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 00:39:13 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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.348 0.537- 43 1.64 39 1.65 35 1.66 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.326 0.594 0.617- 39 1.62 99 1.64 51 1.64 94 1.71 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.656 0.651- 97 1.64 92 1.65 82 1.67 62 1.68 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.543 0.215 0.650- 95 1.63 78 1.63 96 1.65 76 1.68 31 0.574 0.513 0.707- 92 1.69 95 1.69 100 1.73 94 1.95 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.303 0.187 0.552- 3 1.64 7 1.66 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.357 0.439 0.595- 10 1.62 7 1.65 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.230 0.658- 17 1.65 29 1.68 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.377 0.687 0.563- 14 1.62 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.592- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 12 1.63 14 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.926 0.539 0.679- 29 1.67 24 1.68 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.200 0.556- 21 1.64 17 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.662- 30 1.63 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.833 0.719 0.585- 28 1.64 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.667 0.578 0.653- 24 1.65 31 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.409 0.607 0.681- 10 1.71 31 1.95 95 0.563 0.342 0.694- 30 1.63 31 1.69 96 0.542 0.270 0.583- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.167 0.646 0.626- 114 0.98 10 1.64 100 0.683 0.487 0.764- 115 0.99 31 1.73 101 0.438 0.636 0.776- 116 0.95 117 1.17 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.615 0.228 0.560- 96 0.98 111 0.082 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.675- 98 0.98 114 0.118 0.614 0.660- 99 0.98 115 0.777 0.524 0.769- 100 0.99 116 0.499 0.607 0.805- 101 0.95 117 0.386 0.665 0.733- 101 1.17 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) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.302781670 0.088275890 0.608865600 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343063400 0.347720820 0.536679780 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.325755840 0.594095820 0.617206020 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343157880 0.839626520 0.538981930 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813952160 0.121647480 0.616690370 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835581130 0.353050840 0.535956870 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.817502030 0.656434420 0.651340750 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838840620 0.855909760 0.544736450 0.964874810 0.387244170 0.650698970 0.543117050 0.215056840 0.650197620 0.573793910 0.512947000 0.707352830 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302695830 0.187049670 0.552318150 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.357106550 0.439327690 0.595462730 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195746960 0.406728040 0.513796680 0.264636230 0.071637870 0.356300840 0.151265840 0.071817180 0.637387170 0.011309780 0.146078830 0.336132900 0.896388420 0.230480080 0.658190630 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.376799560 0.687211920 0.562744470 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374922580 0.944026510 0.591552970 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184284740 0.865159470 0.519626480 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925719010 0.539156350 0.678913690 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783657110 0.200253540 0.555982010 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920007470 0.428532580 0.585879170 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703355730 0.436061360 0.514480170 0.756106810 0.098888730 0.359836870 0.668185740 0.096875860 0.650989720 0.505562790 0.187344010 0.337930610 0.392750680 0.148608340 0.662416500 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.833474350 0.718597550 0.585408190 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886246200 0.978164170 0.593554720 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690720700 0.907104820 0.519192260 0.773522520 0.623413830 0.359786520 0.667272040 0.577605430 0.652958900 0.517488120 0.682834440 0.334225970 0.409360380 0.607379490 0.681169010 0.562718970 0.342327620 0.694404690 0.541971220 0.269911490 0.583372020 0.829564960 0.779724870 0.698906970 0.121307390 0.366004270 0.673119340 0.167246990 0.645992060 0.626100550 0.683178580 0.487420490 0.764445560 0.437702770 0.635650930 