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 13:34:31 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 78 1.64 35 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 1.59 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 0.317 0.595 0.614- 39 1.62 99 1.63 51 1.63 94 1.64 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 0.341 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 0.810 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 1.65 76 1.68 31 0.594 0.504 0.719- 95 1.64 92 1.66 100 1.67 101 1.70 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 0.440 0.595- 10 1.62 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 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.150 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 0.374 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 0.781 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 0.665 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 0.151 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 0.908 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 0.609 0.674- 117 0.95 10 1.64 95 0.548 0.351 0.697- 30 1.61 31 1.64 96 0.541 0.276 0.585- 110 0.98 30 1.65 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 1.67 101 0.488 0.586 0.765- 116 0.96 31 1.70 102 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 0.770 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 0.797 0.528 0.767- 100 0.97 116 0.526 0.585 0.803- 101 0.96 117 0.374 0.654 0.707- 94 0.95 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 0.303264220 0.089720990 0.609478110 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342318620 0.349098280 0.536664860 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.317458700 0.595289790 0.614073870 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341435820 0.841508480 0.538733670 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.810378930 0.123923900 0.617547440 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833705290 0.353799090 0.536053450 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.812157290 0.658888310 0.653873860 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835673120 0.855956280 0.545436320 0.963171380 0.388239890 0.650737670 0.539246530 0.225848180 0.652299870 0.594330740 0.504220210 0.718934100 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303255150 0.188652920 0.552810460 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.353910480 0.440430850 0.594594190 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193701410 0.406866950 0.513998690 0.262802610 0.072679470 0.356440280 0.150499970 0.073197150 0.637470480 0.009476160 0.147120430 0.336272340 0.896764640 0.231057170 0.658453960 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.374389010 0.689087110 0.561360110 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.374259700 0.945326310 0.591502270 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182149900 0.866072170 0.519855630 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.921451790 0.539497970 0.678981610 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.781481250 0.201128120 0.556259610 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918206370 0.429165260 0.585909900 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701809080 0.437170900 0.514526440 0.754273190 0.099930330 0.359976310 0.665392910 0.108904610 0.653313350 0.503729170 0.188385610 0.338070050 0.392558870 0.150569600 0.663107470 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825194640 0.718119260 0.587135250 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.880872310 0.978392300 0.594716930 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688311480 0.907523710 0.519260940 0.771688900 0.624455430 0.359925960 0.663249080 0.586716350 0.664023260 0.515654500 0.683876040 0.334365410 0.405358510 0.609404450 0.673576730 0.548354690 0.350522380 0.697363150 0.541408910 0.276449980 0.584969910 0.833983220 0.783879690 0.699828570 0.119842070 0.367725230 0.672710970 0.161140260 0.649301610 0.625103840 0.718920670 0.465494320 0.765251280 0.488209130 0.586060270 0.765406530 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 0.611971140 0.229315050 0.562221750 0.081355260 0.015861920 0.618809500 0.769636740 0.859629800 0.695885230 0.147275490 0.270918150 0.673918250 0.111582990 0.615575400 0.658551240 0.796547870 0.527504890 0.766995030 0.525717170 0.584819910 0.803490280 0.373763500 0.654267690 0.707350490 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 0.30326422 0.08972099 0.60947811 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34231862 0.34909828 0.53666486 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31745870 0.59528979 0.61407387 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34143582 0.84150848 0.53873367 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81037893 0.12392390 0.61754744 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83370529 0.35379909 0.53605345 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81215729 0.65888831 0.65387386 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83567312 