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 22:13:06 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 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.349 0.537- 43 1.64 39 1.65 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 0.321 0.597 0.616- 39 1.63 99 1.64 51 1.65 94 1.71 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 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- 97 1.63 92 1.65 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 0.544 0.215 0.651- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.591 0.503 0.714- 92 1.69 95 1.70 100 1.74 101 2.00 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 0.356 0.441 0.596- 10 1.63 7 1.65 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 0.073 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 0.687 0.561- 14 1.62 10 1.65 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 0.944 0.592- 3 1.62 14 1.62 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 0.183 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 0.929 0.542 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 0.783 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 0.394 0.149 0.663- 30 1.62 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 0.829 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 0.671 0.574 0.657- 24 1.65 31 1.69 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.397 0.623 0.681- 117 0.95 10 1.71 95 0.565 0.336 0.697- 30 1.61 31 1.70 96 0.543 0.273 0.585- 110 0.98 30 1.65 97 0.830 0.781 0.699- 112 0.97 24 1.63 98 0.121 0.365 0.673- 113 0.98 29 1.62 99 0.163 0.648 0.624- 114 0.98 10 1.64 100 0.719 0.458 0.762- 115 1.00 31 1.74 101 0.480 0.607 0.771- 116 1.08 31 2.00 102 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 0.230 0.562- 96 0.98 111 0.082 0.016 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 0.113 0.615 0.657- 99 0.98 115 0.804 0.515 0.769- 100 1.00 116 0.528 0.580 0.811- 101 1.08 117 0.369 0.678 0.713- 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 0.303847950 0.088966660 0.609217030 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341852070 0.348788200 0.536926170 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.321356150 0.596662190 0.616379690 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341545610 0.840526200 0.538930030 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813108120 0.121669620 0.616656170 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.834028990 0.353325400 0.536113100 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.817382700 0.657381450 0.651994880 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.837076670 0.856092870 0.544967480 0.964899600 0.387847050 0.650564330 0.544027080 0.214687330 0.651313990 0.591400770 0.503113680 0.714305290 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.304755350 0.187720250 0.552590460 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.355732170 0.440753560 0.595597930 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193916660 0.406368820 0.514087220 0.262802610 0.072679470 0.356440280 0.151268270 0.073432280 0.637163640 0.009476160 0.147120430 0.336272340 0.896243060 0.230839700 0.657938200 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.375886900 0.687479320 0.561430070 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373560920 0.943578080 0.591797460 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182729480 0.866356770 0.519653080 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.929472340 0.542195790 0.677953170 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782517730 0.200294560 0.555874010 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917454770 0.429144910 0.586067660 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701815390 0.436521610 0.514582440 0.754273190 0.099930330 0.359976310 0.668147030 0.096670460 0.651198030 0.503729170 0.188385610 0.338070050 0.394044660 0.148727650 0.662817030 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.829015970 0.718682070 0.586071060 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885892500 0.978199010 0.593444960 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689327740 0.907792670 0.519311160 0.771688900 0.624455430 0.359925960 0.670770110 0.574101710 0.657341710 0.515654500 0.683876040 0.334365410 0.396560740 0.622545460 0.681405580 0.565270500 0.335977750 0.697183190 0.543298460 0.273173920 0.585408170 0.830205640 0.780741420 0.698981410 0.121034460 0.365465150 0.672622300 0.162571020 0.648325310 0.623866460 0.719429390 0.458356410 0.762322950 0.480029730 0.607425320 