vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 13:13:29 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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.66 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.318 0.595 0.614- 39 1.61 99 1.63 51 1.63 94 1.63 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.618- 66 1.65 47 1.65 76 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 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 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 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 1.69 86 1.72 29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.594 0.505 0.719- 95 1.65 92 1.66 100 1.68 101 1.69 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.303 0.189 0.553- 3 1.64 7 1.65 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.354 0.441 0.595- 10 1.61 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.66 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.407 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.231 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.689 0.561- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.182 0.866 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.921 0.539 0.679- 29 1.67 24 1.68 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.201 0.556- 21 1.64 17 1.65 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.109 0.653- 17 1.65 30 1.68 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.663- 30 1.63 3 1.64 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.825 0.718 0.587- 28 1.66 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.881 0.978 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.69 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.907 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.663 0.587 0.664- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.610 0.673- 117 0.96 10 1.63 95 0.548 0.351 0.697- 30 1.61 31 1.65 96 0.541 0.276 0.585- 110 0.98 30 1.66 97 0.834 0.784 0.700- 112 0.97 24 1.64 98 0.120 0.368 0.673- 113 0.98 29 1.62 99 0.161 0.649 0.625- 114 0.98 10 1.63 100 0.719 0.465 0.765- 115 0.97 31 1.68 101 0.488 0.586 0.765- 116 0.97 31 1.69 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.612 0.229 0.562- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.769 0.860 0.696- 97 0.97 113 0.147 0.271 0.674- 98 0.98 114 0.112 0.616 0.659- 99 0.98 115 0.796 0.528 0.767- 100 0.97 116 0.525 0.585 0.804- 101 0.97 117 0.374 0.654 0.708- 94 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.303292540 0.089694910 0.609417090 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342281830 0.349137950 0.536709910 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.317726590 0.595345130 0.614258490 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341538170 0.841532080 0.538791990 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.810657640 0.123892680 0.617525980 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833741150 0.353752460 0.536056390 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.811897800 0.658576460 0.653830880 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835801730 0.856060930 0.545364830 0.963177290 0.387968550 0.650736570 0.539335630 0.225843410 0.652316530 0.593850410 0.504586210 0.719027430 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303338980 0.188815990 0.552873160 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.354119020 0.440641070 0.594708410 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193774480 0.406941800 0.514007670 0.262802610 0.072679470 0.356440280 0.150576570 0.073154860 0.637462240 0.009476160 0.147120430 0.336272340 0.896650310 0.231118500 0.658431270 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.374604280 0.689089650 0.561488760 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.374210330 0.945257370 0.591501090 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182181260 0.865939840 0.519843920 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.921440460 0.539270030 0.678968220 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.781541410 0.201091110 0.556230650 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918204970 0.429191100 0.585903840 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701780480 0.437141680 0.514524450 0.754273190 0.099930330 0.359976310 0.665663070 0.108573470 0.653272940 0.503729170 0.188385610 0.338070050 0.392599670 0.150391630 0.663179360 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825335380 0.718038500 0.587002770 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.881090380 0.978376010 0.594665090 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688374720 0.907473090 0.519269650 0.771688900 0.624455430 0.359925960 0.663119970 0.586617490 0.663928590 0.515654500 0.683876040 0.334365410 0.405152030 0.609613910 0.673493890 0.548142390 0.350581410 0.697289120 0.541402760 0.276443070 0.584845850 0.833715690 0.783753030 0.699868990 0.119881680 0.367577730 0.672716570 0.161303000 0.649135260 0.625161970 0.718796310 0.465323490 0.765416270 0.488223110 0.586251200 0.765198430 0.098625120 0.114495670 0.107600670 0.195198160 0.300251150 0.072880080 0.091413320 0.614534830 0.109895630 0.205512110 0.790561300 0.071198730 0.587829850 0.086366450 0.108377980 0.684573310 0.266499460 0.071920950 0.588100160 0.586068750 0.108649990 0.690062020 0.764233520 0.071244260 0.612135180 0.229211810 0.562163580 0.081433400 0.015898310 0.618812910 0.769486030 0.859534810 0.695802910 0.147261470 0.270815860 0.673916070 0.111599760 0.615622060 0.658524790 0.796408290 0.527519050 