0.85595628 0.54543632 0.96317138 0.38823989 0.65073767 0.53924653 0.22584818 0.65229987 0.59433074 0.50422021 0.71893410 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30325515 0.18865292 0.55281046 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35391048 0.44043085 0.59459419 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19370141 0.40686695 0.51399869 0.26280261 0.07267947 0.35644028 0.15049997 0.07319715 0.63747048 0.00947616 0.14712043 0.33627234 0.89676464 0.23105717 0.65845396 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37438901 0.68908711 0.56136011 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37425970 0.94532631 0.59150227 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18214990 0.86607217 0.51985563 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92145179 0.53949797 0.67898161 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78148125 0.20112812 0.55625961 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91820637 0.42916526 0.58590990 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70180908 0.43717090 0.51452644 0.75427319 0.09993033 0.35997631 0.66539291 0.10890461 0.65331335 0.50372917 0.18838561 0.33807005 0.39255887 0.15056960 0.66310747 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82519464 0.71811926 0.58713525 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88087231 0.97839230 0.59471693 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68831148 0.90752371 0.51926094 0.77168890 0.62445543 0.35992596 0.66324908 0.58671635 0.66402326 0.51565450 0.68387604 0.33436541 0.40535851 0.60940445 0.67357673 0.54835469 0.35052238 0.69736315 0.54140891 0.27644998 0.58496991 0.83398322 0.78387969 0.69982857 0.11984207 0.36772523 0.67271097 0.16114026 0.64930161 0.62510384 0.71892067 0.46549432 0.76525128 0.48820913 0.58606027 0.76540653 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 0.61197114 0.22931505 0.56222175 0.08135526 0.01586192 0.61880950 0.76963674 0.85962980 0.69588523 0.14727549 0.27091815 0.67391825 0.11158299 0.61557540 0.65855124 0.79654787 0.52750489 0.76699503 0.52571717 0.58481991 0.80349028 0.37376350 0.65426769 0.70735049 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95510360 0.87427004 14.27865813 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33566218 3.40172535 12.57281261 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.09341916 5.80069421 14.38632612 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32705989 8.19992791 12.62128003 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.89659162 1.20755414 14.46770381 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12389113 3.44753155 12.55848869 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.91392052 6.42041854 15.31874755 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.14306630 8.34071190 12.77830757 9.38545014 3.78313372 15.24527390 5.25459075 2.20073694 15.28187262 5.79134892 4.91328308 16.84295804 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95501522 1.83829442 12.95106656 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.44861697 4.29169914 13.92996241 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88748852 3.96464176 12.04179683 2.56083273 0.70821201 8.35056882 1.46651987 0.71325645 14.93445441 0.09233874 1.43358855 7.87808077 8.73836162 2.25149500 15.42604867 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.64816632 6.71468531 13.15136502 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64690628 9.21156207 13.85752590 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77492691 8.43928437 12.17901135 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.97892111 5.25704086 15.90696388 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.61500337 1.95985676 13.03187214 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94729670 4.18192363 13.72650965 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83865225 4.25993314 12.05416079 7.34987933 0.97375311 8.43340980 6.48380144 1.06120137 15.30561610 4.90849823 1.83568967 7.92019695 3.82521925 1.46719836 15.53506961 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04096063 6.99758387 13.75521675 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.58350167 9.53376766 13.93283793 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.70712732 8.84320144 12.16507914 7.51958358 6.08489354 8.43223021 6.46291128 5.71715186 15.55652445 5.02470246 6.66390697 7.83340583 3.94994304 5.93823197 15.78034009 5.34334357 3.41560224 16.33760072 5.27566167 2.69381707 13.70448786 8.12659937 7.63837454 16.39535979 1.16777948 3.58323231 15.76005734 1.57020226 6.32700266 14.64473273 7.00539306 4.53592561 17.92806211 4.75726599 5.71075881 17.93169925 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 5.96324262 2.23451923 13.17155125 0.79275169 0.15456362 14.49727095 7.49958668 8.37650785 16.30297649 1.43509950 2.63991315 15.78834111 1.08730036 5.99836368 15.42832771 7.76181734 5.14017645 17.96891412 5.12275633 5.69867235 18.82391316 3.64207115 6.37539374 16.57158093 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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 