iterations/neb0_image05_iter2_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 19:49:43 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 1.60 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.347 0.537- 39 1.64 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 0.323 0.593 0.616- 39 1.62 99 1.63 51 1.64 94 1.64 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 88 1.63 59 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 0.816 0.656 0.651- 92 1.62 97 1.64 82 1.66 62 1.67 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 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.545 0.217 0.651- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.600 0.496 0.708- 100 1.46 95 1.58 92 1.60 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 0.302 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 0.439 0.595- 10 1.62 7 1.64 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.152 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 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.592- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 14 1.63 12 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 1.66 24 1.67 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 0.783 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 1.62 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 1.66 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.671 0.575 0.656- 31 1.60 24 1.62 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.405 0.604 0.676- 10 1.64 95 0.570 0.340 0.695- 31 1.58 30 1.61 96 0.542 0.269 0.584- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.166 0.646 0.626- 114 0.97 10 1.63 100 0.687 0.490 0.758- 115 0.88 31 1.46 101 0.443 0.637 0.785- 116 0.83 102 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 0.614 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 0.119 0.613 0.660- 99 0.97 115 0.768 0.517 0.769- 100 0.88 116 0.501 0.602 0.807- 101 0.83 117 0.349 0.699 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 0.303542360 0.088624060 0.609046070 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343156940 0.347401370 0.536595400 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.322761550 0.593477470 0.615586500 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343184070 0.839905680 0.538896860 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.813574020 0.121363580 0.616653350 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835843630 0.353032810 0.536039150 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.816339040 0.656010210 0.651411560 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838694600 0.855574200 0.544838060 0.964580210 0.387141190 0.650965720 0.544529260 0.216582010 0.650648910 0.599699090 0.496183660 0.707543580 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302497430 0.187261190 0.552442600 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.356845770 0.438504990 0.595017560 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195756610 0.406576310 0.513795250 0.264636230 0.071637870 0.356300840 0.151714610 0.071651020 0.637364580 0.011309780 0.146078830 0.336132900 0.896865590 0.229870400 0.658059140 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.376940430 0.687937770 0.562395230 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374843060 0.944019530 0.591617860 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184427500 0.865023590 0.519612000 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.925380500 0.540021640 0.678156280 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.783430830 0.200375740 0.555992200 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920086260 0.428362730 0.586088720 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703432730 0.435893700 0.514539490 0.756106810 0.098888730 0.359836870 0.667863330 0.097546490 0.650945630 0.505562790 0.187344010 0.337930610 0.394331350 0.150355650 0.662430300 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.832964140 0.718056140 0.585901670 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.886271260 0.977927780 0.593526680 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690845860 0.907016730 0.519252010 0.773522520 0.623413830 0.359786520 0.671297580 0.575098820 0.655507380 0.517488120 0.682834440 0.334225970 0.405428320 0.603838240 0.676418170 0.569724490 0.339745880 0.695273550 0.541961540 0.269418080 0.583942470 0.829126680 0.779236650 0.698651230 0.120871260 0.366059990 0.673168190 0.165706340 0.646225820 0.625932990 0.686610050 0.490028420 0.758004700 0.443094950 0.636841510 