0.771405360 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 0.614309030 0.230358360 0.561601260 0.081603910 0.016376060 0.618760910 0.768883280 0.858770070 0.695135800 0.147187220 0.268443820 0.673779820 0.113376380 0.615010640 0.657498590 0.803611890 0.514718280 0.768861960 0.527815860 0.579561630 0.811216430 0.368852940 0.678056460 0.712764580 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 0.30384795 0.08896666 0.60921703 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34185207 0.34878820 0.53692617 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32135615 0.59666219 0.61637969 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34154561 0.84052620 0.53893003 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81310812 0.12166962 0.61665617 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83402899 0.35332540 0.53611310 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81738270 0.65738145 0.65199488 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83707667 0.85609287 0.54496748 0.96489960 0.38784705 0.65056433 0.54402708 0.21468733 0.65131399 0.59140077 0.50311368 0.71430529 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30475535 0.18772025 0.55259046 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35573217 0.44075356 0.59559793 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19391666 0.40636882 0.51408722 0.26280261 0.07267947 0.35644028 0.15126827 0.07343228 0.63716364 0.00947616 0.14712043 0.33627234 0.89624306 0.23083970 0.65793820 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37588690 0.68747932 0.56143007 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37356092 0.94357808 0.59179746 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18272948 0.86635677 0.51965308 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92947234 0.54219579 0.67795317 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78251773 0.20029456 0.55587401 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91745477 0.42914491 0.58606766 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70181539 0.43652161 0.51458244 0.75427319 0.09993033 0.35997631 0.66814703 0.09667046 0.65119803 0.50372917 0.18838561 0.33807005 0.39404466 0.14872765 0.66281703 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82901597 0.71868207 0.58607106 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88589250 0.97819901 0.59344496 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68932774 0.90779267 0.51931116 0.77168890 0.62445543 0.35992596 0.67077011 0.57410171 0.65734171 0.51565450 0.68387604 0.33436541 0.39656074 0.62254546 0.68140558 0.56527050 0.33597775 0.69718319 0.54329846 0.27317392 0.58540817 0.83020564 0.78074142 0.69898141 0.12103446 0.36546515 0.67262230 0.16257102 0.64832531 0.62386646 0.71942939 0.45835641 0.76232295 0.48002973 0.60742532 0.77140536 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 0.61430903 0.23035836 0.56160126 0.08160391 0.01637606 0.61876091 0.76888328 0.85877007 0.69513580 0.14718722 0.26844382 0.67377982 0.11337638 0.61501064 0.65749859 0.80361189 0.51471828 0.76886196 0.52781586 0.57956163 0.81121643 0.36885294 0.67805646 0.71276458 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96079166 0.86691960 14.27254163 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33111596 3.39870383 12.57893449 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.13139716 5.81406731 14.44034614 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32812972 8.19035626 12.62588029 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92318572 1.18558771 14.44682342 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12704537 3.44291576 12.55988615 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.96483859 6.40573521 15.27472741 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15674294 8.34204287 12.76732373 9.40229047 3.77930577 15.24121294 5.30117396 2.09198204 15.25877574 5.76279835 4.90250069 16.73451576 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96963365 1.82920619 12.94591247 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.46636810 4.29484373 13.95347771 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88958599 3.95978782 12.04387088 2.56083273 0.70821201 8.35056882 1.47400643 0.71554763 14.92726587 0.09233874 1.43358855 7.87808077 8.73327917 2.24937591 15.41396561 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66276224 6.69901849 13.15300402 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64009714 9.19452676 13.86444152 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78057453 8.44205760 