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 04:09:12 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 1.64 35 1.64 78 1.65 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.61 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 0.351 0.538- 39 1.64 43 1.64 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 0.320 0.597 0.616- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 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 0.841 0.539- 57 1.61 51 1.61 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 0.812 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 68 1.63 74 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.809 0.655 0.653- 92 1.63 97 1.64 82 1.67 62 1.70 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 1.67 88 1.68 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.543 0.224 0.653- 95 1.62 78 1.63 96 1.66 76 1.70 31 0.592 0.506 0.717- 95 1.63 92 1.63 100 1.66 101 1.73 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 0.189 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 0.357 0.442 0.596- 10 1.62 7 1.64 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 0.195 0.407 0.514- 5 1.61 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 1.64 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 0.377 0.689 0.563- 14 1.61 10 1.64 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 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 0.865 0.520- 14 1.63 12 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 0.926 0.541 0.678- 29 1.67 24 1.70 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 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.652- 17 1.65 30 1.70 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.663- 30 1.63 3 1.65 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.830 0.717 0.587- 28 1.67 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.979 0.594- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.68 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 0.661 0.581 0.662- 24 1.63 31 1.63 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.404 0.615 0.677- 117 0.98 10 1.66 95 0.553 0.351 0.697- 30 1.62 31 1.63 96 0.542 0.272 0.585- 110 0.99 30 1.66 97 0.830 0.780 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.162 0.648 0.625- 114 0.98 10 1.63 100 0.713 0.466 0.765- 115 0.97 31 1.66 101 0.492 0.592 0.767- 116 0.95 31 1.73 102 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 0.229 0.561- 96 0.99 111 0.081 0.016 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.113 0.615 0.658- 99 0.98 115 0.794 0.522 0.768- 100 0.97 116 0.520 0.587 0.806- 101 0.95 117 0.372 0.664 0.711- 94 0.98 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 0.303855620 0.088876020 0.609068410 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.343371590 0.350540680 0.537975780 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319526450 0.596977640 0.615762670 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341752840 0.840736080 0.538781370 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.812286480 0.122021320 0.616914200 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.834023900 0.353514030 0.536078850 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.809327450 0.655037330 0.652616230 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836783280 0.855872180 0.545131210 0.964452510 0.387921270 0.650762360 0.542686040 0.223605990 0.652784430 0.592423170 0.506087780 0.717452140 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303888380 0.189107600 0.552700990 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356573580 0.441848290 0.596445710 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194816770 0.406954330 0.514272770 0.262802610 0.072679470 0.356440280 0.151011440 0.072775610 0.637216630 0.009476160 0.147120430 0.336272340 0.896351640 0.231068010 0.658174500 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.377052270 0.689250660 0.562545830 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373654200 0.943557530 0.591677350 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.183284860 0.865461470 0.519693250 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.925656470 0.541440160 0.678397430 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782985040 0.200329410 0.555950670 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918324500 0.429262030 0.586109020 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702114380 0.436706750 0.514535890 0.754273190 0.099930330 0.359976310 0.666077150 0.100450610 0.651612030 0.503729170 0.188385610 0.338070050 0.395237870 0.148733720 0.662795500 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.829747640 