iterations/neb0_image05_iter7_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 21:32:34 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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 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 1.59 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- 39 1.63 43 1.64 35 1.65 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 0.324 0.594 0.616- 39 1.63 99 1.64 51 1.65 94 1.67 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- 51 1.61 57 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 0.121 0.617- 66 1.64 76 1.65 47 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 68 1.63 74 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 0.817 0.657 0.651- 92 1.63 97 1.63 82 1.65 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 1.65 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.215 0.650- 95 1.60 78 1.61 96 1.64 76 1.67 31 0.585 0.503 0.704- 92 1.61 95 1.64 100 1.69 94 2.10 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 1.65 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 0.438 0.595- 10 1.63 7 1.63 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 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.152 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.897 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 0.688 0.562- 14 1.61 10 1.65 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 0.925 0.540 0.678- 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 0.428 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 0.515- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.150 0.662- 30 1.61 3 1.65 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 0.718 0.586- 28 1.65 24 1.65 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 1.72 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 0.671 0.576 0.654- 31 1.61 24 1.63 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.406 0.606 0.679- 10 1.67 31 2.10 95 0.568 0.337 0.695- 30 1.60 31 1.64 96 0.542 0.270 0.584- 110 0.98 30 1.64 97 0.829 0.779 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.165 0.646 0.626- 114 0.98 10 1.64 100 0.685 0.486 0.762- 115 1.00 31 1.69 101 0.429 0.644 0.778- 116 1.22 102 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 0.613 0.660- 99 0.98 115 0.779 0.522 0.770- 100 1.00 116 0.513 0.595 0.811- 101 1.22 117 0.358 0.691 0.731- 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 0.303563980 0.088553260 0.608990860 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343042190 0.347630300 0.536685300 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.323781040 0.593513320 0.616175740 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343218610 0.839751710 0.538990880 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813576400 0.121254160 0.616597560 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835904880 0.353043100 0.535976140 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.817459090 0.656985830 0.651291890 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838753650 0.855646730 0.544769300 0.965178380 0.387089910 0.650759900 0.543735130 0.215169890 0.650247250 0.585053560 0.502797870 0.704038510 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302548880 0.187117180 0.552411190 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356872410 0.438116100 0.594871760 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195661090 0.406605090 0.513744150 0.264636230 0.071637870 0.356300840 0.151577460 0.071706020 0.637398390 0.011309780 0.146078830 0.336132900 0.896686140 0.230110990 0.658164640 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.376877080 0.688020330 0.562212410 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374853400 0.944117690 0.591599240 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184255760 0.865091830 0.519572350 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925392940 0.539634210 0.678476190 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783506490 0.200359150 0.556008250 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.919949840 0.428316250 0.586020300 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703443590 0.435939990 0.514549070 0.756106810 0.098888730 0.359836870 0.667959030 0.097620350 0.651007860 0.505562790 0.187344010 0.337930610 0.394247970 0.150255440 0.662480150 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.832887520 0.718081240 0.585811800 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886245770 0.978006040 0.593552350 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690866740 0.907012070 0.519255170 0.773522520 0.623413830 0.359786520 0.671026460 0.576148060 0.654193920 0.517488120 0.682834440 0.334225970 0.405928200 0.606189800 0.678610650 0.567811360 0.337032720 0.694799510 0.542025360 0.269713270 0.583865480 0.829134080 0.779231150 0.698677160 0.120792390 0.366037960 0.673172740 0.165310060 0.646460620 0.625789000 0.685143640 0.486113020 0.762483740 0.428852770 0.644387580 0.778308670 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 0.614533040 0.228233060 0.560350170 0.081780430 0.014775710 0.619056250 0.768019110 0.857521130 0.694795290 0.148191710 0.269363450 0.674649230 0.118481060 0.613181960 0.659910510 0.779119830 0.521619700 0.770493580 0.512727270 0.595258620 0.811319990 0.358041290 0.690741870 0.730782080 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 0.30356398 0.08855326 0.60899086 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34304219 0.34763030 0.53668530 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32378104 0.59351332 0.61617574 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34321861 0.83975171 0.53899088 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81357640 0.12125416 0.61659756 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83590488 0.35304310 0.53597614 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81745909 0.65698583 0.65129189 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83875365 0.85564673 0.54476930 0.96517838 0.38708991 0.65075990 0.54373513 0.21516989 0.65024725 0.58505356 0.50279787 0.70403851 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30254888 0.18711718 0.55241119 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35687241 0.43811610 0.59487176 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19566109 0.40660509 0.51374415 0.26463623 0.07163787 0.35630084 0.15157746 0.07170602 0.63739839 0.01130978 0.14607883 0.33613290 0.89668614 0.23011099 0.65816464 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37687708 0.68802033 0.56221241 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37485340 0.94411769 0.59159924 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18425576 0.86509183 0.51957235 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92539294 0.53963421 0.67847619 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78350649 0.20035915 0.55600825 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.91994984 0.42831625 0.58602030 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70344359 0.43593999 0.51454907 0.75610681 0.09888873 0.35983687 0.66795903 0.09762035 0.65100786 0.50556279 0.18734401 0.33793061 0.39424797 0.15025544 0.66248015 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83288752 0.71808124 0.58581180 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88624577 0.97800604 0.59355235 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69086674 0.90701207 0.51925517 0.77352252 0.62341383 0.35978652 0.67102646 0.57614806 0.65419392 0.51748812 0.68283444 0.33422597 0.40592820 0.60618980 0.67861065 0.56781136 0.33703272 0.69479951 0.54202536 0.26971327 0.58386548 0.82913408 0.77923115 0.69867716 0.12079239 0.36603796 0.67317274 0.16531006 0.64646062 0.62578900 0.68514364 0.48611302 0.76248374 0.42885277 0.64438758 0.77830867 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 0.61453304 0.22823306 0.56035017 0.08178043 0.01477571 0.61905625 0.76801911 0.85752113 0.69479529 0.14819171 0.26936345 0.67464923 0.11848106 0.61318196 0.65991051 0.77911983 0.52161970 0.77049358 0.51272727 0.59525862 0.81131999 0.35804129 0.69074187 0.73078208 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95802456 0.86289130 14.26724299 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34271287 3.38742088 12.57329147 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.15502606 5.78338371 14.43556806 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34443197 8.18280938 12.62730586 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.92774879 1.18153934 14.44545032 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14532464 3.44016494 12.55667750 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.96558296 6.40188016 15.25825799 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17308397 8.33769554 12.76268083 9.40500699 3.77192795 15.24579469 5.29832910 2.09668426 15.23378449 5.70094911 4.89942334 16.49398892 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94813310 1.82332968 12.94171259 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47747896 4.26914348 13.93646523 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90658427 3.96209011 12.03583355 2.57870011 0.69806233 8.34730206 1.47701928 0.69872640 14.93276551 0.11020612 1.42343886 7.87481402 8.73759669 2.24227512 15.41927057 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67241087 6.70429026 13.17133243 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65269148 9.19978489 13.85979768 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79544709 8.42973162 12.17237475 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.01732493 5.25836843 15.89512307 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63473796 1.95236367 13.02598336 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96428562 4.17365060 13.72909606 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85457944 4.24793876 12.05469096 7.36774671 0.96360343 8.43014304 6.50880654 0.95124393 15.25160382 4.92636561 1.82553998 7.91693019 3.84167838 1.46413709 15.52037296 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.11592252 6.99721339 