1.1306 1.1660 0.8702 0.8702 0.8681 0.5181 0.3237 0.3237 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78083.61806079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46799575 PAW double counting = 82218.41895461 -81821.78292238 entropy T*S EENTRO = 0.14209208 eigenvalues EBANDS = -5205.25969500 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31409158 eV energy without entropy = -846.45618366 energy(sigma->0) = -846.36145561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3967263E-02 (-0.1268878E-03) number of electron 560.0000364 magnetization augmentation part 41.6599057 magnetization Broyden mixing: rms(total) = 0.63322E-02 rms(broyden)= 0.62961E-02 rms(prec ) = 0.87577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 3.8445 2.5734 2.0140 1.2170 1.2170 1.1930 0.8359 0.8359 0.8012 0.8012 0.5219 0.3240 0.3240 0.3180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78093.07529928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49400534 PAW double counting = 82234.49517199 -81837.85430316 entropy T*S EENTRO = 0.14337479 eigenvalues EBANDS = -5195.83855268 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31805884 eV energy without entropy = -846.46143363 energy(sigma->0) = -846.36585044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2114001E-02 (-0.7228083E-04) number of electron 560.0000364 magnetization augmentation part 41.6596201 magnetization Broyden mixing: rms(total) = 0.56245E-02 rms(broyden)= 0.56099E-02 rms(prec ) = 0.70045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 4.1361 2.5688 2.2595 1.2665 1.2665 1.1214 0.9330 0.8522 0.8522 0.7093 0.3240 0.3240 0.3179 0.5292 0.5109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78096.94379528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50143268 PAW double counting = 82238.84192932 -81842.20171674 entropy T*S EENTRO = 0.14356396 eigenvalues EBANDS = -5191.97913094 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32017284 eV energy without entropy = -846.46373681 energy(sigma->0) = -846.36802750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1480942E-02 (-0.1897938E-04) number of electron 560.0000364 magnetization augmentation part 41.6595714 magnetization Broyden mixing: rms(total) = 0.36271E-02 rms(broyden)= 0.36210E-02 rms(prec ) = 0.46027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 4.8265 2.6127 2.1818 1.6200 1.1686 1.1686 0.9529 0.9529 0.8743 0.8743 0.7238 0.6396 0.3240 0.3240 0.3179 0.5211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78099.19993516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50390239 PAW double counting = 82252.23270134 -81855.59429628 entropy T*S EENTRO = 0.14361986 eigenvalues EBANDS = -5189.72519010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32165379 eV energy without entropy = -846.46527365 energy(sigma->0) = -846.36952707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.1307559E-02 (-0.1040829E-04) number of electron 560.0000364 magnetization augmentation part 41.6592773 magnetization Broyden mixing: rms(total) = 0.17898E-02 rms(broyden)= 0.17758E-02 rms(prec ) = 0.24843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 5.9073 2.8973 2.4904 1.5395 1.5395 1.1417 1.0992 1.0992 0.9043 0.9043 0.6745 0.6745 0.6453 0.3240 0.3240 0.3179 0.5176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78101.23354426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50771285 PAW double counting = 82256.82772116 -81860.19063577 entropy T*S EENTRO = 0.14361536 eigenvalues EBANDS = -5187.69537484 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32296135 eV energy without entropy = -846.46657671 energy(sigma->0) = -846.37083313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) :-0.9073268E-03 (-0.5400187E-05) number of electron 560.0000364 magnetization augmentation part 41.6591442 magnetization