0.717292760 0.586656260 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885786980 0.978705560 0.593575040 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689455160 0.907794140 0.519277100 0.771688900 0.624455430 0.359925960 0.660806580 0.580582380 0.661808140 0.515654500 0.683876040 0.334365410 0.403662420 0.615184600 0.676937900 0.553226130 0.350996440 0.696794280 0.542035570 0.272132960 0.585006550 0.830442810 0.780046090 0.698897940 0.120947710 0.365778050 0.672663350 0.161998900 0.648140480 0.624760510 0.712669100 0.466401370 0.765070540 0.491921570 0.591543300 0.767188910 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 0.614019460 0.229385310 0.561207240 0.081061410 0.015691810 0.618776720 0.768918780 0.858213150 0.695094100 0.147715590 0.268788120 0.673992840 0.112738640 0.615046330 0.658388890 0.794270850 0.522259990 0.768182810 0.520346750 0.587130540 0.805851450 0.372295320 0.664123170 0.711085430 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 0.30385562 0.08887602 0.60906841 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34337159 0.35054068 0.53797578 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31952645 0.59697764 0.61576267 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34175284 0.84073608 0.53878137 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81228648 0.12202132 0.61691420 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83402390 0.35351403 0.53607885 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.80932745 0.65503733 0.65261623 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83678328 0.85587218 0.54513121 0.96445251 0.38792127 0.65076236 0.54268604 0.22360599 0.65278443 0.59242317 0.50608778 0.71745214 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30388838 0.18910760 0.55270099 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35657358 0.44184829 0.59644571 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19481677 0.40695433 0.51427277 0.26280261 0.07267947 0.35644028 0.15101144 0.07277561 0.63721663 0.00947616 0.14712043 0.33627234 0.89635164 0.23106801 0.65817450 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37705227 0.68925066 0.56254583 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37365420 0.94355753 0.59167735 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18328486 0.86546147 0.51969325 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92565647 0.54144016 0.67839743 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78298504 0.20032941 0.55595067 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91832450 0.42926203 0.58610902 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70211438 0.43670675 0.51453589 0.75427319 0.09993033 0.35997631 0.66607715 0.10045061 0.65161203 0.50372917 0.18838561 0.33807005 0.39523787 0.14873372 0.66279550 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82974764 0.71729276 0.58665626 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88578698 0.97870556 0.59357504 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68945516 0.90779414 0.51927710 0.77168890 0.62445543 0.35992596 0.66080658 0.58058238 0.66180814 0.51565450 0.68387604 0.33436541 0.40366242 0.61518460 0.67693790 0.55322613 0.35099644 0.69679428 0.54203557 0.27213296 0.58500655 0.83044281 0.78004609 0.69889794 0.12094771 0.36577805 0.67266335 0.16199890 0.64814048 0.62476051 0.71266910 0.46640137 0.76507054 0.49192157 0.59154330 0.76718891 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 0.61401946 0.22938531 0.56120724 0.08106141 0.01569181 0.61877672 0.76891878 0.85821315 0.69509410 0.14771559 0.26878812 0.67399284 0.11273864 0.61504633 0.65838889 0.79427085 0.52225999 0.76818281 0.52034675 0.58713054 0.80585145 0.37229532 0.66412317 0.71108543 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96086640 0.86603638 14.26905981 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.34592265 3.41578056 12.60352442 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.11356798 5.81714116 14.42589079 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.33014903 8.19240140 12.62239753 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.91517939 1.18901479 14.45286847 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12699577 3.44475383 12.55908375 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.88634566 6.38289336 15.28928420 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15388405 8.33989240 12.77115955 9.39793388 3.78002899 15.24585233 5.28810643 2.17888832 15.29322474 5.77276094 4.93148128 16.80823915 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96118562 1.84272497 12.94850193 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47456707 4.30551113 