vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.24 07:17:29 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Optical_PFA_12_geofrom997 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 NBANDS = 2076 ICHARG = 11 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.72 0.73 0.32 NEDOS = 3000 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 F 08Apr2002 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 2 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: Optical_PFA_12_geofrom997 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 0.938 0.367 0.234- 61 1.36 62 1.38 3 1.57 2 1.57 2 0.848 0.438 0.219- 64 1.36 63 1.39 1 1.57 9 1.60 3 0.998 0.326 0.145- 65 1.35 66 1.37 4 1.55 1 1.57 4 0.942 0.256 0.075- 193 1.10 67 1.38 181 1.40 3 1.55 5 0.072 0.233 0.950- 70 1.34 68 1.35 69 1.36 181 1.38 6 0.037 0.601 0.129- 71 1.36 72 1.36 8 1.53 7 1.57 7 0.109 0.692 0.136- 74 1.35 73 1.37 6 1.57 14 1.58 8 0.927 0.615 0.150- 76 1.37 75 1.37 6 1.53 9 1.60 9 0.845 0.530 0.145- 182 1.27 77 1.47 2 1.60 8 1.60 10 0.857 0.864 0.134- 78 1.31 79 1.31 80 1.33 175 1.35 11 0.284 0.837 0.322- 82 1.35 81 1.36 13 1.54 12 1.59 12 0.398 0.856 0.302- 84 1.34 83 1.36 19 1.56 11 1.59 13 0.241 0.780 0.234- 85 1.36 86 1.37 11 1.54 14 1.56 14 0.133 0.738 0.240- 87 1.36 183 1.38 13 1.56 7 1.58 15 0.076 0.664 0.396- 88 1.35 90 1.35 89 1.35 183 1.37 16 0.643 0.899 0.296- 91 1.30 92 1.31 18 1.53 17 0.651 0.100 0.184- 94 1.31 98 1.32 18 0.560 0.954 0.348- 96 1.35 95 1.37 16 1.53 19 1.56 19 0.449 0.958 0.319- 97 1.33 93 1.35 18 1.56 12 1.56 20 0.287 0.146 0.245- 184 1.22 100 1.32 99 1.33 21 0.483 0.594 0.942- 101 1.37 23 1.38 53 1.54 22 0.356 0.725 0.944- 104 1.31 51 1.38 53 1.52 23 0.569 0.637 0.975- 157 1.35 21 1.38 58 1.53 24 0.567 0.829 0.977- 107 1.34 56 1.44 58 1.50 25 0.785 0.066 0.954- 185 1.16 110 1.32 108 1.33 26 0.493 0.734 0.615- 112 1.34 111 1.34 28 1.60 27 1.62 27 0.603 0.778 0.631- 114 1.35 179 1.36 59 1.55 26 1.62 28 0.437 0.775 0.711- 102 1.38 163 1.43 29 1.53 26 1.60 29 0.349 0.801 0.777- 115 1.35 51 1.44 28 1.53 30 0.133 0.845 0.731- 188 1.33 39 1.46 38 1.47 31 0.275 0.014 0.594- 122 1.35 121 1.37 33 1.62 32 1.68 32 0.230 0.900 0.574- 123 1.35 124 1.36 39 1.59 31 1.68 33 0.323 0.086 0.677- 126 1.33 125 1.40 34 1.53 31 1.62 34 0.429 0.063 0.707- 127 1.31 187 1.31 33 1.53 35 0.541 0.112 0.578- 128 1.32 130 1.32 129 1.33 187 1.43 36 0.033 0.954 0.850- 131 1.34 132 1.36 186 1.37 38 1.57 37 0.922 0.688 0.633- 134 1.34 133 1.35 120 1.35 44 1.54 38 0.078 0.938 0.745- 135 1.38 136 1.38 30 1.47 36 1.57 39 0.173 0.818 0.635- 119 1.35 116 1.38 30 1.46 32 1.59 40 0.127 0.707 0.844- 138 1.33 139 1.33 140 1.35 188 1.38 41 0.738 0.521 0.778- 142 1.35 141 1.35 42 1.58 43 1.59 42 0.733 0.414 0.822- 144 1.34 143 1.37 49 1.52 41 1.58 43 0.806 0.544 0.685- 146 1.35 145 1.36 44 1.54 41 1.59 44 0.879 0.625 0.717- 147 1.37 189 1.39 43 1.54 37 1.54 45 0.990 0.492 0.790- 148 1.33 149 1.34 150 1.34 189 1.38 46 0.506 0.313 0.992- 152 1.33 151 1.37 47 1.53 48 1.56 47 0.473 0.378 0.078- 154 1.29 153 1.29 46 1.53 48 0.608 0.337 0.945- 155 1.35 156 1.38 49 1.54 46 1.56 49 0.626 0.390 0.847- 190 1.28 42 1.52 48 1.54 50 0.589 0.363 0.673- 160 1.30 159 1.32 158 1.34 190 1.51 51 0.360 0.805 0.882- 22 1.38 29 1.44 52 1.52 52 0.378 0.911 0.916- 194 1.10 117 1.38 51 1.52 57 1.54 53 0.374 0.618 0.918- 165 1.40 22 1.52 21 1.54 54 1.63 54 0.311 0.526 0.962- 103 1.33 191 1.38 167 1.38 53 1.63 55 0.278 0.402 0.829- 169 1.33 170 1.34 168 1.34 191 1.41 56 0.501 0.857 0.055- 161 1.37 171 1.42 24 1.44 57 1.60 57 0.419 0.934 0.020- 173 1.34 174 1.38 52 1.54 56 1.60 58 0.621 0.734 0.997- 106 1.36 176 1.39 24 1.50 23 1.53 59 0.644 0.800 0.735- 177 1.34 113 1.34 192 1.38 27 1.55 60 0.752 0.943 0.720- 109 1.32 180 1.35 178 1.36 192 1.38 61 0.002 0.409 0.299- 1 1.36 62 0.900 0.285 0.281- 1 1.38 63 0.773 0.378 0.185- 2 1.39 64 0.822 0.470 0.310- 2 1.36 65 0.031 0.401 0.087- 3 1.35 66 0.078 0.280 0.185- 3 1.37 67 0.945 0.163 0.116- 4 1.38 68 0.143 0.292 0.987- 5 1.35 69 0.072 0.241 0.850- 5 1.36 70 0.095 0.140 0.975- 5 1.34 71 0.045 0.573 0.033- 6 1.36 72 0.078 0.532 0.188- 6 1.36 73 0.195 0.649 0.105- 7 1.37 74 0.083 0.763 0.071- 7 1.35 75 0.921 0.659 0.241- 8 1.37 76 0.900 0.679 0.078- 8 1.37 77 0.866 0.484 0.049- 9 1.47 78 0.817 0.803 0.197- 10 1.31 79 0.834 0.838 0.044- 10 1.31 80 0.954 0.876 0.143- 10 1.33 81 0.272 0.775 0.399- 11 1.36 82 0.237 0.924 0.334- 11 1.35 83 0.453 0.784 0.344- 12 1.36 84 0.406 0.851 0.204- 12 1.34 85 0.236 0.842 0.156- 13 1.36 86 0.307 0.705 0.221- 13 1.37 87 0.075 0.817 0.258- 14 1.36 88 0.038 0.753 0.419- 15 1.35 89 0.143 0.636 0.465- 15 1.35 90 0.002 0.598 0.396- 15 1.35 91 0.643 0.804 0.290- 16 1.30 92 0.729 0.935 0.321- 16 1.31 93 0.443 0.014 0.237- 19 1.35 94 0.644 0.101 0.087- 17 1.31 95 0.560 0.912 0.440- 18 1.37 96 0.589 0.048 0.354- 18 1.35 97 0.402 0.008 0.390- 19 1.33 98 0.605 0.181 0.214- 17 1.32 99 0.353 0.178 0.181- 20 1.33 100 0.222 0.090 0.198- 20 1.32 101 0.495 0.494 0.937- 21 1.37 102 0.491 0.721 0.777- 28 1.38 103 0.214 0.536 0.971- 54 1.33 104 0.332 0.743 0.036- 22 1.31 105 0.551 0.588 0.287- 172 1.52 106 0.708 0.737 0.948- 58 1.36 107 0.622 0.905 0.948- 24 1.34 108 0.724 0.111 0.891- 25 1.33 109 0.829 0.959 0.777- 60 1.32 110 0.869 0.117 0.952- 25 1.32 111 0.464 0.770 0.528- 26 1.34 112 0.496 0.636 0.610- 26 1.34 113 0.589 0.862 0.789- 59 1.34 114 0.665 0.716 0.583- 27 1.35 115 0.305 0.884 0.744- 29 1.35 116 0.234 0.738 0.646- 39 1.38 117 0.298 0.972 0.901- 52 1.38 118 0.199 0.489 0.589- 137 1.43 119 0.101 0.787 0.573- 39 1.35 120 0.973 0.758 0.682- 37 1.35 121 0.361 0.004 0.543- 31 1.37 122 0.212 0.073 0.545- 31 1.35 123 0.170 0.917 0.497- 32 1.35 124 0.311 0.850 0.544- 32 1.36 125 0.332 0.172 0.621- 33 1.40 126 0.274 0.110 0.758- 33 1.33 127 0.450 0.084 0.799- 34 1.31 128 0.501 0.098 0.491- 35 1.32 129 0.638 0.099 0.573- 35 1.33 130 0.515 0.202 0.605- 35 1.32 131 0.989 0.043 0.848- 36 1.34 132 0.964 0.886 0.873- 36 1.36 133 0.855 0.735 0.577- 37 1.35 134 0.981 0.634 0.575- 37 1.34 135 0.004 0.944 0.676- 38 1.38 136 0.136 0.019 0.725- 38 1.38 137 0.117 0.453 0.534- 118 1.43 138 0.034 0.714 0.871- 40 1.33 139 0.181 0.691 0.924- 40 1.33 140 0.140 0.633 0.778- 40 1.35 141 0.646 0.551 0.753- 41 1.35 142 0.765 0.575 0.857- 41 1.35 143 0.770 0.343 0.761- 42 1.37 144 0.787 0.412 0.905- 42 1.34 145 0.858 0.466 0.651- 43 1.36 146 0.751 0.573 0.607- 43 1.35 147 0.837 0.699 0.772- 44 1.37 148 0.041 0.498 0.873- 45 1.33 149 0.047 0.471 0.712- 45 1.34 150 0.928 0.416 0.802- 45 1.34 151 0.517 0.224 0.039- 46 1.37 152 0.442 0.302 0.920- 46 1.33 153 0.396 0.351 0.127- 47 1.29 154 0.531 0.438 0.124- 47 1.29 155 0.668 0.367 0.019- 48 1.35 156 0.640 0.246 0.914- 48 1.38 157 0.637 0.567 0.995- 23 1.35 158 0.634 0.277 0.686- 50 1.34 159 0.649 0.425 0.629- 50 1.32 160 0.506 0.360 0.625- 50 1.30 161 0.477 0.768 0.096- 56 1.37 162 0.074 0.960 0.014- 186 1.46 163 0.462 0.874 0.688- 28 1.43 164 0.325 0.156 