Broyden mixing: rms(total) = 0.13719E-02 rms(broyden)= 0.13661E-02 rms(prec ) = 0.16522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 6.3607 2.6988 2.3989 1.8751 1.8751 1.0467 1.0467 1.0655 1.0655 0.8704 0.8704 0.6524 0.6524 0.6606 0.3239 0.3239 0.3179 0.5175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78102.35918983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50699378 PAW double counting = 82264.54468683 -81867.90967809 entropy T*S EENTRO = 0.14338491 eigenvalues EBANDS = -5186.56761043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32386867 eV energy without entropy = -846.46725359 energy(sigma->0) = -846.37166364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2134805E-03 (-0.2706113E-05) number of electron 560.0000364 magnetization augmentation part 41.6592295 magnetization Broyden mixing: rms(total) = 0.94024E-03 rms(broyden)= 0.93862E-03 rms(prec ) = 0.11782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 6.7508 2.7995 2.5258 1.9869 1.9869 1.2177 1.2177 1.0794 1.0794 0.9108 0.9108 0.3240 0.3240 0.3179 0.6504 0.6504 0.6282 0.6282 0.5183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78102.74641511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50758863 PAW double counting = 82261.29703481 -81864.66119463 entropy T*S EENTRO = 0.14350451 eigenvalues EBANDS = -5186.18214453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32408215 eV energy without entropy = -846.46758667 energy(sigma->0) = -846.37191699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.2012984E-03 (-0.1137666E-05) number of electron 560.0000364 magnetization augmentation part 41.6593014 magnetization Broyden mixing: rms(total) = 0.59537E-03 rms(broyden)= 0.59481E-03 rms(prec ) = 0.75639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 7.4442 3.1499 2.4897 2.4897 1.7856 1.4598 1.0190 1.0190 1.0731 1.0731 0.9990 0.9990 0.6632 0.6632 0.7140 0.3240 0.3240 0.3179 0.6264 0.5178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78102.86964221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50709464 PAW double counting = 82260.87682948 -81864.24119881 entropy T*S EENTRO = 0.14343301 eigenvalues EBANDS = -5186.05834372 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32428345 eV energy without entropy = -846.46771646 energy(sigma->0) = -846.37209445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1244066E-03 (-0.9723075E-06) number of electron 560.0000364 magnetization augmentation part 41.6592134 magnetization Broyden mixing: rms(total) = 0.49691E-03 rms(broyden)= 0.49224E-03 rms(prec ) = 0.61226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 7.6897 3.5732 2.4961 2.4961 1.7040 1.7040 1.2074 1.2074 1.0667 1.0667 0.9134 0.9134 0.8292 0.3240 0.3240 0.3179 0.6800 0.6800 0.6313 0.6313 0.5161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78102.97277076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50792331 PAW double counting = 82260.18374702 -81863.54840606 entropy T*S EENTRO = 0.14335271 eigenvalues EBANDS = -5185.95579824 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32440786 eV energy without entropy = -846.46776057 energy(sigma->0) = -846.37219209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2863506E-04 (-0.5634047E-06) number of electron 560.0000364 magnetization augmentation part 41.6591771 magnetization Broyden mixing: rms(total) = 0.30038E-03 rms(broyden)= 0.29969E-03 rms(prec ) = 0.33997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 7.7651 3.8697 2.5195 2.2844 2.2844 1.3283 1.1888 1.1888 1.0727 1.0727 0.8432 0.8432 0.9071 0.8302 0.8302 0.3240 0.3240 0.3179 0.6552 0.6552 0.6216 0.5169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78102.96155576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50795658 PAW double counting = 82260.37570158 -81863.74039479 entropy T*S EENTRO = 0.14327152 eigenvalues EBANDS = -5185.96695978 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32443649 eV energy without entropy = -846.46770801 energy(sigma->0) = -846.37219367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1204429E-04 (-0.2501404E-06) number of electron 560.0000364 magnetization augmentation part 41.6591805 magnetization Broyden mixing: rms(total) = 0.24602E-03 rms(broyden)= 0.24572E-03 rms(prec ) = 0.27146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 7.8357 4.1238 2.5102 2.4564 2.4564 1.6031 1.0730 1.0730 1.1564 1.1564 1.0543 1.0543 0.9108 0.9108 0.8281 0.3240 0.3240 0.3179 0.6716 0.6716 0.6343 0.6343 0.5164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78102.95273946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50775426 PAW double counting = 82260.32107293 -81863.68568790 entropy T*S EENTRO = 0.14325554 eigenvalues EBANDS = -5185.97564808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32444854 eV energy without entropy = -846.46770408 energy(sigma->0) = -846.37220039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.7646326E-05 (-0.8261485E-07) number of electron 560.0000364 magnetization augmentation part 41.6591805 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46087.60037317 -Hartree energ DENC = -78102.93878612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50759048 PAW double counting = 82259.89452686 -81863.25907314 entropy T*S EENTRO = 0.14324463 eigenvalues EBANDS = -5185.98950304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32445618 eV energy without entropy = -846.46770081 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 57520.02482 57591.77483-69024.38800 1.52112 303.97067 -174.96216 Hartree 67645.22066 67342.91875-56885.17869 22.73831 299.38664 -68.62225 E(xc) -2610.75300 -2608.84060 -2610.42314 0.82469 -0.08540 -0.40382 Local ************************118018.31444 0.34081 -607.47106 202.48419 n-local -803.28711 -794.73423 -778.76767 -9.25736 -1.26273 -3.08477 augment 337.16417 330.97238 328.77033 -0.36988 0.38349 2.88812 Kinetic 10560.40546 10461.03823 10423.24906 -7.73066 3.83268 43.39400 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.6100464 -26.6621516 -44.8264708 8.0670283 -1.2457055 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-.896E+02 -.843E+02 0.404E+02 0.163E-12 0.682E-12 -.179E-11 0.896E+02 0.843E+02 -.403E+02 0.416E-03 -.336E-02 -.363E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.029319 0.058188 0.016929 3.58959 1.21708 7.20073 -0.067120 -0.049238 0.030406 2.96256 0.86795 14.27255 0.106964 0.089574 0.137161 0.92656 3.88259 3.51145 -0.028073 -0.000257 0.091575 0.85831 3.73111 10.84176 -0.003079 0.308896 -0.505684 3.37277 3.62283 5.36114 0.018026 0.006788 0.074544 3.33551 3.42600 12.60517 0.019614 -0.156791 -0.309217 1.20356 6.15965 8.95365 -0.038784 -0.130343 0.093571 3.64701 6.09212 7.18926 0.026066 0.013097 0.110207 3.10047 5.82801 14.41396 0.274970 0.060292 0.503576 1.05408 8.74028 3.43899 0.012568 0.004283 0.100168 0.80825 8.54511 10.86511 0.328964 -0.096266 -0.032687 3.45220 8.50379 5.35799 -0.001170 -0.042159 0.093782 3.32074 8.18873 12.62386 -0.039208 0.180289 -0.075378 6.03615 1.69686 9.06506 0.063147 -0.083331 -0.229305 8.42030 0.97298 7.22532 0.080107 0.002846 -0.001702 7.91743 1.18939 14.45000 -0.134944 0.060677 0.084156 5.76205 3.60490 3.48479 0.010442 0.023408 0.088619 5.79472 4.14746 10.80471 -0.223652 0.853258 -0.309674 8.20043 3.39586 5.38124 0.034586 -0.003355 0.100267 8.11553 3.44612 12.56071 0.022469 0.003494 0.032397 6.10805 6.62384 9.02796 -0.048899 -0.070837 0.099190 8.48264 5.90085 7.15209 -0.004201 0.030224 0.084126 7.90968 6.38921 15.29411 0.357055 0.263237 0.002581 5.83325 8.48218 3.46283 -0.001019 0.017848 0.094298 5.69748 9.02149 10.85720 0.397395 -0.653616 0.526158 8.29882 8.29484 5.30974 0.011981 -0.013684 0.130230 8.14452 8.34289 12.77196 -0.010801 -0.105393 0.076457 9.39890 3.78437 15.24360 -0.032576 0.041084 -0.047418 5.29790 2.15254 15.30327 -0.074936 -0.335781 -0.341236 5.92239 4.83141 16.85583 -0.882103 0.507369 0.735505 0.64439 0.17696 2.42622 -0.009968 -0.008790 -0.035951 0.74100 0.30869 10.27768 -0.122516 -0.011852 -0.052102 2.88448 2.37469 6.29324 -0.004288 0.041913 -0.022563 2.97680 1.84273 12.94961 -0.003794 0.033867 0.105679 1.45151 2.64674 2.52576 0.007171 0.005339 -0.045920 1.46876 2.72366 9.72716 -0.040337 -0.082831 -0.025055 4.02164 4.79926 6.28100 0.010122 -0.108740 -0.059712 3.46441 4.31190 13.97027 -0.021442 0.000213 -0.015384 4.47974 3.03892 4.31776 0.057393 -0.022093 -0.053077 4.31661 3.68215 11.26569 -0.540032 -0.632324 1.515896 2.11706 4.27240 4.55941 -0.072271 0.018679 -0.056562 1.88402 3.96113 12.05104 -0.043524 0.012950 0.033782 2.55190 0.71329 8.35220 0.039460 -0.002193 -0.027347 1.47101 0.72085 14.92546 0.050991 0.011362 -0.041528 0.08341 1.43866 7.87971 -0.024903 0.021622 -0.035749 8.73169 2.25485 15.41420 -0.043607 0.005911 0.018191 0.44175 5.09899 2.57529 0.005637 -0.001615 -0.022670 0.63773 5.16482 10.10864 -0.230205 0.101171 -0.308897 2.95125 7.26048 6.28911 -0.023082 0.083178 -0.068416 3.66335 6.71201 13.15956 -0.006945 -0.098990 -0.085419 1.56248 7.45987 2.50371 0.003228 -0.015208 -0.037940 1.35048 7.61258 9.66019 -0.040122 0.083139 0.045287 4.05657 9.69745 6.29069 0.017828 -0.064338 -0.044494 3.63378 9.19264 13.86571 -0.017879 0.092684 -0.000305 4.59099 7.91576 4.35308 0.062715 0.007074 -0.045458 4.23281 8.50859 11.33557 0.400160 0.189249 -0.417485 2.22236 9.13945 4.50719 -0.069465 0.020105 -0.058467 1.77523 8.44459 12.17576 -0.092046 -0.003613 -0.025245 2.64685 5.65476 8.40204 0.023263 0.022026 -0.052493 0.22681 6.28753 7.66557 0.005289 0.041735 -0.049869 9.05708 5.29362 15.88179 -0.323913 -0.090683 -0.005420 5.38392 9.65427 2.45359 0.029116 -0.018694 -0.032015 5.55520 0.81078 10.34841 0.081122 -0.061010 0.257376 7.91224 1.92803 6.01403 -0.024847 0.064261 -0.029318 7.62228 1.95072 13.02297 -0.030563 0.038115 0.016793 6.28554 2.33641 2.54176 -0.005838 -0.007929 -0.037768 6.36658 3.19261 9.61539 0.062686 -0.049145 0.192583 8.51294 4.36385 6.64820 -0.007591 -0.107365 -0.088632 8.93148 4.18741 13.73294 -0.055364 -0.006193 -0.010791 9.44878 3.23774 4.36018 0.095602 -0.017108 -0.080139 9.16950 3.21020 11.41731 1.231624 -0.288801 -1.824043 6.92645 3.97821 4.56292 -0.073284 0.021545 -0.054630 6.83131 4.25778 12.05486 -0.021849 0.024535 0.047651 7.34095 0.97883 8.43504 -0.104725 0.031131 0.071394 6.49874 0.95965 15.26639 -0.025962 0.361890 0.118848 4.89956 1.84076 7.92183 0.041807 0.014569 0.054979 3.84999 1.44408 15.53419 -0.078802 0.040860 -0.030197 5.34721 4.79373 2.48188 0.014544 0.009600 -0.051406 5.67529 5.67096 10.26805 -0.178943 0.033860 -0.306373 7.99725 6.80777 5.89551 -0.019694 0.073664 -0.067998 8.05995 6.99697 13.74528 -0.185134 0.022320 0.041029 6.32564 7.19929 2.52386 0.010107 -0.000816 -0.034684 6.26555 8.12359 9.63228 -0.017365 0.115132 -0.055467 8.61515 9.23336 6.60173 0.004068 -0.076948 -0.064347 8.62926 9.53765 13.90493 -0.064860 -0.042142 0.025516 9.54610 8.16156 4.28925 0.096361 -0.006302 -0.075979 9.07397 8.10290 11.39116 -0.790430 0.228415 1.830953 7.02883 8.89158 4.49465 -0.087714 0.051847 -0.079809 6.70910 8.85028 12.16628 -0.017457 0.001706 0.054230 7.51065 6.08997 8.43386 -0.005525 -0.014536 -0.022758 6.48164 5.62048 15.52830 0.322163 0.290249 -0.242249 5.01577 6.66898 7.83504 -0.029511 0.015560 -0.076783 3.91175 6.01571 15.84202 -0.541514 0.487854 0.098122 5.43033 3.35552 16.36524 -0.227139 -0.340229 -0.081385 5.29373 2.67375 13.73191 0.029706 0.099302 0.020834 8.09797 7.61147 16.37980 -0.071997 0.027837 -0.008489 1.17839 3.55989 15.75170 0.043177 0.018641 0.008642 1.56505 6.32505 14.60276 -0.176156 