0.776047610 0.100458740 0.113454070 0.107461230 0.197031780 0.299209550 0.072740640 0.093246940 0.613493230 0.109756190 0.207345730 0.789519700 0.071059290 0.589663470 0.085324850 0.108238540 0.686406930 0.265457860 0.071781510 0.589933780 0.585027150 0.108510550 0.691895640 0.763191920 0.071104820 0.614936630 0.228154200 0.560153190 0.081726040 0.014832940 0.619044290 0.767965120 0.857724670 0.694909930 0.148406220 0.269114270 0.674638680 0.118276070 0.613520500 0.659818810 0.776881850 0.524298170 0.769021700 0.498756810 0.606619630 0.805412630 0.386367790 0.664722310 0.732661010 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) 0.12545864 0.12944061 0.38601512 0.37112779 0.12333916 0.30715086 0.30278167 0.08827589 0.60886560 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34306340 0.34772082 0.53667978 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32575584 0.59409582 0.61720602 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34315788 0.83962652 0.53898193 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81395216 0.12164748 0.61669037 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83558113 0.35305084 0.53595687 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81750203 0.65643442 0.65134075 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83884062 0.85590976 0.54473645 0.96487481 0.38724417 0.65069897 0.54311705 0.21505684 0.65019762 0.57379391 0.51294700 0.70735283 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30269583 0.18704967 0.55231815 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35710655 0.43932769 0.59546273 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19574696 0.40672804 0.51379668 0.26463623 0.07163787 0.35630084 0.15126584 0.07181718 0.63738717 0.01130978 0.14607883 0.33613290 0.89638842 0.23048008 0.65819063 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37679956 0.68721192 0.56274447 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37492258 0.94402651 0.59155297 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18428474 0.86515947 0.51962648 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92571901 0.53915635 0.67891369 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78365711 0.20025354 0.55598201 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92000747 0.42853258 0.58587917 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70335573 0.43606136 0.51448017 0.75610681 0.09888873 0.35983687 0.66818574 0.09687586 0.65098972 0.50556279 0.18734401 0.33793061 0.39275068 0.14860834 0.66241650 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83347435 0.71859755 0.58540819 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88624620 0.97816417 0.59355472 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69072070 0.90710482 0.51919226 0.77352252 0.62341383 0.35978652 0.66727204 0.57760543 0.65295890 0.51748812 0.68283444 0.33422597 0.40936038 0.60737949 0.68116901 0.56271897 0.34232762 0.69440469 0.54197122 0.26991149 0.58337202 0.82956496 0.77972487 0.69890697 0.12130739 0.36600427 0.67311934 0.16724699 0.64599206 0.62610055 0.68317858 0.48742049 0.76444556 0.43770277 0.63565093 0.77604761 0.10045874 0.11345407 0.10746123 0.19703178 0.29920955 0.07274064 0.09324694 0.61349323 0.10975619 0.20734573 0.78951970 0.07105929 0.58966347 0.08532485 0.10823854 0.68640693 0.26545786 0.07178151 0.58993378 0.58502715 0.10851055 0.69189564 0.76319192 0.07110482 0.61493663 0.22815420 0.56015319 0.08172604 0.01483294 0.61904429 0.76796512 0.85772467 0.69490993 0.14840622 0.26911427 0.67463868 0.11827607 0.61352050 0.65981881 0.77688185 0.52429817 0.76902170 0.49875681 0.60661963 0.80541263 0.38636779 0.66472231 0.73266101 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95040148 0.86018852 14.26430844 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34291955 3.38830294 12.57316215 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.17426915 5.78905978 14.45970513 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34384019 8.18158949 12.62709618 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.93141031 1.18537197 14.44762465 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14216992 3.44024036 12.55622604 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.96600138 6.39650705 15.25940266 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17393143 8.34025859 12.76191123 9.40204891 3.77343111 15.24436725 5.29230633 2.09558267 15.23262178 5.59123147 4.99831971 16.57163575 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94956503 1.82267184 12.93953288 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47976050 4.28094960 13.95031029 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90742102 