13.97333923 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89835695 3.96549322 12.04821789 2.56083273 0.70821201 8.35056882 1.47150380 0.70914883 14.92850730 0.09233874 1.43358855 7.87808077 8.73433721 2.25160063 15.41950157 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.67411798 6.71627899 13.17914369 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64100609 9.19432651 13.86162762 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78598633 8.43333351 12.17520716 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.01989285 5.27596618 15.89327790 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62965678 1.95207388 13.02463439 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94844779 4.18286658 13.73117457 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84162720 4.25541032 12.05438218 7.34987933 0.97375311 8.43340980 6.49046889 0.97882289 15.26575812 4.90849823 1.83568967 7.92019695 3.85132428 1.44930896 15.52776088 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.08532652 6.98953019 13.74399513 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63139178 9.53682016 13.90608609 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71827170 8.84583659 12.16545773 7.51958358 6.08489354 8.43223021 6.43911077 5.65738050 15.50462933 5.02470246 6.66390697 7.83340583 3.93341579 5.99455560 15.85908450 5.39081244 3.42022163 16.32427342 5.28176805 2.65175064 13.70534625 8.09210048 7.60101872 16.37355729 1.17855319 3.56425837 15.75894171 1.57856912 6.31568824 14.63668930 6.94447576 4.54476420 17.92382779 4.79344119 5.76418721 17.97345628 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 5.98320210 2.23520386 13.14778363 0.78988832 0.15290602 14.49650299 7.49259065 8.36270356 16.28444214 1.43938798 2.61915745 15.79008858 1.09856138 5.99320825 15.42452423 7.73962933 5.08906847 17.99674105 5.07042524 5.72118786 18.87922990 3.62776473 6.47142869 16.65908191 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 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) : 0.4235143E+04 (-0.2385953E+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 = 46022.84610721 -Hartree energ DENC = -76134.44258683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83179373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01048889 eigenvalues EBANDS = -1926.14177148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.14297014 eV energy without entropy = 4235.15345903 energy(sigma->0) = 4235.14646644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4660528E+04 (-0.4563224E+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 = 46022.84610721 -Hartree energ DENC = -76134.44258683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83179373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01747849 eigenvalues EBANDS = -6586.69823685 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.38552784 eV energy without entropy = -425.40300633 energy(sigma->0) = -425.39135400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5169214E+03 (-0.5146439E+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 = 46022.84610721 -Hartree energ DENC = -76134.44258683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83179373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02037430 eigenvalues EBANDS = -7103.62257567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.30697085 eV energy without entropy = -942.32734515 energy(sigma->0) = -942.31376228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1241670E+02 (-0.1237006E+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 = 46022.84610721 -Hartree energ DENC = -76134.44258683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83179373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02107789 eigenvalues EBANDS = -7116.03998099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.72367258 eV energy without entropy = -954.74475047 energy(sigma->0) = -954.73069855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4026193E+00 (-0.4020672E+00) number of electron 560.0000426 magnetization augmentation part 51.8971625 magnetization Broyden mixing: rms(total) = 0.81079E+01 rms(broyden)= 0.81023E+01 rms(prec ) = 0.84205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -76134.44258683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.83179373 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02078749 eigenvalues EBANDS = -7116.44230993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12629193 eV energy without entropy = -955.14707941 energy(sigma->0) = -955.13322109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081035E+03 (-0.4709688E+02) number of electron 560.0000360 magnetization augmentation part 42.2489109 