0.785229670 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 0.614376040 0.228304310 0.560386090 0.081733510 0.014774460 0.619059110 0.768051350 0.857518440 0.694751010 0.148115360 0.269397330 0.674647460 0.118506760 0.613205330 0.659840770 0.768336260 0.517178180 0.769074040 0.500818190 0.601514350 0.806763850 0.349123770 0.699465470 0.730964830 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 0.30354236 0.08862406 0.60904607 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34315694 0.34740137 0.53659540 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.32276155 0.59347747 0.61558650 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34318407 0.83990568 0.53889686 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81357402 0.12136358 0.61665335 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83584363 0.35303281 0.53603915 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81633904 0.65601021 0.65141156 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83869460 0.85557420 0.54483806 0.96458021 0.38714119 0.65096572 0.54452926 0.21658201 0.65064891 0.59969909 0.49618366 0.70754358 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30249743 0.18726119 0.55244260 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35684577 0.43850499 0.59501756 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19575661 0.40657631 0.51379525 0.26463623 0.07163787 0.35630084 0.15171461 0.07165102 0.63736458 0.01130978 0.14607883 0.33613290 0.89686559 0.22987040 0.65805914 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37694043 0.68793777 0.56239523 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37484306 0.94401953 0.59161786 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18442750 0.86502359 0.51961200 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92538050 0.54002164 0.67815628 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78343083 0.20037574 0.55599220 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92008626 0.42836273 0.58608872 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70343273 0.43589370 0.51453949 0.75610681 0.09888873 0.35983687 0.66786333 0.09754649 0.65094563 0.50556279 0.18734401 0.33793061 0.39433135 0.15035565 0.66243030 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83296414 0.71805614 0.58590167 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88627126 0.97792778 0.59352668 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69084586 0.90701673 0.51925201 0.77352252 0.62341383 0.35978652 0.67129758 0.57509882 0.65550738 0.51748812 0.68283444 0.33422597 0.40542832 0.60383824 0.67641817 0.56972449 0.33974588 0.69527355 0.54196154 0.26941808 0.58394247 0.82912668 0.77923665 0.69865123 0.12087126 0.36605999 0.67316819 0.16570634 0.64622582 0.62593299 0.68661005 0.49002842 0.75800470 0.44309495 0.63684151 0.78522967 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 0.61437604 0.22830431 0.56038609 0.08173351 0.01477446 0.61905911 0.76805135 0.85751844 0.69475101 0.14811536 0.26939733 0.67464746 0.11850676 0.61320533 0.65984077 0.76833626 0.51717818 0.76907404 0.50081819 0.60151435 0.80676385 0.34912377 0.69946547 0.73096483 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95781389 0.86358120 14.26853643 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34383103 3.38519012 12.57118532 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.14509183 5.78303438 14.42176353 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34409540 8.18430972 12.62510319 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.92772559 1.18260556 14.44675735 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14472780 3.44006467 12.55815367 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.95466883 6.39237341 15.26106158 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17250856 8.33698879 12.76429172 9.39917823 3.77242764 15.25061658 5.30606736 2.11044441 15.24319446 5.84365984 4.83497236 16.57610458 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94763176 1.82473296 12.94244845 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.47721937 4.27293294 13.93988099 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90751505 3.96180967 12.03703070 2.57870011 0.69806233 8.34730206 1.47835571 0.69819047 14.93197342 0.11020612 1.42343886 7.87481402 8.73934531 2.23993074 15.41679895 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.67302817 6.70348577 13.17561548 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65259073 9.19882839 13.86023391 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79712058 