3.96328817 12.03706420 2.57870011 0.69806233 8.34730206 1.47398275 0.69980958 14.93250265 0.11020612 1.42343886 7.87481402 8.73469561 2.24587165 15.41987946 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67165549 6.69641286 13.18379736 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65336559 9.19889640 13.85871368 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79572948 8.43039073 12.17364289 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.02050226 5.25371200 15.90537268 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63620565 1.95133457 13.02536862 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96484719 4.17575859 13.72578971 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85372331 4.24912143 12.05307679 7.36774671 0.96360343 8.43014304 6.51101567 0.94398938 15.25117884 4.92636561 1.82553998 7.91693019 3.82708831 1.44808722 15.51888179 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12164078 7.00224448 13.71475574 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63586657 9.53154469 13.90561004 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73060353 8.83911964 12.16347013 7.53745096 6.07474385 8.42896346 6.50211228 5.62837214 15.29731216 5.04256984 6.65375729 7.83013907 3.98893854 5.91850011 15.95820959 5.48331371 3.33574987 16.26829087 5.28114100 2.63010393 13.66705301 8.08354643 7.59788865 16.37376884 1.18205803 3.56646273 15.76962450 1.62970819 6.29475335 14.66808333 6.65711070 4.74958123 17.90918596 4.26511586 6.19398607 18.18099507 0.97890211 1.10553276 2.51756731 1.91994071 2.91559360 1.70414444 0.90862802 5.97807435 2.57133290 2.02044314 7.69333260 1.66475431 5.74586954 0.83143264 2.53577788 6.68856878 2.58670633 1.68167425 5.74850353 5.70069176 2.54215044 6.74205252 7.43678629 1.66582097 5.99213930 2.22320753 13.12308969 0.79636469 0.14453691 14.50277153 7.48329788 8.35794366 16.28012747 1.44611770 2.62233556 15.80521911 1.15251987 5.97834008 15.45802394 7.57018535 5.10892914 18.01639430 4.86004596 5.91109579 18.86894936 3.76489138 6.47726690 17.16454769 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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 1358 (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) : 0.4226717E+04 (-0.2384845E+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 = 45942.83996576 -Hartree energ DENC = -76071.36811922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.10974539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02475092 eigenvalues EBANDS = -1916.94971543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.71654382 eV energy without entropy = 4226.69179290 energy(sigma->0) = 4226.70829352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4651932E+04 (-0.4556402E+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 = 45942.83996576 -Hartree energ DENC = -76071.36811922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.10974539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02290620 eigenvalues EBANDS = -6568.87985724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.21544271 eV energy without entropy = -425.23834891 energy(sigma->0) = -425.22307811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147782E+03 (-0.5124573E+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 = 45942.83996576 -Hartree energ DENC = -76071.36811922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.10974539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02418092 eigenvalues EBANDS = -7083.65937284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -939.99368359 eV energy without entropy = -940.01786451 energy(sigma->0) = -940.00174390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1240048E+02 (-0.1235524E+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 = 45942.83996576 -Hartree energ DENC = -76071.36811922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.10974539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02425217 eigenvalues EBANDS = -7096.05992347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.39416297 eV energy without entropy = -952.41841514 energy(sigma->0) = -952.40224703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3974549E+00 (-0.3969510E+00) number of electron 560.0000294 magnetization augmentation part 51.8648322 magnetization Broyden mixing: rms(total) = 0.80820E+01 rms(broyden)= 0.80764E+01 rms(prec ) = 0.83956E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -76071.36811922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.10974539 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02430651 eigenvalues EBANDS = -7096.45743270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.79161786 eV energy without entropy = -952.81592437 energy(sigma->0) = -952.79972003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079378E+03 (-0.4715536E+02) number of electron 560.0000248 magnetization augmentation part 42.1656527 magnetization Broyden mixing: rms(total) = 0.37377E+01 rms(broyden)= 0.37353E+01 rms(prec ) = 0.37702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 1.