magnetization Broyden mixing: rms(total) = 0.37515E+01 rms(broyden)= 0.37492E+01 rms(prec ) = 0.37845E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77449.77290997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.65900423 PAW double counting = 45800.45199109 -45403.79688096 entropy T*S EENTRO = 0.01162890 eigenvalues EBANDS = -5753.13888004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02276854 eV energy without entropy = -847.03439745 energy(sigma->0) = -847.02664484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4606928E+00 (-0.1459705E+01) number of electron 560.0000359 magnetization augmentation part 41.5646631 magnetization Broyden mixing: rms(total) = 0.14582E+01 rms(broyden)= 0.14579E+01 rms(prec ) = 0.14866E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 1.2754 1.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77664.21283110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.71506233 PAW double counting = 65284.02669045 -64887.03735014 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -5549.62852212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56207577 eV energy without entropy = -846.57367238 energy(sigma->0) = -846.56594131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3557986E+00 (-0.9566232E-01) number of electron 560.0000360 magnetization augmentation part 41.7799435 magnetization Broyden mixing: rms(total) = 0.59777E+00 rms(broyden)= 0.59775E+00 rms(prec ) = 0.61579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5580 1.0845 1.0845 2.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77768.10440951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.62635055 PAW double counting = 75154.24218645 -74757.29501592 entropy T*S EENTRO = 0.01159980 eigenvalues EBANDS = -5449.25026670 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20627713 eV energy without entropy = -846.21787693 energy(sigma->0) = -846.21014373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7150263E-01 (-0.4266230E-01) number of electron 560.0000359 magnetization augmentation part 41.7046730 magnetization Broyden mixing: rms(total) = 0.86916E-01 rms(broyden)= 0.86873E-01 rms(prec ) = 0.99824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 2.5170 1.0367 1.0367 1.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77903.23132035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.57264695 PAW double counting = 83016.47855629 -82620.09899141 entropy T*S EENTRO = 0.01160149 eigenvalues EBANDS = -5319.43054567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13477450 eV energy without entropy = -846.14637599 energy(sigma->0) = -846.13864166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5112717E-02 (-0.6808291E-02) number of electron 560.0000359 magnetization augmentation part 41.6621580 magnetization Broyden mixing: rms(total) = 0.57703E-01 rms(broyden)= 0.57673E-01 rms(prec ) = 0.68640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 2.5568 1.6831 1.0245 1.0245 0.6901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77931.07698197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12706698 PAW double counting = 82546.67343378 -82150.25550901 entropy T*S EENTRO = 0.01160098 eigenvalues EBANDS = -5292.17255075 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12966178 eV energy without entropy = -846.14126276 energy(sigma->0) = -846.13352878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6354140E-02 (-0.6759211E-03) number of electron 560.0000359 magnetization augmentation part 41.6752969 magnetization Broyden mixing: rms(total) = 0.31970E-01 rms(broyden)= 0.31966E-01 rms(prec ) = 0.43911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 2.4848 2.3165 1.0292 1.0292 1.0261 1.0261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77946.06829163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25909400 PAW double counting = 82335.35349911 -81938.84755850 entropy T*S EENTRO = 0.01160556 eigenvalues EBANDS = -5277.39493437 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12330764 eV energy without entropy = -846.13491320 energy(sigma->0) = -846.12717616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.5950887E-02 (-0.7434224E-03) number of electron 560.0000359 magnetization augmentation part 41.6758298 magnetization Broyden mixing: rms(total) = 0.12544E-01 rms(broyden)= 0.12531E-01 rms(prec ) = 0.23958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 2.9521 2.5119 1.1534 1.1534 0.9111 0.9431 0.9431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77969.03371496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41596524 PAW double counting = 82003.67020221 -81607.09273452 entropy T*S EENTRO = 0.01162434 eigenvalues