0.767086850 0.525486720 0.585027370 0.803599560 0.373855870 0.654430740 0.707506310 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) 0.12362502 0.13048221 0.38615456 0.36929417 0.12438076 0.30729030 0.30329254 0.08969491 0.60941709 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34228183 0.34913795 0.53670991 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31772659 0.59534513 0.61425849 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34153817 0.84153208 0.53879199 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81065764 0.12389268 0.61752598 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83374115 0.35375246 0.53605639 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81189780 0.65857646 0.65383088 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83580173 0.85606093 0.54536483 0.96317729 0.38796855 0.65073657 0.53933563 0.22584341 0.65231653 0.59385041 0.50458621 0.71902743 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30333898 0.18881599 0.55287316 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35411902 0.44064107 0.59470841 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19377448 0.40694180 0.51400767 0.26280261 0.07267947 0.35644028 0.15057657 0.07315486 0.63746224 0.00947616 0.14712043 0.33627234 0.89665031 0.23111850 0.65843127 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37460428 0.68908965 0.56148876 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37421033 0.94525737 0.59150109 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18218126 0.86593984 0.51984392 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92144046 0.53927003 0.67896822 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78154141 0.20109111 0.55623065 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91820497 0.42919110 0.58590384 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70178048 0.43714168 0.51452445 0.75427319 0.09993033 0.35997631 0.66566307 0.10857347 0.65327294 0.50372917 0.18838561 0.33807005 0.39259967 0.15039163 0.66317936 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82533538 0.71803850 0.58700277 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88109038 0.97837601 0.59466509 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68837472 0.90747309 0.51926965 0.77168890 0.62445543 0.35992596 0.66311997 0.58661749 0.66392859 0.51565450 0.68387604 0.33436541 0.40515203 0.60961391 0.67349389 0.54814239 0.35058141 0.69728912 0.54140276 0.27644307 0.58484585 0.83371569 0.78375303 0.69986899 0.11988168 0.36757773 0.67271657 0.16130300 0.64913526 0.62516197 0.71879631 0.46532349 0.76541627 0.48822311 0.58625120 0.76519843 0.09862512 0.11449567 0.10760067 0.19519816 0.30025115 0.07288008 0.09141332 0.61453483 0.10989563 0.20551211 0.79056130 0.07119873 0.58782985 0.08636645 0.10837798 0.68457331 0.26649946 0.07192095 0.58810016 0.58606875 0.10864999 0.69006202 0.76423352 0.07124426 0.61213518 0.22921181 0.56216358 0.08143340 0.01589831 0.61881291 0.76948603 0.85953481 0.69580291 0.14726147 0.27081586 0.67391607 0.11159976 0.61562206 0.65852479 0.79640829 0.52751905 0.76708685 0.52548672 0.58502737 0.80359956 0.37385587 0.65443074 0.70750631 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95537956 0.87401591 14.27722857 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33530368 3.40211191 12.57386802 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.09602957 5.80123346 14.39065134 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32805722 8.20015788 12.62264633 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.89930745 1.20724992 14.46720105 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12424056 3.44707717 12.55855757 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.91139197 6.41737977 15.31774063 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14431951 8.34173164 12.77663272 9.38550773 3.78048970 15.24524813 5.25545897 2.20069046 15.28226292 5.78666843 4.91684950 16.84514454 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95583209 1.83988343 12.95253547 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.45064905 4.29374759 13.93263832 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88820054 3.96537112 12.04200721 2.56083273 0.70821201 8.35056882 1.46726628 0.71284437 14.93426137 0.09233874 1.43358855 7.87808077 8.73724755 2.25209262 15.42551710 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.65026398 6.71471006 13.15437899 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64642520 9.21089030 13.85749826 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77523250 8.43799490 12.17873701 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.97881070 5.25481974 15.90665019 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.61558959 1.95949612 13.03119367 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94728305 4.18217542 13.72636767 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83837357 4.25964842 12.05411417 7.34987933 0.97375311 8.43340980 6.48643397 1.05797464 15.30466939 4.90849823 1.83568967 7.92019695 3.82561682 1.46546417 15.53675383 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04233205 6.99679692 13.75211305 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.58562661 9.53360892 13.93162344 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.70774355 8.84270818 12.16528319 7.51958358 6.08489354 8.43223021 6.46165319 5.71618854 15.55430655 5.02470246 6.66390697 7.83340583 3.94793103 5.94027302 15.77839934 5.34127485 3.41617745 16.33586637 5.27560174 2.69374974 13.70158142 8.12399247 7.63714033 16.39630674 