1359 (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) : 0.4238079E+04 (-0.2386403E+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 = 46032.25990380 -Hartree energ DENC = -76137.64493748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10907324 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02290292 eigenvalues EBANDS = -1929.68183032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.07922273 eV energy without entropy = 4238.10212565 energy(sigma->0) = 4238.08685704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4665134E+04 (-0.4567429E+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 = 46032.25990380 -Hartree energ DENC = -76137.64493748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10907324 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01396596 eigenvalues EBANDS = -6594.85263565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.05471372 eV energy without entropy = -427.06867968 energy(sigma->0) = -427.05936904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5156288E+03 (-0.5133824E+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 = 46032.25990380 -Hartree energ DENC = -76137.64493748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10907324 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10333346 eigenvalues EBANDS = -7110.57084473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.68355530 eV energy without entropy = -942.78688876 energy(sigma->0) = -942.71799979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1233729E+02 (-0.1229033E+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 = 46032.25990380 -Hartree energ DENC = -76137.64493748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10907324 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11269024 eigenvalues EBANDS = -7122.91749311 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02084690 eV energy without entropy = -955.13353715 energy(sigma->0) = -955.05841032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4051761E+00 (-0.4046220E+00) number of electron 560.0000351 magnetization augmentation part 51.9012907 magnetization Broyden mixing: rms(total) = 0.81223E+01 rms(broyden)= 0.81166E+01 rms(prec ) = 0.84346E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -76137.64493748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10907324 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11024206 eigenvalues EBANDS = -7123.32022100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.42602298 eV energy without entropy = -955.53626504 energy(sigma->0) = -955.46277033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1080511E+03 (-0.4708260E+02) number of electron 560.0000303 magnetization augmentation part 42.2650119 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01 rms(prec ) = 0.37958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 1.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77461.52856384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.95860815 PAW double counting = 45875.71453994 -45479.08987034 entropy T*S EENTRO = 0.10465200 eigenvalues EBANDS = -5751.51135302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.37491231 eV energy without entropy = -847.47956431 energy(sigma->0) = -847.40979631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5555209E+00 (-0.1477179E+01) number of electron 560.0000300 magnetization augmentation part 41.5769347 magnetization Broyden mixing: rms(total) = 0.14749E+01 rms(broyden)= 0.14746E+01 rms(prec ) = 0.15035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 1.2480 1.3214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77680.05051730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.11116553 PAW double counting = 65451.24820864 -65054.31899373 entropy T*S EENTRO = 0.05077862 eigenvalues EBANDS = -5543.83710799 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81939143 eV energy without entropy = -846.87017005 energy(sigma->0) = -846.83631764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3500887E+00 (-0.1050201E+00) number of electron 560.0000297 magnetization augmentation part 41.7696120 magnetization Broyden mixing: rms(total) = 0.60594E+00 rms(broyden)= 0.60566E+00 rms(prec ) = 0.62900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4791 1.0759 1.0759 2.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77791.14741179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.20321011 PAW double counting = 75857.61869204 -75460.69904610 entropy T*S EENTRO = 0.10181052 eigenvalues EBANDS = -5436.52363234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46930277 eV energy without entropy = -846.57111329 energy(sigma->0) = -846.50323961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4164 total energy-change (2. order) :-0.4713978E-02 (-0.7436724E-01) number of electron 560.0000302 magnetization augmentation part 41.7377976 magnetization Broyden mixing: rms(total) = 0.21882E+00 rms(broyden)= 0.21826E+00 rms(prec ) = 0.23991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 2.5195 1.1100 1.1100 