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 2025.06.30 20:32:29 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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 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 1.67 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 0.320 0.596 0.615- 39 1.62 99 1.63 51 1.64 94 1.66 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 0.840 0.539- 51 1.61 57 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 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 0.353 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 0.817 0.657 0.652- 92 1.63 97 1.64 82 1.66 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 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.545 0.216 0.652- 95 1.60 78 1.62 96 1.64 76 1.67 31 0.609 0.491 0.713- 100 1.57 95 1.61 92 1.62 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 0.305 0.188 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 0.355 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 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.406 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 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 0.376 0.688 0.561- 14 1.61 10 1.64 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 0.373 0.943 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 0.867 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 0.930 0.543 0.678- 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 0.200 0.556- 21 1.64 17 1.64 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 0.917 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 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.663- 30 1.62 3 1.65 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 0.828 0.719 0.586- 28 1.65 24 1.66 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 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.68 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.673 0.572 0.659- 31 1.62 24 1.63 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.613 0.677- 10 1.66 95 0.568 0.335 0.698- 30 1.60 31 1.61 96 0.544 0.274 0.586- 110 0.98 30 1.64 97 0.830 0.781 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.163 0.649 0.624- 114 0.98 10 1.63 100 0.723 0.459 0.759- 115 0.94 31 1.57 101 0.480 0.609 0.775- 116 1.02 102 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 0.614 0.231 0.562- 96 0.98 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.147 0.268 0.674- 98 0.98 114 0.112 0.615 0.657- 99 0.98 115 0.803 0.508 0.768- 100 0.94 116 0.531 0.576 0.810- 101 1.02 117 0.362 0.694 0.717- 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 0.303967840 0.089028660 0.609222410 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341715650 0.349029280 0.536915440 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.320451310 0.595865690 0.615075300 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341302300 0.840473380 0.538833100 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813025700 0.121553230 0.616565010 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833813020 0.353414350 0.536101570 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.816598040 0.657091380 0.652130250 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836697330 0.856020760 0.545000280 0.964682930 0.387977130 0.650692870 0.544672330 0.215736870 0.651888660 0.609362830 0.491003360 0.713199890 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.305176950 0.187876590 0.552681380 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.355206580 0.439938560 0.595256410 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193524090 0.406196300 0.514207730 0.262802610 0.072679470 0.356440280 0.151252770 0.073756950 0.637088810 0.009476160 0.147120430 0.336272340 0.896323740 0.230679180 0.657804790 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.375554770 0.687983760 0.561128020 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373229490 0.943471930 0.591888710 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182490710 0.866608900 0.519712420 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.930321500 0.543114970 0.677531020 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782189780 0.200298310 0.555878250 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917022870 0.429337930 0.586219720 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701550100 0.436555740 0.514652310 0.754273190 0.099930330 0.359976310 0.668030500 0.096538190 0.651220690 0.503729170 0.188385610 0.338070050 0.394686720 0.148993910 0.662937150 