13.72421139 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63586238 9.53000382 13.90555452 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73202659 8.83821585 12.16494396 7.53745096 6.07474385 8.42896346 6.53869655 5.61417106 15.32624582 5.04256984 6.65375729 7.83013907 3.95549428 5.90690739 15.89827315 5.53293559 3.28415467 16.27754058 5.28166856 2.62817241 13.67861363 8.07934780 7.59307768 16.36838493 1.17703970 3.56679101 15.77087554 1.61083412 6.29931915 14.66078444 6.67625887 4.73684082 17.86322507 4.17887862 6.27911878 18.23396646 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 5.98820659 2.22397597 13.12770447 0.79689468 0.14397925 14.50305173 7.48382397 8.35596030 16.27744172 1.44402744 2.62476365 15.80546627 1.15451736 5.97504124 15.46017226 7.59199294 5.08282928 18.05087703 4.99617859 5.80039048 19.00734510 3.48886890 6.73080982 17.12052872 -------------------------------------------------------------------------------------------------------- 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 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) : 0.4222962E+04 (-0.2384333E+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 = 45980.16479707 -Hartree energ DENC = -76113.62140419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.48883811 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02984591 eigenvalues EBANDS = -1915.16027634 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.96171697 eV energy without entropy = 4222.93187106 energy(sigma->0) = 4222.95176833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4646416E+04 (-0.4549017E+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 = 45980.16479707 -Hartree energ DENC = -76113.62140419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.48883811 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01040856 eigenvalues EBANDS = -6561.55675647 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.45420052 eV energy without entropy = -423.46460908 energy(sigma->0) = -423.45767004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.5143834E+03 (-0.5119869E+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 = 45980.16479707 -Hartree energ DENC = -76113.62140419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.48883811 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02501650 eigenvalues EBANDS = -7075.95477607 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -937.83761217 eV energy without entropy = -937.86262867 energy(sigma->0) = -937.84595101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1230191E+02 (-0.1225932E+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 = 45980.16479707 -Hartree energ DENC = -76113.62140419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.48883811 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02494798 eigenvalues EBANDS = -7088.25661896 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.13952359 eV energy without entropy = -950.16447157 energy(sigma->0) = -950.14783958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.3937263E+00 (-0.3931914E+00) number of electron 560.0000286 magnetization augmentation part 51.8296595 magnetization Broyden mixing: rms(total) = 0.81126E+01 rms(broyden)= 0.81070E+01 rms(prec ) = 0.84266E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -76113.62140419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.48883811 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02498062 eigenvalues EBANDS = -7088.65037793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.53324991 eV energy without entropy = -950.55823053 energy(sigma->0) = -950.54157678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1082026E+03 (-0.4736426E+02) number of electron 560.0000240 magnetization augmentation part 42.0865979 magnetization Broyden mixing: rms(total) = 0.37574E+01 rms(broyden)= 0.37550E+01 rms(prec ) = 0.37904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 1.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77421.74041594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.24595428 PAW double counting = 45787.05752670 -45390.34859813 entropy T*S EENTRO = 0.02184853 eigenvalues EBANDS = -5732.44897376 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.33069025 eV energy without entropy = -842.35253879 energy(sigma->0) = -842.33797310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.5045266E+00 (-0.1456196E+01) number of electron 560.0000241 magnetization augmentation part 41.4902463 magnetization Broyden mixing: rms(total) = 0.14644E+01 rms(broyden)= 0.14642E+01 rms(prec ) = 0.14927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 1.2518 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77622.56663268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1808.57972639 PAW double counting = 65080.10491482 -64682.91271543 entropy T*S EENTRO = 0.02561019 eigenvalues EBANDS = -5541.93903499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.82616364 eV energy without entropy = -841.85177384 energy(sigma->0) = -841.83470037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3377185E+00 (-0.1018912E+00) number of electron 560.0000240 magnetization augmentation part 41.6487738 magnetization Broyden mixing: rms(total) = 0.60421E+00 rms(broyden)= 0.60418E+00 rms(prec ) = 0.62173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 1.0708 1.0708 2.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77724.12364717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1812.69901848 PAW double counting = 75142.02387854 -74744.95788924 entropy T*S EENTRO = 0.02282195 eigenvalues EBANDS = -5444.03459579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.48844517 eV energy without entropy = -841.51126711 energy(sigma->0) = -841.49605248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3398060E-01 (-0.4307439E-01) number of electron 560.0000240 magnetization augmentation part 41.6172873 magnetization Broyden mixing: rms(total) = 0.10584E+00 rms(broyden)= 0.10573E+00 rms(prec ) = 0.11860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 2.5332 1.1276 1.1276 0.8115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77838.45272923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1817.80979084 PAW double counting = 82378.21223537 -81981.58111534 entropy T*S EENTRO = 0.02503764 eigenvalues EBANDS = -5334.34965190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45446457 eV energy without entropy = -841.47950220 energy(sigma->0) = -841.46281044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6535559E-02 (-0.8370650E-02) number of electron 560.0000240 magnetization augmentation part 41.5690913 magnetization Broyden mixing: rms(total) = 0.67863E-01 rms(broyden)= 0.67824E-01 rms(prec ) = 0.76899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 2.5580 1.5774 1.0050 1.0050 0.7297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77866.33603384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.76818913 PAW double counting = 82746.78281415 -82350.19507582 entropy T*S EENTRO = 0.02391369 eigenvalues EBANDS = -5307.37370438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.44792901 eV energy without entropy = -841.47184270 energy(sigma->0) = -841.45590024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1133672E-02 (-0.1179106E-02) number of electron 560.0000240 magnetization augmentation part 41.5700038 magnetization Broyden mixing: rms(total) = 0.33125E-01 rms(broyden)= 0.33119E-01 rms(prec ) = 0.43088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 2.5705 2.1314 1.0426 1.0426 0.9602 0.8193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77883.75034258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.00179216 PAW double counting = 82363.32102342 -81966.64065512 entropy T*S EENTRO = 0.02405099 eigenvalues EBANDS = -5290.28463226 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.44679533 eV energy without entropy = -841.47084633 energy(sigma->0) = -841.45481233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.1777372E-02 (-0.5920847E-03) number of electron 560.0000240 magnetization augmentation part 41.5712385 magnetization Broyden mixing: rms(total) = 0.13241E-01 rms(broyden)= 0.13224E-01 rms(prec ) = 0.23448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.8497 2.5296 1.1446 1.1446 0.8512 0.8941 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77900.52589472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.14421644 PAW double counting = 82063.92917591 -81667.18153886 entropy T*S EENTRO = 0.02443408 eigenvalues EBANDS = -5273.71737888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.44501796 eV energy without entropy = -841.46945204 energy(sigma->0) = -841.45316265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1013798E-02 (-0.4595737E-03) number of electron 560.0000240 magnetization augmentation part 41.5746108 magnetization Broyden mixing: rms(total) = 0.12429E-01 rms(broyden)= 0.12421E-01 rms(prec ) = 0.17693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 2.8996 2.5624 1.1438 1.1438 1.1400 1.1400 0.7942 0.7942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77915.54883605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.22812859 PAW double counting = 81915.17971454 -81518.38621376 entropy T*S EENTRO = 0.02452155 eigenvalues EBANDS = -5258.82531470 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.44603176 eV energy without entropy = -841.47055331 energy(sigma->0) = -841.45420561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2790175E-02 (-0.2040369E-03) number of electron 560.0000240 magnetization augmentation part 41.5728022 magnetization Broyden mixing: rms(total) = 0.88996E-02 rms(broyden)= 0.88926E-02 rms(prec ) = 0.12709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 3.0360 2.5433 1.5308 1.0790 1.0790 1.0554 0.8036 0.8036 0.7889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77923.55889284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.26482194 PAW double counting = 81960.19065841 -81563.40398446 entropy T*S EENTRO = 0.02468633 eigenvalues EBANDS = -5250.84807937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.44882194 eV