0.6094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77884.03899475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.07019444 PAW double counting = 82293.44761355 -81896.98708888 entropy T*S EENTRO = 0.05163149 eigenvalues EBANDS = -5347.99444738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47401675 eV energy without entropy = -846.52564823 energy(sigma->0) = -846.49122724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.3741237E-01 (-0.3681640E-01) number of electron 560.0000302 magnetization augmentation part 41.6962900 magnetization Broyden mixing: rms(total) = 0.16529E+00 rms(broyden)= 0.16490E+00 rms(prec ) = 0.18118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 2.5123 1.1202 1.1202 0.5221 0.5221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77920.13952461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33643038 PAW double counting = 83388.52608576 -82992.15784670 entropy T*S EENTRO = 0.06191449 eigenvalues EBANDS = -5313.04073849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43660438 eV energy without entropy = -846.49851887 energy(sigma->0) = -846.45724254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3939359E-01 (-0.7001608E-02) number of electron 560.0000301 magnetization augmentation part 41.6916658 magnetization Broyden mixing: rms(total) = 0.12033E+00 rms(broyden)= 0.12026E+00 rms(prec ) = 0.13412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 2.5411 1.1433 1.1433 0.5984 0.6545 0.6545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77925.73307238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38240303 PAW double counting = 83201.13646739 -82804.74582324 entropy T*S EENTRO = 0.06779510 eigenvalues EBANDS = -5307.48205548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39721079 eV energy without entropy = -846.46500589 energy(sigma->0) = -846.41980916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) : 0.2341790E-02 (-0.9910225E-02) number of electron 560.0000301 magnetization augmentation part 41.6887825 magnetization Broyden mixing: rms(total) = 0.11804E+00 rms(broyden)= 0.11766E+00 rms(prec ) = 0.13351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0724 2.5606 1.2706 1.1057 0.8189 0.8189 0.4662 0.4662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77935.61956711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53013186 PAW double counting = 83061.54154072 -82665.12396107 entropy T*S EENTRO = 0.06005001 eigenvalues EBANDS = -5297.76013821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39486900 eV energy without entropy = -846.45491901 energy(sigma->0) = -846.41488567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.2058738E-01 (-0.3632114E-02) number of electron 560.0000302 magnetization augmentation part 41.6865139 magnetization Broyden mixing: rms(total) = 0.76753E-01 rms(broyden)= 0.76321E-01 rms(prec ) = 0.92328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0692 2.5600 1.3907 1.0162 1.0162 1.0876 0.7029 0.3899 0.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77948.37816032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65030193 PAW double counting = 82835.96938930 -82439.51517022 entropy T*S EENTRO = 0.08098815 eigenvalues EBANDS = -5285.15870524 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.37428162 eV energy without entropy = -846.45526977 energy(sigma->0) = -846.40127767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4880817E-02 (-0.3199218E-02) number of electron 560.0000302 magnetization augmentation part 41.6880759 magnetization Broyden mixing: rms(total) = 0.12056E+00 rms(broyden)= 0.11999E+00 rms(prec ) = 0.14100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0415 2.5403 1.5200 1.1480 1.1480 1.0758 0.5610 0.5610 0.4098 0.4098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77958.95420120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71773890 PAW double counting = 82664.99973697 -82268.51618874 entropy T*S EENTRO = 0.08827953 eigenvalues EBANDS = -5274.68184105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36940080 eV energy without entropy = -846.45768033 energy(sigma->0) = -846.39882731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3858 total energy-change (2. order) : 0.1845233E-01 (-0.2393935E-02) number of electron 560.0000300 magnetization augmentation part 41.6864148 magnetization Broyden mixing: rms(total) = 0.68771E-01 rms(broyden)= 0.67703E-01 rms(prec ) = 0.81199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0029 2.5292 1.7975 1.0264 1.0264 0.9954 0.8295 0.4751 0.4751 0.5450 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77972.08977619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76325895 PAW double counting = 82516.05449964 -82119.54596343 entropy T*S EENTRO = 0.10651242 eigenvalues EBANDS = -5261.61655464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35094847 eV energy without entropy = -846.45746089 energy(sigma->0) = -846.38645261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.1329558E-02 (-0.1519156E-02) number of electron 560.0000300 magnetization augmentation part 41.6851575 magnetization