12.17426607 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.05707591 5.28332928 15.88286992 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62510317 1.95173429 13.02283843 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.93997286 4.18172533 13.73020560 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83871374 4.25360625 12.05547274 7.34987933 0.97375311 8.43340980 6.51063847 0.94198790 15.25605906 4.90849823 1.83568967 7.92019695 3.83969726 1.44924981 15.52826528 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.07819690 7.00306807 13.73028525 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63242001 9.53188418 13.90303862 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71703008 8.84582227 12.16625568 7.51958358 6.08489354 8.43223021 6.53619860 5.59423077 15.39999123 5.02470246 6.66390697 7.83340583 3.86421475 6.06628218 15.96375188 5.50817664 3.27387471 16.33338468 5.29407405 2.66189409 13.71475528 8.08978942 7.60779423 16.37551280 1.17939851 3.56120937 15.75798001 1.58414404 6.31748928 14.61574379 7.01035019 4.46637153 17.85945813 4.67756330 5.91894669 18.07223792 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 5.98602377 2.24468557 13.15701461 0.79517461 0.15957357 14.49613260 7.49224472 8.36813037 16.28541908 1.43423937 2.61580248 15.78509801 1.10477573 5.99286048 15.40366657 7.83065141 5.01557963 18.01265196 5.14320664 5.64743398 19.00491893 3.59422108 6.60719912 16.69842050 -------------------------------------------------------------------------------------------------------- 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) : 0.4226023E+04 (-0.2384756E+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 = 45982.63628323 -Hartree energ DENC = -76111.25419969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.91777818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02031324 eigenvalues EBANDS = -1917.35715828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.02293308 eV energy without entropy = 4226.00261984 energy(sigma->0) = 4226.01616200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4650575E+04 (-0.4554180E+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 = 45982.63628323 -Hartree energ DENC = -76111.25419969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.91777818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01793767 eigenvalues EBANDS = -6567.93020686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.55249107 eV energy without entropy = -424.57042874 energy(sigma->0) = -424.55847029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5158915E+03 (-0.5136125E+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 = 45982.63628323 -Hartree energ DENC = -76111.25419969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.91777818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01161045 eigenvalues EBANDS = -7083.81537478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.44398620 eV energy without entropy = -940.45559666 energy(sigma->0) = -940.44785635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1245248E+02 (-0.1240507E+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 = 45982.63628323 -Hartree energ DENC = -76111.25419969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.91777818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159850 eigenvalues EBANDS = -7096.26784132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.89646471 eV energy without entropy = -952.90806320 energy(sigma->0) = -952.90033087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4056949E+00 (-0.4051671E+00) number of electron 560.0000481 magnetization augmentation part 51.8330816 magnetization Broyden mixing: rms(total) = 0.80847E+01 rms(broyden)= 0.80790E+01 rms(prec ) = 0.83977E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -76111.25419969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.91777818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159835 eigenvalues EBANDS = -7096.67353606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.30215958 eV energy without entropy = -953.31375794 energy(sigma->0) = -953.30602570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1076975E+03 (-0.4707492E+02) number of electron 560.0000405 magnetization augmentation part 42.1363833 magnetization Broyden mixing: rms(total) = 0.37429E+01 rms(broyden)= 0.37406E+01 rms(prec ) = 0.37757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1276 1.