./iterations/neb0_image08_iter43_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 10:00:27 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 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 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- 57 1.61 51 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 0.495 0.721- 95 1.64 92 1.65 100 1.66 101 1.66 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.305 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 0.595- 10 1.62 7 1.63 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.407 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 0.666 0.581 0.665- 24 1.63 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.673- 117 0.98 10 1.62 95 0.552 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 1.66 101 0.504 0.580 0.765- 116 0.98 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 0.770 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 0.98 117 0.370 0.669 0.706- 94 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.303701080 0.089675890 0.609397640 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341621940 0.350959800 0.537502650 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.316766070 0.597177060 0.614567920 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340276190 0.841732250 0.538802690 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811715820 0.123128030 0.617183910 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832598710 0.353818030 0.536142490 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.811939740 0.657251980 0.653388980 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835217170 0.856278880 0.545255110 0.963808670 0.388015960 0.650686200 0.541312420 0.222866850 0.652862140 0.608133240 0.495391620 0.720589420 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.305131680 0.190009730 0.553197610 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354638330 0.442241730 0.595487400 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192726630 0.406532300 0.514392610 0.261885800 0.073200270 0.356510000 0.150934440 0.073995330 0.637057590 0.008559350 0.147641230 0.336342060 0.895971590 0.231894190 0.658166150 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374755340 0.689319500 0.561137150 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373080700 0.944652290 0.591547160 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181651290 0.866498670 0.519899780 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925347360 0.540915210 0.678340130 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781471390 0.200732990 0.556129170 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916558690 0.429909600 0.586111590 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700668560 0.437194380 0.514716430 0.753356380 0.100451130 0.360046030 0.666876130 0.103826050 0.652739250 0.502812360 0.188906410 0.338139770 0.393697060 0.148786010 0.663360110 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824628630 0.718251820 0.586849480 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.883027460 0.978700190 0.594171630 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687945380 0.908055880 0.519516430 0.770772090 0.624976230 0.359995680 0.665530720 0.580544520 0.664537250 0.514737690 0.684396840 0.334435130 0.401960980 0.615379540 0.673442270 0.552468360 0.345748210 0.698387190 0.542321060 0.276525150 0.585704380 0.832449620 0.782740790 0.699772570 0.120475800 0.366251250 0.672339030 0.158992390 0.649111290 0.623365840 0.735679630 0.451638670 0.764154130 0.504203190 0.580142830 0.764600380 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 0.613183750 0.230363100 0.562499280 0.081534870 0.016859210 0.618650040 0.769502570 0.859765540 0.695521570 0.146780740 0.269234470 0.673427080 0.109121650 0.617189400 0.656931970 0.809632700 0.518180390 0.767556730 0.536256030 0.572779990 0.804138820 0.369723790 0.668590270 0.706179260 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 0.30370108 0.08967589 0.60939764 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34162194 0.35095980 0.53750265 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31676607 0.59717706 0.61456792 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34027619 0.84173225 0.53880269 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81171582 0.12312803 0.61718391 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83259871 0.35381803 0.53614249 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81193974 0.65725198 0.65338898 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83521717 0.85627888 0.54525511 0.96380867 0.38801596 0.65068620 0.54131242 0.22286685 0.65286214 0.60813324 0.49539162 0.72058942 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30513168 0.19000973 0.55319761 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35463833 0.44224173 0.59548740 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19272663 0.40653230 0.51439261 