0.969- 165 0.347 0.614 0.819- 53 1.40 166 0.481 0.509 0.748- 167 0.347 0.514 0.057- 54 1.38 168 0.313 0.432 0.742- 55 1.34 169 0.183 0.423 0.833- 55 1.33 170 0.287 0.304 0.834- 55 1.34 171 0.563 0.909 0.123- 56 1.42 172 0.472 0.605 0.209- 105 1.52 173 0.344 0.961 0.079- 57 1.34 174 0.476 0.017 0.007- 57 1.38 175 0.818 0.952 0.157- 10 1.35 176 0.649 0.730 0.096- 58 1.39 177 0.660 0.716 0.784- 59 1.34 178 0.679 0.007 0.746- 60 1.36 179 0.614 0.867 0.586- 27 1.36 180 0.774 0.962 0.624- 60 1.35 181 0.978 0.259 0.978- 5 1.38 4 1.40 182 0.761 0.571 0.151- 9 1.27 183 0.125 0.662 0.308- 15 1.37 14 1.38 184 0.287 0.165 0.333- 20 1.22 185 0.770 0.995 0.998- 25 1.16 186 0.111 0.949 0.914- 36 1.37 162 1.46 187 0.506 0.045 0.651- 34 1.31 35 1.43 188 0.164 0.795 0.810- 30 1.33 40 1.38 189 0.949 0.585 0.780- 45 1.38 44 1.39 190 0.560 0.387 0.779- 49 1.28 50 1.51 191 0.331 0.441 0.910- 54 1.38 55 1.41 192 0.736 0.843 0.727- 59 1.38 60 1.38 193 0.865 0.279 0.067- 4 1.10 194 0.438 0.938 0.870- 52 1.10 LATTYP: Found a simple cubic cell. ALAT = 13.5759772400 Lattice vectors: A1 = ( 13.5759772400, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 13.5759772400, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 13.5759772400) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic 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 : 2502.1498 direct lattice vectors reciprocal lattice vectors 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 length of vectors 13.575977240 13.575977240 13.575977240 0.073659522 0.073659522 0.073659522 position of ions in fractional coordinates (direct lattice) 0.937803280 0.366706640 0.234434560 0.848022410 0.438359840 0.218515430 0.998006530 0.326427960 0.144542490 0.942268860 0.255907240 0.074736690 0.071928460 0.232826590 0.949668650 0.036982460 0.601165900 0.128592030 0.108695530 0.691636370 0.136257300 0.927460070 0.615048730 0.150099840 0.845150590 0.530466620 0.145013140 0.857160730 0.863950570 0.133847790 0.284142000 0.836864330 0.321947800 0.397861110 0.856271890 0.302410800 0.240533200 0.779678080 0.234175070 0.133229430 0.737988800 0.239949670 0.076445950 0.664241040 0.396050010 0.643262300 0.899271590 0.295616690 0.651336670 0.099910060 0.183608160 0.559620980 0.953727320 0.348363660 0.448804570 0.957871610 0.319261820 0.287151060 0.145809910 0.244957330 0.482910530 0.594461380 0.941510470 0.355721140 0.724865650 0.944420050 0.569394250 0.636738750 0.974739530 0.566831530 0.828608290 0.977004310 0.785489870 0.066353660 0.953898540 0.492845900 0.734362380 0.615253120 0.603182420 0.778180270 0.630502830 0.436506320 0.774676990 0.710514080 0.349434600 0.800841180 0.776655610 0.133208280 0.845255340 0.731476620 0.274951530 0.013877860 0.594456570 0.230126750 0.900005190 0.574282650 0.322889230 0.086015380 0.676881830 0.428790200 0.062959890 0.707246480 0.540592090 0.111872220 0.578231220 0.033109430 0.954325020 0.850168310 0.922492680 0.687799260 0.633243200 0.078268790 0.937634680 0.745001800 0.172781640 0.817555440 0.635060890 0.127205810 0.706725230 0.843553970 0.738010960 0.521266590 0.777640130 0.732588080 0.414102630 0.821836130 0.805728910 0.544339290 0.685010970 0.878840240 0.624835330 0.717393170 0.990058490 0.492166170 0.789521680 0.506281600 0.312863150 0.992423010 0.473201340 0.377562730 0.078332050 0.608341270 0.337048420 0.945083220 0.625768810 0.390267200 0.846618790 0.588516810 0.363400580 0.673412720 0.359786320 0.805332500 0.882261170 0.377781630 0.910776710 0.916492600 0.374487800 0.617855190 0.918139480 0.311121120 0.525985900 0.962164810 0.277884030 0.401570310 0.829425930 0.501113750 0.857203110 0.055398330 0.418945970 0.934130880 0.019970840 0.621020430 0.734460150 0.997436200 0.644279520 0.800455310 0.735070300 0.751905280 0.943122200 0.720066880 0.001824700 0.409006720 0.298741670 0.899753690 0.284737400 0.281089790 0.773289110 0.377609710 0.184820620 0.822087790 0.470088080 0.310299460 0.030556420 0.400676870 0.086562910 0.078295090 0.280412580 0.185245330 0.945483590 0.162969770 0.116052150 0.143048010 0.291919470 0.986699800 0.072432260 0.241083550 0.850172250 0.094531240 0.140496850 0.975476070 0.045145190 0.573477830 0.032837290 0.077689170 0.531733690 0.187989830 0.194647180 0.649181860 0.105070440 0.082652420 0.762520990 0.071046710 0.921316470 0.659214110 0.240558000 0.899570330 0.678937760 0.077508550 0.865633200 0.483527180 0.049450310 0.816913440 0.802661230 0.196631270 0.833811360 0.837912690 0.043543710 0.954117900 0.876276780 0.143260850 0.271592350 0.774843950 0.399352920 0.237048300 0.923992660 0.333898450 0.453134180 0.784440800 0.344461260 0.406135500 0.851038600 0.204344600 0.235671950 0.841695410 0.155573030 0.306802760 0.705060930 0.221315610 0.074569890 0.817332970 0.257888890 0.037749930 0.752841010 0.418555220 0.142770920 0.636245340 0.464865380 0.002285550 0.597917610 0.396111510 0.642602050 0.803693680 0.289801600 0.728647400 0.935292260 0.321478940 0.443436330 0.013995630 0.237133360 0.643893670 0.101238530 0.087404160 0.559876940 0.911941170 0.440284190 0.589452330 0.048436720 0.354478570 0.402419210 0.007655220 0.390074000 0.605458130 0.180629480 0.213648850 0.353160830 0.178215320 0.180567260 0.222177890 0.090076940 0.198499410 0.495497800 0.494435870 0.937415910 0.491332200 0.720830210 0.777478250 0.214284950 0.536052830 0.971042300 0.331727230 0.742506410 0.036436180 0.550822570 0.588198950 0.286671750 0.708137540 0.737000010 0.948015330 0.621676840 0.905337590 0.947864960 0.724452040 0.111076290 0.891267510 0.829114800 0.959387790 0.777043710 0.868704620 0.116715310 0.951659640 0.464139350 0.770009080 0.527584400 0.495853430 0.635826340 0.609842060 0.588601280 0.862187990 0.788869560 0.665242000 0.716268390 0.583153570 0.305312790 0.883739760 0.743764240 0.234440280 0.737797200 0.646476750 0.297853440 0.971866930 0.900600730 0.199104650 0.489395260 0.588791450 0.101281640 0.786641810 0.572725480 0.972987410 0.758249380 0.682147320 0.360897660 0.004074730 0.542912740 0.212338630 0.073191760 0.544794260 0.169994250 0.917472330 0.496822440 0.310982020 0.850199680 0.543553770 0.332012820 0.172075610 0.620638330 0.273862770 0.109720190 0.758138050 0.449984380 0.083706790 0.799298990 0.501148250 0.098227750 0.490645760 0.637536320 0.099016410 0.572714720 0.514954980 0.201965990 0.605394020 0.988632790 0.042728320 0.848218130 0.963669590 0.885958590 0.872756000 0.855465230 0.734799600 0.577122500 0.981125820 0.634333980 0.574957500 0.004037330 0.943595900 0.676210610 0.135532900 0.019183150 0.724940400 0.117239930 0.452967800 0.534097110 0.033612170 0.714005860 0.870918400 0.181136320 0.691015170 0.923917140 0.139843510 0.633285820 0.778211970 0.646180220 0.551308820 0.752767980 0.764994540 0.574608840 0.857477670 0.769929600 0.342767140 0.761276720 0.786678580 0.411834400 0.904635080 0.858450710 0.466029090 0.650574410 0.751470640 0.573262010 0.606732080 0.836823750 0.698632790 0.772485600 0.040993100 