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.828204230 0.718705680 0.586348020 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885819360 0.978241300 0.593444410 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689059690 0.907960380 0.519379810 0.771688900 0.624455430 0.359925960 0.673262020 0.572055430 0.659170500 0.515654500 0.683876040 0.334365410 0.401522510 0.612559580 0.677014170 0.568263650 0.334986430 0.697977280 0.543514860 0.273630090 0.585984900 0.830314110 0.780827210 0.698980800 0.120844720 0.365420760 0.672496030 0.162776650 0.648652530 0.623727160 0.722847120 0.459215830 0.758842310 0.480343450 0.609078870 0.774746730 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 0.614117490 0.230897280 0.561913550 0.081534780 0.016735740 0.618697550 0.769107700 0.859065030 0.695136970 0.146861430 0.268284240 0.673582980 0.112373090 0.615315240 0.656914680 0.802895100 0.507888430 0.767815610 0.530798160 0.576042720 0.810267490 0.362238880 0.693833160 0.717099400 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 0.30396784 0.08902866 0.60922241 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34171565 0.34902928 0.53691544 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32045131 0.59586569 0.61507530 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34130230 0.84047338 0.53883310 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81302570 0.12155323 0.61656501 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83381302 0.35341435 0.53610157 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81659804 0.65709138 0.65213025 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83669733 0.85602076 0.54500028 0.96468293 0.38797713 0.65069287 0.54467233 0.21573687 0.65188866 0.60936283 0.49100336 0.71319989 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30517695 0.18787659 0.55268138 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35520658 0.43993856 0.59525641 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19352409 0.40619630 0.51420773 0.26280261 0.07267947 0.35644028 0.15125277 0.07375695 0.63708881 0.00947616 0.14712043 0.33627234 0.89632374 0.23067918 0.65780479 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37555477 0.68798376 0.56112802 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37322949 0.94347193 0.59188871 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18249071 0.86660890 0.51971242 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.93032150 0.54311497 0.67753102 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78218978 0.20029831 0.55587825 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91702287 0.42933793 0.58621972 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70155010 0.43655574 0.51465231 0.75427319 0.09993033 0.35997631 0.66803050 0.09653819 0.65122069 0.50372917 0.18838561 0.33807005 0.39468672 0.14899391 0.66293715 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82820423 0.71870568 0.58634802 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88581936 0.97824130 0.59344441 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68905969 0.90796038 0.51937981 0.77168890 0.62445543 0.35992596 0.67326202 0.57205543 0.65917050 0.51565450 0.68387604 0.33436541 0.40152251 0.61255958 0.67701417 0.56826365 0.33498643 0.69797728 0.54351486 0.27363009 0.58598490 0.83031411 0.78082721 0.69898080 0.12084472 0.36542076 0.67249603 0.16277665 0.64865253 0.62372716 0.72284712 0.45921583 0.75884231 0.48034345 0.60907887 0.77474673 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 0.61411749 0.23089728 0.56191355 0.08153478 0.01673574 0.61869755 0.76910770 0.85906503 0.69513697 0.14686143 0.26828424 0.67358298 0.11237309 0.61531524 0.65691468 0.80289510 0.50788843 0.76781561 0.53079816 0.57604272 0.81026749 0.36223888 0.69383316 0.71709940 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96195990 0.86752375 14.27266767 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32978664 3.40105299 12.57868312 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.12258011 5.80630596 14.40978730 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32575883 8.18984157 12.62360944 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92238259 1.18445357 14.44468775 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12494089 3.44378252 12.55961603 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.95719261 6.40290868 15.27789882 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15304653 8.34134021 12.76809216 9.40017917 3.78057331 15.24422434 5.30746148 2.10220910 15.27223892 