0.26188580 0.07320027 0.35651000 0.15093444 0.07399533 0.63705759 0.00855935 0.14764123 0.33634206 0.89597159 0.23189419 0.65816615 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37475534 0.68931950 0.56113715 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37308070 0.94465229 0.59154716 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18165129 0.86649867 0.51989978 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92534736 0.54091521 0.67834013 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78147139 0.20073299 0.55612917 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91655869 0.42990960 0.58611159 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70066856 0.43719438 0.51471643 0.75335638 0.10045113 0.36004603 0.66687613 0.10382605 0.65273925 0.50281236 0.18890641 0.33813977 0.39369706 0.14878601 0.66336011 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82462863 0.71825182 0.58684948 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88302746 0.97870019 0.59417163 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68794538 0.90805588 0.51951643 0.77077209 0.62497623 0.35999568 0.66553072 0.58054452 0.66453725 0.51473769 0.68439684 0.33443513 0.40196098 0.61537954 0.67344227 0.55246836 0.34574821 0.69838719 0.54232106 0.27652515 0.58570438 0.83244962 0.78274079 0.69977257 0.12047580 0.36625125 0.67233903 0.15899239 0.64911129 0.62336584 0.73567963 0.45163867 0.76415413 0.50420319 0.58014283 0.76460038 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 0.61318375 0.23036310 0.56249928 0.08153487 0.01685921 0.61865004 0.76950257 0.85976554 0.69552157 0.14678074 0.26923447 0.67342708 0.10912165 0.61718940 0.65693197 0.80963270 0.51818039 0.76755673 0.53625603 0.57277999 0.80413882 0.36972379 0.66859027 0.70617926 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95936051 0.87383057 14.27677290 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32887350 3.41986460 12.59244008 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.08666995 5.81908437 14.39790057 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31576008 8.20210840 12.62289700 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90961870 1.19979893 14.45918714 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11310826 3.44771611 12.56057469 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91180065 6.40447361 15.30738794 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13862337 8.34385542 12.77406224 9.39166010 3.78095168 15.24406807 5.27472144 2.17168590 15.29504530 5.92584489 4.82725447 16.88173834 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.97330073 1.85151561 12.96013658 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45570937 4.30934493 13.95088825 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87798996 3.96138082 12.05102546 2.55189904 0.71328685 8.35220220 1.47075348 0.72103417 14.92478136 0.08340505 1.43866339 7.87971415 8.73063388 2.25965119 15.41930595 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65173595 6.71694979 13.14614159 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63541773 9.20499420 13.85857757 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77006830 8.44344032 12.18004568 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01688079 5.27085090 15.89193550 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61490730 1.95600649 13.02881623 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93124117 4.18917671 13.73123477 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82753866 4.26016194 12.05861181 7.34094564 0.97882796 8.43504318 6.49825441 1.01171426 15.29216627 4.89956454 1.84076451 7.92183033 3.83631014 1.44981849 15.54098838 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03544525 6.99887557 13.74852183 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.60450214 9.53676784 13.92006281 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70355993 8.84838707 12.17106468 7.51064989 6.08996838 8.43386359 6.48514431 5.65701158 15.56856604 5.01576877 6.66898182 7.83503921 3.91683642 5.99645516 15.77719000 5.38342849 3.36908120 16.36159160 5.28454995 2.69454955 13.72169479 8.11165548 7.62727673 16.39404784 1.17395475 3.56886938 15.75134365 1.54927273 6.32514813 14.60401542 7.16869773 4.40091172 17.90235843 4.91311723 5.65309738 17.91281303 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 5.97505868 2.24473176 13.17805313 0.79450186 0.16428154 14.49353517 7.49827928 8.37783055 16.29445678 1.43027850 2.62350683 15.77683413 1.06331628 6.01409101 15.39039197 7.88932011 5.04931554 17.98207345 5.22545036 5.58135151 18.83910695 3.60270692 6.51495754 16.54414173 -------------------------------------------------------------------------------------------------------- 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 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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) : 0.4236657E+04 (-0.2386255E+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 = 46088.55208677 -Hartree energ DENC = -76195.43739200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94777735 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00404143 eigenvalues EBANDS = -1929.46118137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.65716572 eV energy without entropy = 4236.66120715 energy(sigma->0) = 4236.65851286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4664668E+04 (-0.4565732E+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 = 46088.55208677 -Hartree energ DENC = -76195.43739200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94777735 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00983247 eigenvalues EBANDS = -6594.14285410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.01063311 eV energy without entropy = -428.02046558 energy(sigma->0) = -428.01391060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5148045E+03 (-0.5125969E+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 = 46088.55208677 -Hartree energ DENC = -76195.43739200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94777735 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15275401 eigenvalues EBANDS = -7109.09023138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.81508884 eV energy without entropy = -942.96784286 energy(sigma->0) = -942.86600685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1228403E+02 (-0.1223777E+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 = 46088.55208677 -Hartree energ DENC = -76195.43739200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94777735 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15955851 eigenvalues EBANDS = -7121.38106819 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.09912115 eV energy without entropy = -955.25867967 energy(sigma->0) = -955.15230732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.4048958E+00 (-0.4043664E+00) number of electron 560.0000517 magnetization augmentation part 51.8823202 magnetization Broyden mixing: rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01 rms(prec ) = 0.84372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -76195.43739200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.94777735 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15854176 eigenvalues EBANDS = -7121.78494721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.50401693 eV energy without entropy = -955.66255869 energy(sigma->0) = -955.55686418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1079575E+03 (-0.4711072E+02) number of electron 560.0000432 magnetization augmentation part 42.2439013 magnetization Broyden mixing: rms(total) = 0.37643E+01 rms(broyden)= 0.37619E+01 rms(prec ) = 0.37980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -77522.61632103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.77698866 PAW double counting = 45893.64309368 -45497.00902274 entropy T*S EENTRO = 0.07879673 eigenvalues EBANDS = -5746.68933243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.54653937 eV energy without entropy = -847.62533610 energy(sigma->0) = -847.57280495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.6288082E+00 (-0.1473729E+01) number of electron 560.0000429 magnetization augmentation part 41.5605590 magnetization Broyden mixing: rms(total) = 0.14813E+01 rms(broyden)= 0.14810E+01 rms(prec ) = 0.15106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 1.2622 1.3126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -77740.96361374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.91238582 PAW double counting = 65482.49003482 -65085.53364717 entropy T*S EENTRO = 0.11624090 eigenvalues EBANDS = -5539.20838959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.91773120 eV energy without entropy = -847.03397211 energy(sigma->0) = -846.95647817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2796799E+00 (-0.2136632E+00) number of electron 560.0000434 magnetization augmentation part 41.7770074 magnetization Broyden mixing: rms(total) = 0.59777E+00 rms(broyden)= 0.59770E+00 rms(prec ) = 0.61673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 1.0806 1.0806 2.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -77849.48369620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.01130341 PAW double counting = 75949.48662203 -75552.54955330 entropy T*S EENTRO = 0.01339824 eigenvalues EBANDS = -5434.38538321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63805126 eV energy without entropy = -846.65144950 energy(sigma->0) = -846.64251734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.1314347E+00 (-0.6218377E-01) number of electron 560.0000433 magnetization augmentation part 41.6990263 magnetization Broyden mixing: rms(total) = 0.13192E+00 rms(broyden)= 0.13167E+00 rms(prec ) = 0.14921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 2.4908 1.1882 1.1001 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -77966.96628726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14621143 