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77418.98241933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.59548082 PAW double counting = 45671.35419905 -45274.56015166 entropy T*S EENTRO = 0.01163399 eigenvalues EBANDS = -5741.37686085 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.60466376 eV energy without entropy = -845.61629775 energy(sigma->0) = -845.60854176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4521709E+00 (-0.1422680E+01) number of electron 560.0000402 magnetization augmentation part 41.5015203 magnetization Broyden mixing: rms(total) = 0.14594E+01 rms(broyden)= 0.14592E+01 rms(prec ) = 0.14876E+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 = 45982.63628323 -Hartree energ DENC = -77624.36027964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.22201416 PAW double counting = 64888.76381438 -64491.51054217 entropy T*S EENTRO = 0.01422583 eigenvalues EBANDS = -5546.63517966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.15249288 eV energy without entropy = -845.16671871 energy(sigma->0) = -845.15723482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3377196E+00 (-0.9161615E-01) number of electron 560.0000404 magnetization augmentation part 41.6902462 magnetization Broyden mixing: rms(total) = 0.59929E+00 rms(broyden)= 0.59927E+00 rms(prec ) = 0.61681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 1.0833 1.0833 2.5028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77726.79098341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.25046923 PAW double counting = 74759.38358680 -74362.19179386 entropy T*S EENTRO = 0.01326549 eigenvalues EBANDS = -5447.83277176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.81477329 eV energy without entropy = -844.82803878 energy(sigma->0) = -844.81919512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.5304090E-01 (-0.4121576E-01) number of electron 560.0000404 magnetization augmentation part 41.6289300 magnetization Broyden mixing: rms(total) = 0.87294E-01 rms(broyden)= 0.87252E-01 rms(prec ) = 0.99158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 2.5111 1.0371 1.0371 1.4203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77855.84310862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.03407051 PAW double counting = 82532.09953039 -82135.41801635 entropy T*S EENTRO = 0.01352467 eigenvalues EBANDS = -5324.00118722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76173239 eV energy without entropy = -844.77525706 energy(sigma->0) = -844.76624061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1609012E-02 (-0.6835006E-02) number of electron 560.0000403 magnetization augmentation part 41.5843915 magnetization Broyden mixing: rms(total) = 0.56656E-01 rms(broyden)= 0.56622E-01 rms(prec ) = 0.66633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 2.5550 1.6662 1.0215 1.0215 0.7040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77882.79396435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.62079846 PAW double counting = 82058.58214958 -81661.87637687 entropy T*S EENTRO = 0.01379246 eigenvalues EBANDS = -5297.65997687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76012337 eV energy without entropy = -844.77391583 energy(sigma->0) = -844.76472086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.4380853E-02 (-0.7334643E-03) number of electron 560.0000403 magnetization augmentation part 41.5971712 magnetization Broyden mixing: rms(total) = 0.32254E-01 rms(broyden)= 0.32251E-01 rms(prec ) = 0.42959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.4815 2.2907 1.0256 1.0256 1.0111 1.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77896.13348675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.75194298 PAW double counting = 81880.31750920 -81483.53005862 entropy T*S EENTRO = 0.01375415 eigenvalues EBANDS = -5284.52885771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.75574252 eV energy without entropy = -844.76949668 energy(sigma->0) = -844.76032724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.3995293E-02 (-0.6899016E-03) number of electron 560.0000403 magnetization augmentation part 41.5972017 magnetization Broyden mixing: rms(total) = 0.12411E-01 rms(broyden)= 0.12399E-01 rms(prec ) = 0.23050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 2.9053 2.5063 1.1420 1.1420 0.9121 0.9215 0.9215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77916.49612768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.90341391 PAW double counting = 81551.06738976 -81154.21325070 entropy T*S EENTRO = 0.01375913 eigenvalues EBANDS = -5264.38038587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.75174723 eV energy without entropy = -844.76550636 