8.42906667 12.17330366 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.01720371 5.26214367 15.88762832 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.63400071 1.95252533 13.02560734 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96561495 4.17410352 13.73069898 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85447362 4.24748770 12.05446652 7.36774671 0.96360343 8.43014304 6.50787400 0.95052421 15.25014592 4.92636561 1.82553998 7.91693019 3.84249086 1.46511357 15.51920509 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.11666913 6.99696881 13.72631684 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63611076 9.52924123 13.90495313 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73182313 8.83826126 12.16486993 7.53745096 6.07474385 8.42896346 6.54133843 5.60394693 15.35701714 5.04256984 6.65375729 7.83013907 3.95062329 5.88399304 15.84690843 5.55157774 3.31059257 16.28864624 5.28104667 2.62529599 13.68041733 8.07927569 7.59313127 16.36777745 1.17780824 3.56700568 15.77076894 1.61469560 6.29703118 14.66415779 6.69054804 4.77499373 17.75829155 4.31765898 6.20558746 18.39610944 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 5.98667673 2.22467025 13.12854599 0.79643748 0.14396707 14.50311873 7.48413813 8.35593409 16.27640434 1.44328346 2.62509379 15.80542481 1.15476779 5.97526896 15.45853841 7.48691439 5.03954968 18.01762051 4.88013271 5.86134831 18.90060531 3.40197373 6.81581537 17.12481013 -------------------------------------------------------------------------------------------------------- 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) : 0.4236222E+04 (-0.2386863E+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 = 46017.25349331 -Hartree energ DENC = -76114.46943407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.56805733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03138021 eigenvalues EBANDS = -1939.22103284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.22238035 eV energy without entropy = 4236.19100014 energy(sigma->0) = 4236.21192028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4659696E+04 (-0.4560770E+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 = 46017.25349331 -Hartree energ DENC = -76114.46943407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.56805733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01997570 eigenvalues EBANDS = -6598.90601617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.47400749 eV energy without entropy = -423.49398319 energy(sigma->0) = -423.48066605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147209E+03 (-0.5123294E+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 = 46017.25349331 -Hartree energ DENC = -76114.46943407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.56805733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02744503 eigenvalues EBANDS = -7113.63439442 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.19491641 eV energy without entropy = -938.22236144 energy(sigma->0) = -938.20406475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1232460E+02 (-0.1227845E+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 = 46017.25349331 -Hartree energ DENC = -76114.46943407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.56805733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02747495 eigenvalues EBANDS = -7125.95902096 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.51951302 eV energy without entropy = -950.54698798 energy(sigma->0) = -950.52867134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4003511E+00 (-0.3998438E+00) number of electron 560.0000294 magnetization augmentation part 52.0086236 magnetization Broyden mixing: rms(total) = 0.81974E+01 rms(broyden)= 0.81918E+01 rms(prec ) = 0.85139E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -76114.46943407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.56805733 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02744649 eigenvalues EBANDS = -7126.35934359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.91986412 eV energy without entropy = -950.94731061 energy(sigma->0) = -950.92901295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1105714E+03 (-0.4784795E+02) number of electron 560.0000249 magnetization augmentation part 42.2483360 magnetization Broyden mixing: rms(total) = 0.37954E+01 rms(broyden)= 0.37931E+01 rms(prec ) = 0.38287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1286 1.1286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77435.16499602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.07877982 PAW double counting = 46064.82076021 -45668.45436789 entropy T*S EENTRO = 0.01705126 eigenvalues EBANDS = -5755.61630625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -840.34841458 eV energy without entropy = -840.36546583 energy(sigma->0) = -840.35409833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.5962510E+00 (-0.1494079E+01) number of electron 560.0000246 magnetization augmentation part 41.6153185 magnetization Broyden mixing: rms(total) = 0.14713E+01 rms(broyden)= 0.14711E+01 rms(prec ) = 0.14998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 1.2726 1.