EBANDS = -5254.65197727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11735676 eV energy without entropy = -846.12898110 energy(sigma->0) = -846.12123154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.2223122E-03 (-0.5164371E-03) number of electron 560.0000359 magnetization augmentation part 41.6814505 magnetization Broyden mixing: rms(total) = 0.14825E-01 rms(broyden)= 0.14818E-01 rms(prec ) = 0.20019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 3.1735 2.5383 1.1744 1.1744 1.1593 1.1593 0.8851 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77986.72962458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50283493 PAW double counting = 81921.91106496 -81525.28443531 entropy T*S EENTRO = 0.01165105 eigenvalues EBANDS = -5237.09190368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11713444 eV energy without entropy = -846.12878549 energy(sigma->0) = -846.12101812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3321237E-02 (-0.3505038E-03) number of electron 560.0000359 magnetization augmentation part 41.6790804 magnetization Broyden mixing: rms(total) = 0.10079E-01 rms(broyden)= 0.10068E-01 rms(prec ) = 0.13428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6553 3.6909 2.4686 2.4686 1.1521 1.1521 0.9662 0.9796 1.0099 1.0099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -77998.29776153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54519683 PAW double counting = 81975.46876099 -81578.84349894 entropy T*S EENTRO = 0.01166355 eigenvalues EBANDS = -5225.56809478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12045568 eV energy without entropy = -846.13211923 energy(sigma->0) = -846.12434353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.5389737E-02 (-0.1534962E-03) number of electron 560.0000359 magnetization augmentation part 41.6780652 magnetization Broyden mixing: rms(total) = 0.43673E-02 rms(broyden)= 0.43608E-02 rms(prec ) = 0.59033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7640 5.2132 2.7869 2.4776 1.0985 1.0985 1.1082 1.1082 0.9155 0.9167 0.9167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78010.46746739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57854832 PAW double counting = 82088.86262239 -81692.24421043 entropy T*S EENTRO = 0.01169925 eigenvalues EBANDS = -5213.43031575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12584542 eV energy without entropy = -846.13754466 energy(sigma->0) = -846.12974517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2234699E-02 (-0.5974645E-04) number of electron 560.0000359 magnetization augmentation part 41.6755871 magnetization Broyden mixing: rms(total) = 0.39454E-02 rms(broyden)= 0.39435E-02 rms(prec ) = 0.45769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6949 5.4781 2.7554 2.4797 1.0610 1.0610 1.0817 1.0817 0.9175 0.9175 0.9051 0.9051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78015.03423277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58900395 PAW double counting = 82085.51647790 -81688.90311843 entropy T*S EENTRO = 0.01170931 eigenvalues EBANDS = -5208.87119828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12808012 eV energy without entropy = -846.13978943 energy(sigma->0) = -846.13198322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.8680450E-03 (-0.1405369E-04) number of electron 560.0000359 magnetization augmentation part 41.6763552 magnetization Broyden mixing: rms(total) = 0.25338E-02 rms(broyden)= 0.25330E-02 rms(prec ) = 0.30865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7562 5.8329 2.7341 2.4505 1.5080 1.5080 1.0975 1.0975 0.9746 0.9746 0.9110 0.9925 0.9925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78015.63310476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58338282 PAW double counting = 82074.58413260 -81677.96887788 entropy T*S EENTRO = 0.01170781 eigenvalues EBANDS = -5208.26946696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12894816 eV energy without entropy = -846.14065598 energy(sigma->0) = -846.13285077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.1134329E-02 (-0.5562258E-05) number of electron 560.0000359 magnetization augmentation part 41.6764504 magnetization Broyden mixing: rms(total) = 0.11417E-02 rms(broyden)= 0.11410E-02 rms(prec ) = 0.15883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8647 7.1007 3.1734 2.5020 2.3196 0.9519 0.9519 1.1904 1.1904 0.9837 0.9837 1.0225 1.0225 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78016.31582847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57943134 PAW double counting = 82062.80808196 -81666.19411979 entropy T*S EENTRO = 0.01170824 eigenvalues EBANDS = -5207.58263397 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13008249 