energy(sigma->0) = -844.75633361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1931447E-03 (-0.3932404E-03) number of electron 560.0000403 magnetization augmentation part 41.6023127 magnetization Broyden mixing: rms(total) = 0.13612E-01 rms(broyden)= 0.13606E-01 rms(prec ) = 0.19021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4916 3.0558 2.5380 1.1225 1.1225 1.1494 1.1494 0.8978 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77931.42932700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.98520845 PAW double counting = 81472.57462956 -81075.67465894 entropy T*S EENTRO = 0.01377217 eigenvalues EBANDS = -5249.57501884 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.75194037 eV energy without entropy = -844.76571255 energy(sigma->0) = -844.75653110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3002758E-02 (-0.2760863E-03) number of electron 560.0000403 magnetization augmentation part 41.6005696 magnetization Broyden mixing: rms(total) = 0.90192E-02 rms(broyden)= 0.90101E-02 rms(prec ) = 0.12771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5949 3.5356 2.3590 2.3590 1.0813 1.0813 0.9984 0.9984 0.9705 0.9705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77941.60519321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.02427666 PAW double counting = 81517.50154961 -81120.60065315 entropy T*S EENTRO = 0.01377589 eigenvalues EBANDS = -5239.44215316 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.75494313 eV energy without entropy = -844.76871902 energy(sigma->0) = -844.75953509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4821887E-02 (-0.1055453E-03) number of electron 560.0000403 magnetization augmentation part 41.6005705 magnetization Broyden mixing: rms(total) = 0.37119E-02 rms(broyden)= 0.37059E-02 rms(prec ) = 0.57631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 4.9741 2.8141 2.4909 1.0802 1.0802 1.1006 1.1006 0.9002 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77952.96853492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.05730878 PAW double counting = 81603.73342658 -81206.83330354 entropy T*S EENTRO = 0.01378956 eigenvalues EBANDS = -5228.11590571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.75976502 eV energy without entropy = -844.77355458 energy(sigma->0) = -844.76436154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2735830E-02 (-0.7284138E-04) number of electron 560.0000403 magnetization augmentation part 41.5978170 magnetization Broyden mixing: rms(total) = 0.37403E-02 rms(broyden)= 0.37377E-02 rms(prec ) = 0.43784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6790 5.3827 2.7668 2.4845 1.0437 1.0437 1.0896 1.0896 0.9650 0.8971 0.8529 0.8529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77958.62101402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.07243915 PAW double counting = 81623.03343779 -81226.14150694 entropy T*S EENTRO = 0.01378503 eigenvalues EBANDS = -5222.47309608 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76250085 eV energy without entropy = -844.77628588 energy(sigma->0) = -844.76709586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.8532820E-03 (-0.1212464E-04) number of electron 560.0000403 magnetization augmentation part 41.5982744 magnetization Broyden mixing: rms(total) = 0.23627E-02 rms(broyden)= 0.23619E-02 rms(prec ) = 0.29189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7059 5.5671 2.7592 2.5120 1.3174 1.3174 1.0346 1.0346 1.0880 1.0880 0.9452 0.9452 0.8622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77959.39432702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06914468 PAW double counting = 81607.38302691 -81210.48923642 entropy T*S EENTRO = 0.01378519 eigenvalues EBANDS = -5221.69920169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76335413 eV energy without entropy = -844.77713932 energy(sigma->0) = -844.76794919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.8933816E-03 (-0.4376155E-05) number of electron 560.0000403 magnetization augmentation part 41.5984700 magnetization Broyden mixing: rms(total) = 0.12548E-02 rms(broyden)= 0.12542E-02 rms(prec ) = 0.16986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 6.9472 3.0731 2.5312 2.2102 0.9707 0.9707 1.1842 1.1206 1.1206 0.9710 0.9710 0.8367 0.9189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77960.05374179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06561168 PAW double counting = 81601.78676014 -81204.89338672 entropy T*S EENTRO = 0.01378732 eigenvalues EBANDS = -5221.03673237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76424751 eV energy without entropy = -844.77803483 