5.93782641 4.78449386 16.70861880 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.97374186 1.83072961 12.94804251 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.46124658 4.28690211 13.94547669 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88576066 3.95810673 12.04669415 2.56083273 0.70821201 8.35056882 1.47385539 0.71871132 14.92551277 0.09233874 1.43358855 7.87808077 8.73406535 2.24781175 15.41084012 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.65952586 6.70393391 13.14592769 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.63686758 9.19349240 13.86657929 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77824788 8.44451444 12.17565627 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.06535040 5.29228606 15.87297993 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62190752 1.95177083 13.02293776 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.93576429 4.18360618 13.73376801 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83612867 4.25393883 12.05710963 7.34987933 0.97375311 8.43340980 6.50950296 0.94069902 15.25658993 4.90849823 1.83568967 7.92019695 3.84595370 1.45184434 15.53107941 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.07028704 7.00329813 13.73677378 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63170731 9.53229626 13.90302574 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71441812 8.84745649 12.16786399 7.51958358 6.08489354 8.43223021 6.56048057 5.57429117 15.44283554 5.02470246 6.66390697 7.83340583 3.91256382 5.96897657 15.86087133 5.53734285 3.26421497 16.35198836 5.29618272 2.66633916 13.72826672 8.09084639 7.60863020 16.37549851 1.17754962 3.56077682 15.75502179 1.58614777 6.32067782 14.61248031 7.04365365 4.47474600 17.77791481 4.68062029 5.93505941 18.15051847 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 5.98415734 2.24993698 13.16433084 0.79450099 0.16307841 14.49464822 7.49443154 8.37100455 16.28544649 1.43106477 2.61424749 15.78048651 1.09499935 5.99582860 15.38998691 7.82366678 4.94902739 17.98813841 5.17226713 5.61314460 18.98268747 3.52977156 6.76093234 16.79997527 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4229847E+04 (-0.2385402E+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 = 46083.34928196 -Hartree energ DENC = -76202.23773949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.09661193 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02081202 eigenvalues EBANDS = -1923.44231953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.84656329 eV energy without entropy = 4229.82575127 energy(sigma->0) = 4229.83962595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4651644E+04 (-0.4550890E+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 = 46083.34928196 -Hartree energ DENC = -76202.23773949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.09661193 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01334072 eigenvalues EBANDS = -6575.07883654 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.79742502 eV energy without entropy = -421.81076573 energy(sigma->0) = -421.80187192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5177596E+03 (-0.5154168E+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 = 46083.34928196 -Hartree energ DENC = -76202.23773949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.09661193 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160829 eigenvalues EBANDS = -7092.83666952 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -939.55699042 eV energy without entropy = -939.56859871 energy(sigma->0) = -939.56085985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1250808E+02 (-0.1246056E+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 = 46083.34928196 -Hartree energ DENC = -76202.23773949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.09661193 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -7105.34473908 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.06507209 eV energy without entropy = -952.07666827 energy(sigma->0) = -952.06893748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4139387E+00 (-0.4133787E+00) number of electron 560.0000329 magnetization augmentation part 51.8546182 magnetization Broyden mixing: rms(total) = 0.81282E+01 rms(broyden)= 0.81227E+01 rms(prec ) = 0.84414E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -76202.23773949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.09661193 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159616 eigenvalues EBANDS = -7105.75867774 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.47901078 eV energy without entropy = -952.49060693 energy(sigma->0) = -952.48287616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082549E+03 (-0.4720385E+02) number of electron 560.0000277 magnetization augmentation part 42.1414537 magnetization Broyden mixing: rms(total) = 0.37730E+01 rms(broyden)= 0.37707E+01 rms(prec ) = 0.38061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 1.