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77641.65210031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.79704092 PAW double counting = 65790.38785613 -65393.67740757 entropy T*S EENTRO = 0.01529288 eigenvalues EBANDS = -5559.59350990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.75216355 eV energy without entropy = -839.76745643 energy(sigma->0) = -839.75726118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3718921E+00 (-0.9972481E-01) number of electron 560.0000246 magnetization augmentation part 41.7868416 magnetization Broyden mixing: rms(total) = 0.60404E+00 rms(broyden)= 0.60402E+00 rms(prec ) = 0.62155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 1.0838 1.0838 2.4912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77743.88134378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.87206482 PAW double counting = 76012.63761956 -75616.09014838 entropy T*S EENTRO = 0.01339354 eigenvalues EBANDS = -5460.90252148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.38027142 eV energy without entropy = -839.39366496 energy(sigma->0) = -839.38473593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.5300589E-01 (-0.4296295E-01) number of electron 560.0000246 magnetization augmentation part 41.7366406 magnetization Broyden mixing: rms(total) = 0.89098E-01 rms(broyden)= 0.89054E-01 rms(prec ) = 0.10087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4845 2.5109 1.3579 1.0346 1.0346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77867.61449244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.48890885 PAW double counting = 83905.37033391 -83509.33768877 entropy T*S EENTRO = 0.01247505 eigenvalues EBANDS = -5342.21746642 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.32726552 eV energy without entropy = -839.33974057 energy(sigma->0) = -839.33142387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1751186E-02 (-0.7508168E-02) number of electron 560.0000246 magnetization augmentation part 41.6894348 magnetization Broyden mixing: rms(total) = 0.59504E-01 rms(broyden)= 0.59473E-01 rms(prec ) = 0.69192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 2.5467 1.6264 1.0222 1.0222 0.7045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77892.72900763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11377077 PAW double counting = 83525.01990658 -83128.97327812 entropy T*S EENTRO = 0.01242114 eigenvalues EBANDS = -5317.74349375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.32901671 eV energy without entropy = -839.34143785 energy(sigma->0) = -839.33315709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.2195026E-02 (-0.8717154E-03) number of electron 560.0000246 magnetization augmentation part 41.7007382 magnetization Broyden mixing: rms(total) = 0.33390E-01 rms(broyden)= 0.33385E-01 rms(prec ) = 0.43578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 2.5234 2.1806 1.0202 1.0202 0.9901 0.9901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77905.69265539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25485504 PAW double counting = 83331.12887944 -82934.99550457 entropy T*S EENTRO = 0.01246306 eigenvalues EBANDS = -5305.00552356 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.32682168 eV energy without entropy = -839.33928475 energy(sigma->0) = -839.33097604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1248944E-02 (-0.6846217E-03) number of electron 560.0000246 magnetization augmentation part 41.6995345 magnetization Broyden mixing: rms(total) = 0.13005E-01 rms(broyden)= 0.12995E-01 rms(prec ) = 0.23460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 2.8078 2.5275 1.1200 1.1200 0.8395 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77923.10424671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40671508 PAW double counting = 83038.91755833 -82642.72049730 entropy T*S EENTRO = 0.01245309 eigenvalues EBANDS = -5287.80821953 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.32557274 eV energy without entropy = -839.33802583 energy(sigma->0) = -839.32972377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1377275E-02 (-0.4151584E-03) number of electron 560.0000246 magnetization augmentation part 41.7041803 magnetization Broyden mixing: rms(total) = 0.12538E-01 rms(broyden)= 0.12530E-01 rms(prec ) = 0.18152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 3.1132 2.5155 1.0416 1.0416 1.2002 1.1773 0.9328 0.7294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77936.84596995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47939667 PAW double counting = 82928.60938863 -82532.36362968 entropy T*S EENTRO = 0.01250301 eigenvalues EBANDS = -5274.18930300 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.32695002 eV energy without entropy = -839.33945302 energy(sigma->0) = -839.33111769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3125667E-02 (-0.2696305E-03) number of electron 560.0000246 magnetization augmentation part 41.7053075 magnetization Broyden mixing: rms(total) = 0.96168E-02 rms(broyden)= 0.96096E-02 rms(prec ) = 0.13129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 3.1589 2.5451 1.6457 1.0697 1.0697 1.0366 0.8992 0.8992 0.7381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77946.15086843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51848311 PAW double counting = 82957.66156072 -82561.40648374 entropy T*S EENTRO = 0.01249943 eigenvalues EBANDS = -5264.93593108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.33007568 eV energy without entropy = -839.34257511 energy(sigma->0) = -839.33424216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3558084E-02 (-0.6174920E-04) number of electron 560.0000246 magnetization augmentation part 41.7023308 magnetization Broyden mixing: rms(total) = 0.52211E-02 rms(broyden)= 0.52189E-02 rms(prec ) = 0.79426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6381 4.4421 2.6810 2.4402 1.0682 1.0682 1.0544 1.0544 0.9763 0.8923 0.7041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77952.74884298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54081220 PAW double counting = 83015.92300455 -82619.67776972 entropy T*S EENTRO = 0.01251986 eigenvalues EBANDS = -5258.35402198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.33363377 eV energy without entropy = -839.34615363 energy(sigma->0) = -839.33780705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3817018E-02 (-0.7810130E-04) number of electron 560.0000246 magnetization augmentation part 41.7015751 magnetization Broyden mixing: rms(total) = 0.31597E-02 rms(broyden)= 0.31564E-02 rms(prec ) = 0.41967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 5.3706 2.7836 2.4767 1.0625 1.0625 1.2469 1.1519 1.0172 1.0172 0.8788 0.6994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77960.55610226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55905920 PAW double counting = 83062.19869807 -82665.95619603 entropy T*S EENTRO = 0.01253105 eigenvalues EBANDS = -5250.56610510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.33745079 eV energy without entropy = -839.34998183 energy(sigma->0) = -839.34162780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1582416E-02 (-0.2633257E-04) number of electron 560.0000246 magnetization augmentation part 41.7010849 magnetization Broyden mixing: rms(total) = 0.23993E-02 rms(broyden)= 0.23973E-02 rms(prec ) = 0.29612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6694 5.7857 2.8157 2.4432 1.6748 1.0451 1.0451 1.0074 1.0074 1.0425 0.9466 0.6937 0.5261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77962.56098949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55975954 PAW double counting = 83057.34448298 -82661.10490593 entropy T*S EENTRO = 0.01253310 eigenvalues EBANDS = -5248.56057770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.33903320 eV energy without entropy = -839.35156630 energy(sigma->0) = -839.34321090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.6999555E-03 (-0.4081063E-05) number of electron 560.0000246 magnetization augmentation part 41.7010302 magnetization Broyden mixing: rms(total) = 0.16257E-02 rms(broyden)= 0.16252E-02 rms(prec ) = 0.20368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6818 6.0638 2.8190 2.5135 1.6244 1.1497 1.1497 0.9474 0.9474 1.0649 1.0089 1.0089 0.8577 0.7082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77963.24847086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55807005 PAW double counting = 83048.20826164 -82651.96868863 entropy T*S EENTRO = 0.01253567 eigenvalues EBANDS = -5247.87210533 