0.498284080 0.873160770 0.047009450 0.471361670 0.711722100 0.928238900 0.416121480 0.802379350 0.516645020 0.224057840 0.039386470 0.441861360 0.301519090 0.919794320 0.396154070 0.350934730 0.127333010 0.530948710 0.437549350 0.124155830 0.668009410 0.367221190 0.018722500 0.640422130 0.245903050 0.914076780 0.636859330 0.566984880 0.995050470 0.634480270 0.277144500 0.686145050 0.649213750 0.425251070 0.628779500 0.505895680 0.359679010 0.624724160 0.477240600 0.768292450 0.096389670 0.073796100 0.959535820 0.014355240 0.462331210 0.874173840 0.688290800 0.324548530 0.156258880 0.968935550 0.346928350 0.613570500 0.818971590 0.480949900 0.508539190 0.748106660 0.346931960 0.514489180 0.056884410 0.312645600 0.431671660 0.742340040 0.182759950 0.423353650 0.833016870 0.287142710 0.303643030 0.833767780 0.563031650 0.908583050 0.122792920 0.471730270 0.604515950 0.209084740 0.344284080 0.961119380 0.078769230 0.475656470 0.017256160 0.007050450 0.817767090 0.952459700 0.156631560 0.649382020 0.729705850 0.095526440 0.659843540 0.716378690 0.783734790 0.679427950 0.007168860 0.745931300 0.614268750 0.867045660 0.586042050 0.773743140 0.961620050 0.624458150 0.977955240 0.259453220 0.977712820 0.760945550 0.570599830 0.151036170 0.124729530 0.662409240 0.307715960 0.287185970 0.164914270 0.332590720 0.769787960 0.995328050 0.998139280 0.111409520 0.949366740 0.914115020 0.505645110 0.044523030 0.651470750 0.163546900 0.795456890 0.809973560 0.948556970 0.584699750 0.780394960 0.560049340 0.387080440 0.778601290 0.330577750 0.441010080 0.909594130 0.736346850 0.842687200 0.727290720 0.865087370 0.279116390 0.066686140 0.437878580 0.938139350 0.870033430 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.036829761 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.036829761 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.036829761 0.000000000 0.000000000 0.500000000 Length of vectors 0.036829761 0.036829761 0.036829761 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 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 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.036830 0.000000 0.000000 1.000000 0.000000 0.036830 0.000000 1.000000 0.000000 0.000000 0.036830 1.000000 0.036830 0.036830 0.000000 1.000000 0.000000 0.036830 0.036830 1.000000 0.036830 0.000000 0.036830 1.000000 0.036830 0.036830 0.036830 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 2076 number of dos NEDOS = 3000 number of ions NIONS = 194 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 343000 max r-space proj IRMAX = 1560 max aug-charges IRDMAX= 1978 dimension x,y,z NGX = 70 NGY = 70 NGZ = 70 dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140 support grid NGXF= 140 NGYF= 140 NGZF= 140 ions per type = 60 120 12 2 NGX,Y,Z is equivalent to a cutoff of 8.57, 8.57, 8.57 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.14, 17.14, 17.14 a.u. SYSTEM = Optical_PFA_12_geofrom997 POSCAR = Optical_PFA_12_geofrom997 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 = 11 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. 22.14 22.14 22.14*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; 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 -0.00050 Ionic relaxation EDIFFG = 0.1E-03 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 = 0 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= -0.421E-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 = 12.01 19.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.72 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 1154.0000 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 = 0; SIGMA = 0.05 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 = 0.12E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.90 87.04 Fermi-wavevector in a.u.,A,eV,Ry = 1.264850 2.390220 21.767217 1.599845 Thomas-Fermi vector in A = 2.398134 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 remain constant 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 no mixing using additional bands 1499 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 WARNING: stress and forces are not correct (second derivative of E(xc) not defined) use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2502.15 direct lattice vectors reciprocal lattice vectors 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 0.000000000 0.000000000 0.000000000 13.575977240 0.000000000 0.000000000 0.073659522 length of vectors 13.575977240 13.575977240 13.575977240 0.073659522 0.073659522 0.073659522 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.03682976 0.00000000 0.00000000 0.125 0.00000000 0.03682976 0.00000000 0.125 0.00000000 0.00000000 0.03682976 0.125 0.03682976 0.03682976 0.00000000 0.125 0.00000000 0.03682976 0.03682976 0.125 0.03682976 0.00000000 0.03682976 0.125 0.03682976 0.03682976 0.03682976 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.93780328 0.36670664 0.23443456 0.84802241 0.43835984 0.21851543 0.99800653 0.32642796 0.14454249 0.94226886 0.25590724 0.07473669 0.07192846 0.23282659 0.94966865 0.03698246 0.60116590 0.12859203 0.10869553 0.69163637 0.13625730 0.92746007 0.61504873 0.15009984 0.84515059 0.53046662 0.14501314 0.85716073 0.86395057 0.13384779 0.28414200 0.83686433 0.32194780 0.39786111 0.85627189 0.30241080 0.24053320 0.77967808 0.23417507 0.13322943 0.73798880 0.23994967 0.07644595 0.66424104 0.39605001 0.64326230 0.89927159 0.29561669 0.65133667 0.09991006 0.18360816 0.55962098 0.95372732 0.34836366 0.44880457 0.95787161 0.31926182 0.28715106 0.14580991 0.24495733 0.48291053 0.59446138 0.94151047 0.35572114 0.72486565 0.94442005 0.56939425 0.63673875 0.97473953 0.56683153 0.82860829 0.97700431 0.78548987 0.06635366 0.95389854 0.49284590 0.73436238 0.61525312 0.60318242 0.77818027 0.63050283 0.43650632 0.77467699 0.71051408 0.34943460 0.80084118 0.77665561 0.13320828 0.84525534 0.73147662 0.27495153 0.01387786 0.59445657 0.23012675 0.90000519 0.57428265 0.32288923 0.08601538 0.67688183 0.42879020 0.06295989 0.70724648 0.54059209 0.11187222 0.57823122 0.03310943 0.95432502 0.85016831 0.92249268 0.68779926 0.63324320 0.07826879 0.93763468 0.74500180 0.17278164 0.81755544 0.63506089 0.12720581 0.70672523 0.84355397 0.73801096 0.52126659 0.77764013 0.73258808 0.41410263 0.82183613 0.80572891 0.54433929 0.68501097 0.87884024 0.62483533 0.71739317 0.99005849 0.49216617 0.78952168 0.50628160 0.31286315 0.99242301 0.47320134 0.37756273 0.07833205 0.60834127 0.33704842 0.94508322 0.62576881 0.39026720 0.84661879 0.58851681 0.36340058 0.67341272 0.35978632 0.80533250 0.88226117 0.37778163 0.91077671 0.91649260 0.37448780 0.61785519 0.91813948 0.31112112 0.52598590 0.96216481 0.27788403 0.40157031 0.82942593 0.50111375 0.85720311 0.05539833 0.41894597 0.93413088 0.01997084 0.62102043 0.73446015 0.99743620 0.64427952 0.80045531 0.73507030 0.75190528 0.94312220 0.72006688 0.00182470 0.40900672 0.29874167 0.89975369 0.28473740 