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -77514.62805242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.94920144 PAW double counting = 45872.12779462 -45475.45803008 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -5745.29311082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.22414836 eV energy without entropy = -844.23574431 energy(sigma->0) = -844.22801368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.5299974E+00 (-0.1451180E+01) number of electron 560.0000275 magnetization augmentation part 41.5176796 magnetization Broyden mixing: rms(total) = 0.14639E+01 rms(broyden)= 0.14637E+01 rms(prec ) = 0.14923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 1.2717 1.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -77721.91163312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.59108711 PAW double counting = 65379.76350454 -64982.66907611 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5548.54608218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.69415100 eV energy without entropy = -843.70574682 energy(sigma->0) = -843.69801627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3542136E+00 (-0.9473920E-01) number of electron 560.0000276 magnetization augmentation part 41.6921566 magnetization Broyden mixing: rms(total) = 0.60280E+00 rms(broyden)= 0.60279E+00 rms(prec ) = 0.62036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 1.0818 1.0818 2.4832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -77825.34252797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.68345915 PAW double counting = 75423.53263868 -75026.54082592 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5448.75073009 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.33993738 eV energy without entropy = -843.35153320 energy(sigma->0) = -843.34380266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.5448808E-01 (-0.4202496E-01) number of electron 560.0000276 magnetization augmentation part 41.6427488 magnetization Broyden mixing: rms(total) = 0.88212E-01 rms(broyden)= 0.88166E-01 rms(prec ) = 0.10042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.5160 1.3109 1.0284 1.0284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -77951.90881809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.31092453 PAW double counting = 83201.12359380 -82804.62109076 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5327.26810753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28544930 eV energy without entropy = -843.29704512 energy(sigma->0) = -843.28931457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.2779061E-02 (-0.6548874E-02) number of electron 560.0000276 magnetization augmentation part 41.5955047 magnetization Broyden mixing: rms(total) = 0.59056E-01 rms(broyden)= 0.59028E-01 rms(prec ) = 0.69190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 2.5572 1.6575 1.0166 1.0166 0.7605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -77978.31902982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.96579710 PAW double counting = 82890.38609945 -82493.87599612 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5301.51758962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28267024 eV energy without entropy = -843.29426606 energy(sigma->0) = -843.28653551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.4821917E-02 (-0.8560150E-03) number of electron 560.0000276 magnetization augmentation part 41.6060991 magnetization Broyden mixing: rms(total) = 0.30997E-01 rms(broyden)= 0.30993E-01 rms(prec ) = 0.41964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 2.5344 2.1708 1.0061 1.0061 1.0183 1.0183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -77994.28807284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13546917 PAW double counting = 82640.74492068 -82244.13813081 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5285.81008329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.27784832 eV energy without entropy = -843.28944414 energy(sigma->0) = -843.28171359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3728091E-02 (-0.5147978E-03) number of electron 560.0000276 magnetization augmentation part 41.6056177 