PAW double counting = 82688.82389069 -82292.43149057 entropy T*S EENTRO = 0.09113890 eigenvalues EBANDS = -5321.43933753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50661658 eV energy without entropy = -846.59775548 energy(sigma->0) = -846.53699621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.2333026E-01 (-0.2401219E-01) number of electron 560.0000433 magnetization augmentation part 41.6714017 magnetization Broyden mixing: rms(total) = 0.13551E+00 rms(broyden)= 0.13500E+00 rms(prec ) = 0.15312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 2.5228 1.2169 1.0935 0.7056 0.6023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -77999.18845329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18020851 PAW double counting = 83132.32324926 -82735.94705536 entropy T*S EENTRO = 0.12774073 eigenvalues EBANDS = -5290.24823393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48328632 eV energy without entropy = -846.61102705 energy(sigma->0) = -846.52586656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.6550478E-02 (-0.1222437E-01) number of electron 560.0000433 magnetization augmentation part 41.6695389 magnetization Broyden mixing: rms(total) = 0.83165E-01 rms(broyden)= 0.82429E-01 rms(prec ) = 0.10450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 2.5380 1.4443 1.0360 0.8874 0.8874 0.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78008.87576899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30710187 PAW double counting = 83108.99702690 -82712.59940633 entropy T*S EENTRO = 0.12593657 eigenvalues EBANDS = -5280.70088362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47673584 eV energy without entropy = -846.60267241 energy(sigma->0) = -846.51871470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1289636E-01 (-0.8644969E-02) number of electron 560.0000431 magnetization augmentation part 41.6696963 magnetization Broyden mixing: rms(total) = 0.78369E-01 rms(broyden)= 0.77986E-01 rms(prec ) = 0.90389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1038 2.5625 1.4067 1.0663 0.9819 0.9819 0.4193 0.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78021.35064586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43614257 PAW double counting = 82878.84789199 -82482.39810143 entropy T*S EENTRO = 0.13565927 eigenvalues EBANDS = -5268.40404379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46383948 eV energy without entropy = -846.59949876 energy(sigma->0) = -846.50905924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) : 0.5663004E-02 (-0.6422298E-02) number of electron 560.0000433 magnetization augmentation part 41.6670632 magnetization Broyden mixing: rms(total) = 0.57102E-01 rms(broyden)= 0.56718E-01 rms(prec ) = 0.73148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 2.5559 1.9802 0.9551 0.9551 0.8637 0.8637 0.4687 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78029.04530457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51789489 PAW double counting = 82808.14178473 -82411.66682979 entropy T*S EENTRO = 0.13701734 eigenvalues EBANDS = -5260.81199683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45817648 eV energy without entropy = -846.59519382 energy(sigma->0) = -846.50384893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.4253461E-02 (-0.4498462E-02) number of electron 560.0000431 magnetization augmentation part 41.6677717 magnetization Broyden mixing: rms(total) = 0.48220E-01 rms(broyden)= 0.47759E-01 rms(prec ) = 0.57482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 2.5530 2.3087 1.0307 1.0307 0.8339 0.8339 0.4727 0.4727 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78044.83946480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61449329 PAW double counting = 82568.22140446 -82171.69018687 entropy T*S EENTRO = 0.14482312 eigenvalues EBANDS = -5245.17424997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45392302 eV energy without entropy = -846.59874614 energy(sigma->0) = -846.50219739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.2366656E-02 (-0.8968351E-03) number of electron 560.0000432 magnetization augmentation part 41.6672870 magnetization Broyden mixing: rms(total) = 0.45172E-01 rms(broyden)= 0.45062E-01 rms(prec ) = 0.57780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 2.5360 2.3277 1.0482 1.0482 1.0296 1.0296 0.5096 0.5096 0.3667 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78053.81215206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67246694 PAW double counting = 82452.89067997 -82056.32755626 entropy T*S EENTRO = 0.14587936 eigenvalues EBANDS = -5236.29013207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45155636 eV energy without entropy = -846.59743572 energy(sigma->0) = -846.50018282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.1937325E-02 (-0.6372645E-03) number of electron 560.0000432 magnetization augmentation part 41.6674699 magnetization Broyden mixing: rms(total) = 0.26710E-01 