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77378.90997386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.83490887 PAW double counting = 45651.06881699 -45254.33655631 entropy T*S EENTRO = 0.02487669 eigenvalues EBANDS = -5741.09302958 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.85382045 eV energy without entropy = -844.87869714 energy(sigma->0) = -844.86211268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.3952491E+00 (-0.1427579E+01) number of electron 560.0000248 magnetization augmentation part 41.5202214 magnetization Broyden mixing: rms(total) = 0.14559E+01 rms(broyden)= 0.14557E+01 rms(prec ) = 0.14840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 1.2711 1.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77585.05294154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.46291381 PAW double counting = 64845.36732413 -64448.19750710 entropy T*S EENTRO = 0.02557870 eigenvalues EBANDS = -5545.62107606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.45857131 eV energy without entropy = -844.48415001 energy(sigma->0) = -844.46709755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3222450E+00 (-0.9468098E-01) number of electron 560.0000248 magnetization augmentation part 41.7208310 magnetization Broyden mixing: rms(total) = 0.59975E+00 rms(broyden)= 0.59970E+00 rms(prec ) = 0.61723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5487 1.0813 1.0813 2.4835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77687.02077359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.39605069 PAW double counting = 74649.89782708 -74252.79462368 entropy T*S EENTRO = 0.02470701 eigenvalues EBANDS = -5447.19665056 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.13632631 eV energy without entropy = -844.16103331 energy(sigma->0) = -844.14456197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.4700682E-01 (-0.4141580E-01) number of electron 560.0000249 magnetization augmentation part 41.6504680 magnetization Broyden mixing: rms(total) = 0.94297E-01 rms(broyden)= 0.94105E-01 rms(prec ) = 0.10610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.5277 1.1295 1.1295 0.8768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77815.44461015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.14186850 PAW double counting = 82345.36806618 -81948.81049490 entropy T*S EENTRO = 0.02541928 eigenvalues EBANDS = -5323.92670515 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.08931949 eV energy without entropy = -844.11473877 energy(sigma->0) = -844.09779258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.1744417E-02 (-0.6135331E-02) number of electron 560.0000248 magnetization augmentation part 41.6190013 magnetization Broyden mixing: rms(total) = 0.67686E-01 rms(broyden)= 0.67506E-01 rms(prec ) = 0.77344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.5516 1.5772 1.0182 1.0182 0.6273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77836.72429048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.65535133 PAW double counting = 82160.31035536 -81763.73577692 entropy T*S EENTRO = 0.02506292 eigenvalues EBANDS = -5303.17541403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.08757507 eV energy without entropy = -844.11263799 energy(sigma->0) = -844.09592938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.4804146E-02 (-0.8482773E-03) number of electron 560.0000248 magnetization augmentation part 41.6204729 magnetization Broyden mixing: rms(total) = 0.35311E-01 rms(broyden)= 0.35279E-01 rms(prec ) = 0.45738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 2.5977 2.1479 1.0688 1.0688 1.0007 0.6795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77853.44566492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.87000926 PAW double counting = 81845.74310873 -81449.08782130 entropy T*S EENTRO = 0.02573716 eigenvalues EBANDS = -5286.74527659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.08277093 eV energy without entropy = -844.10850808 energy(sigma->0) = -844.09134998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.4599648E-02 (-0.7008231E-03) number of electron 560.0000248 magnetization augmentation part 41.6235354 magnetization Broyden mixing: rms(total) = 0.13262E-01 rms(broyden)= 0.13232E-01 rms(prec ) = 