magnetization Broyden mixing: rms(total) = 0.12118E-01 rms(broyden)= 0.12109E-01 rms(prec ) = 0.23473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5277 3.0213 2.5082 1.1666 1.1666 0.9033 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78012.41641687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.27679839 PAW double counting = 82355.32415400 -81958.65898072 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5267.87772380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.27412023 eV energy without entropy = -843.28571605 energy(sigma->0) = -843.27798550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3580990E-03 (-0.4655294E-03) number of electron 560.0000276 magnetization augmentation part 41.6101993 magnetization Broyden mixing: rms(total) = 0.13438E-01 rms(broyden)= 0.13432E-01 rms(prec ) = 0.18286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 3.0734 2.5521 1.5280 1.1341 1.1341 1.0177 1.0177 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78031.10786873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37836355 PAW double counting = 82224.75497828 -81828.03383483 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5249.34416537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.27447833 eV energy without entropy = -843.28607415 energy(sigma->0) = -843.27834360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4393673E-02 (-0.3411723E-03) number of electron 560.0000276 magnetization augmentation part 41.6094371 magnetization Broyden mixing: rms(total) = 0.79599E-02 rms(broyden)= 0.79485E-02 rms(prec ) = 0.11073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 3.2767 2.5410 1.9072 1.0396 1.0396 1.0089 1.0089 1.0092 0.8605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78042.13349711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.40432567 PAW double counting = 82306.47921543 -81909.76711165 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5238.33985312 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.27887200 eV energy without entropy = -843.29046782 energy(sigma->0) = -843.28273727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3270479E-02 (-0.6470633E-04) number of electron 560.0000276 magnetization augmentation part 41.6069432 magnetization Broyden mixing: rms(total) = 0.39968E-02 rms(broyden)= 0.39937E-02 rms(prec ) = 0.62223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7125 4.7027 2.7821 2.4314 1.1045 1.1045 1.0914 1.0914 0.9098 0.9538 0.9538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78049.14376245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.43785772 PAW double counting = 82350.37714556 -81953.67140959 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5231.36002249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28214248 eV energy without entropy = -843.29373830 energy(sigma->0) = -843.28600775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2980215E-02 (-0.4968006E-04) number of electron 560.0000276 magnetization augmentation part 41.6063774 magnetization Broyden mixing: rms(total) = 0.30745E-02 rms(broyden)= 0.30719E-02 rms(prec ) = 0.38657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7670 5.7231 2.8142 2.4856 1.1145 1.1145 1.1856 1.1856 1.0316 1.0316 0.8754 0.8754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78055.37438835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44774482 PAW double counting = 82375.89739074 -81979.19368078 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5225.14023788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28512269 eV energy without entropy = -843.29671851 energy(sigma->0) = -843.28898797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1189647E-02 (-0.1518379E-04) number of electron 560.0000276 magnetization augmentation part 41.6062729 magnetization Broyden mixing: rms(total) = 0.23565E-02 rms(broyden)= 0.23554E-02 rms(prec ) = 0.28283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 5.9061 2.8215 2.4572 1.6431 1.1747 1.1747 1.0299 1.0299 1.0565 0.9066 0.7276 0.7276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78056.90655039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44837868 PAW double counting = 82373.18609638 -81976.48260214 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5223.60968363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28631234 eV energy without entropy = -843.29790816 energy(sigma->0) = -843.29017761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2778 total energy-change (2. order) :-0.8349054E-03 (-0.4405594E-05) number of electron 560.0000276 