0.28108979 0.77328911 0.37760971 0.18482062 0.82208779 0.47008808 0.31029946 0.03055642 0.40067687 0.08656291 0.07829509 0.28041258 0.18524533 0.94548359 0.16296977 0.11605215 0.14304801 0.29191947 0.98669980 0.07243226 0.24108355 0.85017225 0.09453124 0.14049685 0.97547607 0.04514519 0.57347783 0.03283729 0.07768917 0.53173369 0.18798983 0.19464718 0.64918186 0.10507044 0.08265242 0.76252099 0.07104671 0.92131647 0.65921411 0.24055800 0.89957033 0.67893776 0.07750855 0.86563320 0.48352718 0.04945031 0.81691344 0.80266123 0.19663127 0.83381136 0.83791269 0.04354371 0.95411790 0.87627678 0.14326085 0.27159235 0.77484395 0.39935292 0.23704830 0.92399266 0.33389845 0.45313418 0.78444080 0.34446126 0.40613550 0.85103860 0.20434460 0.23567195 0.84169541 0.15557303 0.30680276 0.70506093 0.22131561 0.07456989 0.81733297 0.25788889 0.03774993 0.75284101 0.41855522 0.14277092 0.63624534 0.46486538 0.00228555 0.59791761 0.39611151 0.64260205 0.80369368 0.28980160 0.72864740 0.93529226 0.32147894 0.44343633 0.01399563 0.23713336 0.64389367 0.10123853 0.08740416 0.55987694 0.91194117 0.44028419 0.58945233 0.04843672 0.35447857 0.40241921 0.00765522 0.39007400 0.60545813 0.18062948 0.21364885 0.35316083 0.17821532 0.18056726 0.22217789 0.09007694 0.19849941 0.49549780 0.49443587 0.93741591 0.49133220 0.72083021 0.77747825 0.21428495 0.53605283 0.97104230 0.33172723 0.74250641 0.03643618 0.55082257 0.58819895 0.28667175 0.70813754 0.73700001 0.94801533 0.62167684 0.90533759 0.94786496 0.72445204 0.11107629 0.89126751 0.82911480 0.95938779 0.77704371 0.86870462 0.11671531 0.95165964 0.46413935 0.77000908 0.52758440 0.49585343 0.63582634 0.60984206 0.58860128 0.86218799 0.78886956 0.66524200 0.71626839 0.58315357 0.30531279 0.88373976 0.74376424 0.23444028 0.73779720 0.64647675 0.29785344 0.97186693 0.90060073 0.19910465 0.48939526 0.58879145 0.10128164 0.78664181 0.57272548 0.97298741 0.75824938 0.68214732 0.36089766 0.00407473 0.54291274 0.21233863 0.07319176 0.54479426 0.16999425 0.91747233 0.49682244 0.31098202 0.85019968 0.54355377 0.33201282 0.17207561 0.62063833 0.27386277 0.10972019 0.75813805 0.44998438 0.08370679 0.79929899 0.50114825 0.09822775 0.49064576 0.63753632 0.09901641 0.57271472 0.51495498 0.20196599 0.60539402 0.98863279 0.04272832 0.84821813 0.96366959 0.88595859 0.87275600 0.85546523 0.73479960 0.57712250 0.98112582 0.63433398 0.57495750 0.00403733 0.94359590 0.67621061 0.13553290 0.01918315 0.72494040 0.11723993 0.45296780 0.53409711 0.03361217 0.71400586 0.87091840 0.18113632 0.69101517 0.92391714 0.13984351 0.63328582 0.77821197 0.64618022 0.55130882 0.75276798 0.76499454 0.57460884 0.85747767 0.76992960 0.34276714 0.76127672 0.78667858 0.41183440 0.90463508 0.85845071 0.46602909 0.65057441 0.75147064 0.57326201 0.60673208 0.83682375 0.69863279 0.77248560 0.04099310 0.49828408 0.87316077 0.04700945 0.47136167 0.71172210 0.92823890 0.41612148 0.80237935 0.51664502 0.22405784 0.03938647 0.44186136 0.30151909 0.91979432 0.39615407 0.35093473 0.12733301 0.53094871 0.43754935 0.12415583 0.66800941 0.36722119 0.01872250 0.64042213 0.24590305 0.91407678 0.63685933 0.56698488 0.99505047 0.63448027 0.27714450 0.68614505 0.64921375 0.42525107 0.62877950 0.50589568 0.35967901 0.62472416 0.47724060 0.76829245 0.09638967 0.07379610 0.95953582 0.01435524 0.46233121 0.87417384 0.68829080 0.32454853 0.15625888 0.96893555 0.34692835 0.61357050 0.81897159 0.48094990 0.50853919 0.74810666 0.34693196 0.51448918 0.05688441 0.31264560 0.43167166 0.74234004 0.18275995 0.42335365 0.83301687 0.28714271 0.30364303 0.83376778 0.56303165 0.90858305 0.12279292 0.47173027 0.60451595 0.20908474 0.34428408 0.96111938 0.07876923 0.47565647 0.01725616 0.00705045 0.81776709 0.95245970 0.15663156 0.64938202 0.72970585 0.09552644 0.65984354 0.71637869 0.78373479 0.67942795 0.00716886 0.74593130 0.61426875 0.86704566 0.58604205 0.77374314 0.96162005 0.62445815 0.97795524 0.25945322 0.97771282 0.76094555 0.57059983 0.15103617 0.12472953 0.66240924 0.30771596 0.28718597 0.16491427 0.33259072 0.76978796 0.99532805 0.99813928 0.11140952 0.94936674 0.91411502 0.50564511 0.04452303 0.65147075 0.16354690 0.79545689 0.80997356 0.94855697 0.58469975 0.78039496 0.56004934 0.38708044 0.77860129 0.33057775 0.44101008 0.90959413 0.73634685 0.84268720 0.72729072 0.86508737 0.27911639 0.06668614 0.43787858 0.93813935 0.87003343 position of ions in cartesian coordinates (Angst): 12.73159598 4.97840100 3.18267825 11.51273294 5.95116321 2.96656050 13.54891394 4.43157856 1.96230555 12.79222060 3.47419087 1.01462360 0.97649914 3.16084849 12.89267998 0.50207304 8.16141458 1.74576247 1.47564804 9.38963962 1.84982600 12.59117680 8.34988756 2.03775201 11.47374517 7.20160276 1.96869509 11.63679456 11.72897327 1.81711455 3.85750532 11.36125110 4.37075601 5.40135337 11.62472769 4.10552214 3.26547325 10.58489187 3.17915542 1.80871971 10.01891915 3.25755126 1.03782848 9.01772124 5.37676592 8.73291434 12.20849064 4.01328546 8.84253181 1.35637670 2.49266020 7.59740169 12.94778039 4.72937712 6.09296063 13.00404318 4.33429120 3.89835626 1.97951202 3.32553514 6.55598236 8.07039416 12.78192471 4.82926210 9.84075957 12.82142510 7.73008338 8.64435078 13.23304167 7.69529195 11.24916729 13.26378828 10.66379260 0.90081578 12.95010487 6.69086472 9.96968696 8.35266235 8.18879081 10.56455763 8.55969207 5.92599987 10.51699718 9.64592298 4.74391618 10.87220163 10.54385888 1.80843258 11.47516726 9.93050994 3.73273571 0.18840551 8.07032886 3.12419552 12.21844998 7.79644819 4.38353684 1.16774284 9.18933232 5.82124600 0.85474203 9.60156212 7.33906591 1.51877471 7.85005388 0.44949287 12.95589475 11.54186563 12.52373963 9.33754710 8.59689527 1.06257531 12.72930708 10.11412748 2.34567961 11.09911405 8.62157219 1.72694318 9.59448564 11.45206950 10.01922000 7.07670336 10.55722471 9.94559910 5.62184788 11.15722860 10.93855734 7.38993781 9.29969334 11.93111510 8.48275022 9.73931335 13.44101153 6.68163672 10.71852836 6.87326748 4.24742300 13.47311220 6.42417062 5.12578303 1.06343413 8.25882724 4.57576168 12.83042828 8.49542312 5.29825862 11.49367742 7.98969082 4.93351800 9.14223576 4.88445089 10.93317569 11.97755756 5.12875481 12.36468389 12.44228268 5.08403785 8.38798800 12.46464068 4.22377324 7.14077261 13.06232756 3.77254727 5.45170939 11.26026755 6.80310886 11.63736991 0.75208647 5.68760095 12.68173957 0.27112367 8.43095922 9.97101428 13.54117115 8.74672410 10.86696307 9.97929766 10.20784897 12.80380552 9.77561157 0.02477209 5.55266592 4.05571011 12.21503562 3.86558846 3.81606859 10.49815536 5.12642083 2.50912053 11.16064513 6.38190507 4.21261841 0.41483326 5.43958007 1.17517610 1.06293236 3.80687480 2.51488638 12.83586370 2.21247389 1.57552135 1.94201653 3.96309208 13.39541403 0.98333871 3.27294479 11.54191912 1.28335396 1.90738204 13.24304092 0.61289007 7.78552197 0.44579830 1.05470640 7.21880447 2.55214565 2.64252569 8.81327816 1.42643390 1.12208737 