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.33973316 eV energy without entropy = -839.35226883 energy(sigma->0) = -839.34391171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.5298329E-03 (-0.3120471E-05) number of electron 560.0000246 magnetization augmentation part 41.7015191 magnetization Broyden mixing: rms(total) = 0.83812E-03 rms(broyden)= 0.83735E-03 rms(prec ) = 0.11397E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8161 7.0836 3.4063 2.6497 2.3908 1.4193 1.0432 1.0432 1.0561 1.0561 0.9538 0.9538 0.8246 0.8246 0.7207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77963.64912492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55468841 PAW double counting = 83048.29487929 -82652.05438948 entropy T*S EENTRO = 0.01253667 eigenvalues EBANDS = -5247.46951726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.34026299 eV energy without entropy = -839.35279966 energy(sigma->0) = -839.34444188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2211 total energy-change (2. order) :-0.3920335E-03 (-0.2053305E-05) number of electron 560.0000246 magnetization augmentation part 41.7017105 magnetization Broyden mixing: rms(total) = 0.60052E-03 rms(broyden)= 0.60016E-03 rms(prec ) = 0.69772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8309 7.5022 3.6330 2.6429 2.4179 1.5785 1.1196 1.1196 0.9798 0.9798 1.0537 1.0537 0.9973 0.8782 0.7855 0.7224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77964.05352014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55238408 PAW double counting = 83042.31970319 -82646.07886147 entropy T*S EENTRO = 0.01253837 eigenvalues EBANDS = -5247.06356336 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.34065502 eV energy without entropy = -839.35319339 energy(sigma->0) = -839.34483448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.5390112E-04 (-0.1534356E-05) number of electron 560.0000246 magnetization augmentation part 41.7016348 magnetization Broyden mixing: rms(total) = 0.44721E-03 rms(broyden)= 0.44677E-03 rms(prec ) = 0.49801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7599 7.5622 3.7602 2.6863 2.4340 1.6248 1.1059 1.1059 1.0008 1.0008 1.0063 1.0063 0.9650 0.9650 0.7238 0.7238 0.4878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77964.15362884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55428700 PAW double counting = 83043.32100181 -82647.08020258 entropy T*S EENTRO = 0.01253949 eigenvalues EBANDS = -5246.96537010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.34070892 eV energy without entropy = -839.35324841 energy(sigma->0) = -839.34488875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1703661E-04 (-0.2859156E-06) number of electron 560.0000246 magnetization augmentation part 41.7016447 magnetization Broyden mixing: rms(total) = 0.39319E-03 rms(broyden)= 0.39315E-03 rms(prec ) = 0.42867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7913 7.6545 3.9998 2.7637 2.4520 1.7876 1.1257 1.1257 1.1377 1.1377 0.9368 0.9368 0.9825 0.9825 1.0122 0.9459 0.7351 0.7351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77964.15390017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55456693 PAW double counting = 83043.17536988 -82646.93423110 entropy T*S EENTRO = 0.01253993 eigenvalues EBANDS = -5246.96573575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.34072596 eV energy without entropy = -839.35326590 energy(sigma->0) = -839.34490594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1619625E-04 (-0.1821958E-06) number of electron 560.0000246 magnetization augmentation part 41.7016134 magnetization Broyden mixing: rms(total) = 0.19149E-03 rms(broyden)= 0.19140E-03 rms(prec ) = 0.21440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8454 7.8211 4.7052 2.9082 2.5304 2.2760 1.4442 1.1139 1.1139 1.0905 1.0905 0.9538 0.9538 0.9931 0.9931 0.8996 0.7143 0.8073 0.8073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77964.17756940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55550242 PAW double counting = 83043.64682828 -82647.40530967 entropy T*S EENTRO = 0.01254062 eigenvalues EBANDS = -5246.94339871 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.34074216 eV energy without entropy = -839.35328277 energy(sigma->0) = -839.34492236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5814683E-05 (-0.8642186E-07) number of electron 560.0000246 magnetization augmentation part 41.7016134 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46017.25349331 -Hartree energ DENC = -77964.20028127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55624190 PAW double counting = 83044.29484328 -82648.05323120 entropy T*S EENTRO = 0.01254104 eigenvalues EBANDS = -5246.92152603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.34074797 eV energy without entropy = -839.35328901 energy(sigma->0) = -839.34492832 -------------------------------------------------------------------------------------------------------- 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 -90.2596 2 -90.2734 3 -90.1931 4 -89.9660 5 -90.0224 6 -90.2142 7 -90.2903 8 -90.1510 9 -90.2187 10 -89.5348 11 -89.9397 12 -90.3620 13 -90.2017 14 -90.1387 15 -90.4085 16 -90.2540 17 -91.1762 18 -89.9788 19 -90.3412 20 -90.1856 21 -90.4200 22 -90.1992 23 -90.1508 24 -90.7031 25 -89.9580 26 -90.5091 27 -90.1802 28 -91.1914 29 -90.8066 30 -90.7090 31 -90.9228 32 -75.4633 33 -76.2470 34 -76.1348 35 -75.9716 36 -76.4770 37 -76.0702 38 -76.1286 39 -75.6569 40 -76.0634 41 -76.1952 42 -76.0720 43 -75.6801 44 -76.1574 45 -76.2924 46 -76.1601 47 -76.7717 48 -75.4908 49 -75.9508 50 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1.08088 8.72505 3.43409 0.004903 -0.012815 -0.012364 0.83505 8.52989 10.86021 0.336189 -0.131397 -0.012485 3.47900 8.48857 5.35309 -0.011687 -0.034741 -0.048018 3.34410 8.18431 12.62510 0.039839 -0.116277 0.121631 6.06295 1.68164 9.06016 0.027076 -0.051082 -0.182009 8.44711 0.95776 7.22042 0.076321 -0.024258 -0.078352 7.92773 1.18261 14.44676 0.005561 -0.080139 -0.099966 5.78885 3.58967 3.47989 0.040696 -0.023757 0.016320 5.82152 4.13223 10.79981 -0.294360 0.839811 -0.205778 8.22723 3.38064 5.37634 0.023782 0.048123 -0.055981 8.14473 3.44006 12.55815 0.040023 0.013840 -0.072182 6.13485 6.60862 9.02305 -0.061391 -0.065326 0.136630 8.50944 5.88563 7.14719 0.061193 0.028914 0.047813 7.95467 6.39237 15.26106 0.428540 0.464040 -0.156715 5.86005 8.46696 3.45793 0.043111 -0.001775 0.027177 5.72428 9.00627 10.85230 0.304832 -0.670888 0.602018 8.32562 8.27961 5.30484 0.003279 0.011574 -0.079943 8.17251 8.33699 12.76429 0.021793 0.013939 -0.066977 9.39918 3.77243 15.25062 0.298128 -0.018578 -0.213211 5.30607 2.11044 15.24319 -0.343889 -0.469005 -0.324937 5.84366 4.83497 16.57610 -6.517328 2.681293 -4.980390 0.67119 0.16173 2.42132 -0.010842 -0.012932 0.005671 0.76780 0.29346 10.27278 -0.126827 0.019924 -0.090779 2.91128 2.35946 6.28834 0.003507 0.015389 0.020317 2.94763 1.82473 12.94245 0.012674 -0.071199 -0.020017 1.47831 2.63152 2.52086 0.007335 0.035269 -0.002752 1.49556 2.70844 9.72226 -0.027942 -0.161297 -0.095774 4.04844 4.78404 6.27610 0.023442 -0.081018 -0.022492 3.47722 4.27293 13.93988 0.010920 -0.254219 -0.226632 4.50654 3.02370 4.31286 0.034853 -0.021722 -0.003862 4.34341 3.66693 11.26079 -0.442438 -0.700847 1.236953 2.14386 4.25717 4.55451 -0.045794 0.021765 0.004209 1.90752 3.96181 12.03703 -0.042726 0.009314 -0.059676 2.57870 0.69806 8.34730 0.032281 -0.002990 -0.032352 1.47836 0.69819 14.93197 -0.068747 0.011930 0.036570 0.11021 1.42344 7.87481 -0.042256 0.024731 -0.041927 8.73935 2.23993 15.41680 -0.066730 0.097204 0.121105 0.46855 5.08377 2.57039 -0.006168 -0.010772 0.012931 0.66453 5.14960 10.10374 -0.262640 0.153211 -0.443014 2.97805 7.24526 6.28421 -0.015836 0.056442 -0.021794 3.67303 6.70349 13.17562 -0.020943 0.116737 -0.242562 1.58928 7.44464 2.49881 0.002506 -0.003804 0.007701 1.37728 7.59736 9.65529 -0.035210 0.116056 0.022985 4.08337 9.68223 6.28579 0.021286 -0.034779 0.007636 3.65259 9.19883 13.86023 0.000305 0.058199 -0.011991 4.61780 7.90053 4.34818 0.019307 0.003399 0.014588 4.25961 8.49336 11.33067 0.342689 0.161679 -0.328503 2.24916 9.12422 4.50229 -0.028569 0.026270 0.013868 1.79712 8.42907 12.17330 -0.085506 0.027967 -0.052612 2.67365 5.63953 8.39714 0.062063 0.021598 -0.080438 0.25361 6.27231 7.66067 -0.017584 0.061477 -0.085930 9.01720 5.26214 15.88763 0.010857 -0.176201 0.319891 5.41072 9.63904 2.44869 0.008622 -0.012003 0.000374 5.58200 0.79556 10.34351 0.090437 -0.039076 0.230850 7.93904 1.91280 6.00913 -0.028516 0.031920 0.024322 7.63400 1.95253 13.02561 0.030132 -0.015294 0.033049 6.31234 2.32119 2.53686 -0.014710 0.019804 -0.002568 6.39338 3.17739 9.61049 0.082440 -0.058467 0.177424 8.53974 4.34863 6.64330 -0.012696 -0.095179 -0.049259 8.96561 4.17410 13.73070 -0.052329 -0.030351 -0.052754 9.47558 3.22251 4.35528 0.058935 -0.028878 -0.014705 9.19630 3.19497 11.41241 1.084050 -0.317836 -1.742355 6.95325 3.96298 4.55802 -0.050040 0.014255 0.000637 6.85447 4.24749 12.05447 0.010054 0.013407 0.012577 7.36775 0.96360 8.43014 -0.083976 0.024977 0.065761 6.50787 0.95052 15.25015 0.021981 0.056328 0.076248 4.92637 1.82554 7.91693 0.064989 0.014413 0.071395 3.84249 