energy without entropy = -841.47350826 energy(sigma->0) = -841.45705071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3055773E-02 (-0.5671100E-04) number of electron 560.0000240 magnetization augmentation part 41.5726375 magnetization Broyden mixing: rms(total) = 0.42772E-02 rms(broyden)= 0.42718E-02 rms(prec ) = 0.73043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6607 4.7060 2.7337 2.4776 1.0257 1.0257 1.0831 1.0831 0.8443 0.8138 0.8138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77930.72666857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.29035573 PAW double counting = 82009.18678600 -81612.39944740 entropy T*S EENTRO = 0.02483291 eigenvalues EBANDS = -5243.70970445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45187771 eV energy without entropy = -841.47671062 energy(sigma->0) = -841.46015534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.3907610E-02 (-0.8751635E-04) number of electron 560.0000240 magnetization augmentation part 41.5718603 magnetization Broyden mixing: rms(total) = 0.38383E-02 rms(broyden)= 0.38322E-02 rms(prec ) = 0.46195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6701 5.2545 2.6316 2.5073 1.0577 1.0577 1.1160 1.1160 1.0047 1.0047 0.8103 0.8103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77939.22376092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.31294174 PAW double counting = 82057.92660321 -81661.14391404 entropy T*S EENTRO = 0.02499041 eigenvalues EBANDS = -5235.23461378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45578532 eV energy without entropy = -841.48077573 energy(sigma->0) = -841.46411546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1213085E-02 (-0.3456805E-04) number of electron 560.0000240 magnetization augmentation part 41.5714659 magnetization Broyden mixing: rms(total) = 0.24719E-02 rms(broyden)= 0.24685E-02 rms(prec ) = 0.30568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6470 5.5867 2.6488 2.4583 1.7479 1.0728 1.0728 1.0280 1.0280 0.8157 0.8157 0.7446 0.7446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77940.64586724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.31460675 PAW double counting = 82043.08688425 -81646.30397197 entropy T*S EENTRO = 0.02500440 eigenvalues EBANDS = -5233.81562266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45699840 eV energy without entropy = -841.48200281 energy(sigma->0) = -841.46533321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.8109959E-03 (-0.3425457E-05) number of electron 560.0000240 magnetization augmentation part 41.5714452 magnetization Broyden mixing: rms(total) = 0.17091E-02 rms(broyden)= 0.17086E-02 rms(prec ) = 0.21012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7881 6.6888 3.0267 2.4614 2.4478 0.9708 0.9708 1.0653 1.0653 1.0291 1.0291 0.8663 0.8118 0.8118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77941.35695432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.31090897 PAW double counting = 82035.67893868 -81638.89628824 entropy T*S EENTRO = 0.02502503 eigenvalues EBANDS = -5233.10140759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45780940 eV energy without entropy = -841.48283443 energy(sigma->0) = -841.46615108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.6705470E-03 (-0.6074777E-05) number of electron 560.0000240 magnetization augmentation part 41.5717819 magnetization Broyden mixing: rms(total) = 0.67750E-03 rms(broyden)= 0.67555E-03 rms(prec ) = 0.85835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7953 7.2164 3.3091 2.5660 2.4324 1.0009 1.0009 1.0995 1.0995 1.0694 1.0694 0.8388 0.8388 0.7964 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77942.09292384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30531460 PAW double counting = 82035.94273275 -81639.15994638 entropy T*S EENTRO = 0.02505045 eigenvalues EBANDS = -5232.36067560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45847995 eV energy without entropy = -841.48353040 energy(sigma->0) = -841.46683010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2580 total energy-change (2. order) :-0.1367298E-03 (-0.2778179E-05) number of electron 560.0000240 magnetization augmentation part 41.5717756 magnetization Broyden mixing: rms(total) = 0.68488E-03 rms(broyden)= 0.68405E-03 rms(prec ) = 0.78057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7668 7.3967 3.4375 2.6409 2.4437 1.0075 1.0075 1.1271 1.1271 1.1372 1.1372 0.9190 0.8229 0.8229 0.7375 0.7375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77942.18992743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30540767 PAW double counting = 82036.62022156 -81639.83731657 entropy T*S EENTRO = 0.02505523 eigenvalues EBANDS = -5232.26402520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45861668 eV energy without entropy = -841.48367190 energy(sigma->0) = -841.46696842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.5833625E-04 (-0.4377590E-06) number of electron 560.0000240 magnetization augmentation part 41.5718092 magnetization Broyden mixing: rms(total) = 0.41914E-03 rms(broyden)= 0.41907E-03 rms(prec ) = 0.49036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7901 7.5182 3.6748 2.6536 2.3219 2.0125 0.9858 0.9858 1.1180 1.1180 1.0469 1.0469 0.8790 0.8254 0.8254 0.8144 0.8144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77942.21293098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30577523 PAW double counting = 82035.92955941 -81639.14614871 entropy T*S EENTRO = 0.02505453 eigenvalues EBANDS = -5232.24195255 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45867501 eV energy without entropy = -841.48372955 energy(sigma->0) = -841.46702652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.4349676E-04 (-0.3449155E-06) number of electron 560.0000240 magnetization augmentation part 41.5717908 magnetization Broyden mixing: rms(total) = 0.19828E-03 rms(broyden)= 0.19804E-03 rms(prec ) = 0.24847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8217 7.7014 4.1486 2.6221 2.5748 2.1463 1.0466 1.0466 1.2721 1.0647 1.0647 1.0760 1.0760 0.9276 0.8045 0.8045 0.7959 0.7959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77942.23939515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30659066 PAW double counting = 82036.71774347 -81639.93420354 entropy T*S EENTRO = 0.02505568 eigenvalues EBANDS = -5232.21647770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45871851 eV energy without entropy = -841.48377419 energy(sigma->0) = -841.46707040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1686667E-04 (-0.1228141E-06) number of electron 560.0000240 magnetization augmentation part 41.5717465 magnetization Broyden mixing: rms(total) = 0.10198E-03 rms(broyden)= 0.10187E-03 rms(prec ) = 0.13013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8511 7.9587 4.6078 2.9276 2.5097 2.1112 1.5366 1.0173 1.0173 1.1328 1.1328 1.1749 1.1749 0.9210 0.8810 0.8146 0.8146 0.7932 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77942.26710206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30734253 PAW double counting = 82036.35037619 -81639.56684165 entropy T*S EENTRO = 0.02505742 eigenvalues EBANDS = -5232.18953586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45873538 eV energy without entropy = -841.48379280 energy(sigma->0) = -841.46708785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4883681E-05 (-0.1339984E-06) number of electron 560.0000240 magnetization augmentation part 41.5717465 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45980.16479707 -Hartree energ DENC = -77942.28057871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.30759520 PAW double counting = 82036.34804330 -81639.56443756 entropy T*S EENTRO = 0.02505825 eigenvalues EBANDS = -5232.17638881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.45874026 eV energy without entropy = -841.48379851 energy(sigma->0) = -841.46709301 -------------------------------------------------------------------------------------------------------- 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 -90.2632 2 -90.2789 3 -90.1828 4 -89.9745 5 -90.0273 6 -90.2218 7 -90.3246 8 -90.1563 9 -90.2252 10 -89.8495 11 -89.9486 12 -90.3635 13 -90.2096 14 -90.1760 15 -90.4112 16 -90.2594 17 -91.1092 18 -89.9886 19 -90.3390 20 -90.1929 21 -90.3962 22 -90.2041 23 -90.1571 24 -90.6844 25 -89.9684 26 -90.5129 27 -90.1879 28 -91.1873 29 -90.7319 30 -90.5056 31 -91.1824 32 -75.4714 33 -76.2489 34 -76.1414 35 -75.9745 36 -76.4854 37 -76.0735 38 -76.1358 39 -75.7985 40 -76.0720 41 -76.1927 42 -76.0802 43 -75.7021 44 -76.1619 45 -76.2637 46 -76.1649 47 -76.6397 48 -75.5000 49 -75.9559 50 -76.0953 51 -75.9891 52 -76.4583 53 -76.1718 54 -76.1496 55 -76.1593 56 -76.0605 57 -76.2362 58 -76.0607 59 -76.2731 60 -76.0957 61 -76.0538 62 -76.4586 63 -75.5003 64 -76.4483 65 -76.1242 66 -76.8599 67 -76.5360 68 -76.3785 69 -76.1077 70 -76.5348 71 -76.0825 72 -76.3129 73 -76.0662 74 -76.4918 75 -76.2382 76 -76.6870 77 -76.2587 78 -76.3040 79 -75.5276 80 -76.0639 81 -76.0836 82 -76.5506 83 -76.5234 84 -76.1916 85 -76.1488 86 -76.8931 87 -76.0600 88 -76.4870 89 -76.0491 90 -76.4228 91 -76.1517 92 -76.4758 93 -76.1627 94 -75.7086 95 -76.6446 96 -76.4120 97 -76.3019 98 -76.2894 99 -75.8664 100 -75.9320 101 -74.0942 102 -38.9594 103 -40.7006 104 -38.9974 105 -40.6614 106 -38.9714 107 -40.7445 108 -39.0031 109 -40.7311 110 -40.3849 111 -40.2781 112 -40.5389 113 -40.1552 114 -39.9612 115 -40.0003 116 -37.7735 117 -37.8970 E-fermi : -0.6010 XC(G=0): -6.1633 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.3730 2.00000 2 -21.8306 2.00000 3 -21.7953 2.00000 4 -21.6785 2.00000 5 -21.6191 2.00000 6 -21.5396 2.00000 7 -21.5123 2.00000 8 -21.4478 2.00000 9 -21.4085 2.00000 10 -21.4015 2.00000 11 -21.3994 2.00000 12 -21.3446 2.00000 13 -21.3120 2.00000 14 -21.1346 2.00000 15 -21.1192 2.00000 16 -21.0579 2.00000 17 -21.0371 2.00000 18 -20.9805 2.00000 19 -20.9792 2.00000 20 -20.9391 2.00000 21 -20.8788 2.00000 22 -20.8598 2.00000 23 -20.8445 2.00000 24 -20.8028 2.00000 25 -20.6809 2.00000 26 -20.6239 2.00000 27 -20.5742 2.00000 28 -20.5123 2.00000 29 -20.4860 2.00000 30 -20.4468 2.00000 31 -20.4084 2.00000 