10.35196761 0.96452852 12.50777143 8.94947575 3.26580993 12.21254633 9.21724358 1.05225431 11.75181662 6.56435399 0.67133628 11.09039827 10.89691059 2.66946165 11.31980405 11.37548361 0.59114842 12.95308289 11.89631362 1.94490604 3.68713156 10.51926383 5.42160615 3.21816233 12.54410332 4.53299776 6.15173931 10.64955045 4.67639823 5.51368630 11.55368066 2.77417764 3.19947703 11.42683773 2.11205591 4.16514729 9.57189114 3.00457568 1.01235913 11.09609380 3.50109370 0.51249219 10.22055242 5.68229614 1.93825476 8.63765225 6.31100182 0.03102857 8.11731586 5.37760084 8.72395081 10.91092711 3.93433993 9.89210052 12.69750643 4.36439077 6.02008152 0.19000435 3.21931710 8.74148581 1.37441198 1.18659689 7.60087659 12.38049257 5.97728814 8.00239142 0.65757581 4.81239300 5.46323404 0.10392709 5.29563575 8.21968579 2.45222171 2.90049192 4.79450339 2.41944713 2.45137701 3.01628198 1.22288249 2.69482347 6.72686686 6.71245012 12.72633706 6.67031476 9.78597452 10.55502703 2.90912760 7.27744102 13.18284816 4.50352132 10.08025012 0.49465675 7.47795467 7.98537556 3.89184915 9.61365913 10.00549536 12.87023454 8.43987063 12.29084252 12.86819312 9.83514441 1.50796918 12.09982743 11.25604365 13.02462680 10.54912772 11.79351415 1.58452439 12.91970961 6.30114525 10.45362574 7.16247381 6.73169488 8.63196392 8.27920193 7.99083758 11.70504453 10.70967519 9.03131025 9.72404336 7.91687959 4.14491949 11.99763087 10.09732639 3.18275591 10.01631799 8.77655364 4.04365152 13.19404332 12.22653501 2.70304020 6.64401891 7.99341932 1.37499724 10.67943131 7.77530808 13.20925493 10.29397633 9.26081649 4.89953842 0.05531844 7.37057100 2.88270441 0.99364967 7.39611447 2.30783807 12.45558347 6.74485014 4.22188483 11.54229151 7.37927361 4.50739849 2.33609456 8.42577184 3.71795473 1.48955880 10.29246491 6.10897770 1.13640148 10.85126490 6.80357724 1.33353770 6.66099567 8.65517857 1.34424453 7.77516200 6.99101709 2.74188568 8.21881544 13.42165626 0.58007870 11.51539003 13.08275642 12.02775365 11.84851559 11.61377649 9.97562265 7.83500192 13.31974180 8.61170368 7.80560993 0.05481070 12.81023646 9.18021985 1.83999157 0.26043001 9.84177437 1.59164662 6.14948054 7.25089021 0.45631805 9.69332730 11.82356838 2.45910256 9.38120622 12.54307806 1.89851231 8.59747388 10.56498799 8.77252796 7.48455599 10.21956096 10.38554846 7.80087653 11.64109733 10.45254673 4.65339889 10.33507542 10.67993050 5.59105444 12.28130526 11.65430730 6.32680032 8.83218338 10.20194831 7.78259200 8.23698091 11.36070018 9.48462286 10.48724692 0.55652139 6.76469333 11.85401074 0.63819922 6.39919530 9.66232303 12.60175018 5.64925574 10.89308379 7.01396103 3.04180414 0.53470982 5.99869977 4.09341630 12.48710675 5.37817864 4.76428191 1.72867005 7.20814760 5.94016002 1.68553672 9.06888055 4.98538652 0.25417623 8.69435626 3.33837421 12.40948556 8.64598777 7.69737383 13.50878253 8.61368970 3.76250742 9.31508958 8.81371109 5.77319885 8.53629618 6.86802824 4.88299405 8.48124098 6.47900752 10.43032081 1.30858397 1.00185417 13.02663645 0.19488641 6.27659798 11.86776416 9.34422024 4.40606346 2.12136700 13.15424697 4.70989138 8.32981914 11.11833967 6.52936490 6.90391647 10.15627899 4.70994039 6.98469340 0.77226146 4.24446955 5.86036463 10.07799149 2.48114492 5.74743952 11.30901807 3.89824290 4.12225086 11.31921240 7.64370487 12.33490281 1.66703389 6.40419941 8.20689478 2.83852967 4.67399283 13.04813483 1.06936927 6.45750141 0.23426924 0.09571675 11.10198740 12.93057121 2.12642649 8.81599552 9.90647001 1.29686478 8.95802088 9.72554079 10.63996567 9.22389839 0.09732428 10.12674635 8.33929857 11.77099215 7.95609353 10.50431926 13.05493191 8.47762963 13.27669808 3.52233101 13.27340699 10.33057947 7.74645031 2.05046361 1.69332526 8.99285277 4.17754487 3.89883019 2.23887238 4.51524404 10.45062382 13.51255095 13.55071615 1.51249311 12.88858125 12.41000471 6.86462650 0.60444364 8.84435207 2.22030899 10.79910463 10.99618262 12.87758784 7.93787050 10.59462422 7.60321709 5.25499524 10.57027339 4.48791601 5.98714281 12.34862921 9.99662808 11.44030225 9.87368226 11.74440645 3.78927776 0.90532952 5.94462964 12.73615846 11.81155404 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45553 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 45396 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 45396 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 45396 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 45448 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 45448 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 45448 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 45392 maximum and minimum number of plane-waves per node : 45553 45392 maximum number of plane-waves: 45553 maximum index in each direction: IXMAX= 22 IYMAX= 22 IZMAX= 22 IXMIN= -22 IYMIN= -22 IZMIN= -22 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 90 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 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 3272239. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 23950. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 595. kBytes wavefun : 3129212. kBytes initial charge density was supplied: number of electron 1154.0000584 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1479 Maximum index for augmentation-charges 443 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.131 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 33264 total energy-change (2. order) : 0.7053436E+04 (-0.4364154E+05) number of electron 1154.0000584 magnetization augmentation part 1154.0000584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73871.47459320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.05882807 PAW double counting = 106256.59327543 -106929.12362400 entropy T*S EENTRO = -0.01576754 eigenvalues EBANDS = -5454.66399780 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7053.43645355 eV energy without entropy = 7053.45222109 energy(sigma->0) = 7053.44433732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 38456 total energy-change (2. order) :-0.7801241E+04 (-0.7416794E+04) number of electron 1154.0000584 magnetization augmentation part 1154.0000584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73871.47459320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.05882807 PAW double counting = 106256.59327543 -106929.12362400 entropy T*S EENTRO = -0.03961079 eigenvalues EBANDS = -13255.88094647 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -747.80433837 eV energy without entropy = -747.76472758 energy(sigma->0) = -747.78453297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 38320 total energy-change (2. order) :-0.3312265E+03 (-0.3266352E+03) number of electron 1154.0000584 magnetization augmentation part 1154.0000584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73871.47459320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.05882807 PAW double counting = 106256.59327543 -106929.12362400 entropy T*S EENTRO = -0.03913896 eigenvalues EBANDS = -13587.10795657 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1079.03087664 eV energy without entropy = -1078.99173768 energy(sigma->0) = -1079.01130716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 37480 total energy-change (2. order) :-0.2435646E+01 (-0.2435225E+01) number of electron 1154.0000584 magnetization augmentation part 1154.0000584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73871.47459320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.05882807 PAW double counting = 106256.59327543 -106929.12362400 entropy T*S EENTRO = -0.03917228 eigenvalues EBANDS = -13589.54356967 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1081.46652306 eV energy without entropy = -1081.42735078 energy(sigma->0) = -1081.44693692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 38056 total energy-change (2. order) :-0.1624540E-01 (-0.1624522E-01) number of electron 1154.0000584 magnetization augmentation part 1154.0000584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73871.47459320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.05882807 PAW double counting = 106256.59327543 -106929.12362400 entropy T*S EENTRO = -0.03917243 eigenvalues EBANDS = -13589.55981492 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1081.48276846 eV energy without entropy = -1081.44359603 energy(sigma->0) = -1081.46318225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 37512 total energy-change (2. order) :-0.1525844E-03 (-0.1525836E-03) number of electron 1154.0000584 magnetization augmentation part 1154.0000584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73871.47459320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.05882807 PAW double counting = 106256.59327543 -106929.12362400 entropy T*S EENTRO = -0.03917243 eigenvalues EBANDS = -13589.55996751 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1081.48292105 eV energy without entropy = -1081.44374862 energy(sigma->0) = -1081.46333483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 29968 total energy-change (2. order) :-0.1732871E-05 (-0.1732865E-05) number of electron 1154.0000584 magnetization augmentation part 1154.0000584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2087.31724318 Ewald energy TEWEN = -13910.96893239 -Hartree energ DENC = -73871.47459320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5702.05882807 PAW double counting = 106256.59327543 -106929.12362400 entropy T*S EENTRO = -0.03917243 eigenvalues EBANDS = -13589.55996924 atomic energy EATOM = 93173.71402181 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1081.48292278 eV energy without entropy = -1081.44375035 energy(sigma->0) = -1081.46333656 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.7167 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -58.0366 2 -58.1249 3 -57.8724 4 -57.1854 5 -59.6602 6 -58.2843 7 -58.5371 8 -58.1477 9 -56.9160 10 -60.9820 11 -59.0328 12 -59.2803 13 -58.7047 14 -58.4720 15 -60.1995 16 -60.3754 17 -58.4446 18 -59.8516 19 -59.4061 20 -58.8136 21 -57.7612 22 -58.2809 23 -57.7654 24 -57.4347 25 -59.4728 26 -59.4038 27 -59.2075 28 -59.6094 29 -58.2439 30 -57.5465 31 -59.1720 32 -59.1152 33 -59.5236 34 -60.2083 35 -62.3028 36 -59.6214 37 -59.9121 38 -59.1345 39 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-.320E+03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 12.73160 4.97840 3.18268 0.081417 0.042424 0.291028 11.51273 5.95116 2.96656 0.438433 -0.017449 -0.227462 13.54891 4.43158 1.96231 0.151458 -0.002485 0.072524 12.79222 3.47419 1.01462 0.088336 -0.004021 -0.014925 0.97650 3.16085 12.89268 0.619664 0.158574 0.054085 0.50207 8.16141 1.74576 0.213301 -0.111482 0.238842 1.47565 9.38964 1.84983 -0.161763 -0.070745 0.014855 12.59118 8.34989 2.03775 -0.056467 -0.582420 0.004055 11.47375 7.20160 1.96870 -0.467424 0.199204 0.511498 11.63679 11.72897 1.81711 -0.129877 1.993232 -0.021345 3.85751 11.36125 4.37076 -0.051581 -0.043455 0.041522 5.40135 11.62473 4.10552 -0.072442 0.292657 -0.089621 3.26547 10.58489 3.17916 -0.151790 0.134275 -0.082208 1.80872 10.01892 3.25755 -0.047630 -0.133210 0.254088 1.03783 9.01772 5.37677 0.325048 -0.800714 0.904023 8.73291 12.20849 4.01329 -4.085735 4.260696 -3.740554 8.84253 1.35638 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-0.040255 -0.453993 -0.326328 3.77255 5.45171 11.26027 -0.364339 -0.510732 -0.950610 6.80311 11.63737 0.75209 1.537493 -0.100886 -0.902624 5.68760 12.68174 0.27112 0.027578 0.221134 -0.015988 8.43096 9.97101 13.54117 -0.709476 1.781807 -0.314997 8.74672 10.86696 9.97930 1.112409 -0.100623 -0.067830 10.20785 12.80381 9.77561 -0.095863 -0.281052 -1.054136 0.02477 5.55267 4.05571 -0.149744 -0.044456 -0.032639 12.21504 3.86559 3.81607 -0.060492 -0.125057 0.038957 10.49816 5.12642 2.50912 -0.144725 0.094918 0.070452 11.16065 6.38191 4.21262 -0.054353 0.008108 -0.049629 0.41483 5.43958 1.17518 0.039025 0.042224 0.150532 1.06293 3.80687 2.51489 -0.012658 -0.105322 -0.074408 12.83586 2.21247 1.57552 -0.025208 -0.098032 0.033059 1.94202 3.96309 13.39541 -0.055696 0.087133 -0.014007 0.98334 3.27294 11.54192 -0.048357 -0.059934 0.003506 1.28335 1.90738 13.24304 -0.006326 -0.110835 0.149678 0.61289 7.78552 0.44580 -0.098895 0.007739 -0.007206 1.05471 7.21880 2.55215 -0.004485 0.036450 0.008585 2.64253 8.81328 1.42643 -0.115923 0.065185 0.054463 1.12209 10.35197 0.96453 -0.029233 -0.050679 0.138431 12.50777 8.94948 3.26581 -0.153167 0.094730 -0.089671 12.21255 9.21724 1.05225 -0.246176 0.091877 0.042379 11.75182 6.56435 0.67134 -0.112544 0.135592 0.218472 11.09040 10.89691 2.66946 0.007920 -1.230127 1.046793 11.31980 11.37548 0.59115 0.199656 -0.194703 -0.670324 12.95308 11.89631 1.94491 -0.046216 -0.530054 0.057530 3.68713 10.51926 5.42161 0.019427 0.113511 -0.085523 3.21816 12.54410 4.53300 0.020679 -0.024817 -0.096684 6.15174 10.64955 4.67640 -0.119222 -0.224646 -0.023655 5.51369 11.55368 2.77418 -0.189278 -0.302087 0.180386 3.19948 11.42684 2.11206 -0.034202 0.017521 -0.155377 4.16515 9.57189 3.00458 -0.064244 -0.274462 0.083366 1.01236 11.09609 3.50109 -0.036288 0.022126 -0.002354 0.51249 10.22055 5.68230 -0.238332 0.097873 -0.206061 1.93825 8.63765 6.31100 -0.326259 0.305692 -0.299998 0.03103 8.11732 5.37760 0.191053 -0.010002 -0.205973 8.72395 10.91093 3.93434 -0.081844 -2.511217 1.359696 9.89210 12.69751 4.36439 2.098409 0.172098 2.080275 6.02008 0.19000 3.21932 -0.034963 0.282986 -0.399607 8.74149 1.37441 1.18660 -0.135899 0.164589 -0.066093 7.60088 12.38049 5.97729 -0.637435 0.526707 1.262827 8.00239 0.65758 4.81239 0.215763 -0.107112 0.028229 5.46323 0.10393 5.29564 -0.132339 -0.016013 -0.242945 8.21969 2.45222 2.90049 -0.067181 0.268610 0.047920 4.79450 2.41945 2.45138 -0.012502 -0.026303 -0.049873 3.01628 1.22288 2.69482 -0.168528 -0.096189 -0.051247 6.72687 6.71245 12.72634 0.111708 0.817357 -0.078730 6.67031 9.78597 10.55503 -0.039869 0.163853 0.029319 2.90913 