0.063486 -0.080304 7.13456 4.40476 17.86690 0.693688 -0.438243 0.408371 4.93561 5.67997 17.94946 0.426186 -0.373860 0.168468 0.95210 1.12076 2.52247 -0.001175 -0.006024 0.006249 1.89314 2.93082 1.70904 0.006657 -0.012026 0.021221 0.88183 5.99330 2.57623 -0.001151 -0.009917 0.011753 1.99364 7.70856 1.66965 0.000957 -0.009315 0.036314 5.71907 0.84666 2.54068 0.000718 -0.015551 -0.011572 6.66177 2.60193 1.68657 0.001257 -0.006277 0.026180 5.72170 5.71592 2.54705 0.005167 -0.008505 0.009001 6.71525 7.45201 1.67072 0.007436 -0.012204 0.032651 5.98348 2.25006 13.16864 -0.092129 0.010946 0.135257 0.79214 0.16455 14.49268 0.009007 0.007306 0.004604 7.49744 8.37237 16.28743 0.048307 -0.039786 0.033483 1.43141 2.61251 15.77608 -0.005742 0.020862 -0.007249 1.07478 6.00505 15.38194 -0.096148 0.031351 0.035709 7.88598 4.99604 17.98278 0.307146 0.230610 0.019084 5.20992 5.58744 18.89344 0.030976 -0.118348 -0.796559 3.59561 6.59050 16.59290 0.341627 -0.782925 -1.015262 ----------------------------------------------------------------------------------- total drift: 0.025110 0.000949 0.066174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3244561838 eV energy without entropy= -846.4677008114 energy(sigma->0) = -846.37220439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.980 0.497 2.107 4 0.627 0.982 0.504 2.113 5 0.622 0.992 0.527 2.141 6 0.619 0.975 0.509 2.103 7 0.605 0.921 0.466 1.993 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.985 0.499 2.114 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.974 0.508 2.102 14 0.628 1.001 0.529 2.157 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.948 0.471 2.039 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.616 0.927 0.452 1.995 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.598 0.888 0.429 1.915 29 0.623 0.952 0.469 2.044 30 0.622 0.960 0.482 2.064 31 0.615 0.939 0.468 2.022 32 1.238 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 2.969 0.006 4.212 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 2.998 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.235 2.972 0.005 4.213 42 1.234 2.991 0.005 4.230 43 1.237 3.000 0.006 4.243 44 1.235 2.992 0.006 4.232 45 1.239 2.968 0.010 4.217 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.238 2.973 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 2.992 0.006 4.238 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 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.945 0.006 4.193 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 2.997 0.007 4.245 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.237 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.242 2.942 0.007 4.190 77 1.231 3.006 0.005 4.241 78 1.242 2.971 0.007 4.220 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 2.961 0.004 4.193 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 1.234 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.958 0.006 4.202 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.972 0.007 4.219 93 1.230 3.008 0.005 4.243 94 1.240 2.959 0.009 4.207 95 1.228 3.004 0.004 4.236 96 1.245 2.977 0.010 4.232 97 1.244 2.951 0.011 4.206 98 1.246 2.956 0.011 4.213 99 1.243 2.969 0.011 4.223 100 1.244 2.969 0.011 4.224 101 1.248 2.923 0.010 4.181 102 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 0.147 0.006 0.000 0.153 112 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 0.155 0.006 0.000 0.162 116 0.150 0.005 0.000 0.156 117 0.143 0.005 0.000 0.149 -------------------------------------------------- tot 108.11 239.20 16.07 363.38 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): 1098.343 User time (sec): 889.271 System time (sec): 209.072 Elapsed time (sec): 1099.090 Maximum memory used (kb): 941924. Average memory used (kb): N/A Minor page faults: 340279 Major page faults: 0 Voluntary context switches: 25291