32 -20.3976 2.00000 33 -20.3547 2.00000 34 -20.3334 2.00000 35 -20.2836 2.00000 36 -20.2405 2.00000 37 -20.2044 2.00000 38 -20.1687 2.00000 39 -20.1465 2.00000 40 -20.1382 2.00000 41 -20.0905 2.00000 42 -20.0687 2.00000 43 -20.0230 2.00000 44 -19.9935 2.00000 45 -19.9472 2.00000 46 -19.9243 2.00000 47 -19.9145 2.00000 48 -19.8914 2.00000 49 -19.8832 2.00000 50 -19.8687 2.00000 51 -19.8607 2.00000 52 -19.8469 2.00000 53 -19.8300 2.00000 54 -19.8116 2.00000 55 -19.8063 2.00000 56 -19.7977 2.00000 57 -19.7800 2.00000 58 -19.7488 2.00000 59 -19.7255 2.00000 60 -19.7143 2.00000 61 -19.6959 2.00000 62 -19.6924 2.00000 63 -19.6790 2.00000 64 -19.6705 2.00000 65 -19.6265 2.00000 66 -19.6059 2.00000 67 -19.5771 2.00000 68 -19.5016 2.00000 69 -18.9083 2.00000 70 -16.6220 2.00000 71 -11.6767 2.00000 72 -11.2643 2.00000 73 -11.1640 2.00000 74 -10.9424 2.00000 75 -10.9112 2.00000 76 -10.8694 2.00000 77 -10.8167 2.00000 78 -10.7771 2.00000 79 -10.7622 2.00000 80 -10.5952 2.00000 81 -10.4535 2.00000 82 -10.0301 2.00000 83 -10.0244 2.00000 84 -9.9954 2.00000 85 -9.9354 2.00000 86 -9.9010 2.00000 87 -9.8974 2.00000 88 -9.8354 2.00000 89 -9.7646 2.00000 90 -9.6608 2.00000 91 -9.6170 2.00000 92 -9.4096 2.00000 93 -9.0730 2.00000 94 -9.0011 2.00000 95 -8.9615 2.00000 96 -8.8793 2.00000 97 -8.8518 2.00000 98 -8.7864 2.00000 99 -8.7689 2.00000 100 -8.7124 2.00000 101 -8.6530 2.00000 102 -8.6028 2.00000 103 -8.5262 2.00000 104 -8.4522 2.00000 105 -8.3820 2.00000 106 -8.2825 2.00000 107 -8.2063 2.00000 108 -8.1424 2.00000 109 -8.1133 2.00000 110 -8.1068 2.00000 111 -8.0604 2.00000 112 -8.0543 2.00000 113 -8.0207 2.00000 114 -7.9684 2.00000 115 -7.9540 2.00000 116 -7.9258 2.00000 117 -7.9083 2.00000 118 -7.9052 2.00000 119 -7.8736 2.00000 120 -7.8472 2.00000 121 -7.8258 2.00000 122 -7.7782 2.00000 123 -7.7487 2.00000 124 -7.7234 2.00000 125 -7.6869 2.00000 126 -7.6645 2.00000 127 -7.6373 2.00000 128 -7.5734 2.00000 129 -7.5712 2.00000 130 -7.5377 2.00000 131 -7.4866 2.00000 132 -7.4664 2.00000 133 -7.4325 2.00000 134 -7.3715 2.00000 135 -7.3301 2.00000 136 -7.2831 2.00000 137 -7.1599 2.00000 138 -7.0800 2.00000 139 -6.9386 2.00000 140 -6.8491 2.00000 141 -6.5440 2.00000 142 -6.3938 2.00000 143 -6.1397 2.00000 144 -5.9053 2.00000 145 -5.7878 2.00000 146 -5.7760 2.00000 147 -5.7023 2.00000 148 -5.6948 2.00000 149 -5.6551 2.00000 150 -5.6057 2.00000 151 -5.5707 2.00000 152 -5.5527 2.00000 153 -5.5217 2.00000 154 -5.4721 2.00000 155 -5.4210 2.00000 156 -5.4187 2.00000 157 -5.4096 2.00000 158 -5.3925 2.00000 159 -5.3901 2.00000 160 -5.3542 2.00000 161 -5.3304 2.00000 162 -5.2900 2.00000 163 -5.2818 2.00000 164 -5.2452 2.00000 165 -5.2299 2.00000 166 -5.2034 2.00000 167 -5.1611 2.00000 168 -5.0719 2.00000 169 -5.0616 2.00000 170 -5.0446 2.00000 171 -5.0170 2.00000 172 -4.9903 2.00000 173 -4.9840 2.00000 174 -4.9488 2.00000 175 -4.9326 2.00000 176 -4.9159 2.00000 177 -4.8796 2.00000 178 -4.8442 2.00000 179 -4.8319 2.00000 180 -4.8094 2.00000 181 -4.7821 2.00000 182 -4.7682 2.00000 183 -4.7529 2.00000 184 -4.7164 2.00000 185 -4.7053 2.00000 186 -4.6760 2.00000 187 -4.6677 2.00000 188 -4.6569 2.00000 189 -4.6175 2.00000 190 -4.5877 2.00000 191 -4.5705 2.00000 192 -4.5510 2.00000 193 -4.5277 2.00000 194 -4.5241 2.00000 195 -4.5041 2.00000 196 -4.4807 2.00000 197 -4.4308 2.00000 198 -4.4009 2.00000 199 -4.3874 2.00000 200 -4.3635 2.00000 201 -4.3263 2.00000 202 -4.3133 2.00000 203 -4.2909 2.00000 204 -4.2707 2.00000 205 -4.2456 2.00000 206 -4.2189 2.00000 207 -4.2109 2.00000 208 -4.1782 2.00000 209 -4.1648 2.00000 210 -4.1560 2.00000 211 -4.1253 2.00000 212 -4.1078 2.00000 213 -4.0630 2.00000 214 -3.9896 2.00000 215 -3.9884 2.00000 216 -3.9561 2.00000 217 -3.9352 2.00000 218 -3.9117 2.00000 219 -3.8945 2.00000 220 -3.8690 2.00000 221 -3.8640 2.00000 222 -3.8533 2.00000 223 -3.7795 2.00000 224 -3.7604 2.00000 225 -3.7529 2.00000 226 -3.7421 2.00000 227 -3.7304 2.00000 228 -3.7120 2.00000 229 -3.6931 2.00000 230 -3.6671 2.00000 231 -3.6612 2.00000 232 -3.6278 2.00000 233 -3.6209 2.00000 234 -3.5926 2.00000 235 -3.5625 2.00000 236 -3.5344 2.00000 237 -3.5223 2.00000 238 -3.4904 2.00000 239 -3.4828 2.00000 240 -3.4572 2.00000 241 -3.4547 2.00000 242 -3.4005 2.00000 243 -3.3834 2.00000 244 -3.3484 2.00000 245 -3.3278 2.00000 246 -3.3122 2.00000 247 -3.2985 2.00000 248 -3.2676 2.00000 249 -3.2431 2.00000 250 -3.2278 2.00000 251 -3.2154 2.00000 252 -3.1909 2.00000 253 -3.1606 2.00000 254 -3.1350 2.00000 255 -3.1218 2.00000 256 -3.0897 2.00000 257 -3.0782 2.00000 258 -3.0701 2.00000 259 -3.0467 2.00000 260 -3.0375 2.00000 261 -3.0151 2.00000 262 -3.0005 2.00000 263 -2.9713 2.00000 264 -2.9605 2.00000 265 -2.8795 2.00000 266 -2.8439 2.00000 267 -2.8307 2.00000 268 -2.8151 2.00000 269 -2.7882 2.00000 270 -2.7443 2.00000 271 -2.6994 2.00000 272 -2.6562 2.00000 273 -2.6193 2.00000 274 -2.5871 2.00000 275 -2.5397 2.00000 276 -2.5203 2.00000 277 -2.4474 2.00000 278 -2.4363 2.00000 279 -0.8787 2.06438 280 -0.7457 1.93534 281 2.1068 -0.00000 282 2.8468 -0.00000 283 2.9957 -0.00000 284 3.1402 -0.00000 285 3.7101 -0.00000 286 4.3803 -0.00000 287 4.4116 -0.00000 288 4.4366 -0.00000 289 4.5105 -0.00000 290 4.5888 -0.00000 291 4.6872 -0.00000 292 4.8087 0.00000 293 4.9656 0.00000 294 5.1329 0.00000 295 5.2113 0.00000 296 5.2384 0.00000 297 5.3118 0.00000 298 5.3295 0.00000 299 5.3942 0.00000 300 5.4531 0.00000 301 5.4602 0.00000 302 5.5146 0.00000 303 5.6909 0.00000 304 5.7386 0.00000 305 5.7726 0.00000 306 5.8410 0.00000 307 5.8985 0.00000 308 5.9506 0.00000 309 5.9908 0.00000 310 6.0776 0.00000 311 6.1735 0.00000 312 6.1992 0.00000 313 6.2341 0.00000 314 6.2685 0.00000 315 6.2873 0.00000 316 6.2995 0.00000 317 6.3394 0.00000 318 6.3676 0.00000 319 6.4018 0.00000 320 6.4229 0.00000 321 6.4544 0.00000 322 6.5197 0.00000 323 6.5312 0.00000 324 6.5791 0.00000 325 6.6096 0.00000 326 6.6401 0.00000 327 6.6725 0.00000 328 6.6896 0.00000 329 6.7458 0.00000 330 6.7818 0.00000 331 6.7955 0.00000 332 6.8188 0.00000 333 6.8504 0.00000 334 6.8725 0.00000 335 6.9088 0.00000 336 6.9269 0.00000 337 6.9428 0.00000 338 6.9741 0.00000 339 7.0491 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.3568 2.00000 2 -21.8680 2.00000 3 -21.7579 2.00000 4 -21.6647 2.00000 5 -21.6417 2.00000 6 -21.5497 2.00000 7 -21.5393 2.00000 8 -21.4587 2.00000 9 -21.3926 2.00000 10 -21.3400 2.00000 11 -21.3140 2.00000 12 -21.3024 2.00000 13 -21.2824 2.00000 14 -21.2760 2.00000 15 -21.2274 2.00000 16 -21.2019 2.00000 17 -21.1716 2.00000 18 -20.9957 2.00000 19 -20.9015 2.00000 20 -20.8598 2.00000 21 -20.8437 2.00000 22 -20.8029 2.00000 23 -20.7951 2.00000 24 -20.6898 2.00000 25 -20.6474 2.00000 26 -20.6220 2.00000 27 -20.5888 2.00000 28 -20.5720 2.00000 29 -20.5233 2.00000 30 -20.4469 2.00000 31 -20.4296 2.00000 32 -20.3665 2.00000 33 -20.3101 2.00000 34 -20.2771 2.00000 35 -20.2547 2.00000 36 -20.2515 2.00000 37 -20.2193 2.00000 38 -20.2072 2.00000 39 -20.1535 2.00000 40 -20.1173 2.00000 41 -20.0642 2.00000 42 -20.0269 2.00000 43 -20.0049 2.00000 44 -19.9723 2.00000 45 -19.9597 2.00000 46 -19.9420 2.00000 47 -19.9358 2.00000 48 -19.8995 2.00000 49 -19.8869 2.00000 50 -19.8773 2.00000 51 -19.8608 2.00000 52 -19.8543 2.00000 53 -19.8482 2.00000 54 -19.8260 2.00000 55 -19.8073 2.00000 56 -19.7913 2.00000 57 -19.7731 2.00000 58 -19.7624 2.00000 59 -19.7484 2.00000 60 -19.7370 2.00000 61 -19.7223 2.00000 62 -19.6952 2.00000 63 -19.6904 2.00000 64 -19.6730 2.00000 65 -19.6264 2.00000 66 -19.5963 2.00000 67 -19.5756 2.00000 68 -19.5019 2.00000 69 -18.9120 2.00000 70 -16.6221 2.00000 71 -11.4634 2.00000 72 -11.3385 2.00000 73 -11.1987 2.00000 74 -11.0718 2.00000 75 -10.9491 2.00000 76 -10.8513 2.00000 77 -10.6690 2.00000 78 -10.6062 2.00000 79 -10.5946 2.00000 80 -10.5179 2.00000 81 -10.5018 2.00000 82 -10.4390 2.00000 83 -10.4201 2.00000 84 -10.3121 2.00000 85 -10.0015 2.00000 86 -9.9097 2.00000 87 -9.8505 2.00000 88 -9.6945 2.00000 89 -9.4730 2.00000 90 -9.2443 2.00000 91 -9.2272 2.00000 92 -9.1991 2.00000 93 -9.1857 2.00000 94 -9.1449 2.00000 95 -9.0888 2.00000 96 -9.0796 2.00000 97 -9.0267 2.00000 98 -8.8824 2.00000 99 -8.7881 2.00000 100 -8.7540 2.00000 101 -8.6745 2.00000 102 -8.5879 2.00000 103 -8.4969 2.00000 104 -8.4295 2.00000 105 -8.3985 2.00000 106 -8.3105 2.00000 107 -8.2047 2.00000 108 -8.1640 2.00000 109 -8.1001 2.00000 110 -8.0582 2.00000 111 -8.0465 2.00000 112 -8.0413 2.00000 113 -8.0148 2.00000 114 -7.9621 2.00000 115 -7.9270 2.00000 116 -7.9123 2.00000 117 -7.9000 2.00000 118 -7.8825 2.00000 119 -7.8690 2.00000 120 -7.8328 2.00000 121 -7.7940 2.00000 122 -7.7337 2.00000 123 -7.7307 2.00000 124 -7.7210 2.00000 125 -7.6791 2.00000 126 -7.6638 2.00000 127 -7.6499 2.00000 128 -7.6326 2.00000 129 -7.5697 2.00000 130 -7.5438 2.00000 131 -7.4989 2.00000 132 -7.4610 2.00000 133 -7.4414 2.00000 134 -7.4079 2.00000 135 -7.3870 2.00000 136 -7.3396 2.00000 137 -7.1264 2.00000 138 -7.0610 2.00000 139 -6.9418 2.00000 140 -6.8385 2.00000 141 -6.5844 2.00000 142 -6.3996 2.00000 143 -6.0572 2.00000 144 -5.9440 2.00000 145 -5.7810 2.00000 146 -5.7532 2.00000 147 -5.7389 2.00000 148 -5.7188 2.00000 149 -5.6762 2.00000 150 -5.6086 2.00000 151 -5.5721 2.00000 152 -5.5545 2.00000 153 -5.5157 2.00000 154 -5.4843 2.00000 155 -5.4576 2.00000 156 -5.3840 2.00000 157 -5.3496 2.00000 158 -5.3315 2.00000 159 -5.3231 2.00000 160 -5.3102 2.00000 161 -5.2901 2.00000 162 -5.2529 2.00000 163 -5.2231 2.00000 164 -5.2048 2.00000 165 -5.1964 2.00000 166 -5.1875 2.00000 167 -5.1481 2.00000 168 -5.1389 2.00000 169 -5.0973 2.00000 170 -5.0903 2.00000 171 -5.0559 2.00000 172 -5.0420 2.00000 173 -5.0213 2.00000 174 -4.9857 2.00000 175 -4.9785 2.00000 176 -4.9529 2.00000 177 -4.9240 2.00000 178 -4.8924 2.00000 179 -4.8700 2.00000 180 -4.8082 2.00000 181 -4.7924 2.00000 182 -4.7795 2.00000 183 -4.7368 2.00000 184 -4.7188 2.00000 185 -4.7069 2.00000 186 -4.6683 2.00000 187 -4.6571 2.00000 188 -4.6181 2.00000 189 -4.6003 2.00000 190 -4.5761 2.00000 191 -4.5641 2.00000 192 -4.5365 2.00000 193 -4.5235 2.00000 194 -4.4905 2.00000 195 -4.4595 2.00000 196 -4.4334 2.00000 197 -4.4223 2.00000 198 -4.4029 2.00000 199 -4.3803 2.00000 200 -4.3393 2.00000 201 -4.3201 