0.24092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.8080 2.5277 1.1387 1.1387 0.9472 0.9472 0.7103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77873.70837436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.03221529 PAW double counting = 81524.40469588 -81127.66501041 entropy T*S EENTRO = 0.02585558 eigenvalues EBANDS = -5266.72469001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.07817128 eV energy without entropy = -844.10402686 energy(sigma->0) = -844.08678981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.8448761E-04 (-0.4624326E-03) number of electron 560.0000248 magnetization augmentation part 41.6262025 magnetization Broyden mixing: rms(total) = 0.12717E-01 rms(broyden)= 0.12695E-01 rms(prec ) = 0.18792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 2.8002 2.5869 1.1612 1.1612 1.0990 1.0990 0.7558 0.7558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77888.57132710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10905322 PAW double counting = 81397.39223479 -81000.61390538 entropy T*S EENTRO = 0.02588975 eigenvalues EBANDS = -5251.97716881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.07808679 eV energy without entropy = -844.10397654 energy(sigma->0) = -844.08671671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2101770E-02 (-0.2079884E-03) number of electron 560.0000248 magnetization augmentation part 41.6229906 magnetization Broyden mixing: rms(total) = 0.10109E-01 rms(broyden)= 0.10083E-01 rms(prec ) = 0.14665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 3.0833 2.5427 1.4458 1.0299 1.0299 1.0785 0.7715 0.8192 0.8192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77896.72356083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15156009 PAW double counting = 81429.95369243 -81033.18178565 entropy T*S EENTRO = 0.02592221 eigenvalues EBANDS = -5243.86315355 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.08018856 eV energy without entropy = -844.10611077 energy(sigma->0) = -844.08882930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2617678E-02 (-0.7378734E-04) number of electron 560.0000248 magnetization augmentation part 41.6243444 magnetization Broyden mixing: rms(total) = 0.63969E-02 rms(broyden)= 0.63591E-02 rms(prec ) = 0.95796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6160 4.2221 2.8530 2.4996 1.0743 1.0743 1.0779 1.0779 0.8987 0.6913 0.6913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77905.28709044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.17949273 PAW double counting = 81462.19379443 -81065.41247429 entropy T*S EENTRO = 0.02593155 eigenvalues EBANDS = -5235.33959696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.08280624 eV energy without entropy = -844.10873779 energy(sigma->0) = -844.09145009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.4848422E-02 (-0.1306986E-03) number of electron 560.0000248 magnetization augmentation part 41.6236520 magnetization Broyden mixing: rms(total) = 0.45179E-02 rms(broyden)= 0.45095E-02 rms(prec ) = 0.53167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5952 4.9017 2.6483 2.4854 1.0035 1.0035 1.1072 1.1072 0.9571 0.9571 0.6879 0.6879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77916.14012010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20493599 PAW double counting = 81538.46396237 -81141.69036513 entropy T*S EENTRO = 0.02597483 eigenvalues EBANDS = -5224.50917937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.08765466 eV energy without entropy = -844.11362949 energy(sigma->0) = -844.09631294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.8781073E-03 (-0.3748596E-04) number of electron 560.0000248 magnetization augmentation part 41.6227596 magnetization Broyden mixing: rms(total) = 0.26479E-02 rms(broyden)= 0.26449E-02 rms(prec ) = 0.34332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5608 5.2604 2.6454 2.4517 1.3308 1.0160 1.0160 1.0225 1.0225 0.9559 0.7038 0.6524 0.6524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77917.61986705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21470370 PAW double counting = 81516.51442067 -81119.74040484 entropy T*S EENTRO = 0.02598827 eigenvalues EBANDS = -5223.04051028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.08853277 eV energy without entropy = -844.11452104 energy(sigma->0) = -844.09719553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.8821599E-03 (-0.4506649E-05) number of electron 560.0000248 magnetization augmentation part 41.6228287 magnetization Broyden mixing: rms(total) = 0.16977E-02 rms(broyden)= 0.16973E-02 rms(prec ) = 0.23282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7402 6.6726 2.9989 2.4752 2.1560 