1.46511 15.51921 0.058103 0.027023 0.072248 5.37401 4.77851 2.47698 -0.004888 -0.001221 -0.020899 5.70209 5.65574 10.26315 -0.175937 0.051195 -0.336448 8.02405 6.79255 5.89061 -0.033018 0.045124 -0.010219 8.11667 6.99697 13.72632 -0.032520 -0.010773 -0.052552 6.35244 7.18407 2.51896 0.011419 0.014374 0.002686 6.29235 8.10836 9.62738 -0.002514 0.111510 -0.068683 8.64195 9.21814 6.59683 0.008859 -0.033887 0.004929 8.63611 9.52924 13.90495 -0.013802 0.054162 0.038127 9.57290 8.14634 4.28435 0.067132 -0.025700 0.000397 9.10077 8.08767 11.38626 -0.797375 0.309688 1.761545 7.05564 8.87635 4.48975 -0.065008 0.043914 -0.016517 6.73182 8.83826 12.16487 0.013155 -0.002351 0.004022 7.53745 6.07474 8.42896 -0.016137 -0.010663 -0.019108 6.54134 5.60395 15.35702 -0.178206 0.317399 -1.081027 5.04257 6.65376 7.83014 -0.002220 0.020364 -0.059186 3.95062 5.88399 15.84691 0.123654 1.039828 2.276647 5.55158 3.31059 16.28865 -0.747249 -1.438452 -0.554128 5.28105 2.62530 13.68042 0.010435 0.113075 -0.028806 8.07928 7.59313 16.36778 0.006820 -0.029973 0.012486 1.17781 3.56701 15.77077 -0.078851 0.005415 0.003276 1.61470 6.29703 14.66416 -0.224337 0.111345 -0.147828 6.69055 4.77499 17.75829 -0.671915 -1.901222 5.102197 4.31766 6.20559 18.39611 -9.020120 5.061611 -9.503683 0.97890 1.10553 2.51757 0.002996 -0.016340 -0.010014 1.91994 2.91559 1.70414 0.008279 -0.015014 0.000131 0.90863 5.97807 2.57133 0.010047 0.008834 -0.007235 2.02044 7.69333 1.66475 0.001651 -0.014968 0.010427 5.74587 0.83143 2.53578 0.002831 -0.015421 -0.025177 6.68857 2.58671 1.68167 -0.000147 -0.011290 0.007389 5.74850 5.70069 2.54215 0.012907 0.017254 -0.008049 6.74205 7.43679 1.66582 0.003443 -0.018477 0.008476 5.98668 2.22467 13.12855 0.070502 -0.038928 -0.044050 0.79644 0.14397 14.50312 0.023575 -0.000862 0.001030 7.48414 8.35593 16.27640 -0.018939 -0.002347 0.033600 1.44328 2.62509 15.80542 0.031854 -0.016794 0.005603 1.15477 5.97527 15.45854 0.003312 -0.019509 0.082941 7.48691 5.03955 18.01762 5.427119 2.078725 1.922369 4.88013 5.86135 18.90061 8.144980 -4.583571 7.549003 3.40197 6.81582 17.12481 3.028599 -3.076100 -0.408166 ----------------------------------------------------------------------------------- total drift: 0.074418 0.039642 0.031145 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -839.3407479718 eV energy without entropy= -839.3532890148 energy(sigma->0) = -839.34492832 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.985 0.502 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.607 0.929 0.473 2.010 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.633 0.988 0.501 2.123 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 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 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.951 0.475 2.046 25 0.629 0.982 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 0.895 0.436 1.931 29 0.624 0.957 0.474 2.055 30 0.627 0.979 0.497 2.103 31 0.638 1.006 0.541 2.184 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 4.227 35 1.236 2.980 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 4.233 39 1.238 2.997 0.006 4.241 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.991 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.957 0.006 4.203 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 1.243 2.990 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 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.953 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.007 4.221 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 2.972 0.004 4.204 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 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.959 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 1.241 2.999 0.007 4.247 93 1.231 3.007 0.005 4.242 94 1.257 2.826 0.005 4.088 95 1.233 3.020 0.005 4.259 96 1.245 2.985 0.011 4.241 97 1.243 2.956 0.011 4.210 98 1.246 2.956 0.011 4.213 99 1.244 2.964 0.011 4.218 100 1.238 3.130 0.012 4.381 101 1.239 2.940 0.012 4.190 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 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 0.152 0.006 0.000 0.158 115 0.181 0.009 0.001 0.191 116 0.207 0.012 0.001 0.220 117 0.064 0.001 0.000 0.064 -------------------------------------------------- tot 108.17 239.49 16.20 363.86 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): 1072.275 User time (sec): 884.219 System time (sec): 188.056 Elapsed time (sec): 1072.638 Maximum memory used (kb): 944076. Average memory used (kb): N/A Minor page faults: 313648 Major page faults: 0 Voluntary context switches: 22941