vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 01:44:14 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.089 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 0.343 0.350 0.538- 43 1.64 39 1.66 35 1.66 41 1.68 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 0.598 0.617- 39 1.62 99 1.63 51 1.63 94 1.65 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 88 1.63 59 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 57 1.62 51 1.62 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 47 1.65 76 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.353 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 0.814 0.655 0.652- 97 1.65 92 1.66 82 1.68 62 1.69 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 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.544 0.219 0.652- 95 1.63 78 1.64 96 1.66 76 1.69 31 0.585 0.511 0.719- 101 1.67 100 1.69 95 1.71 92 1.74 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 0.304 0.188 0.553- 3 1.64 7 1.66 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 0.443 0.597- 10 1.62 7 1.66 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.68 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.407 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.688 0.563- 14 1.62 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.944 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 1.62 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 0.928 0.541 0.678- 29 1.67 24 1.69 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 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.514- 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 1.69 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.64 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 0.830 0.718 0.586- 28 1.65 24 1.68 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 0.663 0.577 0.658- 24 1.66 31 1.74 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.399 0.620 0.679- 117 0.94 10 1.65 95 0.559 0.346 0.697- 30 1.63 31 1.71 96 0.543 0.272 0.585- 110 0.98 30 1.66 97 0.831 0.781 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.163 0.648 0.624- 114 0.97 10 1.63 100 0.713 0.465 0.764- 115 0.97 31 1.69 101 0.491 0.595 0.768- 116 0.98 31 1.67 102 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 0.615 0.230 0.561- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.114 0.615 0.658- 99 0.97 115 0.796 0.519 0.769- 100 0.97 116 0.520 0.587 0.808- 101 0.98 117 0.372 0.667 0.712- 94 0.94 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 0.303348660 0.088747550 0.609027150 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342534570 0.349916660 0.537740440 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.320977070 0.597946140 0.616654560 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341867560 0.839735400 0.539074730 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813319070 0.121997450 0.616789780 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833803380 0.353380390 0.536184270 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.813703990 0.655424780 0.652185770 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.837115360 0.856238390 0.545032230 0.964350860 0.387827200 0.650732040 0.543517590 0.218795830 0.652008540 0.585198800 0.511105440 0.719472070 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.304198430 0.187956540 0.552558130 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356464650 0.442913210 0.596581290 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194493460 0.406666710 0.514061560 0.262802610 0.072679470 0.356440280 0.151045980 0.072944000 0.637220600 0.009476160 0.147120430 0.336272340 0.896327940 0.230967810 0.658023630 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376318350 0.687688090 0.562590380 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373857560 0.943624480 0.591723660 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.183036980 0.865949270 0.519626970 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.928281200 0.541479850 0.678338290 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782905290 0.200140210 0.555895000 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918258950 0.429164660 0.585990080 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701931090 0.436551120 0.514423660 0.754273190 0.099930330 0.359976310 0.667681370 0.097102280 0.651216020 0.503729170 0.188385610 0.338070050 0.393588950 0.147901810 0.662695300 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.830274490 0.718386650 0.585938160 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885954530 0.978496400 0.593487840 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689359340 