eV energy without entropy = -846.14179073 energy(sigma->0) = -846.13398524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) :-0.6696463E-03 (-0.3199708E-05) number of electron 560.0000359 magnetization augmentation part 41.6765401 magnetization Broyden mixing: rms(total) = 0.10408E-02 rms(broyden)= 0.10405E-02 rms(prec ) = 0.11941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8470 7.2949 3.1744 2.4825 2.3587 1.2884 1.2884 0.9887 0.9887 1.0649 1.0649 1.0805 0.9142 0.9142 0.9542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78016.91923676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57595660 PAW double counting = 82060.30697395 -81663.69426333 entropy T*S EENTRO = 0.01171017 eigenvalues EBANDS = -5206.97517097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13075214 eV energy without entropy = -846.14246231 energy(sigma->0) = -846.13465553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.1233540E-03 (-0.2792168E-05) number of electron 560.0000359 magnetization augmentation part 41.6764924 magnetization Broyden mixing: rms(total) = 0.72656E-03 rms(broyden)= 0.72558E-03 rms(prec ) = 0.83705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8012 7.3785 3.2479 2.5383 2.4224 1.2199 1.2199 1.0689 1.0689 0.9827 0.9158 0.9158 1.0721 1.0721 0.9475 0.9475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78016.94899219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57679972 PAW double counting = 82059.66723903 -81663.05401376 entropy T*S EENTRO = 0.01171169 eigenvalues EBANDS = -5206.94689817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13087549 eV energy without entropy = -846.14258718 energy(sigma->0) = -846.13477939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.7325925E-04 (-0.5288500E-06) number of electron 560.0000359 magnetization augmentation part 41.6766028 magnetization Broyden mixing: rms(total) = 0.39765E-03 rms(broyden)= 0.39747E-03 rms(prec ) = 0.49281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8877 7.8100 3.8095 2.7363 2.4516 1.6250 1.6250 1.0892 1.0892 0.9886 0.9886 1.1163 1.1163 0.9622 0.9622 0.8735 0.9591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78016.93859039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57609965 PAW double counting = 82058.62375557 -81662.00999283 entropy T*S EENTRO = 0.01171171 eigenvalues EBANDS = -5206.95721066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13094875 eV energy without entropy = -846.14266046 energy(sigma->0) = -846.13485265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.7908780E-04 (-0.6138741E-06) number of electron 560.0000359 magnetization augmentation part 41.6765781 magnetization Broyden mixing: rms(total) = 0.29765E-03 rms(broyden)= 0.29738E-03 rms(prec ) = 0.33252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 8.1039 4.2841 2.8415 2.4831 1.5625 1.5625 1.0100 1.0100 0.9762 0.9762 1.2038 1.2038 1.0292 1.0292 0.8950 0.8852 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78016.97221297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57698356 PAW double counting = 82058.63488177 -81662.02057346 entropy T*S EENTRO = 0.01171255 eigenvalues EBANDS = -5206.92509749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13102784 eV energy without entropy = -846.14274039 energy(sigma->0) = -846.13493202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.9515868E-05 (-0.3678582E-06) number of electron 560.0000359 magnetization augmentation part 41.6765781 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46022.84610721 -Hartree energ DENC = -78016.97722622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57741927 PAW double counting = 82058.78456230 -81662.17020612 entropy T*S EENTRO = 0.01171268 eigenvalues EBANDS = -5206.92057747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13103735 eV energy without entropy = -846.14275003 energy(sigma->0) = -846.13494158 -------------------------------------------------------------------------------------------------------- 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 -90.1920 2 -90.2385 3 -90.0198 4 -89.9991 5 -89.9415 6 -90.2147 7 -90.2395 8 -90.0949 9 -90.1885 10 -89.8620 11 -89.9776 12 -90.2906 13 -90.2044 14 -90.0439 15 -90.3345 16 -90.2186 17 -90.9330 18 -90.0130 19 -90.2223 20 -90.1848 21 -90.2394 22 -90.1339 23 -90.1203 24 -90.4904 25 -89.9965 26 -90.4237 27 -90.1827 28 -91.0791 29 -90.5532 30 -90.4384 31 -90.1740 32 -75.5136 33 -76.1717 34 -76.1171 35 -75.7931 36 -76.5268 37 -75.9757 38 -76.1135 39 -75.7439 40 -76.0815 41 -76.0579 42 -76.0881 43 -75.5132 44 -76.1039 45 -76.0942 46 -76.1111 47 -76.4365 48 -75.5399 49 -75.8823 50 -76.0742 51 -75.9101 52 -76.5092 53 -76.0993 