rms(broyden)= 0.26555E-01 rms(prec ) = 0.33720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 2.7043 2.4761 1.1540 1.1540 1.0774 1.0774 0.6817 0.5759 0.5759 0.3089 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78060.54491644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69374511 PAW double counting = 82441.56419778 -82044.98924685 entropy T*S EENTRO = 0.14620408 eigenvalues EBANDS = -5229.58886048 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44961904 eV energy without entropy = -846.59582312 energy(sigma->0) = -846.49835373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5710417E-03 (-0.4380419E-03) number of electron 560.0000432 magnetization augmentation part 41.6678187 magnetization Broyden mixing: rms(total) = 0.11287E-01 rms(broyden)= 0.11167E-01 rms(prec ) = 0.17467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 2.8476 2.5552 1.2607 1.2607 1.1144 1.1144 0.7837 0.7837 0.5444 0.5444 0.2549 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78070.96359329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74371959 PAW double counting = 82409.33380064 -82012.73840364 entropy T*S EENTRO = 0.14653982 eigenvalues EBANDS = -5219.24151095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45019008 eV energy without entropy = -846.59672990 energy(sigma->0) = -846.49903669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2331564E-02 (-0.1696789E-03) number of electron 560.0000432 magnetization augmentation part 41.6677676 magnetization Broyden mixing: rms(total) = 0.82799E-02 rms(broyden)= 0.82541E-02 rms(prec ) = 0.12429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 3.1799 2.6234 1.4989 1.4989 1.1476 1.1476 0.8677 0.8677 0.7007 0.5442 0.5442 0.2545 0.3027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78079.32245310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77559568 PAW double counting = 82408.49421066 -82011.89291478 entropy T*S EENTRO = 0.14806520 eigenvalues EBANDS = -5210.92428306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45252164 eV energy without entropy = -846.60058684 energy(sigma->0) = -846.50187671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3792970E-02 (-0.1071139E-03) number of electron 560.0000432 magnetization augmentation part 41.6667392 magnetization Broyden mixing: rms(total) = 0.64004E-02 rms(broyden)= 0.63854E-02 rms(prec ) = 0.88170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 3.7963 2.6239 2.1849 1.1549 1.1549 1.0640 0.9077 0.9077 0.9039 0.5476 0.5476 0.5919 0.2546 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78087.94307165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80374152 PAW double counting = 82422.70329040 -82026.10111834 entropy T*S EENTRO = 0.14898848 eigenvalues EBANDS = -5202.33740278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45631461 eV energy without entropy = -846.60530310 energy(sigma->0) = -846.50597744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.2730890E-02 (-0.7564359E-04) number of electron 560.0000432 magnetization augmentation part 41.6666147 magnetization Broyden mixing: rms(total) = 0.67946E-02 rms(broyden)= 0.67523E-02 rms(prec ) = 0.84562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 4.2085 2.6391 2.2898 1.2532 1.2532 0.8508 0.8508 1.0046 1.0046 0.9337 0.5442 0.5442 0.2546 0.3023 0.4895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78092.85691030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81671028 PAW double counting = 82453.53004275 -82056.93090530 entropy T*S EENTRO = 0.14885959 eigenvalues EBANDS = -5197.43610027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45904550 eV energy without entropy = -846.60790509 energy(sigma->0) = -846.50866537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1386928E-02 (-0.2806965E-04) number of electron 560.0000432 magnetization augmentation part 41.6665244 magnetization Broyden mixing: rms(total) = 0.42487E-02 rms(broyden)= 0.42425E-02 rms(prec ) = 0.52802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2609 4.8364 2.6179 2.2796 1.4081 1.4081 1.0449 1.0449 0.9525 0.9525 0.7110 0.7110 0.5471 0.5471 0.5565 0.2546 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78095.38486734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82092018 PAW double counting = 82459.35015595 -82062.75233072 entropy T*S EENTRO = 0.14934438 eigenvalues EBANDS = -5194.91291264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46043243 eV energy without entropy = -846.60977681 energy(sigma->0) = -846.51021389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1178228E-02 (-0.8428945E-05) number of electron 560.0000432 magnetization augmentation part 41.6664520 magnetization Broyden mixing: rms(total) = 0.27580E-02 rms(broyden)= 0.27548E-02 rms(prec ) = 0.33841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 5.8073 2.6655 2.6074 1.4779 1.2074 1.2074 1.1702 1.0220 1.0220 0.8463 0.7885 0.7885 0.5450 0.5450 0.5150 0.2546 