2.00000 202 -4.3145 2.00000 203 -4.2726 2.00000 204 -4.2368 2.00000 205 -4.2300 2.00000 206 -4.2086 2.00000 207 -4.1741 2.00000 208 -4.1703 2.00000 209 -4.1499 2.00000 210 -4.1209 2.00000 211 -4.0934 2.00000 212 -4.0859 2.00000 213 -4.0614 2.00000 214 -4.0553 2.00000 215 -4.0100 2.00000 216 -3.9760 2.00000 217 -3.9504 2.00000 218 -3.9100 2.00000 219 -3.8938 2.00000 220 -3.8732 2.00000 221 -3.8504 2.00000 222 -3.8420 2.00000 223 -3.8377 2.00000 224 -3.8251 2.00000 225 -3.7806 2.00000 226 -3.7727 2.00000 227 -3.7483 2.00000 228 -3.7274 2.00000 229 -3.7077 2.00000 230 -3.6992 2.00000 231 -3.6803 2.00000 232 -3.6500 2.00000 233 -3.6212 2.00000 234 -3.6010 2.00000 235 -3.5775 2.00000 236 -3.5578 2.00000 237 -3.5477 2.00000 238 -3.5296 2.00000 239 -3.5069 2.00000 240 -3.4653 2.00000 241 -3.4032 2.00000 242 -3.3681 2.00000 243 -3.3478 2.00000 244 -3.3317 2.00000 245 -3.3043 2.00000 246 -3.2966 2.00000 247 -3.2945 2.00000 248 -3.2836 2.00000 249 -3.2572 2.00000 250 -3.2274 2.00000 251 -3.1777 2.00000 252 -3.1431 2.00000 253 -3.1288 2.00000 254 -3.1262 2.00000 255 -3.1190 2.00000 256 -3.1054 2.00000 257 -3.0760 2.00000 258 -3.0595 2.00000 259 -3.0421 2.00000 260 -3.0318 2.00000 261 -3.0017 2.00000 262 -2.9819 2.00000 263 -2.9653 2.00000 264 -2.9398 2.00000 265 -2.9179 2.00000 266 -2.8685 2.00000 267 -2.8579 2.00000 268 -2.8287 2.00000 269 -2.7821 2.00000 270 -2.7426 2.00000 271 -2.6768 2.00000 272 -2.6556 2.00000 273 -2.6154 2.00000 274 -2.6021 2.00000 275 -2.5525 2.00000 276 -2.5400 2.00000 277 -2.4896 2.00000 278 -2.4383 2.00000 279 -0.8763 2.06519 280 -0.7454 1.93463 281 2.2659 -0.00000 282 2.8112 -0.00000 283 3.0867 -0.00000 284 3.5800 -0.00000 285 3.6311 -0.00000 286 3.9118 -0.00000 287 4.1088 -0.00000 288 4.3246 -0.00000 289 4.5659 -0.00000 290 4.6942 -0.00000 291 4.7197 -0.00000 292 4.7709 0.00000 293 4.8125 0.00000 294 4.9634 0.00000 295 5.0203 0.00000 296 5.1735 0.00000 297 5.2599 0.00000 298 5.4611 0.00000 299 5.5219 0.00000 300 5.5643 0.00000 301 5.6262 0.00000 302 5.6767 0.00000 303 5.7090 0.00000 304 5.7348 0.00000 305 5.7561 0.00000 306 5.8750 0.00000 307 5.8865 0.00000 308 5.9490 0.00000 309 6.0126 0.00000 310 6.1104 0.00000 311 6.1308 0.00000 312 6.1373 0.00000 313 6.2135 0.00000 314 6.2597 0.00000 315 6.2840 0.00000 316 6.3335 0.00000 317 6.3846 0.00000 318 6.4046 0.00000 319 6.4294 0.00000 320 6.4723 0.00000 321 6.5166 0.00000 322 6.5543 0.00000 323 6.5738 0.00000 324 6.6099 0.00000 325 6.6472 0.00000 326 6.6774 0.00000 327 6.7277 0.00000 328 6.7486 0.00000 329 6.7605 0.00000 330 6.7760 0.00000 331 6.8141 0.00000 332 6.8444 0.00000 333 6.8466 0.00000 334 6.8909 0.00000 335 6.9148 0.00000 336 6.9443 0.00000 337 6.9586 0.00000 338 6.9669 0.00000 339 7.0023 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.3599 2.00000 2 -21.8318 2.00000 3 -21.7600 2.00000 4 -21.6909 2.00000 5 -21.6782 2.00000 6 -21.5508 2.00000 7 -21.5273 2.00000 8 -21.4310 2.00000 9 -21.3640 2.00000 10 -21.3442 2.00000 11 -21.3227 2.00000 12 -21.2769 2.00000 13 -21.2601 2.00000 14 -21.2538 2.00000 15 -21.2476 2.00000 16 -21.2342 2.00000 17 -21.1899 2.00000 18 -21.0084 2.00000 19 -20.9750 2.00000 20 -20.9211 2.00000 21 -20.8505 2.00000 22 -20.7570 2.00000 23 -20.7203 2.00000 24 -20.6695 2.00000 25 -20.6392 2.00000 26 -20.6285 2.00000 27 -20.5665 2.00000 28 -20.5555 2.00000 29 -20.5307 2.00000 30 -20.4914 2.00000 31 -20.4381 2.00000 32 -20.3857 2.00000 33 -20.3326 2.00000 34 -20.2762 2.00000 35 -20.2551 2.00000 36 -20.2349 2.00000 37 -20.2241 2.00000 38 -20.1851 2.00000 39 -20.1513 2.00000 40 -20.1044 2.00000 41 -20.0650 2.00000 42 -20.0345 2.00000 43 -20.0098 2.00000 44 -19.9844 2.00000 45 -19.9518 2.00000 46 -19.9186 2.00000 47 -19.9019 2.00000 48 -19.8912 2.00000 49 -19.8745 2.00000 50 -19.8670 2.00000 51 -19.8618 2.00000 52 -19.8458 2.00000 53 -19.8402 2.00000 54 -19.8281 2.00000 55 -19.8119 2.00000 56 -19.7872 2.00000 57 -19.7835 2.00000 58 -19.7708 2.00000 59 -19.7440 2.00000 60 -19.7323 2.00000 61 -19.7040 2.00000 62 -19.6968 2.00000 63 -19.6803 2.00000 64 -19.6716 2.00000 65 -19.6521 2.00000 66 -19.6472 2.00000 67 -19.6188 2.00000 68 -19.4855 2.00000 69 -18.9078 2.00000 70 -16.6220 2.00000 71 -11.4982 2.00000 72 -11.3980 2.00000 73 -11.2101 2.00000 74 -11.0168 2.00000 75 -10.8823 2.00000 76 -10.8220 2.00000 77 -10.6814 2.00000 78 -10.6099 2.00000 79 -10.5602 2.00000 80 -10.5064 2.00000 81 -10.4893 2.00000 82 -10.4795 2.00000 83 -10.4343 2.00000 84 -10.3031 2.00000 85 -9.9677 2.00000 86 -9.9404 2.00000 87 -9.8290 2.00000 88 -9.7922 2.00000 89 -9.3479 2.00000 90 -9.2782 2.00000 91 -9.2769 2.00000 92 -9.2148 2.00000 93 -9.1780 2.00000 94 -9.1158 2.00000 95 -9.0997 2.00000 96 -9.0944 2.00000 97 -9.0466 2.00000 98 -8.8464 2.00000 99 -8.7364 2.00000 100 -8.6328 2.00000 101 -8.5402 2.00000 102 -8.5257 2.00000 103 -8.4551 2.00000 104 -8.4321 2.00000 105 -8.4088 2.00000 106 -8.3770 2.00000 107 -8.3504 2.00000 108 -8.3097 2.00000 109 -8.2215 2.00000 110 -8.1197 2.00000 111 -8.0930 2.00000 112 -8.0765 2.00000 113 -8.0323 2.00000 114 -7.9956 2.00000 115 -7.9324 2.00000 116 -7.9071 2.00000 117 -7.8887 2.00000 118 -7.8352 2.00000 119 -7.8340 2.00000 120 -7.7972 2.00000 121 -7.7960 2.00000 122 -7.7479 2.00000 123 -7.7106 2.00000 124 -7.6974 2.00000 125 -7.6847 2.00000 126 -7.6655 2.00000 127 -7.6507 2.00000 128 -7.6023 2.00000 129 -7.5753 2.00000 130 -7.5688 2.00000 131 -7.5200 2.00000 132 -7.5002 2.00000 133 -7.4262 2.00000 134 -7.3894 2.00000 135 -7.3599 2.00000 136 -7.3442 2.00000 137 -7.1470 2.00000 138 -7.0770 2.00000 139 -6.9081 2.00000 140 -6.8705 2.00000 141 -6.5363 2.00000 142 -6.3953 2.00000 143 -6.0994 2.00000 144 -5.9285 2.00000 145 -5.8544 2.00000 146 -5.7090 2.00000 147 -5.6522 2.00000 148 -5.6079 2.00000 149 -5.5859 2.00000 150 -5.5665 2.00000 151 -5.5549 2.00000 152 -5.5424 2.00000 153 -5.5126 2.00000 154 -5.4921 2.00000 155 -5.4628 2.00000 156 -5.4384 2.00000 157 -5.4162 2.00000 158 -5.3995 2.00000 159 -5.3610 2.00000 160 -5.3387 2.00000 161 -5.3034 2.00000 162 -5.2695 2.00000 163 -5.2481 2.00000 164 -5.1954 2.00000 165 -5.1578 2.00000 166 -5.1433 2.00000 167 -5.1343 2.00000 168 -5.1031 2.00000 169 -5.0769 2.00000 170 -5.0723 2.00000 171 -5.0528 2.00000 172 -5.0334 2.00000 173 -5.0024 2.00000 174 -4.9741 2.00000 175 -4.9362 2.00000 176 -4.9226 2.00000 177 -4.8812 2.00000 178 -4.8745 2.00000 179 -4.8537 2.00000 180 -4.8087 2.00000 181 -4.7882 2.00000 182 -4.7808 2.00000 183 -4.7637 2.00000 184 -4.7485 2.00000 185 -4.7233 2.00000 186 -4.7058 2.00000 187 -4.6698 2.00000 188 -4.6664 2.00000 189 -4.6229 2.00000 190 -4.6121 2.00000 191 -4.5777 2.00000 192 -4.5416 2.00000 193 -4.5300 2.00000 194 -4.5038 2.00000 195 -4.4687 2.00000 196 -4.4468 2.00000 197 -4.4309 2.00000 198 -4.4136 2.00000 199 -4.3726 2.00000 200 -4.3330 2.00000 201 -4.3173 2.00000 202 -4.2743 2.00000 203 -4.2600 2.00000 204 -4.2316 2.00000 205 -4.2086 2.00000 206 -4.2029 2.00000 207 -4.1690 2.00000 208 -4.1462 2.00000 209 -4.1409 2.00000 210 -4.1137 2.00000 211 -4.0941 2.00000 212 -4.0821 2.00000 213 -4.0523 2.00000 214 -4.0410 2.00000 215 -4.0140 2.00000 216 -4.0016 2.00000 217 -3.9746 2.00000 218 -3.9600 2.00000 219 -3.9418 2.00000 220 -3.9093 2.00000 221 -3.8951 2.00000 222 -3.8677 2.00000 223 -3.8407 2.00000 224 -3.8241 2.00000 225 -3.7840 2.00000 226 -3.7454 2.00000 227 -3.7364 2.00000 228 -3.7035 2.00000 229 -3.6946 2.00000 230 -3.6769 2.00000 231 -3.6559 2.00000 232 -3.6444 2.00000 233 -3.6111 2.00000 234 -3.5966 2.00000 235 -3.5683 2.00000 236 -3.5567 2.00000 237 -3.5017 2.00000 238 -3.4628 2.00000 239 -3.4490 2.00000 240 -3.4297 2.00000 241 -3.3990 2.00000 242 -3.3842 2.00000 243 -3.3688 2.00000 244 -3.3290 2.00000 245 -3.3182 2.00000 246 -3.2821 2.00000 247 -3.2775 2.00000 248 -3.2621 2.00000 249 -3.2552 2.00000 250 -3.2400 2.00000 251 -3.2254 2.00000 252 -3.2095 2.00000 253 -3.1689 2.00000 254 -3.1461 2.00000 255 -3.1309 2.00000 256 -3.1146 2.00000 257 -3.0894 2.00000 258 -3.0806 2.00000 259 -3.0628 2.00000 260 -3.0375 2.00000 261 -3.0132 2.00000 262 -2.9803 2.00000 263 -2.9576 2.00000 264 -2.9216 2.00000 265 -2.9169 2.00000 266 -2.8626 2.00000 267 -2.8473 2.00000 268 -2.8260 2.00000 269 -2.7981 2.00000 270 -2.7266 2.00000 271 -2.6717 2.00000 272 -2.6465 2.00000 273 -2.6353 2.00000 274 -2.6335 2.00000 275 -2.5463 2.00000 276 -2.5004 2.00000 277 -2.4773 2.00000 278 -2.4647 2.00000 279 -0.8788 2.06436 280 -0.7458 1.93585 281 2.2343 -0.00000 282 2.8756 -0.00000 283 3.1531 -0.00000 284 3.5805 -0.00000 285 3.6140 -0.00000 286 3.7328 -0.00000 287 4.1108 -0.00000 288 4.1925 -0.00000 289 4.5676 -0.00000 290 4.6954 -0.00000 291 4.7377 0.00000 292 4.7620 0.00000 293 4.8261 0.00000 294 5.0346 0.00000 295 5.1374 0.00000 296 5.2960 0.00000 297 5.3056 0.00000 298 5.4636 0.00000 299 5.5070 0.00000 300 5.5602 0.00000 301 5.5804 0.00000 302 5.6561 0.00000 303 5.6711 0.00000 304 5.6973 0.00000 305 5.7894 0.00000 306 5.8704 0.00000 307 5.8810 0.00000 308 5.9060 0.00000 309 5.9838 0.00000 310 6.0297 0.00000 311 6.0807 0.00000 312 6.1374 0.00000 313 6.2062 0.00000 314 6.2306 0.00000 315 6.3275 0.00000 316 6.3773 0.00000 317 6.4100 0.00000 318 6.4443 0.00000 319 6.4563 0.00000 320 6.4841 0.00000 321 6.5088 0.00000 322 6.5230 0.00000 323 6.5565 0.00000 324 6.6019 0.00000 325 6.6271 0.00000 326 6.6482 0.00000 327 6.6724 0.00000 328 6.7453 0.00000 329 6.7520 0.00000 330 6.7947 0.00000 331 6.8122 0.00000 332 6.8411 0.00000 333 6.8714 0.00000 334 6.8913 0.00000 335 6.9345 0.00000 336 6.9679 0.00000 337 7.0091 0.00000 338 7.0303 0.00000 339 7.0756 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.3445 2.00000 2 -21.8477 2.00000 3 -21.7503 2.00000 4 -21.6737 2.00000 5 -21.6091 2.00000 6 -21.5716 2.00000 7 -21.5319 2.00000 8 -21.4699 2.00000 9 -21.4610 2.00000 10 -21.4242 2.00000 11 -21.3704 2.00000 12 -21.3115 2.00000 13 -21.2857 2.00000 14 -21.2198 2.00000 15 -21.1883 2.00000 16 -21.1561 2.00000 17 -21.0617 2.00000 18 -21.0422 2.00000 19 -20.9876 2.00000 20 -20.9275 2.00000 21 -20.8792 2.00000 22 -20.8148 2.00000 23 -20.7675 2.00000 24 -20.6851 2.00000 25 -20.6717 2.00000 26 -20.6026 2.00000 27 -20.5591 2.00000 28 -20.5038 2.00000 29 -20.4489 2.00000 30 -20.4343 2.00000 31 -20.4067 2.00000 32 -20.3744 