1.16816545 3.58179503 15.76018853 1.57178805 6.32538170 14.64609458 7.00418126 4.53426099 17.93192744 4.75740222 5.71261929 17.92682395 0.96103473 1.11568245 2.52083406 1.90207333 2.92574329 1.70741119 0.89076064 5.98822403 2.57459965 2.00257576 7.70348229 1.66802106 5.72800216 0.84158233 2.53904463 6.67070140 2.59685602 1.68494100 5.73063615 5.71084144 2.54541720 6.72418514 7.44693597 1.66908773 5.96484108 2.23351322 13.17018846 0.79351311 0.15491822 14.49735084 7.49811811 8.37558224 16.30104792 1.43496289 2.63891640 15.78829003 1.08746377 5.99881835 15.42770805 7.76045723 5.14031443 17.97106525 5.12051076 5.70069390 18.82647334 3.64297123 6.37698255 16.57523143 -------------------------------------------------------------------------------------------------------- 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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 1345 Maximum index for augmentation-charges 1360 (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) : 0.4237818E+04 (-0.2386356E+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 = 46032.05626339 -Hartree energ DENC = -76138.06159335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08626274 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02280958 eigenvalues EBANDS = -1929.30005383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.81798577 eV energy without entropy = 4237.84079535 energy(sigma->0) = 4237.82558897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4664863E+04 (-0.4567191E+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 = 46032.05626339 -Hartree energ DENC = -76138.06159335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08626274 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01419913 eigenvalues EBANDS = -6594.19960279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.04455448 eV energy without entropy = -427.05875361 energy(sigma->0) = -427.04928752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5156229E+03 (-0.5133724E+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 = 46032.05626339 -Hartree energ DENC = -76138.06159335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08626274 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07871065 eigenvalues EBANDS = -7109.88706091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.66750108 eV energy without entropy = -942.74621173 energy(sigma->0) = -942.69373796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1233882E+02 (-0.1229186E+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 = 46032.05626339 -Hartree energ DENC = -76138.06159335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08626274 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08600438 eigenvalues EBANDS = -7122.23317271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.00631914 eV energy without entropy = -955.09232352 energy(sigma->0) = -955.03498727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4051683E+00 (-0.4046139E+00) number of electron 560.0000361 magnetization augmentation part 51.8982461 magnetization Broyden mixing: rms(total) = 0.81205E+01 rms(broyden)= 0.81149E+01 rms(prec ) = 0.84327E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -76138.06159335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.08626274 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08376269 eigenvalues EBANDS = -7122.63609936 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.41148748 eV energy without entropy = -955.49525017 energy(sigma->0) = -955.43940838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080765E+03 (-0.4707113E+02) number of electron 560.0000313 magnetization augmentation part 42.2607153 magnetization Broyden mixing: rms(total) = 0.37603E+01 rms(broyden)= 0.37579E+01 rms(prec ) = 0.37940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 1.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77460.22948134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.92780862 PAW double counting = 45871.97719765 -45475.34748732 entropy T*S EENTRO = 0.11558832 eigenvalues EBANDS = -5752.55205591 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.33499559 eV energy without entropy = -847.45058391 energy(sigma->0) = -847.37352503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5024349E+00 (-0.1482009E+01) number of electron 560.0000309 magnetization augmentation part 41.5744394 magnetization Broyden mixing: rms(total) = 0.14712E+01 rms(broyden)= 0.14709E+01 rms(prec ) = 0.14995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 1.2828 1.2828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77679.28969022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.07154044 PAW double counting = 65451.10809293 -65054.17217394 entropy T*S EENTRO = 0.01673171 eigenvalues EBANDS = -5544.34049598 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83256068 eV energy without entropy = -846.84929239 energy(sigma->0) = -846.83813792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3505195E+00 (-0.1138333E+00) number of electron 560.0000311 magnetization augmentation part 41.7752000 magnetization Broyden mixing: rms(total) = 0.58834E+00 rms(broyden)= 0.58832E+00 rms(prec ) = 0.60645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5544 1.0939 1.0939 2.4756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77784.92077129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.15298815 PAW double counting = 75755.51746917 -75358.59831191 entropy T*S EENTRO = 0.01352280 eigenvalues EBANDS = -5442.42037249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48204119 eV energy without entropy = -846.49556399 energy(sigma->0) = -846.48654879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7401500E-01 (-0.5025169E-01) number of electron 560.0000311 magnetization augmentation part 41.7158713 magnetization Broyden mixing: rms(total) = 0.98526E-01 rms(broyden)= 0.98432E-01 rms(prec ) = 0.11254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 2.5108 1.2713 0.9716 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77914.39177643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84481007 PAW double counting = 83286.48096548 -82890.11300555 entropy T*S EENTRO = 0.03097241 eigenvalues EBANDS = -5318.03342655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40802618 eV energy without entropy = -846.43899859 energy(sigma->0) = -846.41835032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.1897832E-01 (-0.6794504E-02) number of electron 560.0000309 magnetization augmentation part 41.6761098 magnetization Broyden mixing: rms(total) = 0.81031E-01 rms(broyden)= 0.80815E-01 rms(prec ) = 0.96905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 2.5290 1.4064 0.9973 0.9973 0.5526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77942.18532233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42466500 PAW double counting = 82957.11294979 -82560.74053392 entropy T*S EENTRO = 0.07200354 eigenvalues EBANDS = -5290.84624433 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.38904786 eV energy without entropy = -846.46105141 energy(sigma->0) = -846.41304904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.2190617E-01 (-0.1742399E-02) number of electron 560.0000309 magnetization augmentation part 41.6789698 magnetization Broyden mixing: rms(total) = 0.66952E-01 rms(broyden)= 0.66885E-01 rms(prec ) = 0.83398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2408 2.5290 1.4473 0.9986 0.9986 0.7355 0.7355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77950.72100340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53613143 PAW double counting = 82820.89379379 -82424.47750395 entropy T*S EENTRO = 0.10488666 eigenvalues EBANDS = -5282.47688061 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36714170 eV energy without entropy = -846.47202836 energy(sigma->0) = -846.40210392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3957 total energy-change (2. order) : 0.4702921E-02 (-0.7884648E-02) number of electron 560.0000310 magnetization augmentation part 41.6821398 magnetization Broyden mixing: rms(total) = 0.94708E-01 rms(broyden)= 0.94207E-01 rms(prec ) = 0.11048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.5365 1.4678 1.0095 0.7975 0.7860 0.7860 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77958.86174355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60020773 PAW double counting = 82701.13201742 -82304.68577403 entropy T*S EENTRO = 0.11512722 eigenvalues EBANDS = -5274.43570795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36243877 eV energy without entropy = -846.47756600 energy(sigma->0) = -846.40081451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.7923171E-02 (-0.3648845E-02) number of electron 560.0000310 magnetization augmentation part 41.6841408 magnetization Broyden mixing: rms(total) = 0.55354E-01 rms(broyden)= 0.54904E-01 rms(prec ) = 0.69457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 2.6035 1.8784 1.1138 1.1138 1.0273 0.4840 0.4840 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77965.49398199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64308605 PAW double counting = 82616.06247431 -82219.58661617 entropy T*S EENTRO = 0.11568614 eigenvalues EBANDS = -5267.86859833 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35451560 eV energy without entropy = -846.47020175 energy(sigma->0) = -846.39307765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.1985142E-02 (-0.4615292E-02) number of electron 560.0000310 magnetization augmentation part 41.6879515 magnetization Broyden mixing: rms(total) = 0.89644E-01 rms(broyden)= 0.89176E-01 rms(prec ) = 0.10536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1094 2.5978 1.9995 1.1695 1.1695 1.0732 0.6792 0.5607 0.5607 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77983.16825986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76879838 PAW double counting = 82441.60918378 -82045.07683652 entropy T*S EENTRO = 0.13159141 eigenvalues EBANDS = -5250.39441232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35650075 eV energy without entropy = -846.48809215 energy(sigma->0) = -846.40036455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.1015091E-01 (-0.1376031E-02) number of electron 560.0000309 magnetization augmentation part 41.6828803 magnetization Broyden mixing: rms(total) = 0.60044E-01 rms(broyden)= 0.59875E-01 rms(prec ) = 0.69380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0604 2.5876 2.0057 1.2086 1.2086 1.0709 0.7815 0.5301 0.5301 0.4914 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77993.00342974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82840084 PAW double counting = 82367.96807800 -81971.41862423 entropy T*S EENTRO = 0.13540087 eigenvalues EBANDS = -5240.62960996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34634983 eV energy without entropy = -846.48175071 energy(sigma->0) = -846.39148346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.1262009E-02 (-0.6607087E-03) number of electron 560.0000310 magnetization augmentation part 41.6826240 magnetization Broyden mixing: rms(total) = 0.38166E-01 rms(broyden)= 0.38019E-01 rms(prec ) = 0.49062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 