Broyden mixing: rms(total) = 0.56424E-01 rms(broyden)= 0.56288E-01 rms(prec ) = 0.65458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 2.5162 2.0296 1.0985 1.0985 1.0285 1.0285 0.6119 0.4607 0.4607 0.3246 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77979.00382759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80535665 PAW double counting = 82449.43962261 -82052.92040422 entropy T*S EENTRO = 0.11002070 eigenvalues EBANDS = -5254.75746185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34961892 eV energy without entropy = -846.45963962 energy(sigma->0) = -846.38629248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.2716077E-02 (-0.6140107E-03) number of electron 560.0000300 magnetization augmentation part 41.6852727 magnetization Broyden mixing: rms(total) = 0.53490E-01 rms(broyden)= 0.53467E-01 rms(prec ) = 0.62919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0097 2.5524 2.0881 1.1685 1.1685 1.0106 1.0106 0.7906 0.5049 0.5049 0.5918 0.3630 0.3630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77988.13394916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85777760 PAW double counting = 82394.68054684 -81998.14907963 entropy T*S EENTRO = 0.11728601 eigenvalues EBANDS = -5245.69655928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34690284 eV energy without entropy = -846.46418885 energy(sigma->0) = -846.38599818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3632179E-02 (-0.9767258E-03) number of electron 560.0000300 magnetization augmentation part 41.6848899 magnetization Broyden mixing: rms(total) = 0.17140E-01 rms(broyden)= 0.16750E-01 rms(prec ) = 0.24019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 2.5361 2.3873 1.2874 1.2874 1.0886 1.0886 0.9541 0.4911 0.4911 0.5774 0.5774 0.3533 0.3533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -77998.59235607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91338692 PAW double counting = 82378.01992503 -81981.47849980 entropy T*S EENTRO = 0.12271329 eigenvalues EBANDS = -5235.30551482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34327066 eV energy without entropy = -846.46598395 energy(sigma->0) = -846.38417509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) :-0.1062901E-02 (-0.5641071E-03) number of electron 560.0000299 magnetization augmentation part 41.6842705 magnetization Broyden mixing: rms(total) = 0.24554E-01 rms(broyden)= 0.24453E-01 rms(prec ) = 0.29454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 2.5436 2.4850 1.5471 1.5471 1.0329 1.0329 0.8922 0.8922 0.4842 0.4842 0.4956 0.4956 0.3458 0.3458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78008.92846305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94676632 PAW double counting = 82340.45608308 -81943.90145828 entropy T*S EENTRO = 0.13148502 eigenvalues EBANDS = -5225.02582144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34433356 eV energy without entropy = -846.47581858 energy(sigma->0) = -846.38816190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.6873417E-03 (-0.5356055E-03) number of electron 560.0000300 magnetization augmentation part 41.6845423 magnetization Broyden mixing: rms(total) = 0.29947E-01 rms(broyden)= 0.29745E-01 rms(prec ) = 0.35479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 2.9840 2.5620 1.5898 1.5898 1.1229 1.1229 0.8639 0.7850 0.7850 0.4858 0.4858 0.4595 0.4595 0.3569 0.3569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78011.95236112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96298959 PAW double counting = 82332.41489370 -81935.85526150 entropy T*S EENTRO = 0.13080873 eigenvalues EBANDS = -5222.02316510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34502090 eV energy without entropy = -846.47582963 energy(sigma->0) = -846.38862381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) :-0.1438868E-02 (-0.5259235E-03) number of electron 560.0000300 magnetization augmentation part 41.6850810 magnetization Broyden mixing: rms(total) = 0.11741E-01 rms(broyden)= 0.11519E-01 rms(prec ) = 0.14641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 2.8018 2.6641 1.7866 1.7866 1.0791 1.0791 1.1140 1.1140 0.7226 0.7226 0.4872 0.4872 0.4446 0.4446 0.3540 0.3540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78022.84502879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98459920 PAW double counting = 82330.65630614 -81934.08651825 entropy T*S EENTRO = 0.13934980 eigenvalues EBANDS = -5211.17224267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34645977 eV energy without entropy = -846.48580957 energy(sigma->0) = -846.39290971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1593741E-02 (-0.2279446E-03) number of electron 560.0000300 magnetization augmentation part 41.6847030 magnetization Broyden mixing: rms(total) = 0.14376E-01 rms(broyden)= 0.14321E-01 rms(prec ) = 0.17151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 2.6346 2.6346 1.9897 1.9897 1.1706 1.1706 1.1151 1.1151 0.7766 0.7766 0.4869 0.4869 0.5280 0.4356 0.4356 0.3538 0.