54 -76.1270 55 -76.0085 56 -76.0726 57 -76.1697 58 -76.0712 59 -76.1882 60 -76.0424 61 -76.0078 62 -76.2306 63 -75.5436 64 -76.3532 65 -76.1020 66 -76.6779 67 -76.5738 68 -76.2830 69 -76.0818 70 -76.3501 71 -76.0912 72 -76.1809 73 -76.0731 74 -76.3671 75 -76.1768 76 -76.4085 77 -76.2013 78 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----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 0.005448 0.106949 0.177815 3.59852 1.21201 7.19910 -0.071287 -0.055654 0.030934 2.96087 0.86604 14.26906 0.090944 0.189068 0.149126 0.93550 3.87752 3.50982 -0.001800 -0.037035 0.064477 0.86725 3.72603 10.84013 0.178218 0.442184 -0.186934 3.38170 3.61775 5.35951 -0.005355 0.015050 0.008963 3.34592 3.41578 12.60352 -0.157402 -0.196057 -0.248962 1.21249 6.15458 8.95201 -0.095163 -0.209201 0.287495 3.65594 6.08705 7.18763 -0.022019 0.006351 0.133307 3.11357 5.81714 14.42589 0.266644 0.131621 0.250225 1.06302 8.73520 3.43736 0.002867 -0.001010 0.058828 0.81718 8.54004 10.86348 0.346489 -0.141759 0.068361 3.46113 8.49872 5.35635 -0.012625 -0.034630 0.007329 3.33015 8.19240 12.62240 0.039497 -0.048977 0.201278 6.04509 1.69179 9.06343 0.022873 -0.037300 -0.115869 8.42924 0.96791 7.22369 0.072664 -0.022200 -0.008293 7.91518 1.18901 14.45287 -0.105466 0.132825 0.168226 5.77098 3.59982 3.48316 0.047808 -0.012726 0.085818 5.80366 4.14238 10.80307 -0.260839 0.804813 -0.134929 8.20936 3.39079 5.37960 0.029805 0.033576 0.008522 8.12700 3.44475 12.55908 0.071107 -0.017953 0.174343 6.11699 6.61877 9.02632 -0.063105 -0.063412 0.191541 8.49158 5.89577 7.15046 0.049508 0.030875 0.104995 7.88635 6.38289 15.28928 0.598909 0.218348 0.129853 5.84218 8.47711 3.46119 0.041330 0.002124 0.093470 5.70641 9.01642 10.85556 0.392679 -0.652976 0.648342 8.30775 8.28976 5.30811 0.000185 0.011233 -0.010798 8.15388 8.33989 12.77116 0.024529 -0.179295 0.235855 9.39793 3.78003 15.24585 -0.090440 0.072833 0.102757 5.28811 2.17889 15.29322 -0.073874 -0.244520 -0.206826 5.77276 4.93148 16.80824 -0.578172 0.470710 2.023479 0.65333 0.17188 2.42458 -0.010579 -0.008389 -0.015244 0.74994 0.30361 10.27605 -0.117632 0.001267 -0.092412 2.89341 2.36961 6.29161 0.000911 0.031664 -0.010142 2.96119 1.84272 12.94850 0.011456 -0.080507 0.148908 1.46045 2.64167 2.52413 0.009119 0.028506 -0.024042 1.47769 2.71859 9.72552 -0.035159 -0.169207 -0.128967 4.03057 4.79419 6.27937 0.020105 -0.095574 -0.049429 3.47457 4.30551 13.97334 -0.026729 0.006277 -0.038423 4.48867 3.03385 4.31613 0.043913 -0.019679 -0.035615 4.32554 3.67707 11.26406 -0.425715 -0.607608 1.416336 2.12600 4.26732 4.55778 -0.056907 0.022313 -0.025960 1.89836 3.96549 12.04822 -0.100816 0.035593 -0.130250 2.56083 0.70821 8.35057 0.047129 -0.008360 -0.061393 1.47150 0.70915 14.92851 0.048291 -0.036890 -0.079861 0.09234 1.43359 7.87808 -0.052123 0.017708 -0.074105 8.73434 2.25160 15.41950 -0.069912 -0.046931 -0.042839 0.45069 5.09392 2.57366 -0.007138 0.001306 -0.008694 0.64666 5.15975 10.10701 -0.240320 0.157885 -0.438594 2.96019 7.25541 6.28748 -0.016387 0.070784 -0.052641 3.67412 6.71628 13.17914 -0.077415 -0.075782 -0.048741 1.57142 7.45479 2.50207 0.005972 -0.016244 -0.020001 1.35941 7.60751 9.65855 -0.030585 0.101361 -0.006284 4.06550 9.69238 6.28906 0.021917 -0.053196 -0.023992 3.64101 9.19433 13.86163 -0.013258 0.117989 0.010267 4.59993 7.91068 4.35144 0.035464 0.002124 -0.020172 4.24174 8.50351 11.33393 0.455334 0.177734 -0.503944 2.23129 9.13437 4.50555 -0.042331 0.023153 -0.019986 1.78599 8.43333 12.17521 -0.248068 0.029067 -0.155006 2.65578 5.64968 8.40041 0.070246 0.026441 -0.107377 0.23574 6.28246 7.66394 -0.029950 0.059255 -0.110036 9.01989 5.27597 15.89328 -0.352233 -0.128951 -0.110846 5.39286 9.64919 2.45196 0.008089 -0.012927 -0.024847 5.56414 0.80571 10.34677 0.092107 -0.052180 0.205737 7.92117 1.92295 6.01240 -0.027869 0.044829 -0.003764 7.62966 1.95207 13.02463 -0.050263 0.036648 -0.014751 6.29447 2.33133 2.54012 -0.012333 0.011444 -0.020772 6.37552 3.18754 9.61375 0.079291 -0.080112 0.131899 8.52188 4.35878 6.64657 -0.008600 -0.110368 -0.079351 8.94845 4.18287 13.73117 -0.095264 -0.017769 -0.124038 9.45771 3.23266 4.35854 0.077517 -0.024744 -0.044997 9.17844 3.20512 11.41567 1.240030 -0.309231 -1.895348 6.93539 3.97313 4.56129 -0.068425 0.017307 -0.031450 6.84163 4.25541 12.05438 -0.089925 0.054589 -0.037308 7.34988 0.97375 8.43341 -0.067056 0.018707 0.031453 6.49047 0.97882 15.26576 0.005299 0.439292 0.134557 4.90850 1.83569 7.92020 0.044160 0.006218 0.034454 3.85132 1.44931 15.52776 -0.146101 0.048341 -0.025101 5.35614 4.78866 2.48025 -0.007821 0.011697 -0.046889 5.68422 5.66589 10.26642 -0.167697 0.084174 -0.368753 8.00619 6.80270 5.89388 -0.031496 0.057039 -0.041187 8.08533 