2.5792 2.3021 1.4122 1.4122 1.0631 1.0631 0.7262 0.5129 0.5129 0.4361 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -77996.77685359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84507492 PAW double counting = 82351.56984777 -81955.01380870 entropy T*S EENTRO = 0.13490188 eigenvalues EBANDS = -5236.87768449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34508783 eV energy without entropy = -846.47998971 energy(sigma->0) = -846.39005512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.2435810E-03 (-0.9855743E-03) number of electron 560.0000309 magnetization augmentation part 41.6833973 magnetization Broyden mixing: rms(total) = 0.21856E-01 rms(broyden)= 0.21344E-01 rms(prec ) = 0.27982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1386 2.6266 2.6266 1.5023 1.5023 1.0921 1.0921 0.7797 0.7797 0.5203 0.5203 0.4346 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78006.69785019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88439414 PAW double counting = 82324.58821969 -81928.01792689 entropy T*S EENTRO = 0.13617709 eigenvalues EBANDS = -5227.01129246 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34484424 eV energy without entropy = -846.48102133 energy(sigma->0) = -846.39023661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.2296642E-02 (-0.3936080E-03) number of electron 560.0000309 magnetization augmentation part 41.6810809 magnetization Broyden mixing: rms(total) = 0.13291E-01 rms(broyden)= 0.13216E-01 rms(prec ) = 0.17924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1377 2.7005 2.7005 1.5816 1.5816 1.0982 1.0982 0.9052 0.9052 0.5119 0.5119 0.5677 0.4407 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78018.02646987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93293223 PAW double counting = 82312.29331753 -81915.71658262 entropy T*S EENTRO = 0.14138427 eigenvalues EBANDS = -5215.74515681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34714089 eV energy without entropy = -846.48852516 energy(sigma->0) = -846.39426898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1856447E-02 (-0.2440733E-03) number of electron 560.0000309 magnetization augmentation part 41.6812697 magnetization Broyden mixing: rms(total) = 0.10760E-01 rms(broyden)= 0.10651E-01 rms(prec ) = 0.14173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 3.1802 2.6316 1.5702 1.5702 1.1393 1.1393 0.8553 0.8553 0.6735 0.6735 0.5109 0.5109 0.4419 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78022.64362788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94363429 PAW double counting = 82324.02253772 -81927.44545349 entropy T*S EENTRO = 0.14198993 eigenvalues EBANDS = -5211.14151228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34899733 eV energy without entropy = -846.49098726 energy(sigma->0) = -846.39632731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1737594E-02 (-0.8111947E-04) number of electron 560.0000309 magnetization augmentation part 41.6814182 magnetization Broyden mixing: rms(total) = 0.76237E-02 rms(broyden)= 0.76056E-02 rms(prec ) = 0.99353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1684 3.4207 2.6165 1.8793 1.3343 1.3343 1.0797 0.9977 0.9977 0.8486 0.8486 0.5108 0.5108 0.5166 0.4433 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78027.11527106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95581488 PAW double counting = 82323.80810052 -81927.22762020 entropy T*S EENTRO = 0.14297524 eigenvalues EBANDS = -5206.68816869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35073493 eV energy without entropy = -846.49371016 energy(sigma->0) = -846.39839334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2304912E-02 (-0.6356907E-04) number of electron 560.0000309 magnetization augmentation part 41.6822372 magnetization Broyden mixing: rms(total) = 0.72780E-02 rms(broyden)= 0.72477E-02 rms(prec ) = 0.88293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 4.1853 2.5864 2.2041 1.5427 1.5427 1.0712 1.0357 1.0357 0.8518 0.8518 0.5114 0.5114 0.6994 0.4821 0.4457 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78030.94833499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95995040 PAW double counting = 82346.56990845 -81949.99018037 entropy T*S EENTRO = 0.14271372 eigenvalues EBANDS = -5202.86053143 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35303984 eV energy without entropy = -846.49575356 energy(sigma->0) = -846.40061108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1827054E-02 (-0.2517058E-04) number of electron 560.0000309 magnetization augmentation part 41.6820054 magnetization Broyden mixing: rms(total) = 0.37330E-02 rms(broyden)= 0.37160E-02 rms(prec ) = 0.48159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2674 4.9461 2.5908 2.1676 1.4627 1.4627 0.9514 0.9514 1.2000 1.0889 1.0889 0.5115 0.5115 0.8199 0.6777 0.4854 0.4435 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78034.22336583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96669244 PAW double counting = 82358.75109385 -81962.17353494 entropy T*S EENTRO = 0.14332681 eigenvalues EBANDS = -5199.59251360 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35486689 eV energy without entropy = -846.49819370 energy(sigma->0) = -846.40264250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9806674E-03 (-0.1542462E-04) number of electron 560.0000309 magnetization augmentation part 41.6815149 magnetization Broyden mixing: rms(total) = 0.21527E-02 rms(broyden)= 0.21267E-02 rms(prec ) = 0.26576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 5.6244 2.6907 2.4090 1.6233 1.6233 1.1889 