2.00000 33 -20.3288 2.00000 34 -20.3242 2.00000 35 -20.2319 2.00000 36 -20.1978 2.00000 37 -20.1634 2.00000 38 -20.1429 2.00000 39 -20.1076 2.00000 40 -20.0995 2.00000 41 -20.0850 2.00000 42 -20.0689 2.00000 43 -20.0289 2.00000 44 -19.9943 2.00000 45 -19.9768 2.00000 46 -19.9395 2.00000 47 -19.9345 2.00000 48 -19.8913 2.00000 49 -19.8906 2.00000 50 -19.8647 2.00000 51 -19.8602 2.00000 52 -19.8503 2.00000 53 -19.8455 2.00000 54 -19.8292 2.00000 55 -19.8214 2.00000 56 -19.7893 2.00000 57 -19.7781 2.00000 58 -19.7650 2.00000 59 -19.7460 2.00000 60 -19.7426 2.00000 61 -19.7385 2.00000 62 -19.7227 2.00000 63 -19.7020 2.00000 64 -19.6635 2.00000 65 -19.6462 2.00000 66 -19.6382 2.00000 67 -19.6162 2.00000 68 -19.4848 2.00000 69 -18.9115 2.00000 70 -16.6221 2.00000 71 -11.3615 2.00000 72 -11.1730 2.00000 73 -11.1088 2.00000 74 -11.0753 2.00000 75 -11.0409 2.00000 76 -10.8612 2.00000 77 -10.8134 2.00000 78 -10.7824 2.00000 79 -10.6980 2.00000 80 -10.6849 2.00000 81 -10.4766 2.00000 82 -10.3457 2.00000 83 -10.2772 2.00000 84 -10.2416 2.00000 85 -9.9605 2.00000 86 -9.9019 2.00000 87 -9.7835 2.00000 88 -9.7078 2.00000 89 -9.4932 2.00000 90 -9.4299 2.00000 91 -9.3262 2.00000 92 -9.2359 2.00000 93 -9.1778 2.00000 94 -9.0688 2.00000 95 -9.0525 2.00000 96 -8.9088 2.00000 97 -8.8514 2.00000 98 -8.7619 2.00000 99 -8.7540 2.00000 100 -8.6873 2.00000 101 -8.6806 2.00000 102 -8.6111 2.00000 103 -8.4787 2.00000 104 -8.4637 2.00000 105 -8.4535 2.00000 106 -8.4063 2.00000 107 -8.3765 2.00000 108 -8.3442 2.00000 109 -8.2360 2.00000 110 -8.1457 2.00000 111 -8.0200 2.00000 112 -7.9850 2.00000 113 -7.9745 2.00000 114 -7.9677 2.00000 115 -7.9109 2.00000 116 -7.8792 2.00000 117 -7.8730 2.00000 118 -7.8386 2.00000 119 -7.8343 2.00000 120 -7.8014 2.00000 121 -7.7743 2.00000 122 -7.7612 2.00000 123 -7.7554 2.00000 124 -7.7275 2.00000 125 -7.6756 2.00000 126 -7.6656 2.00000 127 -7.6335 2.00000 128 -7.6209 2.00000 129 -7.6000 2.00000 130 -7.5772 2.00000 131 -7.5148 2.00000 132 -7.5058 2.00000 133 -7.4461 2.00000 134 -7.4091 2.00000 135 -7.3922 2.00000 136 -7.3789 2.00000 137 -7.0925 2.00000 138 -7.0761 2.00000 139 -6.9051 2.00000 140 -6.8644 2.00000 141 -6.5911 2.00000 142 -6.4113 2.00000 143 -6.0115 2.00000 144 -5.9249 2.00000 145 -5.8089 2.00000 146 -5.7102 2.00000 147 -5.6881 2.00000 148 -5.6433 2.00000 149 -5.6277 2.00000 150 -5.6021 2.00000 151 -5.5628 2.00000 152 -5.5144 2.00000 153 -5.5078 2.00000 154 -5.4598 2.00000 155 -5.4507 2.00000 156 -5.3987 2.00000 157 -5.3682 2.00000 158 -5.3521 2.00000 159 -5.3364 2.00000 160 -5.3118 2.00000 161 -5.2983 2.00000 162 -5.2653 2.00000 163 -5.2395 2.00000 164 -5.1931 2.00000 165 -5.1918 2.00000 166 -5.1758 2.00000 167 -5.1525 2.00000 168 -5.1399 2.00000 169 -5.1029 2.00000 170 -5.0917 2.00000 171 -5.0663 2.00000 172 -5.0353 2.00000 173 -5.0057 2.00000 174 -4.9755 2.00000 175 -4.9276 2.00000 176 -4.9073 2.00000 177 -4.8915 2.00000 178 -4.8646 2.00000 179 -4.8443 2.00000 180 -4.8418 2.00000 181 -4.8009 2.00000 182 -4.7816 2.00000 183 -4.7662 2.00000 184 -4.7486 2.00000 185 -4.7423 2.00000 186 -4.7193 2.00000 187 -4.6943 2.00000 188 -4.6654 2.00000 189 -4.6389 2.00000 190 -4.6086 2.00000 191 -4.5802 2.00000 192 -4.5283 2.00000 193 -4.5169 2.00000 194 -4.4674 2.00000 195 -4.4484 2.00000 196 -4.4373 2.00000 197 -4.3904 2.00000 198 -4.3576 2.00000 199 -4.3411 2.00000 200 -4.3269 2.00000 201 -4.2843 2.00000 202 -4.2676 2.00000 203 -4.2337 2.00000 204 -4.2181 2.00000 205 -4.2045 2.00000 206 -4.1872 2.00000 207 -4.1712 2.00000 208 -4.1650 2.00000 209 -4.1505 2.00000 210 -4.1224 2.00000 211 -4.1123 2.00000 212 -4.0732 2.00000 213 -4.0535 2.00000 214 -4.0365 2.00000 215 -4.0050 2.00000 216 -3.9880 2.00000 217 -3.9697 2.00000 218 -3.9469 2.00000 219 -3.9137 2.00000 220 -3.8897 2.00000 221 -3.8711 2.00000 222 -3.8563 2.00000 223 -3.8531 2.00000 224 -3.8239 2.00000 225 -3.8133 2.00000 226 -3.7956 2.00000 227 -3.7584 2.00000 228 -3.7491 2.00000 229 -3.7313 2.00000 230 -3.7165 2.00000 231 -3.6904 2.00000 232 -3.6721 2.00000 233 -3.6358 2.00000 234 -3.6122 2.00000 235 -3.5804 2.00000 236 -3.5519 2.00000 237 -3.5411 2.00000 238 -3.4983 2.00000 239 -3.4731 2.00000 240 -3.4583 2.00000 241 -3.4253 2.00000 242 -3.3993 2.00000 243 -3.3622 2.00000 244 -3.3460 2.00000 245 -3.3207 2.00000 246 -3.2784 2.00000 247 -3.2695 2.00000 248 -3.2274 2.00000 249 -3.2129 2.00000 250 -3.1856 2.00000 251 -3.1771 2.00000 252 -3.1492 2.00000 253 -3.1480 2.00000 254 -3.1263 2.00000 255 -3.1095 2.00000 256 -3.0869 2.00000 257 -3.0811 2.00000 258 -3.0651 2.00000 259 -3.0587 2.00000 260 -3.0374 2.00000 261 -3.0245 2.00000 262 -2.9817 2.00000 263 -2.9471 2.00000 264 -2.9396 2.00000 265 -2.8876 2.00000 266 -2.8813 2.00000 267 -2.8649 2.00000 268 -2.8509 2.00000 269 -2.8272 2.00000 270 -2.7500 2.00000 271 -2.7104 2.00000 272 -2.6318 2.00000 273 -2.5985 2.00000 274 -2.5818 2.00000 275 -2.5595 2.00000 276 -2.5490 2.00000 277 -2.5238 2.00000 278 -2.4792 2.00000 279 -0.8764 2.06516 280 -0.7456 1.93508 281 2.3172 -0.00000 282 2.8840 -0.00000 283 3.3273 -0.00000 284 3.6573 -0.00000 285 3.9949 -0.00000 286 4.0195 -0.00000 287 4.0442 -0.00000 288 4.0850 -0.00000 289 4.2588 -0.00000 290 4.4522 -0.00000 291 4.4865 -0.00000 292 4.6339 -0.00000 293 4.7014 -0.00000 294 4.8482 0.00000 295 4.9663 0.00000 296 5.1219 0.00000 297 5.1548 0.00000 298 5.2873 0.00000 299 5.4035 0.00000 300 5.4937 0.00000 301 5.5522 0.00000 302 5.6251 0.00000 303 5.6704 0.00000 304 5.8087 0.00000 305 5.8731 0.00000 306 5.9195 0.00000 307 6.0160 0.00000 308 6.0727 0.00000 309 6.0998 0.00000 310 6.1702 0.00000 311 6.2180 0.00000 312 6.3098 0.00000 313 6.3206 0.00000 314 6.3603 0.00000 315 6.3685 0.00000 316 6.4057 0.00000 317 6.4595 0.00000 318 6.4766 0.00000 319 6.5310 0.00000 320 6.5354 0.00000 321 6.5770 0.00000 322 6.5841 0.00000 323 6.6236 0.00000 324 6.6396 0.00000 325 6.6952 0.00000 326 6.7121 0.00000 327 6.7426 0.00000 328 6.7847 0.00000 329 6.8078 0.00000 330 6.8292 0.00000 331 6.8538 0.00000 332 6.8718 0.00000 333 6.8926 0.00000 334 6.9036 0.00000 335 6.9429 0.00000 336 6.9753 0.00000 337 6.9875 0.00000 338 7.0191 0.00000 339 7.0634 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.205 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002 26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003 -0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000 -0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000 -0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987 -0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000 -0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.905 -0.001 -0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905 total augmentation occupancy for first ion, spin component: 1 13.357 -7.078 0.200 0.012 0.075 -0.082 -0.006 -0.033 -7.078 3.881 -0.118 -0.007 -0.042 0.047 0.004 0.019 0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046 0.012 -0.007 0.059 6.441 0.021 -0.016 -2.147 -0.009 0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965 -0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018 -0.006 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003 -0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57538.87211 57628.91943-69187.81527 1.61372 323.81748 -127.63434 Hartree 67566.15150 67314.58774-56938.42107 26.60703 376.77794 -80.68317 E(xc) -2608.20317 -2606.69566 -2608.08293 0.58761 -0.19198 -0.15379 Local ************************118218.70778 -10.35737 -720.78124 177.69037 n-local -798.11402 -789.36360 -775.88722 -9.67816 -4.91815 0.22961 augment 335.36673 330.57051 329.37264 0.46612 1.76505 1.72394 Kinetic 10527.22669 10454.32217 10432.29077 6.49099 26.79707 23.56823 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -28.0491541 -29.0440207 -46.2381081 15.7299301 3.2661744 -5.2591408 in kB -20.2021686 -20.9187130 -33.3026107 11.3293506 2.3524348 -3.7878522 external PRESSURE = -24.8078308 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.453E+01 0.108E+02 0.739E+02 -.409E+01 -.996E+01 -.737E+02 -.442E+00 -.725E+00 -.663E-01 -.746E-04 -.130E-03 -.810E-04 0.226E+01 0.771E+01 0.232E+03 -.242E+01 -.750E+01 -.231E+03 0.879E-01 -.263E+00 -.340E+00 -.438E-05 -.539E-04 0.123E-03 0.415E+02 0.544E+02 -.458E+03 -.415E+02 -.555E+02 0.458E+03 -.841E-01 0.118E+01 0.201E+00 -.421E-04 -.152E-03 0.407E-03 0.230E+01 -.916E+01 0.508E+03 -.263E+01 0.118E+02 -.510E+03 0.320E+00 -.269E+01 0.144E+01 0.348E-04 -.230E-03 0.645E-04 0.174E+02 -.655E+00 -.756E+02 -.146E+02 0.177E+01 0.763E+02 -.291E+01 -.666E+00 -.125E+01 -.174E-03 -.950E-04 -.148E-03 0.814E+01 0.276E+00 0.375E+03 -.796E+01 -.101E+00 -.376E+03 -.192E+00 -.162E+00 0.263E+00 -.611E-04 -.852E-04 0.239E-03 -.102E+02 0.550E+01 -.216E+03 0.385E+01 -.278E+01 0.218E+03 0.628E+01 -.283E+01 -.150E+01 0.564E-04 -.207E-03 0.792E-04 -.245E+00 0.199E+00 0.750E+02 0.139E+00 -.373E+00 -.748E+02 0.109E-01 -.336E-01 0.592E-02 -.693E-04 0.107E-03 -.575E-04 -.385E+00 0.570E+01 0.228E+03 0.270E+00 -.534E+01 -.228E+03 0.872E-01 -.354E+00 -.276E+00 0.292E-04 0.391E-04 0.108E-03 0.154E+02 -.580E+02 -.455E+03 -.161E+02 0.577E+02 0.456E+03 0.107E+01 0.298E+00 -.349E+00 -.555E-05 0.163E-03 0.583E-03 0.310E+01 -.145E+02 0.509E+03 -.333E+01 0.171E+02 -.511E+03 0.238E+00 -.262E+01 0.158E+01 0.269E-04 0.479E-04 -.436E-04 0.109E+02 0.333E+01 -.101E+03 -.102E+02 -.364E+01 0.101E+03 -.407E+00 0.180E+00 0.589E+00 -.211E-03 0.587E-04 -.154E-04 0.662E+01 -.218E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.745E-01 -.270E-01 0.358E+00 -.559E-04 0.991E-04 0.228E-03 0.169E+01 0.155E+02 -.272E+03 -.874E+00 -.154E+02 0.274E+03 -.865E+00 0.724E-02 -.119E+01 -.128E-04 0.218E-03 0.833E-04 -.371E+01 -.184E+01 0.814E+02 0.378E+01 0.137E+01 -.818E+02 -.366E-01 0.412E+00 0.224E+00 0.812E-04 -.130E-03 -.211E-04 -.643E+01 0.631E+01 0.227E+03 0.644E+01 -.601E+01 -.228E+03 0.758E-01 -.315E+00 0.214E+00 -.824E-05 -.381E-04 0.175E-03 -.469E+02 0.870E+02 -.489E+03 0.439E+02 -.833E+02 0.487E+03 0.298E+01 -.362E+01 0.248E+01 -.374E-04 -.133E-03 0.240E-03 -.584E+01 -.436E+01 0.511E+03 0.544E+01 0.715E+01 -.513E+03 0.436E+00 -.281E+01 0.155E+01 0.268E-04 -.230E-03 0.183E-03 0.160E+01 -.168E+02 -.657E+02 -.229E+01 0.180E+02 0.653E+02 0.413E+00 -.331E+00 0.187E+00 0.155E-03 -.795E-04 -.160E-03 -.125E+01 0.695E+00 0.381E+03 0.129E+01 -.676E+00 -.381E+03 -.127E-01 0.288E-01 -.360E+00 0.730E-04 -.939E-04 0.253E-03 -.894E+01 -.227E+02 -.226E+03 0.118E+02 0.225E+02 0.225E+03 -.286E+01 0.169E+00 0.151E+01 -.174E-04 -.218E-03 0.134E-03 -.276E+01 -.829E+01 0.748E+02 0.257E+01 0.732E+01 -.745E+02 0.122E+00 0.906E+00 -.236E+00 0.828E-04 0.166E-03 -.442E-04 0.539E-01 0.456E+01 0.233E+03 0.315E+00 -.434E+01 -.233E+03 -.307E+00 -.193E+00 0.221E+00 -.190E-04 0.267E-04 0.169E-03 -.282E+02 -.757E+02 -.472E+03 0.251E+02 0.775E+02 0.476E+03 0.329E+01 -.194E+01 -.398E+01 0.107E-03 0.224E-03 0.495E-03 -.659E+01 -.676E+01 0.512E+03 0.605E+01 0.955E+01 -.514E+03 0.574E+00 -.279E+01 0.157E+01 0.350E-04 0.580E-04 0.114E-03 -.365E+01 0.360E+01 -.103E+03 0.250E+01 -.511E+01 0.102E+03 0.146E+01 0.844E+00 0.241E+01 0.183E-03 0.503E-04 -.390E-04 -.264E+01 -.642E+01 0.385E+03 0.243E+01 0.606E+01 -.385E+03 0.215E+00 0.373E+00 -.969E-01 0.691E-04 0.130E-03 0.266E-03 -.236E+02 0.180E+02 -.280E+03 0.209E+02 -.183E+02 0.279E+03 0.270E+01 0.337E+00 0.102E+01 -.262E-04 0.989E-04 0.135E-03 -.267E+02 0.249E+02 -.552E+03 0.306E+02 -.244E+02 0.549E+03 -.403E+01 -.447E+00 0.252E+01 -.114E-03 -.290E-05 0.517E-03 -.431E+00 0.673E+02 -.568E+03 -.219E+01 -.659E+02 0.565E+03 0.259E+01 -.185E+01 0.258E+01 0.148E-03 -.290E-03 0.451E-03 0.847E+02 -.519E+02 -.580E+03 -.732E+02 0.486E+02 0.577E+03 -.129E+02 0.442E+01 0.469E+01 0.468E-04 0.656E-04 0.483E-03 0.764E+02 -.482E+02 0.903E+03 -.962E+02 0.412E+02 -.928E+03 0.198E+02 0.690E+01 0.256E+02 0.178E-04 0.499E-04 -.798E-04 0.517E+02 -.259E+02 -.114E+03 -.620E+02 0.380E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.187E-03 -.744E-04 -.150E-03 0.108E+03 0.535E+01 0.458E+03 -.132E+03 -.706E+01 -.458E+03 0.240E+02 0.174E+01 -.319E+00 0.520E-05 -.100E-03 0.216E-03 0.826E+02 0.964E+02 -.345E+03 -.910E+02 -.107E+03 0.326E+03 0.842E+01 0.103E+02 0.189E+02 0.170E-04 -.242E-03 0.326E-03 -.380E+02 0.794E+02 0.863E+03 0.315E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 -.988E-04 -.396E-03 0.125E-03 -.626E+02 -.288E+02 0.701E+02 0.810E+02 0.384E+02 -.791E+02 -.184E+02 -.973E+01 0.885E+01 -.180E-03 -.186E-03 -.214E-03 -.858E+02 0.657E+01 0.448E+03 0.107E+03 -.914E+01 -.448E+03 -.211E+02 0.249E+01 -.130E+00 -.776E-04 -.459E-04 0.309E-03 0.145E+02 -.292E+02 -.634E+03 -.571E+01 0.168E+02 0.651E+03 -.872E+01 0.127E+02 -.171E+02 0.119E-05 -.347E-04 0.461E-03 0.168E+02 0.975E+02 0.709E+03 -.204E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.430E+01 -.118E-03 -.120E-03 0.477E-03 0.621E+02 -.751E+01 -.949E+02 -.762E+02 0.448E+01 0.793E+02 0.136E+02 0.235E+01 0.168E+02 0.194E-03 -.128E-03 -.153E-03 0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.174E+01 -.212E+02 -.449E+01 -.713E-04 -.165E-03 0.374E-03 0.457E+02 -.826E+02 -.325E+03 -.510E+02 0.994E+02 0.342E+03 0.523E+01 -.168E+02 -.163E+02 -.126E-03 -.174E-03 -.509E-04 -.216E+02 0.974E+02 0.160E+03 0.284E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.906E+01 -.200E-04 -.535E-04 -.110E-03 0.776E+02 0.873E+02 -.863E+03 -.807E+02 -.712E+02 0.894E+03 0.308E+01 -.161E+02 -.308E+02 0.210E-04 -.128E-03 0.677E-03 -.255E+02 -.455E+02 0.303E+03 0.321E+02 0.587E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.688E-04 -.133E-03 0.187E-04 -.618E+02 0.114E+03 -.941E+03 0.658E+02 -.121E+03 0.964E+03 -.407E+01 0.717E+01 -.223E+02 -.518E-05 -.789E-04 0.619E-03 0.897E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.913E+03 0.262E+02 0.446E+01 0.204E+02 0.158E-03 -.783E-04 0.342E-03 0.728E+02 -.448E+02 -.681E+02 -.882E+02 0.540E+02 0.775E+02 0.152E+02 -.901E+01 -.976E+01 -.135E-03 0.866E-04 -.247E-03 0.103E+03 -.244E+00 0.456E+03 -.127E+03 -.122E+01 -.455E+03 0.241E+02 0.152E+01 -.502E+00 0.319E-04 0.125E-03 0.254E-03 -.735E+02 -.938E+00 -.434E+03 0.906E+02 -.133E+02 0.421E+03 -.172E+02 0.140E+02 0.130E+02 0.792E-05 0.376E-03 0.356E-03 -.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 -.637E-04 0.238E-03 0.119E-03 -.515E+02 -.408E+02 0.600E+02 0.661E+02 0.514E+02 -.709E+02 -.146E+02 -.105E+02 0.109E+02 -.162E-03 0.154E-03 -.143E-03 -.893E+02 0.384E+01 0.447E+03 0.111E+03 -.556E+01 -.447E+03 -.219E+02 0.169E+01 -.263E+00 -.740E-04 0.275E-04 0.298E-03 -.683E+02 0.788E+02 -.702E+03 0.885E+02 -.874E+02 0.719E+03 -.202E+02 0.858E+01 -.169E+02 0.692E-04 0.503E-04 0.556E-03 0.998E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.241E+01 -.122E-03 0.229E-03 0.467E-03 0.449E+02 0.284E+02 -.144E+03 -.562E+02 -.325E+02 0.126E+03 0.116E+02 0.420E+01 0.169E+02 0.123E-03 0.140E-03 -.281E-04 0.183E+02 -.985E+02 0.648E+03 -.199E+02 0.120E+03 -.644E+03 0.162E+01 -.211E+02 -.383E+01 -.101E-03 0.670E-04 0.278E-03 0.567E+02 0.737E+01 -.403E+03 -.681E+02 -.511E+01 0.420E+03 0.115E+02 -.226E+01 -.171E+02 -.115E-03 0.126E-03 0.694E-04 -.357E+02 0.768E+02 0.131E+03 0.452E+02 -.960E+02 -.118E+03 -.935E+01 0.192E+02 -.133E+02 -.315E-04 0.132E-03 -.190E-03 -.411E+02 -.394E+02 0.346E+03 0.519E+02 0.498E+02 -.362E+03 -.109E+02 -.104E+02 0.158E+02 -.786E-04 0.637E-04 0.109E-03 -.108E+03 -.684E+02 -.936E+03 0.119E+03 0.755E+02 0.959E+03 -.112E+02 -.707E+01 -.230E+02 0.112E-03 0.113E-03 0.885E-03 0.686E+02 -.478E+02 0.909E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 -.615E-04 0.698E-04 0.149E-03 0.535E+02 -.181E+02 -.118E+03 -.667E+02 0.318E+02 0.132E+03 0.132E+02 -.138E+02 -.145E+02 0.209E-03 -.989E-04 -.172E-03 0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.112E-03 -.763E-04 0.348E-03 -.176E+02 0.110E+03 -.345E+03 0.729E+01 -.124E+03 0.326E+03 0.104E+02 0.144E+02 0.188E+02 0.540E-04 -.266E-03 0.157E-03 -.576E+02 0.823E+02 0.856E+03 0.543E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.167E+02 0.113E-03 -.371E-03 0.325E-03 -.780E+02 -.457E+02 0.117E+03 0.961E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.786E-04 -.166E-03 -.167E-03 -.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.123E+02 -.157E+02 0.103E-04 -.674E-04 0.189E-03 -.720E+02 -.103E+03 -.492E+03 0.814E+02 0.127E+03 0.486E+03 -.938E+01 -.239E+02 0.566E+01 -.130E-03 -.870E-04 0.438E-03 0.215E-01 0.701E+02 0.696E+03 0.404E+00 -.869E+02 -.700E+03 -.365E+00 0.168E+02 0.360E+01 0.991E-04 -.184E-03 0.360E-03 0.765E+01 0.619E+02 -.126E+03 -.118E+02 -.778E+02 0.112E+03 0.526E+01 0.156E+02 0.123E+02 -.175E-03 -.178E-03 0.675E-06 0.550E+01 -.823E+02 0.643E+03 -.831E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.495E+01 0.118E-03 -.213E-03 0.528E-03 -.534E+01 -.146E+03 -.321E+03 -.202E+01 0.167E+03 0.335E+03 0.736E+01 -.209E+02 -.139E+02 0.180E-03 -.106E-03 -.425E-04 -.310E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.526E+01 0.152E+02 -.119E+02 0.158E-04 -.767E-04 0.342E-04 0.151E+02 0.215E+03 -.901E+03 -.210E+02 -.239E+03 0.916E+03 0.595E+01 0.241E+02 -.153E+02 -.807E-04 -.292E-03 0.676E-03 -.146E+02 -.617E+02 0.290E+03 0.180E+02 0.780E+02 -.299E+03 -.334E+01 -.163E+02 0.899E+01 0.596E-04 -.127E-03 0.288E-04 0.808E+02 0.114E+03 -.998E+03 -.944E+02 -.115E+03 0.103E+04 0.133E+02 0.154E+01 -.296E+02 0.955E-04 -.340E-03 0.851E-03 0.707E+02 -.470E+02 0.905E+03 -.928E+02 0.411E+02 -.929E+03 0.222E+02 0.589E+01 0.239E+02 -.780E-04 -.149E-03 0.541E-03 0.457E+02 -.582E+02 -.112E+03 -.569E+02 0.704E+02 0.127E+03 0.110E+02 -.121E+02 -.154E+02 0.226E-03 0.114E-03 -.283E-03 0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.125E-03 0.142E-03 0.439E-03 -.116E+02 0.379E+01 -.490E+03 0.129E+02 -.188E+02 0.479E+03 -.125E+01 0.151E+02 0.110E+02 -.136E-05 0.209E-03 0.368E-03 -.552E+02 0.821E+02 0.857E+03 0.508E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.684E-04 0.250E-03 0.396E-03 -.601E+02 -.361E+02 0.811E+02 0.752E+02 0.481E+02 -.941E+02 -.151E+02 -.119E+02 0.129E+02 0.122E-03 0.147E-03 -.938E-04 -.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.134E+02 0.184E-04 0.706E-04 0.221E-03 -.108E+03 0.585E+02 -.648E+03 0.127E+03 -.665E+02 0.655E+03 -.187E+02 0.790E+01 -.767E+01 -.632E-04 -.827E-04 0.411E-03 0.452E+01 0.491E+02 0.702E+03 -.458E+01 -.641E+02 -.706E+03 0.129E+00 0.150E+02 0.382E+01 0.996E-04 0.228E-03 0.315E-03 0.454E+02 0.634E+02 -.178E+03 -.590E+02 -.772E+02 0.163E+03 0.128E+02 0.140E+02 0.174E+02 -.920E-04 0.130E-03 -.183E-03 0.117E+01 -.921E+02 0.655E+03 -.334E+01 0.113E+03 -.651E+03 0.211E+01 -.205E+02 -.396E+01 0.133E-03 0.916E-04 0.421E-03 0.272E+02 0.176E+02 -.389E+03 -.375E+02 -.111E+02 0.401E+03 0.103E+02 -.649E+01 -.123E+02 0.908E-04 0.116E-03 0.930E-04 -.359E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.975E+01 0.742E+01 -.144E+02 0.276E-05 0.121E-03 -.156E-04 0.638E+02 -.976E+02 -.637E+03 -.746E+02 0.977E+02 0.614E+03 0.107E+02 0.276E+00 0.225E+02 0.143E-03 0.152E-03 0.645E-03 -.232E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.564E+01 -.131E+02 0.113E+02 0.378E-04 0.936E-04 0.842E-04 0.462E+02 -.124E+03 -.846E+03 -.403E+02 0.128E+03 0.864E+03 -.554E+01 -.437E+01 -.177E+02 -.140E-03 0.290E-03 0.831E-03 0.346E+02 0.864E+02 -.945E+03 -.311E+02 -.930E+02 0.964E+03 -.393E+01 0.742E+01 -.199E+02 0.491E-04 -.276E-03 0.808E-03 0.855E+01 -.767E+01 -.493E+03 -.301E+02 0.318E+02 0.486E+03 0.216E+02 -.241E+02 0.721E+01 0.214E-03 -.303E-03 0.425E-03 -.752E+02 -.164E+03 -.950E+03 0.102E+03 0.157E+03 0.977E+03 -.267E+02 0.662E+01 -.277E+02 0.121E-03 0.338E-04 0.538E-03 -.103E+03 0.927E+01 -.927E+03 0.125E+03 0.218E+02 0.938E+03 -.220E+02 -.312E+02 -.108E+02 -.191E-03 -.528E-04 0.101E-02 0.837E+02 -.148E+03 -.692E+03 -.965E+02 0.171E+03 0.665E+03 0.130E+02 -.229E+02 0.272E+02 -.132E-03 0.204E-03 0.820E-03 -.568E+02 0.338E+02 -.919E+03 0.401E+02 -.540E+02 0.936E+03 0.168E+02 0.207E+02 -.175E+02 0.705E-04 -.133E-03 0.370E-03 0.899E+02 -.107E+03 -.779E+03 -.101E+03 0.111E+03 0.778E+03 0.135E+02 -.540E+01 0.264E+01 -.372E-03 0.158E-03 0.439E-03 -.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.379E-05 0.872E-05 -.167E-04 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.975E-04 -.116E-03 0.985E-04 -.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.179E-04 0.459E-04 0.340E-04 -.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.870E-04 0.260E-04 0.754E-04 -.