energy(sigma->0) = -844.76884329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2535 total energy-change (2. order) :-0.7159435E-03 (-0.3461055E-05) number of electron 560.0000403 magnetization augmentation part 41.5985658 magnetization Broyden mixing: rms(total) = 0.99773E-03 rms(broyden)= 0.99729E-03 rms(prec ) = 0.11584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8242 7.1530 3.1538 2.4663 2.4663 0.9991 0.9991 1.2247 1.2247 1.0675 0.9767 0.9767 0.9268 0.9522 0.9522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77960.70670153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06158222 PAW double counting = 81594.27709219 -81197.38451180 entropy T*S EENTRO = 0.01378737 eigenvalues EBANDS = -5220.37966613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76496346 eV energy without entropy = -844.77875082 energy(sigma->0) = -844.76955925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) :-0.1382087E-03 (-0.2229279E-05) number of electron 560.0000403 magnetization augmentation part 41.5984639 magnetization Broyden mixing: rms(total) = 0.71083E-03 rms(broyden)= 0.71020E-03 rms(prec ) = 0.81605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8086 7.5138 3.2541 2.6073 2.4574 1.0990 1.0990 1.2166 1.2166 1.0898 1.0898 0.9335 0.9335 0.8919 0.8633 0.8633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77960.78689982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06265413 PAW double counting = 81592.26748568 -81195.37494968 entropy T*S EENTRO = 0.01378775 eigenvalues EBANDS = -5220.30063396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76510167 eV energy without entropy = -844.77888942 energy(sigma->0) = -844.76969758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7484484E-04 (-0.4598748E-06) number of electron 560.0000403 magnetization augmentation part 41.5985603 magnetization Broyden mixing: rms(total) = 0.46851E-03 rms(broyden)= 0.46840E-03 rms(prec ) = 0.54494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8608 7.8685 3.6941 2.7482 2.4936 1.5287 1.5287 0.9736 0.9736 1.0737 1.0737 1.1095 1.1095 0.9397 0.9397 0.9039 0.8146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77960.78425786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06205204 PAW double counting = 81592.07809910 -81195.18501593 entropy T*S EENTRO = 0.01378809 eigenvalues EBANDS = -5220.30329616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76517651 eV energy without entropy = -844.77896460 energy(sigma->0) = -844.76977254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.6137299E-04 (-0.7337443E-06) number of electron 560.0000403 magnetization augmentation part 41.5985515 magnetization Broyden mixing: rms(total) = 0.34490E-03 rms(broyden)= 0.34455E-03 rms(prec ) = 0.37837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8618 8.0374 4.2123 2.8148 2.4711 1.5385 1.5385 1.0764 1.0764 0.9402 0.9402 1.1641 1.1641 1.0099 1.0099 0.8870 0.8847 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77960.82014464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06258660 PAW double counting = 81591.88305882 -81194.98962358 entropy T*S EENTRO = 0.01378867 eigenvalues EBANDS = -5220.26835798 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76523788 eV energy without entropy = -844.77902656 energy(sigma->0) = -844.76983411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1193849E-04 (-0.3506289E-06) number of electron 560.0000403 magnetization augmentation part 41.5985115 magnetization Broyden mixing: rms(total) = 0.37190E-03 rms(broyden)= 0.37180E-03 rms(prec ) = 0.39597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 8.0282 4.4307 2.8133 2.4616 1.8646 1.2133 1.2133 1.3076 1.3076 0.9327 0.9327 1.0342 1.0342 0.9510 0.9510 0.8424 0.8424 0.7371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77960.83586376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06336815 PAW double counting = 81592.87853955 -81195.98511145 entropy T*S EENTRO = 0.01378905 eigenvalues EBANDS = -5220.25342558 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76524982 eV energy without entropy = -844.77903887 energy(sigma->0) = -844.76984617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3383248E-05 (-0.1138150E-06) number of electron 560.0000403 magnetization augmentation part 41.5985115 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45982.63628323 -Hartree energ DENC = -77960.83143634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06343931 PAW double counting = 81593.36382551 -81196.47035325 entropy T*S EENTRO = 0.01378885 eigenvalues EBANDS = -5220.25797151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.76525320 eV energy without entropy = -844.77904206 energy(sigma->0) = -844.76984949 -------------------------------------------------------------------------------------------------------- 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 -90.2408 2 -90.2686 3 -90.1347 4 -89.9946 5 -90.0127 6 -90.2273 7 -90.3906 8 -90.1422 9 -90.2178 10 -90.2224 11 -89.9714 12 -90.3303 13 -90.2160 14 -90.1646 15 -90.3779 16 -90.2471 17 -90.9818 18 -90.0077 19 -90.2896 20 -90.1969 21 -90.2839 22 -90.1749 23 -90.1480 24 -90.4987 25 -89.9899 26 -90.4646 27 -90.1935 28 -91.0783 29 -90.6243 30 -90.3274 31 -90.8354 32 -75.5000 33 -76.2176 34 -76.1391 35 -75.9810 36 -76.5131 37 -76.0470 38 -76.1346 39 -75.8851 40 -76.0847 41 -76.1891 42 -76.0927 43 -75.7118 44 -76.1451 45 -76.2204 46 -76.1481 47 -76.4783 48 -75.5275 49 -75.9455 50 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0.417653 1.06302 8.73520 3.43736 0.003940 -0.002041 0.027175 0.81718 8.54004 10.86348 0.269346 -0.120512 -0.031057 3.46113 8.49872 5.35635 -0.012962 -0.034179 -0.024823 3.32813 8.19036 12.62588 -0.031644 -0.019189 -0.031243 6.04509 1.69179 9.06343 0.030308 -0.047849 -0.142082 8.42924 0.96791 7.22369 0.067829 -0.026700 -0.037817 7.92319 1.18559 14.44682 0.063587 0.089751 0.059211 5.77098 3.59982 3.48316 0.048128 -0.010627 0.054240 5.80366 4.14238 10.80307 -0.181978 0.827487 -0.151244 8.20936 3.39079 5.37960 0.028975 0.036792 -0.022445 8.12705 3.44292 12.55989 -0.117274 0.008567 0.050054 6.11699 6.61877 9.02632 -0.060692 -0.057455 0.168841 8.49158 5.89577 7.15046 0.042696 0.028832 0.076113 7.96484 6.40574 15.27473 -0.435367 -0.356163 0.140505 5.84218 8.47711 3.46119 0.041526 0.001768 0.060789 5.70641 9.01642 10.85556 0.404376 -0.663510 0.655855 8.30775 8.28976 5.30811 -0.000472 0.014639 -0.042050 8.15674 8.34204 12.76732 -0.045490 0.033723 0.038468 9.40229 3.77931 15.24121 -0.198455 0.020806 0.121844 5.30117 2.09198 15.25878 0.063216 0.484717 0.319873 5.76280 4.90250 16.73452 0.617407 0.285552 2.478568 0.65333 0.17188 2.42458 -0.010528 -0.010451 -0.003837 0.74994 0.30361 10.27605 -0.120311 0.024469 -0.105864 2.89341 2.36961 6.29161 0.000967 0.024455 0.006424 2.96963 1.82921 12.94591 -0.003551 0.038509 0.000559 1.46045 2.64167 2.52413 0.007675 0.032893 -0.013051 1.47769 2.71859 9.72552 -0.020527 -0.154550 -0.108074 4.03057 4.79419 6.27937 0.020291 -0.088024 -0.033531 3.46637 4.29484 13.95348 0.066396 0.532731 0.531536 4.48867 3.03385 4.31613 0.036138 -0.019858 -0.019499 4.32554 3.67707 11.26406 -0.485712 -0.664702 1.323184 2.12600 4.26732 4.55778 -0.048919 0.021656 -0.009859 1.88959 3.95979 12.04387 0.047134 0.025550 0.053576 2.56083 0.70821 8.35057 0.040313 -0.003655 -0.043860 1.47401 0.71555 14.92727 -0.011457 -0.013639 -0.018538 0.09234 1.43359 7.87808 -0.040653 0.023635 -0.057389 8.73328 2.24938 15.41397 0.008932 -0.000601 -0.045416 0.45069 5.09392 2.57366 -0.007287 -0.002654 0.002975 0.64666 5.15975 10.10701 -0.230051 0.141037 -0.413959 2.96019 7.25541 6.28748 -0.016489 0.062753 -0.036386 3.66276 6.69902 13.15300 0.017535 -0.132150 0.454475 1.57142 7.45479 2.50207 0.003827 -0.011311 -0.007902 1.35941 7.60751 9.65855 -0.027084 0.099919 0.008910 4.06550 9.69238 6.28906 0.021842 -0.043927 -0.007729 3.64010 9.19453 13.86444 0.010333 -0.012360 0.011280 4.59993 7.91068 4.35144 0.027524 0.002212 -0.003413 4.24174 8.50351 11.33393 0.355071 0.166103 -0.377603 2.23129 9.13437 4.50555 -0.034393 0.023207 -0.003354 1.78057 8.44206 12.17427 0.021154 -0.019009 0.023446 2.65578 5.64968 8.40041 0.061873 0.022373 -0.089199 0.23574 6.28246 7.66394 -0.020535 0.058522 -0.092721 9.05708 5.28333 15.88287 0.025243 0.019887 -0.007748 5.39286 9.64919 2.45196 0.008808 -0.015038 -0.012151 5.56414 0.80571 10.34677 0.084593 -0.042113 0.208275 7.92117 1.92295 6.01240 -0.026582 0.038388 0.011203 7.62510 1.95173 13.02284 0.009295 -0.033394 -0.002462 6.29447 2.33133 2.54012 -0.013086 0.015741 -0.010167 6.37552 3.18754 9.61375 0.064624 -0.074596 0.142940 8.52188 4.35878 6.64657 -0.006676 -0.103141 -0.064283 8.93997 4.18173 13.73021 0.056611 0.042209 -0.012122 9.45771 3.23266 4.35854 0.069883 -0.026431 -0.029623 9.17844 3.20512 11.41567 1.229612 -0.315320 -1.883144 6.93539 3.97313 4.56129 -0.060397 0.016649 -0.015820 6.83871 4.25361 12.05547 -0.040766 0.013912 -0.051483 7.34988 0.97375 8.43341 -0.073423 0.022449 0.045035 6.51064 0.94199 15.25606 -0.021104 -0.076882 -0.020202 4.90850 1.83569 7.92020 0.048509 0.009750 0.049252 3.83970 1.44925 15.52827 -0.163707 -0.203800 -0.051249 5.35614 4.78866 2.48025 -0.007054 0.007251 -0.034302 5.68422 5.66589 10.26642 -0.183759 0.060600 -0.353360 8.00619 6.80270 5.89388 -0.029824 0.050238 -0.026094 8.07820 7.00307 13.73029 0.077307 0.026472 -0.074971 6.33458 7.19421 2.52223 0.006721 0.008216 -0.010207 6.27448 8.11851 9.63065 -0.008525 0.096251 -0.099208 8.62408 9.22829 6.60010 0.011192 -0.042808 -0.012575 8.63242 9.53188 13.90304 -0.000311 0.032439 0.000040 9.55504 8.15649 4.28762 0.074410 -0.023726 -0.015247 9.08290 8.09782 11.38952 -0.720891 0.267791 1.693638 7.03777 8.88650 4.49301 -0.075252 0.046271 -0.033837 6.71703 8.84582 12.16626 -0.055327 0.016434 -0.044283 7.51958 6.08489 8.43223 -0.008299 -0.012275 -0.039150 6.53620 5.59423 15.39999 -0.976642 0.070343 0.682995 5.02470 6.66391 7.83341 -0.018129 0.017915 -0.078234 3.86421 6.06628 15.96375 0.626194 -1.892741 -3.690175 5.50818 3.27387 16.33338 -0.577844 1.534905 0.195049 5.29407 2.66189 13.71476 -0.070391 -0.021131 -0.159337 8.08979 7.60779 16.37551 0.091502 0.077599 0.074535 1.17940 3.56121 15.75798 0.083266 0.024495 -0.027542 1.58414 6.31749 14.61574 0.076595 -0.097760 0.069170 7.01035 4.46637 17.85946 0.158681 1.013652 -0.297594 4.67756 5.91895 18.07224 3.479931 -2.780540 1.263346 0.96103 1.11568 2.52083 0.002369 -0.015999 -0.008060 1.90207 2.92574 1.70741 0.007053 -0.015668 0.004468 0.89076 5.98822 2.57460 0.008413 0.004927 -0.002571 2.00258 7.70348 1.66802 -0.000430 -0.011163 0.019907 5.72800 0.84158 2.53904 0.005156 -0.011914 -0.023214 6.67070 2.59686 1.68494 0.003245 -0.011173 0.007076 5.73064 5.71084 2.54542 0.014681 0.015484 -0.003304 6.72419 7.44694 1.66909 0.008055 -0.016695 0.014424 5.98602 2.24469 13.15701 0.028047 -0.014978 -0.062965 0.79517 0.15957 14.49613 -0.014771 0.005000 0.001747 7.49224 8.36813 16.28542 -0.014540 0.030634 0.014422 1.43424 2.61580 15.78510 0.020751 -0.032735 0.007535 1.10478 5.99286 15.40367 -0.082197 0.051124 -0.015905 7.83065 5.01558 18.01265 -1.272420 -0.397096 -0.384913 5.14321 5.64743 19.00492 -1.332746 0.853161 -2.966905 3.59422 6.60720 16.69842 -0.420981 0.528973 0.909883 ----------------------------------------------------------------------------------- total drift: -0.013750 -0.042031 0.049199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.7652532049 eV energy without entropy= -844.7790420551 energy(sigma->0) = -844.76984949 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.987 0.503 2.122 4 0.627 0.982 0.503 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.604 0.922 0.468 1.995 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.619 0.941 0.460 2.020 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.626 0.995 0.523 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.036 0.561 2.235 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.617 0.935 0.460 2.013 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.896 0.437 1.933 29 0.622 0.952 0.470 2.044 30 0.628 0.981 0.501 2.110 31 0.594 0.777 0.323 1.694 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 1.236 2.979 0.006 4.220 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 1.234 2.989 0.006 4.229 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 4.250 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 2.958 0.006 4.200 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 1.239 2.981 0.006 4.226 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 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 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 1.242 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 4.240 70 1.242 3.000 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.974 0.008 4.226 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 1.229 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 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.239 2.950 0.006 4.195 93 1.231 3.007 0.005 4.242 94 1.232 2.973 0.009 4.213 95 1.230 2.972 0.004 4.207 96 1.246 2.982 0.011 4.239 97 1.243 2.957 0.011 4.211 98 1.246 2.958 0.011 4.215 99 1.246 2.957 0.011 4.213 100 1.245 2.910 0.009 4.164 101 1.270 2.782 0.007 4.059 102 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 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.146 0.005 0.000 0.151 116 0.132 0.003 0.000 0.135 117 0.153 0.007 0.000 0.160 -------------------------------------------------- tot 108.09 238.84 15.92 362.85 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): 1047.822 User time (sec): 853.936 System time (sec): 193.886 Elapsed time (sec): 1047.751 Maximum memory used (kb): 942128. Average memory used (kb): N/A Minor page faults: 303488 Major page faults: 0 Voluntary context switches: 21985