0.907745810 0.519167850 0.771688900 0.624455430 0.359925960 0.663273470 0.576997480 0.658475420 0.515654500 0.683876040 0.334365410 0.398652520 0.620112910 0.678624840 0.558911340 0.345950880 0.696827540 0.542565180 0.272283690 0.584672580 0.830594230 0.780794680 0.699091930 0.121259490 0.365631750 0.672675200 0.162713470 0.647622990 0.624432920 0.713278900 0.464896330 0.763988310 0.491292290 0.594780410 0.768074380 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 0.614518650 0.229672300 0.561138830 0.081461910 0.015956170 0.618815490 0.768652390 0.858542340 0.695116500 0.147612370 0.268564350 0.673990330 0.113802530 0.614992520 0.658068440 0.795781090 0.519296910 0.768621750 0.520434350 0.586669130 0.808077430 0.372119010 0.667472440 0.711868670 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 0.30334866 0.08874755 0.60902715 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34253457 0.34991666 0.53774044 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32097707 0.59794614 0.61665456 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34186756 0.83973540 0.53907473 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81331907 0.12199745 0.61678978 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83380338 0.35338039 0.53618427 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81370399 0.65542478 0.65218577 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83711536 0.85623839 0.54503223 0.96435086 0.38782720 0.65073204 0.54351759 0.21879583 0.65200854 0.58519880 0.51110544 0.71947207 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30419843 0.18795654 0.55255813 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35646465 0.44291321 0.59658129 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19449346 0.40666671 0.51406156 0.26280261 0.07267947 0.35644028 0.15104598 0.07294400 0.63722060 0.00947616 0.14712043 0.33627234 0.89632794 0.23096781 0.65802363 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37631835 0.68768809 0.56259038 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37385756 0.94362448 0.59172366 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18303698 0.86594927 0.51962697 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92828120 0.54147985 0.67833829 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78290529 0.20014021 0.55589500 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91825895 0.42916466 0.58599008 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70193109 0.43655112 0.51442366 0.75427319 0.09993033 0.35997631 0.66768137 0.09710228 0.65121602 0.50372917 0.18838561 0.33807005 0.39358895 0.14790181 0.66269530 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.83027449 0.71838665 0.58593816 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88595453 0.97849640 0.59348784 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68935934 0.90774581 0.51916785 0.77168890 0.62445543 0.35992596 0.66327347 0.57699748 0.65847542 0.51565450 0.68387604 0.33436541 0.39865252 0.62011291 0.67862484 0.55891134 0.34595088 0.69682754 0.54256518 0.27228369 0.58467258 0.83059423 0.78079468 0.69909193 0.12125949 0.36563175 0.67267520 0.16271347 0.64762299 0.62443292 0.71327890 0.46489633 0.76398831 0.49129229 0.59478041 0.76807438 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 0.61451865 0.22967230 0.56113883 0.08146191 0.01595617 0.61881549 0.76865239 0.85854234 0.69511650 0.14761237 0.26856435 0.67399033 0.11380253 0.61499252 0.65806844 0.79578109 0.51929691 0.76862175 0.52043435 0.58666913 0.80807743 0.37211901 0.66747244 0.71186867 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95592641 0.86478453 14.26809318 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33776646 3.40969991 12.59801095 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.12770328 5.82657853 14.44678570 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.33126690 8.18265045 12.62927027 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92524128 1.18878219 14.44995359 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12484695 3.44345160 12.56155350 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92899206 6.38666879 15.27919952 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15711994 8.34346087 12.76884067 9.39694337 3.77911234 15.24514200 5.29620932 2.13201658 15.27504743 5.70236437 4.98037496 16.85556142 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96420685 1.83150867 12.94515505 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47350562 4.31588805 13.97651556 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89520651 3.96269056 12.04326973 2.56083273 0.70821201 8.35056882 1.47184036 0.71078968 