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78097.09669550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82278780 PAW double counting = 82460.54993996 -82063.95355294 entropy T*S EENTRO = 0.14936038 eigenvalues EBANDS = -5193.20270811 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46161066 eV energy without entropy = -846.61097104 energy(sigma->0) = -846.51139745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.8564344E-03 (-0.6532917E-05) number of electron 560.0000432 magnetization augmentation part 41.6663632 magnetization Broyden mixing: rms(total) = 0.11988E-02 rms(broyden)= 0.11873E-02 rms(prec ) = 0.14907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 6.7678 2.8839 2.5882 1.5747 1.5747 1.2727 1.0134 1.0134 1.0967 0.8796 0.8796 0.7689 0.7689 0.5447 0.5447 0.5225 0.2546 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78098.24829189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82251757 PAW double counting = 82467.24520809 -82070.65085151 entropy T*S EENTRO = 0.14926939 eigenvalues EBANDS = -5192.04957650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46246709 eV energy without entropy = -846.61173648 energy(sigma->0) = -846.51222356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2166 total energy-change (2. order) :-0.3095926E-03 (-0.2273922E-05) number of electron 560.0000432 magnetization augmentation part 41.6664353 magnetization Broyden mixing: rms(total) = 0.87345E-03 rms(broyden)= 0.87110E-03 rms(prec ) = 0.10695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 6.8667 3.1260 2.5486 1.7706 1.7706 1.1116 1.1116 1.1622 1.1622 0.9422 0.8213 0.8213 0.7535 0.7535 0.5450 0.5450 0.2546 0.3023 0.5228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78098.60865892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82151325 PAW double counting = 82466.67696439 -82070.08260957 entropy T*S EENTRO = 0.14925211 eigenvalues EBANDS = -5191.68849570 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46277669 eV energy without entropy = -846.61202879 energy(sigma->0) = -846.51252739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1566094E-03 (-0.9357646E-06) number of electron 560.0000432 magnetization augmentation part 41.6664026 magnetization Broyden mixing: rms(total) = 0.62307E-03 rms(broyden)= 0.62107E-03 rms(prec ) = 0.75811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 7.4371 3.2267 2.5840 2.0569 2.0569 1.1405 1.1405 0.9546 0.9546 1.1123 1.1123 0.8267 0.8267 0.8339 0.8339 0.5448 0.5448 0.2546 0.3023 0.5236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78098.67522874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82130537 PAW double counting = 82465.54090902 -82068.94665880 entropy T*S EENTRO = 0.14924836 eigenvalues EBANDS = -5191.62176627 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46293330 eV energy without entropy = -846.61218166 energy(sigma->0) = -846.51268275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8764547E-04 (-0.5283514E-06) number of electron 560.0000432 magnetization augmentation part 41.6664071 magnetization Broyden mixing: rms(total) = 0.33559E-03 rms(broyden)= 0.33379E-03 rms(prec ) = 0.40742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 7.5837 3.5986 2.5706 2.5706 1.5331 1.5331 1.1186 1.1186 1.1149 1.1149 0.8540 0.8540 0.9329 0.9329 0.7827 0.7827 0.5448 0.5448 0.2546 0.3023 0.5233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78098.74427329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82157616 PAW double counting = 82464.50579491 -82067.91123639 entropy T*S EENTRO = 0.14918963 eigenvalues EBANDS = -5191.55332972 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46302094 eV energy without entropy = -846.61221057 energy(sigma->0) = -846.51275082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3634204E-04 (-0.3967939E-06) number of electron 560.0000432 magnetization augmentation part 41.6664152 magnetization Broyden mixing: rms(total) = 0.24244E-03 rms(broyden)= 0.24156E-03 rms(prec ) = 0.28963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 7.7434 4.0115 2.5101 2.5101 1.8480 1.3885 1.1537 1.1537 1.1951 1.1951 1.1003 0.9194 0.9194 0.7916 0.7916 0.7132 0.7132 0.5449 0.5449 0.2546 0.3023 0.5233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78098.75344234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82151963 PAW double counting = 82463.29529826 -82066.70049850 entropy T*S EENTRO = 0.14914858 eigenvalues EBANDS = -5191.54434068 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46305728 eV energy without entropy = -846.61220587 energy(sigma->0) = -846.51277348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1309349E-04 (-0.2367503E-06) number of electron 560.0000432 magnetization augmentation part 41.6664240 magnetization Broyden mixing: rms(total) = 0.27162E-03 rms(broyden)= 0.27069E-03 rms(prec ) = 0.30376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 7.7391 4.1487 2.6346 2.6346 1.9904 1.5434 1.0470 1.0470 1.1888 1.1888 1.0837 