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78026.00347511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99261040 PAW double counting = 82346.28350736 -81949.71532657 entropy T*S EENTRO = 0.14078415 eigenvalues EBANDS = -5208.02322854 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34805351 eV energy without entropy = -846.48883767 energy(sigma->0) = -846.39498156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1005084E-02 (-0.5147845E-04) number of electron 560.0000300 magnetization augmentation part 41.6845898 magnetization Broyden mixing: rms(total) = 0.82558E-02 rms(broyden)= 0.82429E-02 rms(prec ) = 0.10078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 3.5503 2.5901 2.1301 1.4923 1.4923 1.0882 1.0882 1.0629 0.9174 0.9174 0.7046 0.7046 0.4869 0.4869 0.4442 0.4442 0.3537 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78027.95371224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99875207 PAW double counting = 82361.42096525 -81964.85375427 entropy T*S EENTRO = 0.14085010 eigenvalues EBANDS = -5206.07923430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34905860 eV energy without entropy = -846.48990870 energy(sigma->0) = -846.39600863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3678 total energy-change (2. order) :-0.1553113E-02 (-0.6257995E-04) number of electron 560.0000300 magnetization augmentation part 41.6845237 magnetization Broyden mixing: rms(total) = 0.48761E-02 rms(broyden)= 0.48205E-02 rms(prec ) = 0.59639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 4.5757 2.5898 2.1213 1.7974 1.7974 1.1034 1.1034 1.0421 1.0421 0.8601 0.8601 0.4869 0.4869 0.6596 0.6596 0.4455 0.4455 0.3538 0.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78031.73335592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00791793 PAW double counting = 82370.18737188 -81973.61940527 entropy T*S EENTRO = 0.14264967 eigenvalues EBANDS = -5202.31286479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35061171 eV energy without entropy = -846.49326138 energy(sigma->0) = -846.39816160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1257382E-02 (-0.4967850E-04) number of electron 560.0000299 magnetization augmentation part 41.6844078 magnetization Broyden mixing: rms(total) = 0.88584E-02 rms(broyden)= 0.88219E-02 rms(prec ) = 0.11261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 4.6815 2.6680 1.9812 1.9812 1.5213 1.5213 0.9947 0.9947 1.0879 1.0879 0.6763 0.6763 0.7075 0.7075 0.4869 0.4869 0.4468 0.4468 0.3538 0.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78034.26865041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01200056 PAW double counting = 82370.48798206 -81973.92011989 entropy T*S EENTRO = 0.14343954 eigenvalues EBANDS = -5199.78359573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35186909 eV energy without entropy = -846.49530864 energy(sigma->0) = -846.39968227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) :-0.2289326E-03 (-0.3697829E-04) number of electron 560.0000300 magnetization augmentation part 41.6841669 magnetization Broyden mixing: rms(total) = 0.22371E-02 rms(broyden)= 0.21318E-02 rms(prec ) = 0.27562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2025 5.3965 2.6692 2.2445 1.5809 1.5809 1.2227 1.2227 1.2297 0.9551 0.9551 0.9441 0.6912 0.6912 0.6469 0.6469 0.4869 0.4869 0.4468 0.4468 0.3538 0.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78034.24287481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01320218 PAW double counting = 82373.54473595 -81976.97837724 entropy T*S EENTRO = 0.14249639 eigenvalues EBANDS = -5199.80835529 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35209802 eV energy without entropy = -846.49459442 energy(sigma->0) = -846.39959682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4476110E-03 (-0.8588912E-05) number of electron 560.0000300 magnetization augmentation part 41.6841475 magnetization Broyden mixing: rms(total) = 0.22771E-02 rms(broyden)= 0.22729E-02 rms(prec ) = 0.28208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2073 5.4685 2.6683 2.4359 1.7002 1.7002 1.1786 1.1104 1.1104 1.0136 1.0136 0.9558 0.9558 0.6683 0.6683 0.4868 0.4868 0.6699 0.6699 0.4461 0.4461 0.3538 0.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78035.20035879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01432320 PAW double counting = 82376.63755285 -81980.07133747 entropy T*S EENTRO = 0.14279987 eigenvalues EBANDS = -5198.85260009 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35254564 eV energy without entropy = -846.49534551 energy(sigma->0) = -846.40014559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) :-0.1946679E-03 (-0.4113004E-05) number of electron 560.0000300 magnetization augmentation part 41.6841292 magnetization Broyden mixing: rms(total) = 0.20936E-02 rms(broyden)= 0.20784E-02 rms(prec ) = 0.23710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 6.1558 2.9964 2.4970 1.7297 1.7297 1.7971 1.2401 1.2401 1.0347 1.0347 0.8534 0.8534 0.7420 0.7420 0.4868 0.4868 0.6970 0.6970 0.5817 0.3538 0.3538 0.4470 0.4470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78035.34868427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01435942 