14.92860031 0.09233874 1.43358855 7.87808077 8.73410627 2.25062425 15.41596704 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66696642 6.70105281 13.18018739 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64298770 9.19497889 13.86271255 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78357090 8.43808679 12.17365437 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.04546906 5.27635293 15.89189239 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62887968 1.95023025 13.02333017 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94780905 4.18191778 13.72838808 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83984116 4.25389381 12.05175289 7.34987933 0.97375311 8.43340980 6.50610093 0.94619569 15.25648053 4.90849823 1.83568967 7.92019695 3.83525668 1.44120257 15.52541343 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.09046032 7.00018940 13.72717171 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63302445 9.53478204 13.90404320 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71733800 8.84536565 12.16289826 7.51958358 6.08489354 8.43223021 6.46314894 5.62244808 15.42655143 5.02470246 6.66390697 7.83340583 3.88459772 6.04257863 15.89860559 5.44621095 3.37105608 16.32505262 5.28692873 2.65321941 13.69752211 8.09357597 7.60831322 16.37810203 1.18159127 3.56283277 15.75921933 1.58553212 6.31064565 14.62901463 6.95041785 4.53009861 17.89847365 4.78730929 5.79573064 17.99420079 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 5.98806637 2.23800039 13.14618094 0.79379092 0.15548203 14.49741128 7.48999486 8.36591129 16.28496692 1.43838217 2.61697697 15.79002977 1.10892827 5.99268391 15.41701683 7.75434559 5.06019527 18.00702440 5.07127885 5.71669174 18.93137945 3.62604671 6.50406505 16.67743140 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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 1356 (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) : 0.4231356E+04 (-0.2385503E+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 = 46006.38462096 -Hartree energ DENC = -76124.47727706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50902213 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00217457 eigenvalues EBANDS = -1923.12248928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.35596772 eV energy without entropy = 4231.35379315 energy(sigma->0) = 4231.35524286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4656545E+04 (-0.4559292E+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 = 46006.38462096 -Hartree energ DENC = -76124.47727706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50902213 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01924872 eigenvalues EBANDS = -6579.68479501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.18926386 eV energy without entropy = -425.20851258 energy(sigma->0) = -425.19568010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5167468E+03 (-0.5144441E+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 = 46006.38462096 -Hartree energ DENC = -76124.47727706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50902213 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02108170 eigenvalues EBANDS = -7096.43341159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.93604746 eV energy without entropy = -941.95712916 energy(sigma->0) = -941.94307469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1241701E+02 (-0.1236925E+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 = 46006.38462096 -Hartree energ DENC = -76124.47727706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50902213 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02149546 eigenvalues EBANDS = -7108.85083292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.35305503 eV energy without entropy = -954.37455049 energy(sigma->0) = -954.36022018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4089244E+00 (-0.4083572E+00) number of electron 560.0000455 magnetization augmentation part 51.8834685 magnetization Broyden mixing: rms(total) = 0.80914E+01 rms(broyden)= 0.80858E+01 rms(prec ) = 0.84045E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -76124.47727706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50902213 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02125259 eigenvalues EBANDS = -7109.25951445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.76197943 eV energy without entropy = -954.78323202 energy(sigma->0) = -954.76906363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079897E+03 (-0.4707732E+02) number of electron 560.0000392 magnetization augmentation part 42.2275639 magnetization Broyden mixing: rms(total) = 0.37429E+01 rms(broyden)= 0.37406E+01 rms(prec ) = 0.37761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 1.