1.1889 1.0801 1.0801 0.8458 0.8458 0.5115 0.5115 0.7454 0.5817 0.4976 0.4425 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78035.97924638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97148503 PAW double counting = 82361.10820121 -81964.53221928 entropy T*S EENTRO = 0.14360405 eigenvalues EBANDS = -5197.84110658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35584756 eV energy without entropy = -846.49945161 energy(sigma->0) = -846.40371558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.6793910E-03 (-0.5679927E-05) number of electron 560.0000309 magnetization augmentation part 41.6813123 magnetization Broyden mixing: rms(total) = 0.15622E-02 rms(broyden)= 0.15606E-02 rms(prec ) = 0.18681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 6.2025 2.8055 2.4473 1.7714 1.7714 1.1685 1.1685 1.0857 1.0857 0.9067 0.9067 0.7921 0.7921 0.5115 0.5115 0.6024 0.4990 0.4424 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78037.12216744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97302491 PAW double counting = 82364.71380648 -81968.13915657 entropy T*S EENTRO = 0.14372590 eigenvalues EBANDS = -5196.69919462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35652695 eV energy without entropy = -846.50025285 energy(sigma->0) = -846.40443558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.3223750E-03 (-0.1624191E-05) number of electron 560.0000309 magnetization augmentation part 41.6813179 magnetization Broyden mixing: rms(total) = 0.99341E-03 rms(broyden)= 0.98999E-03 rms(prec ) = 0.12097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 6.9463 3.0429 2.4979 1.8735 1.8735 1.2876 1.2876 1.1905 0.9195 0.9195 1.0556 1.0556 0.5115 0.5115 0.7716 0.7716 0.1863 0.5892 0.4423 0.5010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78037.54994890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97219416 PAW double counting = 82365.22224501 -81968.64779182 entropy T*S EENTRO = 0.14359924 eigenvalues EBANDS = -5196.27058141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35684933 eV energy without entropy = -846.50044857 energy(sigma->0) = -846.40471574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.1937751E-03 (-0.3675628E-05) number of electron 560.0000309 magnetization augmentation part 41.6815355 magnetization Broyden mixing: rms(total) = 0.82196E-03 rms(broyden)= 0.82020E-03 rms(prec ) = 0.91114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 7.2463 3.3275 2.5395 1.9248 1.9248 1.3467 1.1319 1.1319 0.9951 0.9951 1.0364 1.0364 0.8819 0.8819 0.5115 0.5115 0.7694 0.1863 0.5860 0.4423 0.5013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78037.75961424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97139735 PAW double counting = 82365.35684545 -81968.78232066 entropy T*S EENTRO = 0.14344074 eigenvalues EBANDS = -5196.06022613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35704310 eV energy without entropy = -846.50048385 energy(sigma->0) = -846.40485668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.6311147E-04 (-0.7500449E-06) number of electron 560.0000309 magnetization augmentation part 41.6814384 magnetization Broyden mixing: rms(total) = 0.61691E-03 rms(broyden)= 0.61477E-03 rms(prec ) = 0.71871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 7.5937 3.3325 2.6743 2.1948 1.6041 1.6041 1.3081 1.3081 1.0742 1.0742 0.8589 0.8589 0.9224 0.9224 0.9110 0.5115 0.5115 0.1863 0.6979 0.5946 0.4423 0.5010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78037.79655904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97189410 PAW double counting = 82364.98602405 -81968.41173920 entropy T*S EENTRO = 0.14343603 eigenvalues EBANDS = -5196.02359653 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35710621 eV energy without entropy = -846.50054224 energy(sigma->0) = -846.40491822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2452785E-04 (-0.3525953E-06) number of electron 560.0000309 magnetization augmentation part 41.6814473 magnetization Broyden mixing: rms(total) = 0.30496E-03 rms(broyden)= 0.30385E-03 rms(prec ) = 0.34483E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 7.6321 3.5260 2.5571 2.5571 1.8558 1.8558 1.0688 1.0688 1.0600 1.0600 1.0849 1.0849 0.5115 0.5115 0.8175 0.8175 0.8268 0.8268 0.8266 0.1863 0.5875 0.4423 0.5012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78037.81378887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97185388 PAW double counting = 82364.27708896 -81967.70256605 entropy T*S EENTRO = 0.14345765 eigenvalues EBANDS = -5196.00661069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35713074 eV energy without entropy = -846.50058839 energy(sigma->0) = -846.40494996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1522672E-04 (-0.1467835E-06) number of electron 560.0000309 magnetization augmentation part 41.6814283 magnetization Broyden mixing: rms(total) = 0.26959E-03 rms(broyden)= 0.26826E-03 rms(prec ) = 0.31015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 7.8527 3.9502 2.5332 2.5332 2.0365 2.0365 1.3853 1.3853 1.0501 1.0501 1.0876 1.0876 0.5115 0.5115 0.8614 0.8614 0.9050 0.8554 0.8554 0.1863 0.7053 0.5912 0.4423 0.5011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78037.79844245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97192990 PAW double counting = 82363.62789853 -81967.05335466 entropy T*S EENTRO = 0.14344652 eigenvalues EBANDS = -5196.02205819 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35714597 eV energy without entropy = -846.50059249 energy(sigma->0) = -846.40496147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.1144104E-04 (-0.1176573E-06) number of electron 560.0000309 magnetization augmentation part 41.6814116 magnetization Broyden mixing: rms(total) = 0.27435E-03 rms(broyden)= 0.27240E-03 rms(prec ) = 0.32673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 8.0228 4.2940 2.8283 2.6103 1.7836 1.7836 1.4401 1.0926 1.0926 1.2040 1.2040 1.1456 1.0118 1.0118 0.5115 0.5115 0.8274 0.8274 0.1863 0.8151 0.8151 0.7472 0.5906 0.4423 0.5011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78037.79572869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97209398 PAW double counting = 82363.78537457 -81967.21078198 entropy T*S EENTRO = 0.14339655 eigenvalues EBANDS = -5196.02494622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35715741 eV energy without entropy = -846.50055396 energy(sigma->0) = -846.40495626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1678585E-05 (-0.1097418E-06) number of electron 560.0000309 magnetization augmentation part 41.6814116 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.05626339 -Hartree energ DENC = -78037.81140398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97206697 PAW double counting = 82363.61022489 -81967.03552411 entropy T*S EENTRO = 0.14340189 eigenvalues EBANDS = -5196.00935913 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35715909 eV energy without entropy = -846.50056098 energy(sigma->0) = -846.40495972 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57473.33319 57422.50076-68863.96630 1.71070 308.55397 -146.87919 Hartree 67576.04843 67199.19750-56737.54359 28.89352 301.88461 -38.98901 E(xc) -2611.14654 -2609.41747 -2610.81754 0.78383 -0.16283 -0.33094 Local ************************117713.38756 -6.90393 -613.53393 143.49642 n-local -803.93471 -795.70872 -779.59519 -9.19115 -0.69545 -4.33871 augment 337.12962 331.41246 328.75790 -0.31337 0.33525 3.11611 Kinetic 10559.52417 10467.50588 10424.76559 -6.72599 4.40883 46.61312 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8773220 -25.6552170 -41.4143604 8.2536214 0.7904410 2.6877906 in kB -11.4355084 -18.4779555 -29.8283467 5.9446018 0.5693085 1.9358587 external PRESSURE = -19.9139369 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.036425 0.050742 0.013438 3.59852 1.21201 7.19910 -0.067397 -0.054009 0.023936 2.95538 0.87402 14.27723 -0.044449 -0.033565 0.096893 0.93550 3.87752 3.50982 -0.017699 -0.009492 0.086571 0.86725 3.72603 10.84013 -0.190542 0.343116 -0.668172 3.38170 3.61775 5.35951 0.015365 0.014199 0.069672 3.33530 3.40211 12.57387 -0.014722 0.087141 0.082197 1.21249 6.15458 8.95201 -0.048411 -0.152560 0.107448 3.65594 6.08705 7.18763 0.015005 0.022589 0.117905 3.09603 5.80123 14.39065 -0.007892 -0.026290 -0.051002 1.06302 8.73520 3.43736 0.015807 -0.008878 0.090963 0.81718 8.54004 10.86348 0.279231 -0.091840 -0.030548 3.46113 8.49872 5.35635 -0.002128 -0.049438 0.093405 3.32806 8.20016 12.62265 -0.141332 -0.009543 -0.011329 6.04509 1.69179 9.06343 0.064663 -0.085775 -0.233044 8.42924 0.96791 7.22369 0.075110 -0.005924 -0.008004 7.89931 1.20725 14.46720 -0.088169 -0.005929 -0.042266 5.77098 3.59982 3.48316 0.012901 0.023234 0.072730 5.80366 4.14238 10.80307 -0.189411 0.885087 -0.292349 8.20936 3.39079 5.37960 0.034304 -0.000627 0.099342 8.12424 3.44708 12.55856 -0.062156 -0.014815 0.012264 6.11699 6.61877 9.02632 -0.050977 -0.066476 0.107158 8.49158 5.89577 7.15046 -0.003813 0.033552 0.090157 7.91139 6.41738 15.31774 0.093761 -0.005548 -0.148348 5.84218 8.47711 3.46119 0.000421 0.012669 0.081445 5.70641 9.01642 10.85556 0.342136 -0.670179 0.451539 8.30775 8.28976 5.30811 0.003542 -0.012231 0.120933 8.14432 8.34173 12.77663 -0.069578 -0.140716 0.055680 9.38551 3.78049 15.24525 -0.017473 0.103285 0.032750 5.25546 2.20069 15.28226 0.025788 -0.072086 -0.017566 5.78667 4.91685 16.84514 -0.072028 0.114391 0.053900 0.65333 0.17188 2.42458 -0.010041 -0.011686 -0.032310 0.74994 0.30361 10.27605 -0.112318 0.003157 -0.064933 2.89341 2.36961 6.29161 -0.002976 0.039328 -0.018579 2.95583 1.83988 12.95254 -0.024186 -0.100061 -0.072270 1.46045 2.64167 2.52413 0.008835 0.008029 -0.041965 1.47769 2.71859 9.72552 -0.026586 -0.106666 -0.040108 4.03057 4.79419 6.27937 0.009840 -0.110573 -0.060880 3.45065 4.29375 13.93264 -0.036578 0.074687 0.073245 4.48867 3.03385 4.31613 0.055593 -0.022416 -0.048757 4.32554 3.67707 11.26406 -0.453180 -0.671395 1.177121 2.12600 4.26732 4.55778 -0.073120 0.019136 -0.052384 1.88820 3.96537 12.04201 -0.004823 -0.049473 -0.004587 2.56083 0.70821 8.35057 0.039233 -0.001569 -0.024149 1.46727 0.71284 14.93426 0.036801 -0.023488 -0.086934 0.09234 1.43359 7.87808 -0.022631 0.024404 -0.033923 8.73725 2.25209 15.42552 0.039417 0.032104 0.001422 0.45069 5.09392 2.57366 0.006705 -0.002552 -0.018343 0.64666 5.15975 10.10701 -0.251813 0.130026 -0.361550 2.96019 7.25541 6.28748 -0.024004 0.084350 -0.069476 3.65026 6.71471 13.15438 -0.057836 -0.052700 -0.019043 1.57142 7.45479 2.50207 0.002872 -0.012316 -0.033409 1.35941 7.60751 9.65855 -0.033752 0.099770 0.053257 4.06550 9.69238 6.28906 0.017987 -0.061960 -0.040658 3.64643 9.21089 13.85750 -0.020571 0.031322 0.020755 4.59993 7.91068 4.35144 0.057756 0.007916 -0.044135 4.24174 8.50351 11.33393 0.363501 0.216370 -0.454483 2.23129 9.13437 4.50555 -0.069057 0.022224 -0.053646 1.77523 8.43799 12.17874 0.044363 0.057853 0.013333 2.65578 5.64968 8.40041 0.027458 0.020525 -0.056577 0.23574 6.28246 7.66394 0.004956 0.046162 -0.058152 8.97881 5.25482 15.90665 0.084054 0.082669 -0.040638 5.39286 9.64919 2.45196 0.025701 -0.018692 -0.027277 5.56414 0.80571 10.34677 0.074416 -0.045046 0.253581 