1.0837 0.9996 0.8227 0.8227 0.7437 0.7437 0.2546 0.3023 0.5448 0.5448 0.6931 0.5233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78098.74856809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82149356 PAW double counting = 82463.62053064 -82067.02575555 entropy T*S EENTRO = 0.14909115 eigenvalues EBANDS = -5191.54911985 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46307038 eV energy without entropy = -846.61216153 energy(sigma->0) = -846.51276743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3750647E-05 (-0.9478900E-07) number of electron 560.0000432 magnetization augmentation part 41.6664240 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46088.55208677 -Hartree energ DENC = -78098.74774695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82165142 PAW double counting = 82463.41797957 -82066.82314754 entropy T*S EENTRO = 0.14908335 eigenvalues EBANDS = -5191.55015173 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46307413 eV energy without entropy = -846.61215747 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 57516.26850 57549.49780-68977.40283 7.23465 295.90340 -171.74519 Hartree 67633.36412 67304.17666-56838.70704 27.98863 289.37679 -60.59854 E(xc) -2611.14418 -2609.24752 -2610.81398 0.82361 -0.14124 -0.41130 Local ************************117925.67509 -10.91256 -588.49743 190.53981 n-local -802.64514 -794.48354 -778.36654 -9.08321 -0.70363 -3.36023 augment 337.12921 330.97123 328.68890 -0.38463 0.36386 2.95214 Kinetic 10561.82492 10463.21162 10425.10316 -7.82442 4.36134 44.57219 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4680744 -25.1652063 -42.2260426 7.8420613 0.6630809 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-.951E+02 -.811E+02 0.518E+02 0.341E-12 0.199E-12 0.966E-12 0.951E+02 0.811E+02 -.517E+02 0.169E-02 -.393E-02 -.378E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.029949 0.052372 0.010753 3.58959 1.21708 7.20073 -0.060382 -0.048617 0.027531 2.95936 0.87383 14.27677 0.087290 0.044148 0.100992 0.92656 3.88259 3.51145 -0.025262 -0.001872 0.086048 0.85831 3.73111 10.84176 -0.139096 0.314979 -0.581798 3.37277 3.62283 5.36114 0.018699 0.009812 0.077133 3.32887 3.41986 12.59244 0.128022 0.047783 -0.210159 1.20356 6.15965 8.95365 -0.036957 -0.141988 0.103136 3.64701 6.09212 7.18926 0.033782 0.016770 0.115379 3.08667 5.81908 14.39790 0.035882 0.157792 -0.271752 1.05408 8.74028 3.43899 0.015554 0.001606 0.095762 0.80825 8.54511 10.86511 0.311749 -0.100202 -0.005387 3.45220 8.50379 5.35799 -0.002146 -0.044210 0.097307 3.31576 8.20211 12.62290 0.081514 -0.153845 -0.094270 6.03615 1.69686 9.06506 0.063613 -0.079767 -0.221054 8.42030 0.97298 7.22532 0.070274 0.001509 -0.000057 7.90962 1.19980 14.45919 -0.147389 0.049992 0.060088 5.76205 3.60490 3.48479 0.010718 0.020718 0.083132 5.79472 4.14746 10.80471 -0.225541 0.874633 -0.267432 8.20043 3.39586 5.38124 0.033115 -0.002633 0.099303 8.11311 3.44772 12.56057 0.057933 0.044964 0.039098 6.10805 6.62384 9.02796 -0.059724 -0.079759 0.119926 8.48264 5.90085 7.15209 -0.011718 0.032682 0.091338 7.91180 6.40447 15.30739 0.218941 0.158803 0.016525 5.83325 8.48218 3.46283 -0.001159 0.014209 0.090113 5.69748 9.02149 10.85720 0.365682 -0.675492 0.553339 8.29882 8.29484 5.30974 0.010583 -0.016057 0.129546 8.13862 8.34386 12.77406 -0.021179 -0.114230 0.119489 9.39166 3.78095 15.24407 -0.022004 0.156711 -0.058164 5.27472 2.17169 15.29505 0.053943 -0.229826 -0.203964 5.92584 4.82725 16.88174 -0.013816 -0.080269 0.122629 0.64439 0.17696 2.42622 -0.010950 -0.009059 -0.033580 0.74100 0.30869 10.27768 -0.114877 -0.007275 -0.054347 2.88448 2.37469 6.29324 -0.005659 0.041376 -0.022280 2.97330 1.85152 12.96014 -0.074573 -0.172595 -0.007779 1.45151 2.64674 2.52576 0.005959 0.006893 -0.042780 1.46876 2.72366 9.72716 -0.029614 -0.088246 -0.030057 4.02164 4.79926 6.28100 0.008595 -0.111587 -0.062221 3.45571 4.30934 13.95089 -0.064002 -0.031292 -0.013491 4.47974 3.03892 4.31776 0.056850 -0.021897 -0.052839 4.31661 3.68215 11.26569 -0.547542 -0.652992 1.376850 2.11706 4.27240 4.55941 -0.073084 0.018525 -0.056465 1.87799 3.96138 12.05103 -0.031605 -0.001843 -0.001863 2.55190 0.71329 8.35220 0.034771 -0.001079 -0.023866 1.47075 0.72103 14.92478 -0.024751 0.024466 0.016315 0.08341 1.43866 7.87971 -0.020372 0.023211 -0.034138 8.73063 2.25965 15.41931 0.002652 -0.096066 0.010871 0.44175 5.09899 2.57529 0.004541 -0.002388 -0.020157 0.63773 5.16482 10.10864 -0.230033 0.109845 -0.327482 2.95125 7.26048 6.28911 -0.024658 0.084866 -0.070981 3.65174 6.71695 13.14614 -0.153068 -0.110445 0.015483 1.56248 7.45987 2.50371 0.002013 -0.013356 -0.035122 1.35048 7.61258 9.66019 -0.039566 0.095136 0.054394 4.05657 9.69745 6.29069 0.016663 -0.063040 -0.044584 3.63542 9.20499 13.85858 0.013311 0.125791 0.086039 4.59099 7.91576 4.35308 0.062941 0.008080 -0.046193 4.23281 8.50859 11.33557 0.392068 0.252557 -0.470078 2.22236 9.13945 4.50719 -0.070265 0.020780 -0.058444 1.77007 8.44344 12.18005 -0.187419 