1.1291 1.1291 1.0388 1.0388 0.8888 0.8888 0.8127 0.6973 0.6973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77918.55542314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21236873 PAW double counting = 81510.44651481 -81113.67250919 entropy T*S EENTRO = 0.02599178 eigenvalues EBANDS = -5222.10349466 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.08941493 eV energy without entropy = -844.11540671 energy(sigma->0) = -844.09807886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.1144023E-02 (-0.6197377E-05) number of electron 560.0000248 magnetization augmentation part 41.6228856 magnetization Broyden mixing: rms(total) = 0.93406E-03 rms(broyden)= 0.93278E-03 rms(prec ) = 0.11691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7649 7.2219 3.1662 2.5413 2.2623 1.2736 0.9567 0.9567 1.0848 1.0848 0.9780 0.8969 0.8969 0.6940 0.6940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77919.74262452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20539172 PAW double counting = 81511.19721559 -81114.42522611 entropy T*S EENTRO = 0.02599324 eigenvalues EBANDS = -5220.90844562 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.09055895 eV energy without entropy = -844.11655219 energy(sigma->0) = -844.09922336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.2563858E-03 (-0.3553748E-05) number of electron 560.0000248 magnetization augmentation part 41.6233403 magnetization Broyden mixing: rms(total) = 0.47735E-03 rms(broyden)= 0.47603E-03 rms(prec ) = 0.61747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7613 7.5866 3.3855 2.6004 2.4317 1.3812 0.9426 0.9426 1.0524 1.0524 1.0261 1.0261 0.8033 0.8033 0.6927 0.6927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77919.88920135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20348591 PAW double counting = 81509.55520258 -81112.78218530 entropy T*S EENTRO = 0.02599311 eigenvalues EBANDS = -5220.76124704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.09081534 eV energy without entropy = -844.11680845 energy(sigma->0) = -844.09947971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1031474E-03 (-0.6039730E-06) number of electron 560.0000248 magnetization augmentation part 41.6232164 magnetization Broyden mixing: rms(total) = 0.44794E-03 rms(broyden)= 0.44753E-03 rms(prec ) = 0.51669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7809 7.6753 3.6096 2.7671 2.4387 1.7002 1.2102 1.2102 0.9502 0.9502 1.0535 1.0535 0.8334 0.8334 0.8088 0.6997 0.6997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77919.90319889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20434783 PAW double counting = 81507.71918506 -81110.94607130 entropy T*S EENTRO = 0.02599259 eigenvalues EBANDS = -5220.74831053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.09091848 eV energy without entropy = -844.11691108 energy(sigma->0) = -844.09958268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4851384E-04 (-0.2955681E-06) number of electron 560.0000248 magnetization augmentation part 41.6232121 magnetization Broyden mixing: rms(total) = 0.32097E-03 rms(broyden)= 0.32075E-03 rms(prec ) = 0.35794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8297 8.0145 4.3193 2.8266 2.5014 1.9749 1.3682 0.9716 0.9716 1.0962 1.0962 0.9376 0.9376 0.9036 0.9036 0.8956 0.6931 0.6931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77919.88174587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20479172 PAW double counting = 81507.74315428 -81110.96945733 entropy T*S EENTRO = 0.02599221 eigenvalues EBANDS = -5220.77083875 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.09096700 eV energy without entropy = -844.11695920 energy(sigma->0) = -844.09963107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1719611E-04 (-0.1749014E-06) number of electron 560.0000248 magnetization augmentation part 41.6231405 magnetization Broyden mixing: rms(total) = 0.14928E-03 rms(broyden)= 0.14890E-03 rms(prec ) = 0.16871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8063 7.9785 4.5183 2.8611 2.4957 1.9940 1.5187 1.1450 1.1450 0.9679 0.9679 1.0887 1.0887 0.9596 0.8249 0.8249 0.6978 0.6978 0.7392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77919.87975574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20547009 PAW double counting = 81508.03293460 -81111.25922463 entropy T*S EENTRO = 0.02599275 eigenvalues EBANDS = -5220.77353802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.09098419 eV energy without entropy = -844.11697695 energy(sigma->0) = -844.09964845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3192341E-05 (-0.7240084E-07) number of electron 560.0000248 magnetization augmentation part 41.6231405 