PAW double counting = 82377.59257812 -81981.02685174 entropy T*S EENTRO = 0.14274791 eigenvalues EBANDS = -5198.70396453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35274030 eV energy without entropy = -846.49548822 energy(sigma->0) = -846.40032294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2175 total energy-change (2. order) :-0.3325703E-03 (-0.2303540E-05) number of electron 560.0000300 magnetization augmentation part 41.6841450 magnetization Broyden mixing: rms(total) = 0.15393E-02 rms(broyden)= 0.15374E-02 rms(prec ) = 0.17668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2966 6.9307 2.9179 2.4472 1.8147 1.8147 1.5543 1.5543 1.1241 1.1241 1.0142 1.0142 0.8670 0.8670 0.8417 0.7000 0.7000 0.4868 0.4868 0.6282 0.6282 0.3538 0.3538 0.4467 0.4467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78035.87102932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01427822 PAW double counting = 82378.10117938 -81981.53617532 entropy T*S EENTRO = 0.14268049 eigenvalues EBANDS = -5198.18108110 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35307287 eV energy without entropy = -846.49575336 energy(sigma->0) = -846.40063304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.6481292E-04 (-0.2253260E-05) number of electron 560.0000300 magnetization augmentation part 41.6841159 magnetization Broyden mixing: rms(total) = 0.11794E-02 rms(broyden)= 0.11594E-02 rms(prec ) = 0.14438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 7.2744 3.2050 2.4563 2.0375 2.0375 1.7189 1.3653 1.3653 1.0282 1.0282 1.0172 1.0172 0.7251 0.7251 0.7709 0.7709 0.8043 0.4868 0.4868 0.6133 0.6133 0.3538 0.3538 0.4466 0.4466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78036.18784150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01508515 PAW double counting = 82377.59909043 -81981.03399418 entropy T*S EENTRO = 0.14288306 eigenvalues EBANDS = -5197.86543543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35313769 eV energy without entropy = -846.49602074 energy(sigma->0) = -846.40076537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.4531093E-04 (-0.1478065E-05) number of electron 560.0000300 magnetization augmentation part 41.6841038 magnetization Broyden mixing: rms(total) = 0.57404E-03 rms(broyden)= 0.56034E-03 rms(prec ) = 0.67685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 7.8539 3.2555 2.4698 2.4159 2.4159 1.5897 1.5897 1.1887 1.1887 0.9701 0.9701 1.0868 1.0868 0.7200 0.7200 0.4868 0.4868 0.7564 0.7564 0.7518 0.6234 0.6234 0.3538 0.3538 0.4466 0.4466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78036.19847621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01530938 PAW double counting = 82377.42031328 -81980.85526319 entropy T*S EENTRO = 0.14281213 eigenvalues EBANDS = -5197.85495318 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35318300 eV energy without entropy = -846.49599513 energy(sigma->0) = -846.40078704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2003752E-04 (-0.4309432E-06) number of electron 560.0000300 magnetization augmentation part 41.6840565 magnetization Broyden mixing: rms(total) = 0.43467E-03 rms(broyden)= 0.43283E-03 rms(prec ) = 0.49909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 7.8551 3.5103 2.5284 2.2868 2.2868 1.6483 1.6483 1.2079 1.2079 0.9946 0.9946 1.0880 1.0880 0.7156 0.7156 0.4868 0.4868 0.7555 0.7555 0.6897 0.6501 0.6501 0.3538 0.3538 0.4466 0.4466 0.5404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78036.26172417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01547012 PAW double counting = 82377.17375054 -81980.60868689 entropy T*S EENTRO = 0.14284837 eigenvalues EBANDS = -5197.79193580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35320304 eV energy without entropy = -846.49605141 energy(sigma->0) = -846.40081916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3930720E-05 (-0.1790307E-06) number of electron 560.0000300 magnetization augmentation part 41.6840565 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46032.25990380 -Hartree energ DENC = -78036.23675869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01531533 PAW double counting = 82377.22396596 -81980.65886861 entropy T*S EENTRO = 0.14279368 eigenvalues EBANDS = -5197.81672943 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35320697 eV energy without entropy = -846.49600065 energy(sigma->0) = -846.40080486 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.1063 2 -90.1204 3 -90.1362 4 -89.9148 5 -89.9454 6 -90.1067 7 -90.2412 8 -90.0407 9 -90.0679 10 -89.7688 11 -89.9145 12 -90.2439 13 -90.1043 14 -90.0727 15 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3.6640 0.00000 284 4.0565 0.00000 285 4.3813 0.00000 286 4.4054 0.00000 287 4.5036 0.00000 288 4.5834 0.00000 289 4.6577 0.00000 290 4.8465 0.00000 291 4.9480 0.00000 292 5.0535 0.00000 293 5.1146 0.00000 294 5.2987 0.00000 295 5.3027 0.00000 296 5.3852 0.00000 297 5.4187 0.00000 298 5.4364 0.00000 299 5.5495 0.00000 300 5.5570 0.00000 301 5.5903 0.00000 302 5.6958 0.00000 303 5.7791 0.00000 304 5.8417 0.00000 305 5.8653 0.00000 306 5.9446 0.00000 