7.27744 13.18285 0.205009 0.060119 -0.044756 4.50352 10.08025 0.49466 -0.369274 -0.195960 0.193979 7.47795 7.98538 3.89185 12.806427 -2.612564 12.696642 9.61366 10.00550 12.87023 -0.047768 -0.120978 -0.032666 8.43987 12.29084 12.86819 0.994951 0.532205 -0.018267 9.83514 1.50797 12.09983 -0.054444 -0.304282 -0.207612 11.25604 13.02463 10.54913 0.435685 0.697215 0.201595 11.79351 1.58452 12.91971 -0.113642 0.236108 0.096270 6.30115 10.45363 7.16247 -0.256976 -0.175515 0.055641 6.73169 8.63196 8.27920 -0.075365 0.224525 -0.021323 7.99084 11.70504 10.70968 0.037235 -0.031856 0.187828 9.03131 9.72404 7.91688 -0.435771 0.106750 0.086591 4.14492 11.99763 10.09733 0.217134 0.255782 -0.078450 3.18276 10.01632 8.77655 -0.149641 0.186826 0.007225 4.04365 13.19404 12.22654 0.172203 -0.236458 0.325558 2.70304 6.64402 7.99342 -6.476706 -3.318049 -4.693333 1.37500 10.67943 7.77531 0.100226 0.119941 -0.086796 13.20925 10.29398 9.26082 0.160590 0.090731 -0.027851 4.89954 0.05532 7.37057 -0.160000 0.238229 -0.113784 2.88270 0.99365 7.39611 -0.076598 -0.041055 0.079834 2.30784 12.45558 6.74485 0.051679 0.283141 -0.078272 4.22188 11.54229 7.37927 0.044190 0.160021 0.179865 4.50740 2.33609 8.42577 -0.800725 0.717269 -0.316308 3.71795 1.48956 10.29246 0.011844 -0.073704 -0.147792 6.10898 1.13640 10.85126 1.042546 1.357756 2.182190 6.80358 1.33354 6.66100 0.024793 -0.005610 0.324310 8.65518 1.34424 7.77516 0.143169 0.182241 -0.012375 6.99102 2.74189 8.21882 -0.189424 -0.429671 -0.157442 13.42166 0.58008 11.51539 -0.070251 0.187927 -0.203659 13.08276 12.02775 11.84852 -0.054382 -0.035702 -0.064065 11.61378 9.97562 7.83500 -0.112932 -0.055587 -0.074951 13.31974 8.61170 7.80561 -0.037748 -0.010301 0.379709 0.05481 12.81024 9.18022 -0.294644 0.293173 -0.037940 1.83999 0.26043 9.84177 -0.264284 0.352227 -0.030438 1.59165 6.14948 7.25089 6.892014 2.524764 4.231531 0.45632 9.69333 11.82357 -0.090832 0.074028 0.023141 2.45910 9.38121 12.54308 -0.091972 0.158620 -0.046966 1.89851 8.59747 10.56499 0.036152 0.508493 0.206597 8.77253 7.48456 10.21956 0.187309 -0.230854 0.119979 10.38555 7.80088 11.64110 0.140821 -0.111175 0.092864 10.45255 4.65340 10.33508 0.600818 -0.112011 -0.280722 10.67993 5.59105 12.28131 -0.066268 -0.231779 -0.006838 11.65431 6.32680 8.83218 -0.176665 0.040741 -0.073539 10.20195 7.78259 8.23698 -0.133538 0.075493 0.132862 11.36070 9.48462 10.48725 -0.154530 -0.129721 -0.021620 0.55652 6.76469 11.85401 -0.037690 0.228255 0.347817 0.63820 6.39920 9.66232 -0.091063 0.063511 0.253786 12.60175 5.64926 10.89308 -0.178301 -0.172765 0.071298 7.01396 3.04180 0.53471 0.179094 -1.546863 -0.554904 5.99870 4.09342 12.48711 -0.141947 -0.324854 -0.023619 5.37818 4.76428 1.72867 -1.406201 -1.158038 1.930889 7.20815 5.94016 1.68554 1.861359 1.258453 1.993173 9.06888 4.98539 0.25418 -0.100188 0.000302 0.065039 8.69436 3.33837 12.40949 0.016202 -1.425147 0.927365 8.64599 7.69737 13.50878 0.176883 -0.022666 0.092227 8.61369 3.76251 9.31509 0.118170 -0.287254 -0.580873 8.81371 5.77320 8.53630 -0.168471 -0.144239 0.208076 6.86803 4.88299 8.48124 -0.179814 0.576604 0.285385 6.47901 10.43032 1.30858 0.321109 0.166952 -0.156007 1.00185 13.02664 0.19489 -0.129985 -0.023561 -0.206148 6.27660 11.86776 9.34422 0.261562 0.235793 -0.078138 4.40606 2.12137 13.15425 -1.641331 -0.267108 0.300951 4.70989 8.32982 11.11834 0.256238 -0.039484 -0.021389 6.52936 6.90392 10.15628 -0.985180 1.614081 -0.445041 4.70994 6.98469 0.77226 -0.143871 0.031554 0.036483 4.24447 5.86036 10.07799 0.219434 0.161241 0.147239 2.48114 5.74744 11.30902 -0.093481 0.068119 0.132998 3.89824 4.12225 11.31921 0.192048 -0.142070 0.147460 7.64370 12.33490 1.66703 -0.649065 -0.003193 0.551037 6.40420 8.20689 2.83853 -12.705517 2.472116 -12.781207 4.67399 13.04813 1.06937 0.149203 -0.379593 0.170917 6.45750 0.23427 0.09572 0.084972 0.231257 -0.123619 11.10199 12.93057 2.12643 -0.137725 0.647556 0.301324 8.81600 9.90647 1.29686 0.303055 -0.457791 0.534758 8.95802 9.72554 10.63997 -0.174556 0.217295 -0.161863 9.22390 0.09732 10.12675 0.184150 -0.640822 -0.085846 8.33930 11.77099 7.95609 -0.378171 0.127720 -0.109739 10.50432 13.05493 8.47763 0.504645 0.515847 0.015848 13.27670 3.52233 13.27341 -0.232125 0.110790 0.103304 10.33058 7.74645 2.05046 0.979251 -0.517770 -0.088031 1.69333 8.99285 4.17754 0.221232 0.131967 -0.368780 3.89883 2.23887 4.51524 -0.076481 -0.418943 -2.006856 10.45062 13.51255 13.55072 -0.497915 -1.565271 0.658764 1.51249 12.88858 12.41000 0.129719 0.076423 -0.004041 6.86463 0.60444 8.84435 0.740275 -0.207614 -1.521063 2.22031 10.79910 10.99618 0.536606 -0.190899 0.654832 12.87759 7.93787 10.59462 -0.288599 0.220965 -0.026039 7.60322 5.25500 10.57027 0.298794 -1.136691 -3.213616 4.48792 5.98714 12.34863 0.269626 0.450236 0.594476 9.99663 11.44030 9.87368 -0.178072 0.511489 0.177705 11.74441 3.78928 0.90533 0.021257 -0.014345 0.080374 5.94463 12.73616 11.81155 0.085036 -0.129800 -0.315380 ----------------------------------------------------------------------------------- total drift: 0.197195 -1.055300 -0.477416 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1081.4829227780 eV energy without entropy= -1081.4437503496 energy(sigma->0) = -1081.46333656 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- plasma frequency squared (from intraband transitions) (eV^2) -------------------------------------------------------------------------------------- 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 electrical conductivity sigma (Mega S m-1) (frequency dependency in vasprun.xml) -------------------------------------------------------------------------------------- 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 plasma frequency squared (from interband transitions, int dw w eps(2)(w)) (eV^2) -------------------------------------------------------------------------------------- 364.613 0.000 -1.694 -0.003 1.162 -0.005 -1.694 0.003 366.571 0.000 -0.782 -0.004 1.162 0.005 -0.782 0.004 367.112 0.000 -------------------------------------------------------------------------------------- sumrule: sum of plasma frequencies squared should yield (valence only): 635.939 Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m) ^*) -------------------------------------------------------------------------------------- 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.28124 2.19798 0.41132 1.54076 -0.04245 -0.13466 1.52492 0.56249 0.82654 0.19586 0.23915 -0.13031 -0.08436 0.32251 0.84373 0.21941 0.16606 0.05564 -0.12023 -0.02044 0.06530 1.12498 0.07571 0.04358 0.03525 -0.02776 -0.01264 0.03151 1.40622 0.08746 0.06006 0.05767 -0.04812 -0.01886 0.03380 1.68747 0.18482 0.16188 0.10774 -0.13797 -0.06587 0.08122 1.96871 0.05354 0.16155 0.14054 -0.00024 -0.05061 0.00170 2.24996 0.09845 0.26167 0.14175 0.08999 -0.09716 -0.04744 2.53120 0.06763 0.12580 0.09906 0.03879 -0.04204 -0.00342 2.81245 0.09709 0.14701 0.19917 0.02258 -0.09343 -0.00227 3.09369 