magnetization augmentation part 41.6066798 magnetization Broyden mixing: rms(total) = 0.14064E-02 rms(broyden)= 0.14058E-02 rms(prec ) = 0.17487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8489 6.8428 3.1306 2.5892 2.3342 1.0232 1.0232 1.2405 1.0515 1.0515 0.9753 0.9753 0.8994 0.8994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78057.34889746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44228634 PAW double counting = 82359.87208270 -81963.16693289 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5223.16373470 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28714725 eV energy without entropy = -843.29874307 energy(sigma->0) = -843.29101252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.5833340E-03 (-0.3375006E-05) number of electron 560.0000276 magnetization augmentation part 41.6069201 magnetization Broyden mixing: rms(total) = 0.59248E-03 rms(broyden)= 0.59175E-03 rms(prec ) = 0.75778E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8971 7.6267 3.6014 2.6552 2.4533 1.0806 1.0806 1.2058 1.0708 1.0708 1.0795 0.9223 0.9223 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78057.86911079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.43964527 PAW double counting = 82357.76750085 -81961.06197812 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5222.64183656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28773058 eV energy without entropy = -843.29932640 energy(sigma->0) = -843.29159585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.1408295E-03 (-0.2759527E-05) number of electron 560.0000276 magnetization augmentation part 41.6068339 magnetization Broyden mixing: rms(total) = 0.67038E-03 rms(broyden)= 0.66957E-03 rms(prec ) = 0.73166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8370 7.7110 3.6511 2.7227 2.4350 1.2787 1.1821 1.1821 1.0009 1.0009 1.0596 0.9814 0.9360 0.9360 0.7388 0.7388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78057.98486249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44051958 PAW double counting = 82356.96568102 -81960.26025825 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5222.52700003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28787141 eV energy without entropy = -843.29946723 energy(sigma->0) = -843.29173668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3195940E-04 (-0.4167743E-06) number of electron 560.0000276 magnetization augmentation part 41.6067931 magnetization Broyden mixing: rms(total) = 0.57626E-03 rms(broyden)= 0.57622E-03 rms(prec ) = 0.61987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8418 7.7415 3.6742 2.8003 2.4214 1.7693 0.9958 0.9958 1.1909 1.1909 1.1305 0.9595 0.8586 0.9813 0.9813 0.8885 0.8885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78057.98284224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44169168 PAW double counting = 82357.57348005 -81960.86767322 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5222.53060840 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28790337 eV energy without entropy = -843.29949919 energy(sigma->0) = -843.29176864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2685809E-04 (-0.2157550E-06) number of electron 560.0000276 magnetization augmentation part 41.6067914 magnetization Broyden mixing: rms(total) = 0.26358E-03 rms(broyden)= 0.26350E-03 rms(prec ) = 0.29442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9032 7.8723 4.5730 2.9049 2.5298 2.3085 1.3147 1.0201 1.0201 1.1153 1.1153 1.0613 1.0613 0.9288 0.8914 0.8914 0.8730 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78057.97253080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44203985 PAW double counting = 82358.15781506 -81961.45162790 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5222.54167521 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28793023 eV energy without entropy = -843.29952605 energy(sigma->0) = -843.29179550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1299474E-04 (-0.2188069E-06) number of electron 560.0000276 magnetization augmentation part 41.6067586 magnetization Broyden mixing: rms(total) = 0.14401E-03 rms(broyden)= 0.14376E-03 rms(prec ) = 0.16054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8848 7.8579 4.7475 2.9002 2.6356 2.3735 1.4827 1.0395 1.0395 1.1138 1.1138 1.0828 1.0828 1.0044 1.0044 0.8842 0.8842 0.8393 0.8393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78057.98258748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44246445 PAW double counting = 82358.42303441 -81961.71676631 