307 6.0152 0.00000 308 6.0850 0.00000 309 6.1617 0.00000 310 6.2134 0.00000 311 6.2465 0.00000 312 6.2819 0.00000 313 6.3388 0.00000 314 6.3727 0.00000 315 6.4101 0.00000 316 6.4503 0.00000 317 6.4819 0.00000 318 6.5000 0.00000 319 6.5426 0.00000 320 6.5646 0.00000 321 6.6008 0.00000 322 6.6148 0.00000 323 6.6465 0.00000 324 6.6824 0.00000 325 6.6988 0.00000 326 6.7491 0.00000 327 6.7943 0.00000 328 6.7989 0.00000 329 6.8639 0.00000 330 6.8785 0.00000 331 6.9264 0.00000 332 6.9287 0.00000 333 6.9383 0.00000 334 6.9941 0.00000 335 7.0285 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-.328E-03 0.275E+02 -.381E+01 -.197E+03 -.317E+02 0.126E+01 0.203E+03 0.419E+01 0.259E+01 -.646E+01 0.164E-03 -.215E-05 -.545E-03 -.801E+02 -.499E+02 -.154E+03 0.869E+02 0.549E+02 0.154E+03 -.666E+01 -.506E+01 -.500E+00 0.133E-02 0.830E-03 0.474E-04 -.138E+02 -.150E+02 -.196E+03 0.171E+02 0.149E+02 0.205E+03 -.307E+01 0.820E-02 -.798E+01 -.232E-03 0.550E-04 0.579E-03 0.495E+02 -.680E+02 -.204E+03 -.525E+02 0.724E+02 0.212E+03 0.261E+01 -.397E+01 -.754E+01 -.207E-03 0.817E-05 -.519E-03 ----------------------------------------------------------------------------------------------- -.938E+02 -.783E+02 0.532E+02 0.576E-12 -.469E-12 0.102E-11 0.939E+02 0.783E+02 -.531E+02 -.706E-03 -.859E-03 -.197E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.037467 0.054063 0.013934 3.59852 1.21201 7.19910 -0.069847 -0.054487 0.022381 2.95510 0.87427 14.27866 -0.068364 -0.049125 0.011686 0.93550 3.87752 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15.76006 0.044896 0.016733 0.001746 1.57020 6.32700 14.64473 -0.109767 -0.019637 0.024313 7.00539 4.53593 17.92806 0.117598 -0.111905 0.037501 4.75727 5.71076 17.93170 0.292233 -0.337244 -0.551855 0.96103 1.11568 2.52083 -0.000832 -0.003264 0.004808 1.90207 2.92574 1.70741 0.006735 -0.012099 0.017828 0.89076 5.98822 2.57460 -0.000750 -0.007857 0.010137 2.00258 7.70348 1.66802 0.000854 -0.010104 0.033534 5.72800 0.84158 2.53904 0.001367 -0.012849 -0.012941 6.67070 2.59686 1.68494 0.001089 -0.006026 0.022378 5.73064 5.71084 2.54542 0.005680 -0.006274 0.007337 6.72419 7.44694 1.66909 0.007549 -0.013463 0.029626 5.96324 2.23452 13.17155 0.014788 0.019961 0.003825 0.79275 0.15456 14.49727 0.006654 0.031190 0.037542 7.49959 8.37651 16.30298 0.062387 0.044327 0.076077 1.43510 2.63991 15.78834 -0.002084 0.052964 0.001474 1.08730 5.99836 15.42833 0.056144 0.031484 -0.094522 7.76182 5.14018 17.96891 0.159578 0.035596 -0.040306 5.12276 5.69867 18.82391 0.218936 -0.096766 0.367886 3.64207 6.37539 16.57158 -0.408916 0.468497 0.679336 ----------------------------------------------------------------------------------- total drift: 0.033817 -0.007660 0.050660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.3532069660 eV energy without entropy= -846.4960006479 energy(sigma->0) = -846.40080486 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.501 2.116 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.608 0.935 0.479 2.021 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.987 0.503 2.119 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 0.528 2.154 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 2.037 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 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.461 2.016 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 0.881 0.422 1.900 29 0.623 0.957 0.475 2.055 30 0.623 0.968 0.490 2.080 31 0.607 0.911 0.444 1.961 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 2.975 0.006 4.217 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 4.249 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 4.216 46 1.230 3.006 0.005 4.241 47 1.237 2.961 0.006 4.204 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 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.985 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.007 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 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.988 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 1.241 2.998 0.007 4.247 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 2.954 0.006 4.199 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.007 4.223 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 2.960 0.004 4.192 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.953 0.005 4.196 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 1.239 2.997 0.010 4.246 95 1.227 2.998 0.004 4.230 96 1.246 2.979 0.011 4.236 97 1.245 2.953 0.011 4.209 98 1.245 2.957 0.011 4.213 99 1.243 2.963 0.010 4.216 100 1.246 2.947 0.011 4.204 101 1.249 2.940 0.011 4.200 102 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 0.157 0.006 0.000 0.163 117 0.155 0.007 0.000 0.162 -------------------------------------------------- tot 108.13 239.29 16.09 363.50 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1074.709 User time (sec): 844.574 System time (sec): 230.135 Elapsed time (sec): 1075.479 Maximum memory used (kb): 951696. Average memory used (kb): N/A Minor page faults: 342394 Major page faults: 0 Voluntary context switches: 27791