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45942.83996576 -Hartree energ DENC = -77919.88027101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20570171 PAW double counting = 81508.17858233 -81111.40494691 entropy T*S EENTRO = 0.02599322 eigenvalues EBANDS = -5220.77318347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.09098739 eV energy without entropy = -844.11698060 energy(sigma->0) = -844.09965179 -------------------------------------------------------------------------------------------------------- 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 -90.2287 2 -90.2559 3 -90.0823 4 -89.9805 5 -89.9847 6 -90.2133 7 -90.3240 8 -90.1229 9 -90.2028 10 -90.0667 11 -89.9566 12 -90.3211 13 -90.2019 14 -90.1717 15 -90.3695 16 -90.2355 17 -91.0211 18 -89.9937 19 -90.2783 20 -90.1835 21 -90.3254 22 -90.1624 23 -90.1337 24 -90.5720 25 -89.9755 26 -90.4526 27 -90.1798 28 -91.0649 29 -90.6726 30 -90.4397 31 -91.1602 32 -75.4853 33 -76.2074 34 -76.1256 35 -75.9147 36 -76.4997 37 -76.0342 38 -76.1201 39 -75.7491 40 -76.0707 41 -76.1400 42 -76.0786 43 -75.6599 44 -76.1325 45 -76.2124 46 -76.1363 47 -76.5811 48 -75.5127 49 -75.9140 50 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0.444233 1.08088 8.72505 3.43409 0.001147 -0.007080 0.018845 0.83505 8.52989 10.86021 0.263999 -0.130169 -0.031129 3.47900 8.48857 5.35309 -0.010471 -0.033934 -0.016829 3.34384 8.18159 12.62710 0.042315 -0.041941 0.057262 6.06295 1.68164 9.06016 0.025503 -0.048115 -0.143219 8.44711 0.95776 7.22042 0.074419 -0.020356 -0.046283 7.93141 1.18537 14.44762 -0.094124 -0.013969 0.040459 5.78885 3.58967 3.47989 0.044095 -0.030007 0.045348 5.82152 4.13223 10.79981 -0.287104 0.834638 -0.178482 8.22723 3.38064 5.37634 0.024449 0.044774 -0.026481 8.14217 3.44024 12.55623 0.025929 -0.016146 0.009617 6.13485 6.60862 9.02305 -0.059471 -0.062047 0.172441 8.50944 5.88563 7.14719 0.059744 0.031577 0.078621 7.96600 6.39651 15.25940 -0.690328 -0.226440 0.016669 5.86005 8.46696 3.45793 0.044875 0.001562 0.060334 5.72428 9.00627 10.85230 0.344186 -0.650058 0.616721 8.32562 8.27961 5.30484 0.003921 0.009131 -0.048432 8.17393 8.34026 12.76191 -0.017739 0.097796 -0.024321 9.40205 3.77343 15.24437 0.048200 -0.072238 0.041603 5.29231 2.09558 15.23262 -0.089733 0.652753 0.345973 5.59123 4.99832 16.57164 0.329220 -0.112363 -0.046931 0.67119 0.16173 2.42132 -0.009109 -0.012469 -0.004168 0.76780 0.29346 10.27278 -0.116506 0.024868 -0.102282 2.91128 2.35946 6.28834 0.002634 0.022732 0.005515 2.94957 1.82267 12.93953 -0.033243 0.060903 -0.039994 1.47831 2.63152 2.52086 0.010282 0.032416 -0.012351 1.49556 2.70844 9.72226 -0.021486 -0.160683 -0.100435 4.04844 4.78404 6.27610 0.022098 -0.087788 -0.036821 3.47976 4.28095 13.95031 0.036463 -0.024089 0.051480 4.50654 3.02370 4.31286 0.041384 -0.020431 -0.018454 4.34341 3.66693 11.26079 -0.506211 -0.662205 1.266101 2.14386 4.25717 4.55451 -0.052349 0.023214 -0.010496 1.90742 3.96329 12.03706 0.018051 0.019359 0.010498 2.57870 0.69806 8.34730 0.037814 -0.003477 -0.045714 1.47398 0.69981 14.93250 -0.069964 0.003365 0.003266 0.11021 1.42344 7.87481 -0.046340 0.024042 -0.054860 8.73470 2.24587 15.41988 0.025337 0.053353 0.023607 0.46855 5.08377 2.57039 -0.004071 -0.004932 0.001560 0.66453 5.14960 10.10374 -0.251732 0.161061 -0.454913 2.97805 7.24526 6.28421 -0.016610 0.063486 -0.036383 3.67166 6.69641 13.18380 0.087539 0.129131 0.158532 1.58928 7.44464 2.49881 0.007179 -0.009746 -0.006055 1.37728 7.59736 9.65529 -0.024280 0.111248 0.017713 4.08337 9.68223 6.28579 0.020400 -0.043354 -0.007987 3.65337 9.19890 13.85871 -0.022106 -0.078099 -0.068893 4.61780 7.90053 4.34818 0.026757 0.003251 -0.001720 4.25961 8.49336 11.33067 0.246996 0.076383 -0.242282 2.24916 9.12422 4.50229 -0.035285 0.025925 -0.002038 1.79573 8.43039 12.17364 0.035274 -0.034154 0.007064 2.67365 5.63953 8.39714 0.067420 0.022459 -0.091601 0.25361 6.27231 7.66067 -0.020735 0.061672 -0.097905 9.02050 5.25371 15.90537 -0.132466 0.103942 0.007613 5.41072 9.63904 2.44869 0.006783 -0.011937 -0.011858 5.58200 0.79556 10.34351 0.081509 -0.035925 0.206126 7.93904 1.91280 6.00913 -0.028665 0.039186 0.009050 7.63621 1.95133 13.02537 0.034848 0.037008 -0.031011 6.31234 2.32119 2.53686 -0.015724 0.017826 -0.010235 6.39338 3.17739 9.61049 0.077909 -0.069130 0.156639 8.53974 4.34863 6.64330 -0.012781 -0.101534 -0.063905 8.96485 4.17576 13.72579 0.029255 0.038030 0.020757 9.47558 3.22251 4.35528 0.067333 -0.026365 -0.029229 9.19630 3.19497 11.41241 1.116467 -0.317122 -1.782182 6.95325 3.96298 4.55802 -0.058017 0.016175 -0.014634 6.85372 4.24912 12.05308 0.011994 0.012345 -0.017162 7.36775 0.96360 8.43014 -0.073972 0.022506 0.047491 