7.92117 1.92295 6.01240 -0.025539 0.063078 -0.025893 7.61559 1.95950 13.03119 0.012924 -0.024284 0.067154 6.29447 2.33133 2.54012 -0.008665 -0.005744 -0.031770 6.37552 3.18754 9.61375 0.060885 -0.053240 0.200850 8.52188 4.35878 6.64657 -0.009623 -0.109355 -0.088999 8.94728 4.18218 13.72637 0.017445 0.028519 0.073258 9.45771 3.23266 4.35854 0.092048 -0.016826 -0.077977 9.17844 3.20512 11.41567 1.166060 -0.329423 -1.820441 6.93539 3.97313 4.56129 -0.069500 0.019835 -0.051011 6.83837 4.25965 12.05411 0.018533 0.010774 0.009920 7.34988 0.97375 8.43341 -0.102132 0.029574 0.070834 6.48643 1.05797 15.30467 -0.068290 -0.024023 -0.016320 4.90850 1.83569 7.92020 0.042751 0.016536 0.058570 3.82562 1.46546 15.53675 -0.024391 0.036410 -0.096749 5.35614 4.78866 2.48025 0.012666 0.009809 -0.045408 5.68422 5.66589 10.26642 -0.200504 0.028242 -0.318824 8.00619 6.80270 5.89388 -0.017793 0.076828 -0.068958 8.04233 6.99680 13.75211 0.012870 0.077579 0.079589 6.33458 7.19421 2.52223 0.011476 0.003217 -0.029681 6.27448 8.11851 9.63065 -0.021781 0.119235 -0.060004 8.62408 9.22829 6.60010 0.003152 -0.071176 -0.059412 8.58563 9.53361 13.93162 -0.031884 0.095104 0.033697 9.55504 8.15649 4.28762 0.093618 -0.006139 -0.073353 9.08290 8.09782 11.38952 -0.971116 0.281897 2.031992 7.03777 8.88650 4.49301 -0.086311 0.050229 -0.075767 6.70774 8.84271 12.16528 0.091164 0.007554 0.080095 7.51958 6.08489 8.43223 -0.005873 -0.013800 -0.025600 6.46165 5.71619 15.55431 -0.144918 -0.050062 0.110988 5.02470 6.66391 7.83341 -0.032350 0.016244 -0.080018 3.94793 5.94027 15.77840 0.238975 -0.385072 -0.697518 5.34127 3.41618 16.33587 0.095774 0.106141 0.097853 5.27560 2.69375 13.70158 -0.045965 -0.017056 0.085011 8.12399 7.63714 16.39631 0.081437 0.060859 0.019738 1.16817 3.58180 15.76019 0.030143 0.032792 -0.001370 1.57179 6.32538 14.64609 -0.087810 0.011855 -0.028667 7.00418 4.53426 17.93193 0.060984 -0.053906 -0.032741 4.75740 5.71262 17.92682 0.307295 -0.266277 -0.158013 0.96103 1.11568 2.52083 -0.000831 -0.003375 0.005054 1.90207 2.92574 1.70741 0.006609 -0.012060 0.018261 0.89076 5.98822 2.57460 -0.000861 -0.008132 0.010414 2.00258 7.70348 1.66802 0.000779 -0.009983 0.033978 5.72800 0.84158 2.53904 0.001305 -0.013062 -0.012697 6.67070 2.59686 1.68494 0.001083 -0.006011 0.022803 5.73064 5.71084 2.54542 0.005621 -0.006510 0.007645 6.72419 7.44694 1.66909 0.007601 -0.013388 0.030093 5.96484 2.23351 13.17019 -0.007864 0.032652 0.017638 0.79351 0.15492 14.49735 -0.012428 0.012394 0.024987 7.49812 8.37558 16.30105 0.052500 0.054454 0.072520 1.43496 2.63892 15.78829 0.011021 0.026948 0.003800 1.08746 5.99882 15.42771 0.022040 0.007220 -0.040264 7.76046 5.14031 17.97107 0.129824 0.011210 -0.042925 5.12051 5.70069 18.82647 0.109356 -0.093458 0.083350 3.64297 6.37698 16.57523 -0.350963 0.381654 0.519040 ----------------------------------------------------------------------------------- total drift: 0.038093 -0.007094 0.042225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3571590879 eV energy without entropy= -846.5005609801 energy(sigma->0) = -846.40495972 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.501 2.116 4 0.627 0.982 0.504 2.113 5 0.624 0.997 0.531 2.152 6 0.619 0.975 0.509 2.103 7 0.607 0.934 0.478 2.019 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.991 0.507 2.128 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.627 0.999 0.527 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.472 2.038 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 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 0.618 0.935 0.460 2.012 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.504 2.088 27 0.617 0.981 0.519 2.116 28 0.597 0.882 0.423 1.902 29 0.623 0.957 0.476 2.056 30 0.622 0.965 0.487 2.074 31 0.607 0.909 0.442 1.958 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 2.976 0.006 4.218 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 1.236 3.006 0.006 4.248 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.239 3.003 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.240 2.967 0.010 4.217 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 1.238 2.993 0.006 4.237 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 4.233 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 2.994 0.005 4.233 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.953 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.237 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 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 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.958 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 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.954 0.005 4.197 89 1.233 2.993 0.005 4.232 90 1.229 2.982 0.004 4.216 91 1.231 3.009 0.005 4.245 92 1.239 2.974 0.006 4.219 93 1.230 3.008 0.005 4.243 94 1.238 2.999 0.010 4.247 95 1.227 2.998 0.004 4.229 96 1.246 2.977 0.010 4.234 97 1.245 2.952 0.011 4.208 98 1.246 2.957 0.011 4.214 99 1.243 2.965 0.010 4.217 100 1.246 2.945 0.011 4.201 101 1.248 2.940 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 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.155 0.006 0.000 0.161 117 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 108.12 239.28 16.08 363.48 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. 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): 1105.542 User time (sec): 896.467 System time (sec): 209.075 Elapsed time (sec): 1106.028 Maximum memory used (kb): 950324. Average memory used (kb): N/A Minor page faults: 338434 Major page faults: 0 Voluntary context switches: 26467