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5222.53213706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28794322 eV energy without entropy = -843.29953904 energy(sigma->0) = -843.29180850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1684741E-05 (-0.5192638E-07) number of electron 560.0000276 magnetization augmentation part 41.6067586 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46083.34928196 -Hartree energ DENC = -78057.99841329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.44268964 PAW double counting = 82358.40621797 -81961.70008888 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5222.51639911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.28794491 eV energy without entropy = -843.29954073 energy(sigma->0) = -843.29181018 -------------------------------------------------------------------------------------------------------- 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 -90.2356 2 -90.2652 3 -90.1343 4 -89.9921 5 -90.0022 6 -90.2243 7 -90.2838 8 -90.1384 9 -90.2145 10 -89.6728 11 -89.9680 12 -90.3194 13 -90.2125 14 -90.0881 15 -90.3771 16 -90.2448 17 -91.0374 18 -90.0050 19 -90.2942 20 -90.1947 21 -90.3282 22 -90.1743 23 -90.1461 24 -90.6133 25 -89.9860 26 -90.4598 27 -90.1907 28 -91.1314 29 -90.6940 30 -90.4724 31 -90.6276 32 -75.4974 33 -76.2104 34 -76.1357 35 -75.9436 36 -76.5115 37 -76.0421 38 -76.1314 39 -75.7085 40 -76.0818 41 -76.1700 42 -76.0899 43 -75.6822 44 -76.1402 45 -76.2298 46 -76.1446 47 -76.5858 48 -75.5249 49 -75.9422 50 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1.06302 8.73520 3.43736 0.005650 -0.004710 0.026478 0.81718 8.54004 10.86348 0.297574 -0.109269 -0.009126 3.46113 8.49872 5.35635 -0.012910 -0.034470 -0.025351 3.32576 8.18984 12.62361 -0.019204 0.039656 0.048475 6.04509 1.69179 9.06343 0.024857 -0.054863 -0.143583 8.42924 0.96791 7.22369 0.070465 -0.026935 -0.038993 7.92238 1.18445 14.44469 -0.009602 0.030581 0.042190 5.77098 3.59982 3.48316 0.046011 -0.007805 0.054574 5.80366 4.14238 10.80307 -0.258611 0.826761 -0.186517 8.20936 3.39079 5.37960 0.028718 0.036501 -0.022689 8.12494 3.44378 12.55962 -0.023970 -0.006569 0.012298 6.11699 6.61877 9.02632 -0.065481 -0.058055 0.165687 8.49158 5.89577 7.15046 0.044856 0.029237 0.073979 7.95719 6.40291 15.27790 0.208607 0.118132 -0.011860 5.84218 8.47711 3.46119 0.040553 0.000125 0.059003 5.70641 9.01642 10.85556 0.322687 -0.665400 0.640961 8.30775 8.28976 5.30811 -0.000693 0.014807 -0.043077 8.15305 8.34134 12.76809 0.009663 0.031254 -0.002676 9.40018 3.78057 15.24422 0.058663 0.002461 -0.098210 5.30746 2.10221 15.27224 -0.139473 -0.294208 -0.208861 5.93783 4.78449 16.70862 -3.319048 2.424576 1.436096 0.65333 0.17188 2.42458 -0.011660 -0.009310 -0.004609 0.74994 0.30361 10.27605 -0.128355 0.029569 -0.115442 2.89341 2.36961 6.29161 0.001080 0.024740 0.005949 2.97374 1.83073 12.94804 0.010821 -0.012276 -0.026660 1.46045 2.64167 2.52413 0.006755 0.032784 -0.013722 1.47769 2.71859 9.72552 -0.024053 -0.153872 -0.110626 4.03057 4.79419 6.27937 0.020604 -0.088250 -0.033618 3.46125 4.28690 13.94548 0.047939 0.207173 0.170878 4.48867 3.03385 4.31613 0.036524 -0.020342 -0.019691 4.32554 3.67707 11.26406 -0.460488 -0.677808 1.297852 2.12600 4.26732 4.55778 -0.049460 0.021245 -0.010136 1.88576 3.95811 12.04669 -0.003650 0.021877 -0.031441 2.56083 0.70821 8.35057 0.040826 -0.003132 -0.045683 1.47386 0.71871 14.92551 -0.012013 0.010662 0.015233 0.09234 1.43359 7.87808 -0.043036 0.024069 -0.059228 8.73407 2.24781 15.41084 -0.038546 0.065759 0.048182 0.45069 5.09392 2.57366 -0.008657 -0.003901 0.002687 0.64666 5.15975 10.10701 -0.234390 0.140946 -0.416073 2.96019 7.25541 6.28748 -0.016427 0.062519 -0.036354 3.65953 6.70393 13.14593 0.020067 -0.103542 0.011137 1.57142 7.45479 2.50207 0.002292 -0.010227 -0.006630 1.35941 7.60751 9.65855 -0.030836 0.099059 0.009180 4.06550 9.69238 6.28906 0.022150 -0.043812 -0.007766 3.63687 9.19349 13.86658 0.010006 0.001581 -0.025075 4.59993 7.91068 4.35144 0.027400 0.002289 -0.002828 4.24174 8.50351 11.33393 0.389438 0.215407 -0.426882 2.23129 9.13437 4.50555 -0.034812 0.023365 -0.003245 1.77825 8.44451 12.17566 -0.023024 0.006875 -0.024605 2.65578 5.64968 8.40041 0.061585 0.022117 -0.090532 0.23574 6.28246 7.66394 -0.022239 0.058238 -0.093577 9.06535 5.29229 15.87298 -0.000003 -0.080241 0.160830 5.39286 9.64919 2.45196 0.009478 -0.013667 -0.011871 5.56414 0.80571 10.34677 0.095492 -0.035752 0.205413 7.92117 1.92295 6.01240 -0.027026 0.038305 0.011290 7.62191 1.95177 13.02294 0.023441 -0.000552 -0.014817 6.29447 2.33133 2.54012 -0.011762 0.015083 -0.011698 