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.130E-04 0.913E-05 0.138E-04 -.409E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.234E-04 -.116E-03 0.119E-03 -.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.701E-05 0.158E-04 0.683E-04 -.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.277E-04 0.300E-04 0.109E-03 -.308E+02 0.387E+02 -.269E+02 0.364E+02 -.419E+02 0.223E+02 -.554E+01 0.312E+01 0.457E+01 0.610E-04 -.522E-04 0.362E-04 0.456E+02 0.541E+02 -.955E+02 -.514E+02 -.588E+02 0.922E+02 0.578E+01 0.463E+01 0.339E+01 0.177E-04 0.232E-04 0.108E-03 0.480E+02 -.752E+02 -.146E+03 -.530E+02 0.819E+02 0.145E+03 0.500E+01 -.660E+01 0.520E+00 0.114E-03 -.149E-03 0.950E-04 -.257E+02 0.748E+02 -.162E+03 0.281E+02 -.826E+02 0.162E+03 -.239E+01 0.777E+01 -.407E+00 -.565E-05 -.382E-04 0.156E-03 0.270E+02 -.308E+01 -.199E+03 -.310E+02 0.513E+00 0.206E+03 0.400E+01 0.259E+01 -.666E+01 -.518E-04 0.546E-05 0.195E-03 -.833E+02 -.258E+02 -.160E+03 0.890E+02 0.283E+02 0.161E+03 -.697E+01 -.244E+01 -.165E+01 -.335E-05 -.180E-04 0.155E-04 -.240E+02 0.987E+01 -.147E+03 0.227E+02 -.881E+01 0.145E+03 -.219E+01 0.136E+01 -.211E+01 -.605E-04 0.191E-06 -.274E-04 0.420E+02 -.508E+02 -.131E+03 -.399E+02 0.489E+02 0.132E+03 0.103E+01 -.896E+00 0.513E+00 -.255E-04 0.327E-04 0.132E-03 ----------------------------------------------------------------------------------------------- -.868E+02 -.736E+02 0.681E+02 0.206E-12 0.412E-12 -.139E-11 0.868E+02 0.737E+02 -.681E+02 0.132E-03 -.210E-02 0.244E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 -0.000113 0.071045 0.118257 3.61639 1.20186 7.19583 -0.069696 -0.054679 -0.038892 2.95802 0.86289 14.26724 -0.083625 0.006176 0.050578 0.95336 3.86737 3.50655 -0.008261 -0.026858 0.008958 0.88511 3.71588 10.83686 -0.120266 0.451689 -0.589320 3.39957 3.60760 5.35624 -0.011317 0.012270 -0.050481 3.34271 3.38742 12.57329 -0.017744 -0.104005 -0.142324 1.23036 6.14443 8.94875 -0.095893 -0.207651 0.243760 3.67381 6.07690 7.18436 -0.028431 0.000540 0.074521 3.15503 5.78338 14.43557 0.313967 0.040589 0.367761 1.08088 8.72505 3.43409 0.003519 -0.009910 -0.010163 0.83505 8.52989 10.86021 0.312627 -0.122545 -0.051148 3.47900 8.48857 5.35309 -0.012216 -0.033888 -0.044433 3.34443 8.18281 12.62731 -0.048655 0.114156 -0.057966 6.06295 1.68164 9.06016 0.026762 -0.049695 -0.176170 8.44711 0.95776 7.22042 0.076327 -0.023365 -0.074597 7.92775 1.18154 14.44545 0.010597 0.093578 0.107381 5.78885 3.58967 3.47989 0.042573 -0.027934 0.020251 5.82152 4.13223 10.79981 -0.281177 0.831520 -0.186753 8.22723 3.38064 5.37634 0.024498 0.047254 -0.053283 8.14532 3.44016 12.55668 -0.032747 -0.023793 0.010456 6.13485 6.60862 9.02305 -0.061156 -0.066088 0.138973 8.50944 5.88563 7.14719 0.061236 0.028744 0.050310 7.96558 6.40188 15.25826 0.177286 -0.108301 0.057797 5.86005 8.46696 3.45793 0.043409 0.000847 0.032253 5.72428 9.00627 10.85230 0.309970 -0.663526 0.604160 8.32562 8.27961 5.30484 0.004123 0.011625 -0.076717 8.17308 8.33770 12.76268 0.027693 0.044237 -0.020570 9.40501 3.77193 15.24579 -0.098454 -0.002445 -0.021468 5.29833 2.09668 15.23378 -0.027400 -0.388008 -0.279479 5.70095 4.89942 16.49399 -1.360859 1.080586 1.851942 0.67119 0.16173 2.42132 -0.010036 -0.013975 0.006148 0.76780 0.29346 10.27278 -0.127869 0.021108 -0.095007 2.91128 2.35946 6.28834 0.003544 0.016372 0.018630 2.94813 1.82333 12.94171 0.012444 0.011867 -0.044465 1.47831 2.63152 2.52086 0.008291 0.035608 -0.002744 1.49556 2.70844 9.72226 -0.027547 -0.160079 -0.095235 4.04844 4.78404 6.27610 0.023375 -0.081344 -0.023737 3.47748 4.26914 13.93647 0.024874 0.250723 0.244296 4.50654 3.02370 4.31286 0.035682 -0.021032 -0.005558 4.34341 3.66693 11.26079 -0.480563 -0.686737 1.273600 2.14386 4.25717 4.55451 -0.045944 0.022201 0.003138 1.90658 3.96209 12.03583 0.023567 0.015558 0.014889 2.57870 0.69806 8.34730 0.033019 -0.003030 -0.034209 1.47702 0.69873 14.93277 0.013464 0.020711 0.000985 0.11021 1.42344 7.87481 -0.042898 0.024760 -0.043731 8.73760 2.24228 15.41927 -0.039112 0.030696 -0.014922 0.46855 5.08377 2.57039 -0.005334 -0.009627 0.012142 0.66453 5.14960 10.10374 -0.261627 0.155286 -0.444605 2.97805 7.24526 6.28421 -0.015717 0.056900 -0.023014 3.67241 6.70429 13.17133 -0.011821 -0.240183 0.193509 1.58928 7.44464 2.49881 0.004075 -0.005334 0.005915 1.37728 7.59736 9.65529 -0.034886 0.113215 0.021105 4.08337 9.68223 6.28579 0.021298 -0.036090 0.005820 3.65269 9.19978 13.85980 0.025707 -0.033696 -0.025614 4.61780 7.90053 4.34818 0.020511 0.002908 0.012412 4.25961 8.49336 11.33067 0.304521 0.141108 -0.276556 2.24916 9.12422 4.50229 -0.028680 0.025816 0.012703 1.79545 8.42973 12.17237 0.039337 -0.002185 0.030541 2.67365 5.63953 8.39714 0.062529 0.021736 -0.081016 0.25361 6.27231 7.66067 -0.017910 0.061362 -0.086920 9.01732 5.25837 15.89512 -0.027863 -0.036812 0.106554 5.41072 9.63904 2.44869 0.008103 -0.013436 -0.000746 5.58200 0.79556 10.34351 0.090189 -0.042218 0.228445 7.93904 1.91280 6.00913 -0.028601 0.032776 0.022779 7.63474 1.95236 13.02598 0.021921 0.014101 -0.038326 6.31234 2.32119 2.53686 -0.015859 0.020734 -0.002285 6.39338 3.17739 9.61049 0.081476 -0.059534 0.173782 8.53974 4.34863 6.64330 -0.012759 -0.095413 -0.050463 8.96429 4.17365 13.72910 0.006390 0.025123 -0.062684 9.47558 3.22251 4.35528 0.059578 -0.028415 -0.015570 9.19630 3.19497 11.41241 1.130408 -0.325694 -1.799846 6.95325 3.96298 4.55802 -0.051548 0.015096 -0.001060 6.85458 4.24794 12.05469 -0.003284 0.016733 -0.014106 7.36775 0.96360 8.43014 -0.082654 0.024368 0.063496 6.50881 0.95124 15.25160 0.063876 -0.089850 -0.033048 4.92637 1.82554 7.91693 0.063652 0.013988 0.069001 3.84168 1.46414 15.52037 -0.314441 -0.239147 -0.064257 5.37401 4.77851 2.47698 -0.006134 0.001460 -0.024446 5.70209 5.65574 10.26315 -0.177873 0.057566 -0.339832 8.02405 6.79255 5.89061 -0.033155 0.045770 -0.011543 8.11592 6.99721 13.72421 0.055295 0.079608 -0.163110 6.35244 7.18407 2.51896 0.010680 0.012796 -0.000194 6.29235 8.10836 9.62738 -0.002301 0.110498 -0.069611 8.64195 9.21814 6.59683 0.008771 -0.034990 0.003212 8.63586 9.53000 13.90555 0.008654 -0.043337 -0.024099 9.57290 8.14634 4.28435 0.067879 -0.025945 -0.000831 9.10077 8.08767 11.38626 -0.786109 0.307776 1.732409 7.05564 8.87635 4.48975 -0.066352 0.043524 -0.018589 6.73203 8.83822 12.16494 -0.004623 -0.001787 -0.010235 7.53745 6.07474 8.42896 -0.015553 -0.010576 -0.020327 6.53870 5.61417 15.32625 -0.117766 0.325988 -0.824466 5.04257 6.65376 7.83014 -0.003052 0.020359 -0.060561 3.95549 5.90691 15.89827 0.439381 -0.081596 0.236104 5.53294 3.28415 16.27754 -0.433998 0.872509 0.043263 5.28167 2.62817 13.67861 0.029482 0.023234 -0.217846 8.07935 7.59308 16.36838 0.001785 0.083336 0.060785 1.17704 3.56679 15.77088 0.134088 -0.032240 0.012618 1.61083 6.29932 14.66078 0.221193 -0.061188 0.051455 6.67626 4.73684 17.86323 0.097014 0.595443 0.266999 4.17888 6.27912 18.23397 2.546107 -1.744873 1.608216 0.97890 1.10553 2.51757 0.002693 -0.016417 -0.010306 1.91994 2.91559 1.70414 0.007163 -0.015750 0.000320 0.90863 5.97807 2.57133 0.009366 0.008180 -0.006596 2.02044 7.69333 1.66475 0.000218 -0.013758 0.011818 5.74587 0.83143 2.53578 0.003445 -0.014473 -0.025302 6.68857 2.58671 1.68167 0.001196 -0.012018 0.006192 5.74850 5.70069 2.54215 0.013480 0.016843 -0.006582 6.74205 7.43679 1.66582 0.005317 -0.017703 0.010140 5.98821 2.22398 13.12770 0.015863 -0.002334 -0.030624 0.79689 0.14398 14.50305 -0.005314 -0.006924 -0.004161 7.48382 8.35596 16.27744 0.001461 0.006649 0.037358 1.44403 2.62476 15.80547 0.022345 -0.000891 0.008184 1.15452 5.97504 15.46017 0.000946 0.023500 0.015895 7.59199 5.08283 18.05088 -1.281414 0.005866 -0.657193 4.99618 5.80039 19.00735 -3.518366 2.409238 -3.538123 3.48887 6.73081 17.12053 3.176730 -2.802534 0.955845 ----------------------------------------------------------------------------------- total drift: 0.067816 0.037795 0.027279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -841.4587402607 eV energy without entropy= -841.4837985094 energy(sigma->0) = -841.46709301 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.531 2.152 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.475 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.961 0.474 2.064 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.975 0.508 2.102 14 0.626 0.994 0.523 2.142 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.947 0.472 2.037 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.600 0.896 0.436 1.932 29 0.624 0.957 0.475 2.056 30 0.632 0.994 0.512 2.138 31 0.603 0.839 0.382 1.824 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 4.221 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 4.234 39 1.237 2.998 0.006 4.241 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 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.988 0.006 4.231 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 4.235 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 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.952 0.006 4.199 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 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 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.955 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.974 0.008 4.225 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 2.973 0.005 4.207 83 1.238 2.973 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 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.995 0.006 4.240 93 1.231 3.007 0.005 4.242 94 1.256 2.843 0.005 4.103 95 1.235 2.995 0.005 4.235 96 1.246 2.985 0.011 4.241 97 1.243 2.957 0.011 4.211 98 1.246 2.958 0.011 4.216 99 1.245 2.954 0.011 4.210 100 1.237 2.935 0.008 4.180 101 1.243 2.762 0.002 4.007 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.143 0.005 0.000 0.148 116 0.099 0.002 0.000 0.100 117 0.075 0.002 0.000 0.077 -------------------------------------------------- tot 108.00 238.91 16.02 362.92 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): 1065.046 User time (sec): 870.300 System time (sec): 194.746 Elapsed time (sec): 1064.956 Maximum memory used (kb): 943208. Average memory used (kb): N/A Minor page faults: 306987 Major page faults: 0 Voluntary context switches: 21365