6.98953 13.74400 -0.272623 0.100426 -0.079678 6.33458 7.19421 2.52223 0.007388 0.003601 -0.022372 6.27448 8.11851 9.63065 -0.007410 0.094467 -0.103523 8.62408 9.22829 6.60010 0.009714 -0.051251 -0.028238 8.63139 9.53682 13.90609 -0.133998 -0.043419 0.013166 9.55504 8.15649 4.28762 0.082504 -0.022317 -0.031078 9.08290 8.09782 11.38952 -0.768019 0.260227 1.797932 7.03777 8.88650 4.49301 -0.083352 0.046470 -0.049969 6.71827 8.84584 12.16546 -0.073059 0.001282 -0.026170 7.51958 6.08489 8.43223 -0.002988 -0.013216 -0.052514 6.43911 5.65738 15.50463 0.467986 0.561409 -0.607513 5.02470 6.66391 7.83341 -0.022349 0.018120 -0.090778 3.93342 5.99456 15.85908 -0.171394 -0.244446 -0.752914 5.39081 3.42022 16.32427 -0.397091 -0.765658 -0.326853 5.28177 2.65175 13.70535 0.105808 0.193623 -0.081009 8.09210 7.60102 16.37356 -0.091182 0.106213 0.021176 1.17855 3.56426 15.75894 0.029043 0.052973 -0.001112 1.57857 6.31569 14.63669 -0.099523 0.003754 0.077081 6.94448 4.54476 17.92383 0.621838 -0.236346 0.005432 4.79344 5.76419 17.97346 -0.366096 -0.242905 -2.010708 0.96103 1.11568 2.52083 0.002283 -0.016712 -0.005112 1.90207 2.92574 1.70741 0.006823 -0.015991 0.009101 0.89076 5.98822 2.57460 0.007571 0.002656 0.001038 2.00258 7.70348 1.66802 -0.000993 -0.010509 0.025757 5.72800 0.84158 2.53904 0.005441 -0.012157 -0.020108 6.67070 2.59686 1.68494 0.003958 -0.011234 0.011172 5.73064 5.71084 2.54542 0.014731 0.013500 0.000385 6.72419 7.44694 1.66909 0.009284 -0.016646 0.019963 5.98320 2.23520 13.14778 -0.155477 0.043864 0.219722 0.78989 0.15291 14.49650 0.078550 0.063462 0.046405 7.49259 8.36270 16.28444 0.047967 -0.019487 0.055684 1.43939 2.61916 15.79009 -0.014337 0.029705 -0.013446 1.09856 5.99321 15.42452 -0.077525 0.059568 -0.057740 7.73963 5.08907 17.99674 0.131359 0.100730 -0.051482 5.07043 5.72119 18.87923 0.751717 -0.322942 0.941381 3.62776 6.47143 16.65908 0.019251 -0.210735 -0.245865 ----------------------------------------------------------------------------------- total drift: -0.018657 0.003608 0.058063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1310373533 eV energy without entropy= -846.1427500316 energy(sigma->0) = -846.13494158 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.978 0.495 2.103 4 0.627 0.982 0.503 2.113 5 0.622 0.990 0.524 2.136 6 0.619 0.975 0.509 2.103 7 0.604 0.919 0.465 1.988 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.979 0.494 2.101 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.628 1.001 0.530 2.159 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.945 0.469 2.033 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 1.034 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.617 0.928 0.453 1.998 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.598 0.886 0.428 1.912 29 0.623 0.953 0.471 2.047 30 0.619 0.952 0.476 2.047 31 0.605 0.912 0.451 1.968 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 4.228 35 1.236 2.976 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 2.996 0.006 4.238 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 3.001 0.006 4.243 44 1.235 2.991 0.006 4.232 45 1.239 2.967 0.010 4.216 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.990 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.942 0.006 4.190 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 1.242 2.989 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 4.245 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 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.242 2.939 0.006 4.187 77 1.231 3.005 0.005 4.241 78 1.241 2.971 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 2.959 0.004 4.192 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 2.946 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.238 2.958 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.240 2.980 0.006 4.226 93 1.231 3.007 0.005 4.242 94 1.237 2.977 0.009 4.222 95 1.227 3.001 0.004 4.232 96 1.244 2.979 0.010 4.233 97 1.245 2.952 0.011 4.207 98 1.245 2.957 0.011 4.213 99 1.244 2.962 0.011 4.217 100 1.243 2.962 0.010 4.215 101 1.244 2.948 0.011 4.202 102 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 0.146 0.006 0.000 0.152 111 0.147 0.006 0.000 0.153 112 0.152 0.006 0.000 0.159 113 0.147 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.162 0.006 0.000 0.169 117 0.145 0.006 0.000 0.152 -------------------------------------------------- tot 108.10 239.18 16.03 363.30 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1076.815 User time (sec): 890.541 System time (sec): 186.275 Elapsed time (sec): 1077.103 Maximum memory used (kb): 945184. Average memory used (kb): N/A Minor page faults: 303275 Major page faults: 0 Voluntary context switches: 22004