6.37552 3.18754 9.61375 0.075253 -0.067375 0.153497 8.52188 4.35878 6.64657 -0.007119 -0.103234 -0.063743 8.93576 4.18361 13.73377 -0.027651 -0.008080 -0.068985 9.45771 3.23266 4.35854 0.069470 -0.026768 -0.029753 9.17844 3.20512 11.41567 1.139443 -0.306259 -1.805851 6.93539 3.97313 4.56129 -0.059916 0.015950 -0.016332 6.83613 4.25394 12.05711 -0.012126 0.017395 -0.024694 7.34988 0.97375 8.43341 -0.073710 0.022996 0.046208 6.50950 0.94070 15.25659 0.033681 -0.004540 0.013455 4.90850 1.83569 7.92020 0.051263 0.011040 0.050599 3.84595 1.45184 15.53108 -0.117685 -0.097896 -0.014309 5.35614 4.78866 2.48025 -0.005896 0.005073 -0.033362 5.68422 5.66589 10.26642 -0.171714 0.057032 -0.351286 8.00619 6.80270 5.89388 -0.030129 0.049510 -0.025268 8.07029 7.00330 13.73677 -0.011227 0.017743 -0.099617 6.33458 7.19421 2.52223 0.007655 0.008713 -0.008922 6.27448 8.11851 9.63065 0.001484 0.098520 -0.091465 8.62408 9.22829 6.60010 0.010737 -0.042848 -0.012121 8.63171 9.53230 13.90303 -0.000934 -0.002035 -0.009420 9.55504 8.15649 4.28762 0.073681 -0.023783 -0.014733 9.08290 8.09782 11.38952 -0.808271 0.251815 1.767835 7.03777 8.88650 4.49301 -0.074667 0.046304 -0.033071 6.71442 8.84746 12.16786 -0.006241 -0.001902 -0.022597 7.51958 6.08489 8.43223 -0.008529 -0.012628 -0.037456 6.56048 5.57429 15.44284 -0.384151 0.356401 -0.701061 5.02470 6.66391 7.83341 -0.015699 0.018105 -0.076667 3.91256 5.96898 15.86087 -1.311768 2.702606 2.596008 5.53734 3.26421 16.35199 -0.661434 -0.044451 -0.170776 5.29618 2.66634 13.72827 0.019086 0.062472 -0.104652 8.09085 7.60863 16.37550 0.014353 0.038693 0.025346 1.17755 3.56078 15.75502 0.037390 -0.018514 0.006955 1.58615 6.32068 14.61248 -0.168440 0.028303 -0.138573 7.04365 4.47475 17.77791 0.620854 -1.373030 1.690266 4.68062 5.93506 18.15052 2.737312 -2.329161 -0.593041 0.96103 1.11568 2.52083 0.002645 -0.016456 -0.007658 1.90207 2.92574 1.70741 0.007938 -0.015429 0.004708 0.89076 5.98822 2.57460 0.009233 0.005899 -0.002977 2.00258 7.70348 1.66802 0.000647 -0.012196 0.018488 5.72800 0.84158 2.53904 0.004370 -0.013489 -0.022855 6.67070 2.59686 1.68494 0.001955 -0.011106 0.009224 5.73064 5.71084 2.54542 0.014132 0.016088 -0.003946 6.72419 7.44694 1.66909 0.006350 -0.016989 0.013850 5.98416 2.24994 13.16433 0.028297 -0.016745 -0.017149 0.79450 0.16308 14.49465 0.008255 -0.004124 -0.000305 7.49443 8.37100 16.28545 -0.006736 -0.008264 0.033870 1.43106 2.61425 15.78049 0.021340 -0.004198 0.004374 1.09500 5.99583 15.38999 -0.009310 0.011632 0.036729 7.82367 4.94903 17.98814 1.268153 1.088358 0.312681 5.17227 5.61314 18.98269 -0.945580 0.750072 -1.260075 3.52977 6.76093 16.79998 1.938818 -3.723622 -3.661753 ----------------------------------------------------------------------------------- total drift: -0.002171 -0.024214 0.052682 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -843.2879449073 eV energy without entropy= -843.2995407266 energy(sigma->0) = -843.29181018 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.985 0.502 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.474 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.975 0.488 2.092 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.627 0.997 0.526 2.150 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.468 2.031 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.894 0.434 1.927 29 0.623 0.953 0.471 2.047 30 0.628 0.984 0.504 2.116 31 0.619 0.908 0.441 1.967 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 2.996 0.006 4.238 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.990 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.953 0.006 4.201 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.953 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.970 0.004 4.203 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.987 0.007 4.233 93 1.231 3.007 0.005 4.242 94 1.249 2.848 0.005 4.102 95 1.232 3.009 0.005 4.246 96 1.246 2.983 0.011 4.239 97 1.243 2.956 0.011 4.210 98 1.247 2.956 0.011 4.214 99 1.244 2.964 0.010 4.218 100 1.239 3.022 0.011 4.272 101 1.268 2.782 0.007 4.058 102 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.161 0.007 0.001 0.169 116 0.146 0.005 0.000 0.151 117 0.090 0.001 0.000 0.091 -------------------------------------------------- tot 108.11 239.10 16.08 363.29 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1064.658 User time (sec): 869.994 System time (sec): 194.664 Elapsed time (sec): 1064.794 Maximum memory used (kb): 941896. Average memory used (kb): N/A Minor page faults: 313189 Major page faults: 0 Voluntary context switches: 22638