6.51102 0.94399 15.25118 -0.135917 0.155507 0.011833 4.92637 1.82554 7.91693 0.054039 0.012453 0.052213 3.82709 1.44809 15.51888 0.192179 -0.004147 -0.016466 5.37401 4.77851 2.47698 -0.007677 0.006263 -0.035118 5.70209 5.65574 10.26315 -0.185246 0.070310 -0.361864 8.02405 6.79255 5.89061 -0.033232 0.052470 -0.025804 8.12164 7.00224 13.71476 0.094980 -0.143472 0.192681 6.35244 7.18407 2.51896 0.010784 0.009862 -0.010656 6.29235 8.10836 9.62738 -0.007740 0.100274 -0.090756 8.64195 9.21814 6.59683 0.009011 -0.041676 -0.011278 8.63587 9.53154 13.90561 0.028531 0.008156 -0.017270 9.57290 8.14634 4.28435 0.076404 -0.024345 -0.015533 9.10077 8.08767 11.38626 -0.727861 0.341034 1.662492 7.05564 8.87635 4.48975 -0.073192 0.044042 -0.032840 6.73060 8.83912 12.16347 0.034171 0.003448 0.000820 7.53745 6.07474 8.42896 -0.006950 -0.013048 -0.036986 6.50211 5.62837 15.29731 -0.199504 0.233703 0.710123 5.04257 6.65376 7.83014 -0.013126 0.018708 -0.077173 3.98894 5.91850 15.95821 0.456463 -0.673491 -0.803549 5.48331 3.33575 16.26829 -0.552891 0.830410 -0.112942 5.28114 2.63010 13.66705 -0.011738 -0.131185 0.018918 8.08355 7.59789 16.37377 0.014220 -0.074049 -0.058607 1.18206 3.56646 15.76962 -0.037124 -0.053316 -0.039089 1.62971 6.29475 14.66808 0.269081 -0.022771 0.251076 6.65711 4.74958 17.90919 -0.673590 0.769081 -0.361001 4.26512 6.19399 18.18100 -0.327672 -0.338124 -1.632779 0.97890 1.10553 2.51757 0.002673 -0.016367 -0.007815 1.91994 2.91559 1.70414 0.006975 -0.015782 0.004633 0.90863 5.97807 2.57133 0.008226 0.005757 -0.003058 2.02044 7.69333 1.66475 -0.000517 -0.012323 0.018689 5.74587 0.83143 2.53578 0.004446 -0.013240 -0.022917 6.68857 2.58671 1.68167 0.002333 -0.011485 0.008270 5.74850 5.70069 2.54215 0.014155 0.015087 -0.003552 6.74205 7.43679 1.66582 0.007269 -0.017642 0.014497 5.99214 2.22321 13.12309 -0.031121 -0.010662 -0.026253 0.79636 0.14454 14.50277 -0.085347 -0.042999 -0.022783 7.48330 8.35794 16.28013 0.035326 -0.029918 -0.004398 1.44612 2.62234 15.80522 0.002731 0.050143 -0.007684 1.15252 5.97834 15.45802 -0.013519 0.021424 0.048487 7.57019 5.10893 18.01639 -0.879601 0.105375 -0.493260 4.86005 5.91110 18.86895 0.445532 0.198529 0.676577 3.76489 6.47727 17.16455 1.429970 -1.341570 0.500842 ----------------------------------------------------------------------------------- total drift: 0.029966 0.026096 0.035504 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.0909873867 eV energy without entropy= -844.1169806018 energy(sigma->0) = -844.09965179 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.990 0.506 2.128 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.921 0.467 1.992 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.949 0.466 2.038 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.625 0.989 0.518 2.131 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.049 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.616 0.926 0.450 1.992 25 0.629 0.983 0.500 2.112 26 0.616 0.966 0.503 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.439 1.939 29 0.623 0.955 0.472 2.050 30 0.624 0.962 0.482 2.068 31 0.589 0.780 0.333 1.702 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.235 2.994 0.006 4.235 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.240 2.972 0.010 4.222 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 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 1.237 2.985 0.006 4.228 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 3.002 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.196 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.001 0.005 4.240 70 1.241 2.998 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 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.949 0.007 4.197 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.970 0.005 4.204 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.242 2.948 0.006 4.195 93 1.231 3.007 0.005 4.242 94 1.246 2.888 0.005 4.138 95 1.231 2.967 0.004 4.202 96 1.246 2.979 0.010 4.236 97 1.244 2.952 0.011 4.206 98 1.246 2.955 0.011 4.212 99 1.246 2.955 0.011 4.211 100 1.241 2.922 0.009 4.171 101 1.226 2.940 0.007 4.173 102 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 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.147 0.005 0.000 0.152 116 0.151 0.007 0.000 0.158 117 0.097 0.004 0.000 0.101 -------------------------------------------------- tot 108.02 238.88 15.90 362.81 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1088.934 User time (sec): 901.512 System time (sec): 187.421 Elapsed time (sec): 1089.230 Maximum memory used (kb): 941356. Average memory used (kb): N/A Minor page faults: 302063 Major page faults: 0 Voluntary context switches: 22803