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -77442.66988048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.27072327 PAW double counting = 45712.42346508 -45315.71855849 entropy T*S EENTRO = 0.01176251 eigenvalues EBANDS = -5743.19153892 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77223508 eV energy without entropy = -846.78399759 energy(sigma->0) = -846.77615592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4723238E+00 (-0.1449930E+01) number of electron 560.0000392 magnetization augmentation part 41.5530897 magnetization Broyden mixing: rms(total) = 0.14565E+01 rms(broyden)= 0.14563E+01 rms(prec ) = 0.14853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 1.2731 1.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -77658.39887141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.20991654 PAW double counting = 65045.62560958 -64648.55426872 entropy T*S EENTRO = 0.01159698 eigenvalues EBANDS = -5538.29568622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29991130 eV energy without entropy = -846.31150828 energy(sigma->0) = -846.30377696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3663177E+00 (-0.9394946E-01) number of electron 560.0000393 magnetization augmentation part 41.7617058 magnetization Broyden mixing: rms(total) = 0.59978E+00 rms(broyden)= 0.59976E+00 rms(prec ) = 0.61814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 1.0843 1.0843 2.5092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -77765.17007252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.12665628 PAW double counting = 74830.81624526 -74433.79009094 entropy T*S EENTRO = 0.01160511 eigenvalues EBANDS = -5435.02972870 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.93359357 eV energy without entropy = -845.94519867 energy(sigma->0) = -845.93746194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.8029815E-01 (-0.4324740E-01) number of electron 560.0000392 magnetization augmentation part 41.6902610 magnetization Broyden mixing: rms(total) = 0.87446E-01 rms(broyden)= 0.87402E-01 rms(prec ) = 0.10108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 2.5149 1.0365 1.0365 1.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -77903.67468317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06231823 PAW double counting = 82675.61965511 -82279.14615934 entropy T*S EENTRO = 0.01161513 eigenvalues EBANDS = -5301.82783333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.85329542 eV energy without entropy = -845.86491055 energy(sigma->0) = -845.85716713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.7335079E-02 (-0.7034696E-02) number of electron 560.0000393 magnetization augmentation part 41.6469287 magnetization Broyden mixing: rms(total) = 0.56514E-01 rms(broyden)= 0.56483E-01 rms(prec ) = 0.68411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 2.5569 1.6942 1.0256 1.0256 0.7064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -77932.45655216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.60982706 PAW double counting = 82182.37010743 -81785.86107783 entropy T*S EENTRO = 0.01161331 eigenvalues EBANDS = -5273.62167010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84596034 eV energy without entropy = -845.85757365 energy(sigma->0) = -845.84983144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7967571E-02 (-0.7208789E-03) number of electron 560.0000393 magnetization augmentation part 41.6601994 magnetization Broyden mixing: rms(total) = 0.30600E-01 rms(broyden)= 0.30596E-01 rms(prec ) = 0.43588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 2.4914 2.3003 1.0226 1.0226 1.0314 1.0314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -77948.89776540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.75177594 PAW double counting = 81973.25667188 -81576.65609964 entropy T*S EENTRO = 0.01163071 eigenvalues EBANDS = -5257.40599822 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83799277 eV energy without entropy = -845.84962349 energy(sigma->0) = -845.84186968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7184510E-02 (-0.7598384E-03) number of electron 560.0000393 magnetization augmentation part 41.6611008 magnetization Broyden mixing: rms(total) = 0.12806E-01 rms(broyden)= 0.12793E-01 rms(prec ) = 0.24752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 3.0121 2.5053 1.1632 1.1632 0.9181 0.9545 0.9545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -77972.66759918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.90720036 PAW double counting = 81660.96695208 -81264.29602897 entropy T*S EENTRO = 0.01170172 eigenvalues EBANDS = -5233.85482622 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83080826 eV energy without entropy = -845.84250998 energy(sigma->0) = -845.83470884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.7222221E-03 (-0.5670203E-03) number of electron 560.0000393 magnetization augmentation part 41.6662717 magnetization Broyden mixing: rms(total) = 0.14830E-01 rms(broyden)= 0.14822E-01 rms(prec ) = 0.20051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 3.2020 2.5398 1.1779 1.1779 1.2481 1.1212 0.9050 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -77992.61530869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00654158 PAW double counting = 81578.31979441 -81181.59827356 entropy T*S EENTRO = 0.01181271 eigenvalues EBANDS = -5214.05644445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83008604 eV energy without entropy = -845.84189875 energy(sigma->0) = -845.83402361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3735822E-02 (-0.4022189E-03) number of electron 560.0000393 magnetization augmentation part 41.6636378 magnetization Broyden mixing: rms(total) = 0.10057E-01 rms(broyden)= 0.10045E-01 rms(prec ) = 0.13335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6454 3.6667 2.3848 2.3202 1.2131 1.2131 0.8977 1.0606 1.0260 1.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78004.62664984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.04377203 PAW double counting = 81639.59487583 -81242.87909766 entropy T*S EENTRO = 0.01187948 eigenvalues EBANDS = -5202.08039366 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83382186 eV energy without entropy = -845.84570134 energy(sigma->0) = -845.83778169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5136428E-02 (-0.1697305E-03) number of electron 560.0000393 magnetization augmentation part 41.6620212 magnetization Broyden mixing: rms(total) = 0.46875E-02 rms(broyden)= 0.46798E-02 rms(prec ) = 0.62815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7917 5.3553 2.7996 2.4568 1.0927 1.0927 1.1330 1.1330 0.8945 0.9799 0.9799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78016.14972748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07986361 PAW double counting = 81733.37918340 -81336.66929771 entropy T*S EENTRO = 0.01201189 eigenvalues EBANDS = -5190.59278393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.83895829 eV energy without entropy = -845.85097018 energy(sigma->0) = -845.84296225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2436266E-02 (-0.4948403E-04) number of electron 560.0000393 magnetization augmentation part 41.6603601 magnetization Broyden mixing: rms(total) = 0.37852E-02 rms(broyden)= 0.37836E-02 rms(prec ) = 0.44169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7641 5.7412 2.7914 2.4613 1.0771 1.0771 1.3161 1.0642 1.0642 1.0990 0.8567 0.8567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78021.07814488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08454788 PAW double counting = 81741.76654696 -81345.06080151 entropy T*S EENTRO = 0.01206293 eigenvalues EBANDS = -5185.66739788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84139455 eV energy without entropy = -845.85345748 energy(sigma->0) = -845.84541553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1091733E-02 (-0.2837072E-04) number of electron 560.0000393 magnetization augmentation part 41.6611326 magnetization Broyden mixing: rms(total) = 0.28324E-02 rms(broyden)= 0.28307E-02 rms(prec ) = 0.33035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7197 5.8922 2.7737 2.4340 1.2093 1.2093 1.3403 1.0804 1.0163 1.0163 0.8860 0.8893 0.8893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78021.83944003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07823830 PAW double counting = 81730.21788621 -81333.51095408 entropy T*S EENTRO = 0.01206973 eigenvalues EBANDS = -5184.90207836 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84248629 eV energy without entropy = -845.85455602 energy(sigma->0) = -845.84650953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2598 total energy-change (2. order) :-0.8368698E-03 (-0.3469243E-05) number of electron 560.0000393 magnetization augmentation part 41.6611992 magnetization Broyden mixing: rms(total) = 0.12913E-02 rms(broyden)= 0.12910E-02 rms(prec ) = 0.17414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9036 7.2734 3.2835 2.5445 2.4395 1.1571 1.1571 1.0687 1.0687 0.8737 0.9745 0.9745 0.9662 0.9662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78022.23098071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07557946 PAW double counting = 81721.17035399 -81324.46428656 entropy T*S EENTRO = 0.01207657 eigenvalues EBANDS = -5184.50785787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84332316 eV energy without entropy = -845.85539973 energy(sigma->0) = -845.84734868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.8343673E-03 (-0.5841096E-05) number of electron 560.0000393 magnetization augmentation part 41.6612968 magnetization Broyden mixing: rms(total) = 0.84068E-03 rms(broyden)= 0.83977E-03 rms(prec ) = 0.98164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8968 7.5971 3.4200 2.6002 2.4684 1.1877 1.1877 1.0832 1.0832 1.1136 1.1136 0.9012 0.9012 0.9494 0.9494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78022.91937169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07243935 PAW double counting = 81717.66971315 -81320.96487070 entropy T*S EENTRO = 0.01208910 eigenvalues EBANDS = -5183.81594869 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84415752 eV energy without entropy = -845.85624663 energy(sigma->0) = -845.84818723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2562 total energy-change (2. order) :-0.1233172E-03 (-0.2750947E-05) number of electron 560.0000393 magnetization augmentation part 41.6611958 magnetization Broyden mixing: rms(total) = 0.64396E-03 rms(broyden)= 0.64301E-03 rms(prec ) = 0.72832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8292 7.6995 3.4856 2.6560 2.4611 1.1847 1.1847 0.9419 0.9419 1.2904 1.0195 1.0195 1.0072 1.0072 0.8790 0.6590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78022.94043852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07360412 PAW double counting = 81717.77585196 -81321.07053013 entropy T*S EENTRO = 0.01209177 eigenvalues EBANDS = -5183.79665199 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84428084 eV energy without entropy = -845.85637261 energy(sigma->0) = -845.84831143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.3856247E-04 (-0.2885876E-06) number of electron 560.0000393 magnetization augmentation part 41.6612578 magnetization Broyden mixing: rms(total) = 0.52513E-03 rms(broyden)= 0.52510E-03 rms(prec ) = 0.59403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8092 7.6485 3.4666 2.6670 2.3700 1.4679 1.2514 1.2514 1.0510 1.0510 0.9416 0.9416 0.8852 1.0027 1.0027 0.9740 0.9740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78022.92986673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07329049 PAW double counting = 81717.64682253 -81320.94100936 entropy T*S EENTRO = 0.01209150 eigenvalues EBANDS = -5183.80743978 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84431940 eV energy without entropy = -845.85641090 energy(sigma->0) = -845.84834990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4348587E-04 (-0.2910307E-06) number of electron 560.0000393 magnetization augmentation part 41.6612814 magnetization Broyden mixing: rms(total) = 0.17968E-03 rms(broyden)= 0.17940E-03 rms(prec ) = 0.25056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9068 7.9429 4.4739 2.9153 2.5108 2.2501 0.9659 0.9659 1.0457 1.0457 1.2417 1.1203 1.1203 1.0675 1.0675 0.8812 0.8812 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78022.89662154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07368986 PAW double counting = 81718.94203792 -81322.23566684 entropy T*S EENTRO = 0.01209108 eigenvalues EBANDS = -5183.84168532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84436289 eV energy without entropy = -845.85645397 energy(sigma->0) = -845.84839325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3338637E-04 (-0.2399252E-06) number of electron 560.0000393 magnetization augmentation part 41.6612704 magnetization Broyden mixing: rms(total) = 0.19442E-03 rms(broyden)= 0.19427E-03 rms(prec ) = 0.21423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9064 8.1630 4.5764 2.8948 2.5180 2.2231 1.5067 1.0505 1.0505 0.9917 0.9917 1.2470 1.2470 1.0816 1.0816 0.9716 0.9716 0.8745 0.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78022.89180874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07411548 PAW double counting = 81718.46769539 -81321.76090736 entropy T*S EENTRO = 0.01209177 eigenvalues EBANDS = -5183.84737477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84439628 eV energy without entropy = -845.85648805 energy(sigma->0) = -845.84842687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2860004E-05 (-0.1271572E-06) number of electron 560.0000393 magnetization augmentation part 41.6612704 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46006.38462096 -Hartree energ DENC = -78022.90827923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.07437658 PAW double counting = 81718.72258829 -81322.01600610 entropy T*S EENTRO = 0.01209251 eigenvalues EBANDS = -5183.83096313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.84439914 eV energy without entropy = -845.85649165 energy(sigma->0) = -845.84842997 -------------------------------------------------------------------------------------------------------- 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 -90.1325 2 -90.1946 3 -89.9531 4 -89.9908 5 -89.8727 6 -90.1890 7 -90.2494 8 -90.0375 9 -90.1454 10 -89.9405 11 -89.9697 12 -90.2047 13 -90.1786 14 -90.0469 15 -90.2690 16 -90.1739 17 -90.8527 18 -90.0056 19 -90.1369 20 -90.1585 21 -90.1639 22 -90.0685 23 -90.0765 24 -90.3891 25 -89.9890 26 -90.3292 27 -90.1568 28 -90.9321 29 -90.5233 30 -90.3176 31 -90.5290 32 -75.5129 33 -76.0982 34 -76.0823 35 -75.7812 36 -76.5284 37 -75.9144 38 -76.0791 39 -75.6575 40 -76.0652 41 -75.9862 42 -76.0709 43 -75.5138 44 -76.0513 45 -76.0862 46 -76.0598 47 -76.4139 48 -75.5391 49 -75.8191 50 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1.06302 8.73520 3.43736 0.001429 -0.000005 0.091087 0.81718 8.54004 10.86348 0.282783 -0.138054 0.029480 3.46113 8.49872 5.35635 -0.011770 -0.034611 0.040160 3.33127 8.18265 12.62927 -0.025113 0.156454 -0.065565 6.04509 1.69179 9.06343 0.022259 -0.032501 -0.079238 8.42924 0.96791 7.22369 0.071974 -0.019088 0.025981 7.92524 1.18878 14.44995 -0.140115 -0.011952 0.040315 5.77098 3.59982 3.48316 0.047984 -0.014712 0.119940 5.80366 4.14238 10.80307 -0.283736 0.796959 -0.148621 8.20936 3.39079 5.37960 0.030164 0.030004 0.041991 8.12485 3.44345 12.56155 0.039734 0.012141 -0.020666 6.11699 6.61877 9.02632 -0.063245 -0.051351 0.229646 8.49158 5.89577 7.15046 0.048639 0.035023 0.138542 7.92899 6.38667 15.27920 -0.635521 -0.065886 0.170047 5.84218 8.47711 3.46119 0.041136 0.003676 0.127237 5.70641 9.01642 10.85556 0.390733 -0.656921 0.660243 8.30775 8.28976 5.30811 0.000350 0.008474 0.023042 8.15712 8.34346 12.76884 -0.049554 -0.044897 0.060882 9.39694 3.77911 15.24514 0.023264 0.016320 0.034385 5.29621 2.13202 15.27505 -0.085030 0.695660 0.345933 5.70236 4.98037 16.85556 1.963745 -1.460731 -1.238861 0.65333 0.17188 2.42458 -0.011104 -0.005344 -0.027302 0.74994 0.30361 10.27605 -0.115818 0.023130 -0.118069 2.89341 2.36961 6.29161 -0.000432 0.039914 -0.026291 2.96421 1.83151 12.94516 -0.016640 0.161912 0.048347 1.46045 2.64167 2.52413 0.010602 0.025176 -0.035770 1.47769 2.71859 9.72552 -0.029184 -0.174082 -0.142224 4.03057 4.79419 6.27937 0.018342 -0.103911 -0.065407 3.47351 4.31589 13.97652 -0.007509 -0.184092 -0.092593 4.48867 3.03385 4.31613 0.051472 -0.018906 -0.052184 4.32554 3.67707 11.26406 -0.511450 -0.629770 1.436145 2.12600 4.26732 4.55778 -0.065035 0.023192 -0.042390 1.89521 3.96269 12.04327 0.039307 0.036159 0.062496 2.56083 0.70821 8.35057 0.053510 -0.007003 -0.076242 1.47184 0.71079 14.92860 -0.012213 -0.011622 -0.001482 0.09234 1.43359 7.87808 -0.058235 0.018238 -0.089590 8.73411 2.25062 15.41597 0.010019 0.007816 0.030580 0.45069 5.09392 2.57366 -0.007715 0.005373 -0.021364 0.64666 5.15975 10.10701 -0.231542 0.162413 -0.447128 2.96019 7.25541 6.28748 -0.017704 0.078088 -0.068332 3.66697 6.70105 13.18019 0.087780 0.236089 -0.078838 1.57142 7.45479 2.50207 0.007809 -0.020548 -0.032243 1.35941 7.60751 9.65855 -0.024285 0.087629 -0.021662 4.06550 9.69238 6.28906 0.020711 -0.061593 -0.040465 3.64299 9.19498 13.86271 -0.040915 -0.048974 -0.026989 4.59993 7.91068 4.35144 0.043111 0.002298 -0.036822 4.24174 8.50351 11.33393 0.314195 0.082614 -0.312686 2.23129 9.13437 4.50555 -0.050423 0.023546 -0.036790 1.78357 8.43809 12.17365 0.030536 -0.055254 0.016728 2.65578 5.64968 8.40041 0.075739 0.024855 -0.120028 0.23574 6.28246 7.66394 -0.035322 0.057617 -0.124371 9.04547 5.27635 15.89189 -0.274204 0.046394 -0.037964 5.39286 9.64919 2.45196 0.007147 -0.009943 -0.037768 5.56414 0.80571 10.34677 0.086731 -0.038524 0.181846 7.92117 1.92295 6.01240 -0.028908 0.052936 -0.020714 7.62888 1.95023 13.02333 0.000158 0.027008 0.005730 6.29447 2.33133 2.54012 -0.011584 0.008337 -0.032419 6.37552 3.18754 9.61375 0.073160 -0.093062 0.107089 8.52188 4.35878 6.64657 -0.009421 -0.118176 -0.095596 8.94781 4.18192 13.72839 -0.014149 0.017974 0.044482 9.45771 3.23266 4.35854 0.085879 -0.022467 -0.061424 9.17844 3.20512 11.41567 1.183255 -0.300901 -1.830617 6.93539 3.97313 4.56129 -0.077352 0.018483 -0.048961 6.83984 4.25389 12.05175 0.006045 0.025382 0.025978 7.34988 0.97375 8.43341 -0.057620 0.016377 0.013193 6.50610 0.94620 15.25648 -0.213685 0.408435 0.106839 4.90850 1.83569 7.92020 0.032491 0.004462 0.015091 3.83526 1.44120 15.52541 0.266872 0.122318 0.045221 5.35614 4.78866 2.48025 -0.009036 0.016351 -0.061664 5.68422 5.66589 10.26642 -0.175935 0.092036 -0.386698 8.00619 6.80270 5.89388 -0.032337 0.064586 -0.058073 8.09046 7.00019 13.72717 -0.089114 -0.140135 0.238243 6.33458 7.19421 2.52223 0.008137 -0.001198 -0.035231 6.27448 8.11851 9.63065 -0.008467 0.080213 -0.134774 8.62408 9.22829 6.60010 0.009199 -0.059245 -0.045666 8.63302 9.53478 13.90404 -0.019292 0.023762 0.010624 9.55504 8.15649 4.28762 0.091136 -0.020548 -0.047757 9.08290 8.09782 11.38952 -0.699041 0.293483 1.685678 7.03777 8.88650 4.49301 -0.092003 0.046950 -0.067051 6.71734 8.84537 12.16290 -0.002374 0.014026 0.019462 7.51958 6.08489 8.43223 0.006649 -0.017069 -0.071372 6.46315 5.62245 15.42655 -0.212588 0.400028 1.176833 5.02470 6.66391 7.83341 -0.034327 0.014789 -0.110266 3.88460 6.04258 15.89861 1.127542 -1.496964 -2.038172 5.44621 3.37106 16.32505 -0.612976 0.510687 0.052932 5.28693 2.65322 13.69752 -0.060173 -0.000240 0.173209 8.09358 7.60831 16.37810 -0.005332 -0.108890 -0.075116 1.18159 3.56283 15.75922 -0.060323 0.019788 -0.019677 1.58553 6.31065 14.62901 -0.091697 0.089808 0.051534 6.95042 4.53010 17.89847 0.103854 0.140370 0.037344 4.78731 5.79573 17.99420 -0.310110 0.002174 0.365279 0.96103 1.11568 2.52083 0.002022 -0.017568 -0.001995 1.90207 2.92574 1.70741 0.006531 -0.016004 0.014279 0.89076 5.98822 2.57460 0.006924 0.001565 0.004745 2.00258 7.70348 1.66802 -0.001418 -0.009366 0.031278 5.72800 0.84158 2.53904 0.005404 -0.012891 -0.016901 6.67070 2.59686 1.68494 0.004528 -0.011365 0.016146 5.73064 5.71084 2.54542 0.014732 0.012865 0.004491 6.72419 7.44694 1.66909 0.010051 -0.015504 0.025745 5.98807 2.23800 13.14618 -0.063864 -0.019304 0.042678 0.79379 0.15548 14.49741 -0.054652 -0.020571 -0.018000 7.48999 8.36591 16.28497 0.036905 -0.025807 -0.012002 1.43838 2.61698 15.79003 0.001995 0.015810 -0.019073 1.10893 5.99268 15.41702 -0.180853 0.009328 0.056327 7.75435 5.06020 18.00702 -0.084570 0.138611 -0.133197 5.07128 5.71669 18.93138 0.213225 -0.179478 -0.687257 3.62605 6.50407 16.67743 -0.736804 0.848565 1.254613 ----------------------------------------------------------------------------------- total drift: -0.009425 -0.003430 0.063910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.8443991365 eV energy without entropy= -845.8564916472 energy(sigma->0) = -845.84842997 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.503 2.122 4 0.627 0.982 0.503 2.113 5 0.623 0.993 0.528 2.144 6 0.619 0.975 0.509 2.103 7 0.601 0.910 0.457 1.968 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.982 0.501 2.109 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.119 13 0.619 0.975 0.508 2.102 14 0.626 0.992 0.521 2.139 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.045 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.521 2.132 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.615 0.914 0.438 1.967 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.600 0.895 0.435 1.929 29 0.622 0.952 0.470 2.044 30 0.618 0.943 0.467 2.028 31 0.593 0.847 0.391 1.831 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.976 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.235 2.990 0.006 4.231 40 1.235 2.990 0.006 4.230 41 1.235 2.973 0.005 4.213 42 1.234 2.991 0.005 4.230 43 1.236 3.005 0.006 4.247 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 2.961 0.006 4.203 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 4.235 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 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.946 0.006 4.194 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.232 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 2.997 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 3.000 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.242 2.942 0.007 4.190 77 1.231 3.005 0.005 4.241 78 1.243 2.969 0.007 4.219 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 2.963 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 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 3.007 0.005 4.244 92 1.243 2.924 0.006 4.173 93 1.231 3.007 0.005 4.242 94 1.233 3.006 0.009 4.247 95 1.226 2.965 0.004 4.195 96 1.245 2.976 0.010 4.232 97 1.244 2.949 0.011 4.204 98 1.246 2.955 0.011 4.212 99 1.245 2.964 0.011 4.220 100 1.242 2.952 0.010 4.204 101 1.245 2.945 0.010 4.200 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.154 0.006 0.000 0.160 116 0.150 0.005 0.000 0.156 117 0.157 0.007 0.001 0.165 -------------------------------------------------- tot 108.08 239.04 15.96 363.08 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1071.951 User time (sec): 885.165 System time (sec): 186.786 Elapsed time (sec): 1072.095 Maximum memory used (kb): 941932. Average memory used (kb): N/A Minor page faults: 310417 Major page faults: 0 Voluntary context switches: 22441