0.088627 -0.096649 2.64685 5.65476 8.40204 0.019514 0.022202 -0.054790 0.22681 6.28753 7.66557 0.006093 0.044147 -0.052884 9.01688 5.27085 15.89194 0.006944 0.136706 -0.001050 5.38392 9.65427 2.45359 0.028359 -0.018973 -0.030050 5.55520 0.81078 10.34841 0.087089 -0.052012 0.252747 7.91224 1.92803 6.01403 -0.023886 0.064525 -0.029586 7.61491 1.95601 13.02882 -0.007134 -0.006180 0.019057 6.28554 2.33641 2.54176 -0.006914 -0.006395 -0.034609 6.36658 3.19261 9.61539 0.067447 -0.052401 0.193974 8.51294 4.36385 6.64820 -0.006363 -0.108663 -0.089877 8.93124 4.18918 13.73123 -0.022590 -0.042628 -0.014136 9.44878 3.23774 4.36018 0.093840 -0.016889 -0.078395 9.16950 3.21020 11.41731 1.154368 -0.305302 -1.795892 6.92645 3.97821 4.56292 -0.071910 0.021640 -0.052551 6.82754 4.26016 12.05861 -0.003610 0.016413 -0.016987 7.34095 0.97883 8.43504 -0.099732 0.030433 0.066648 6.49825 1.01171 15.29217 -0.128985 0.124471 0.002545 4.89956 1.84076 7.92183 0.038502 0.014015 0.052735 3.83631 1.44982 15.54099 -0.020203 0.039638 -0.096181 5.34721 4.79373 2.48188 0.013746 0.009032 -0.048722 5.67529 5.67096 10.26805 -0.177089 0.032365 -0.321731 7.99725 6.80777 5.89551 -0.018775 0.075217 -0.070119 8.03545 6.99888 13.74852 -0.051754 0.035143 0.111457 6.32564 7.19929 2.52386 0.009253 0.001033 -0.031853 6.26555 8.12359 9.63228 -0.011058 0.123259 -0.051642 8.61515 9.23336 6.60173 0.005469 -0.074984 -0.063191 8.60450 9.53677 13.92006 -0.010464 -0.013914 0.002354 9.54610 8.16156 4.28925 0.094668 -0.005432 -0.075069 9.07397 8.10290 11.39116 -0.883192 0.248121 1.929377 7.02883 8.89158 4.49465 -0.086586 0.052654 -0.078387 6.70356 8.84839 12.17106 -0.050981 0.038813 -0.045135 7.51065 6.08997 8.43386 0.002957 -0.015137 -0.031396 6.48514 5.65701 15.56857 0.034150 -0.000846 -0.078735 5.01577 6.66898 7.83504 -0.033096 0.016206 -0.083684 3.91684 5.99646 15.77719 -0.112438 0.282347 0.410833 5.38343 3.36908 16.36159 0.134248 0.068179 0.153868 5.28455 2.69455 13.72169 0.059873 -0.070759 0.127275 8.11166 7.62728 16.39405 -0.010019 0.010716 -0.100647 1.17395 3.56887 15.75134 0.031952 0.052787 -0.004840 1.54927 6.32515 14.60402 -0.132389 0.026611 -0.074111 7.16870 4.40091 17.90236 0.152347 0.021674 -0.059989 4.91312 5.65310 17.91281 0.188359 -0.120331 0.456894 0.95210 1.12076 2.52247 -0.001296 -0.004247 0.005194 1.89314 2.93082 1.70904 0.006465 -0.012122 0.018829 0.88183 5.99330 2.57623 -0.000963 -0.008115 0.010655 1.99364 7.70856 1.66965 0.000763 -0.009692 0.034298 5.71907 0.84666 2.54068 0.000745 -0.013397 -0.012532 6.66177 2.60193 1.68657 0.001353 -0.006316 0.023540 5.72170 5.71592 2.54705 0.005149 -0.006676 0.007992 6.71525 7.45201 1.67072 0.007443 -0.012600 0.030431 5.97506 2.24473 13.17805 -0.100490 0.068748 0.083801 0.79450 0.16428 14.49354 -0.057295 -0.037141 -0.020997 7.49828 8.37783 16.29446 0.084143 -0.031836 0.059127 1.43028 2.62351 15.77683 0.019654 -0.005884 0.005830 1.06332 6.01409 15.39039 -0.038802 0.000853 0.005538 7.88932 5.04932 17.98207 0.039205 -0.081640 -0.015105 5.22545 5.58135 18.83911 -0.053363 -0.033991 -0.357836 3.60271 6.51496 16.54414 0.127982 -0.251156 -0.371375 ----------------------------------------------------------------------------------- total drift: 0.053512 -0.019760 0.080303 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4630741279 eV energy without entropy= -846.6121574738 energy(sigma->0) = -846.51276858 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.476 2.014 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.996 0.511 2.139 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 1.004 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 0.473 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 0.455 2.001 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 0.885 0.427 1.910 29 0.623 0.957 0.475 2.056 30 0.623 0.964 0.485 2.073 31 0.617 0.937 0.461 2.014 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 2.976 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 2.963 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 4.234 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 4.244 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 4.191 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 2.974 0.006 4.220 93 1.230 3.008 0.005 4.243 94 1.240 2.983 0.010 4.233 95 1.228 3.001 0.004 4.233 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 2.949 0.011 4.205 101 1.249 2.939 0.011 4.199 102 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 0.152 0.005 0.000 0.158 117 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 108.13 239.28 16.10 363.52 total amount of memory used by VASP MPI-rank0 426143. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12077. 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): 1087.271 User time (sec): 881.548 System time (sec): 205.723 Elapsed time (sec): 1087.999 Maximum memory used (kb): 949428. Average memory used (kb): N/A Minor page faults: 329570 Major page faults: 0 Voluntary context switches: 24234