0.22287 0.07936 0.22874 0.06835 0.02408 0.11592 3.37494 0.72724 0.17796 0.38862 0.29228 0.20449 0.42024 3.65618 0.24221 0.09885 0.11520 0.07776 0.03358 0.04315 3.93743 0.39810 0.07182 0.14711 0.07364 0.01157 0.09556 4.21867 0.30203 0.19857 0.22085 0.09706 -0.05013 0.04725 4.49992 0.41759 0.25884 0.23904 0.16435 0.00896 0.04163 4.78116 0.16885 0.21853 0.18488 0.04831 -0.02334 -0.01393 5.06241 0.14463 0.25207 0.16864 0.00190 -0.00705 0.00493 5.34365 0.19934 0.23152 0.20185 -0.01445 0.00134 0.01919 5.62490 0.27534 0.19867 0.25422 0.03704 0.02465 -0.00317 5.90614 0.27005 0.18557 0.23256 -0.00422 0.00471 -0.01808 6.18739 0.33881 0.23435 0.25608 -0.02303 0.01760 -0.07046 6.46863 0.27613 0.22166 0.26507 -0.01636 0.00855 -0.00654 6.74988 0.34573 0.27435 0.27944 0.00117 0.02017 -0.01627 7.03112 0.32418 0.30263 0.32816 0.01397 0.02357 0.00379 7.31237 0.36060 0.42817 0.56199 0.02133 0.06461 0.03587 7.59361 0.39363 0.56759 0.70687 0.03370 0.09625 0.02467 7.87486 0.45226 0.64893 0.71801 -0.04581 -0.03201 -0.03606 8.15610 0.54184 0.54566 0.71150 -0.03708 -0.01110 -0.02190 8.43735 0.69161 0.72338 0.71729 0.03155 -0.05173 0.01323 8.71859 0.76116 0.74520 0.81139 0.03220 -0.00065 0.02173 8.99984 0.93019 0.89717 0.97151 0.08048 -0.00901 0.05404 9.28108 1.14167 1.06058 0.98925 0.17316 0.04695 0.13963 9.56233 0.99084 1.06397 1.03846 0.07161 -0.03693 0.04869 9.84357 0.95012 1.10605 1.12864 -0.04415 -0.07373 0.03028 10.12482 1.03156 1.11480 1.21898 -0.09974 -0.05207 0.02109 10.40606 1.10970 1.13414 1.25545 -0.09913 -0.03603 -0.00919 10.68731 1.13702 1.19631 1.30812 -0.11612 -0.06290 -0.02336 10.96855 1.17391 1.26596 1.39490 -0.05252 -0.06353 -0.01985 11.24980 1.18207 1.28831 1.43545 -0.01680 -0.02924 -0.08306 11.53104 1.14338 1.33776 1.36027 -0.04579 -0.03141 -0.02388 11.81229 1.19427 1.37198 1.37387 -0.06125 -0.02118 -0.01048 12.09353 1.30937 1.44538 1.42823 -0.04649 0.02139 -0.01848 12.37478 1.39907 1.51169 1.45457 -0.06733 0.02346 -0.03031 12.65602 1.55136 1.70887 1.52185 -0.09926 0.01671 -0.00801 12.93727 1.55623 1.73561 1.57871 -0.10610 -0.04670 0.03551 13.21851 1.59794 1.73952 1.64570 -0.13247 -0.08743 0.04894 13.49976 1.64943 1.78493 1.72772 -0.08807 -0.06771 0.00004 13.78100 1.66733 1.71028 1.71264 -0.05536 -0.02511 -0.00648 14.06225 1.56732 1.64997 1.63152 -0.11447 -0.00864 0.03075 14.34349 1.46694 1.55217 1.58981 -0.10165 -0.00712 0.05282 14.62474 1.41084 1.50565 1.49630 -0.10042 -0.01226 0.03813 14.90598 1.39470 1.38050 1.39235 -0.09305 -0.01918 0.02384 15.18723 1.35746 1.36184 1.33437 -0.07332 -0.02613 0.03547 15.46847 1.29616 1.41784 1.32550 -0.06730 -0.00863 0.05060 15.74972 1.25491 1.38570 1.32117 -0.06041 -0.02564 0.04022 16.03096 1.27101 1.32797 1.30498 -0.03894 -0.03781 0.00646 16.31221 1.24456 1.30437 1.27275 -0.03522 -0.03233 0.01298 16.59345 1.26679 1.27514 1.25787 -0.03180 -0.00495 0.03036 16.87470 1.23388 1.27207 1.26776 -0.03835 -0.01409 0.04048 17.15594 1.23304 1.25912 1.25817 -0.04078 -0.02504 0.05446 17.43719 1.23085 1.25547 1.28391 -0.04900 -0.03315 0.04424 17.71843 1.22243 1.23297 1.29360 -0.05847 -0.03331 0.01695 17.99968 1.28148 1.32831 1.35868 -0.04129 -0.01676 -0.01638 18.28092 1.37944 1.31948 1.34444 -0.00045 -0.01352 0.02087 18.56217 1.24572 1.18463 1.24353 0.01445 0.00057 0.03017 18.84341 1.17422 1.12002 1.16268 0.00720 -0.01731 0.02949 19.12465 1.13216 1.05574 1.09591 -0.00020 -0.01714 0.01636 19.40590 1.11260 1.01929 1.05782 -0.00920 -0.00714 0.01318 19.68714 1.05464 0.98636 1.01326 -0.00316 0.00169 0.02978 19.96839 0.98254 0.97197 0.97332 0.00917 0.01200 0.01311 20.24963 0.92372 0.91917 0.92548 0.03000 0.01048 -0.00705 20.53088 0.87505 0.86641 0.87104 0.03286 0.02082 -0.02082 20.81212 0.83779 0.83066 0.82926 0.02491 0.01607 -0.01976 21.09337 0.82049 0.80868 0.80775 0.01495 0.01411 -0.01903 21.37461 0.79529 0.79715 0.78899 0.01200 0.01836 -0.01732 21.65586 0.78437 0.77664 0.76678 0.01573 0.01600 -0.01907 21.93710 0.77222 0.74659 0.74818 0.01225 0.01230 -0.01953 22.21835 0.76073 0.73154 0.73263 0.00789 0.00507 -0.01724 22.49959 0.74060 0.71802 0.71969 0.00718 0.00934 -0.01225 22.78084 0.71808 0.70338 0.70401 0.00835 0.01596 -0.01393 23.06208 0.70197 0.69443 0.69692 0.00766 0.01662 -0.01636 23.34333 0.69452 0.68563 0.67632 0.01556 0.01133 -0.01977 23.62457 0.68801 0.68132 0.65897 0.01693 0.01218 -0.02414 23.90582 0.67614 0.67357 0.65414 0.01668 0.01894 -0.01996 24.18706 0.66432 0.66028 0.64472 0.01801 0.01484 -0.01477 24.46831 0.65645 0.63827 0.62771 0.01862 0.01354 -0.01208 24.74955 0.65568 0.62524 0.61680 0.01963 0.00806 -0.00825 25.03080 0.64677 0.61785 0.61989 0.01470 0.00167 0.00318 25.31204 0.63789 0.60894 0.61278 0.01080 -0.00134 0.00721 25.59329 0.62813 0.61053 0.60305 0.01039 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2.53120 2.27273 2.14854 2.27290 0.06033 0.03608 0.09060 2.81245 2.37688 2.11319 2.27397 0.08386 0.12623 0.12472 3.09369 2.58430 2.21026 2.35878 0.18033 0.15978 0.26077 3.37494 1.98430 2.14798 2.06396 -0.08753 -0.05472 -0.19067 3.65618 2.09057 2.17735 2.14797 -0.06750 -0.06431 -0.11325 3.93743 2.33619 2.28125 2.29050 0.00725 -0.03844 -0.01569 4.21867 2.18257 2.35956 2.26360 0.04198 -0.01069 -0.03325 4.49992 1.89444 2.28095 2.24196 -0.15328 -0.05666 -0.14801 4.78116 2.03018 2.25360 2.23447 -0.13772 0.00479 -0.05714 5.06241 2.15212 2.20742 2.31739 -0.11190 0.00924 -0.02731 5.34365 2.25747 2.25720 2.35976 -0.05198 0.02520 -0.04392 5.62490 2.22645 2.26212 2.31645 -0.06591 -0.01426 -0.04011 5.90614 2.28639 2.31943 2.35765 -0.06361 -0.00094 -0.05862 6.18739 2.24054 2.36311 2.40636 -0.07833 0.00189 -0.00096 6.46863 2.28162 2.42150 2.44156 -0.02439 -0.00461 0.02767 6.74988 2.31466 2.45244 2.52400 -0.02737 0.00833 0.00846 7.03112 2.34813 2.54946 2.66203 -0.01939 0.00297 0.03666 7.31237 2.39549 2.63717 2.81531 -0.02737 0.04150 0.02465 7.59361 2.43282 2.56859 2.44206 -0.08098 -0.14177 -0.02884 7.87486 2.51136 2.47507 2.53045 -0.07729 -0.02168 -0.01794 8.15610 2.58418 2.53830 2.52276 0.00873 -0.07870 0.02486 8.43735 2.56780 2.62165 2.51988 0.02059 -0.02513 0.06018 8.71859 2.58663 2.59050 2.60593 -0.01792 -0.00861 0.05562 8.99984 2.60564 2.63446 2.53836 0.02757 -0.00987 0.06435 9.28108 2.33947 2.54999 2.45817 -0.10561 -0.06938 -0.02823 9.56233 2.24202 2.41660 2.46499 -0.19791 -0.08903 -0.05629 9.84357 2.27090 2.36330 2.43276 -0.20937 -0.03192 -0.06364 10.12482 2.29817 2.32957 2.40882 -0.12760 -0.00731 -0.07177 10.40606 2.26372 2.30691 2.29891 -0.10008 -0.03171 -0.05197 10.68731 2.17191 2.32452 2.25334 -0.03817 -0.03427 -0.02500 10.96855 2.16457 2.25613 2.22088 -0.00085 0.02308 -0.04963 11.24980 2.07981 2.21617 2.06292 -0.05071 0.01686 -0.01126 11.53104 2.08616 2.18174 1.98853 -0.07654 0.03128 0.04166 11.81229 2.13329 2.16313 2.03137 -0.05673 0.03248 0.01369 12.09353 2.14514 2.12680 1.96085 -0.05488 0.00202 0.01706 12.37478 2.11153 2.11141 1.95938 -0.05711 -0.00416 0.03531 12.65602 1.97954 2.04680 1.89770 -0.07366 -0.05158 0.05437 12.93727 1.88845 1.82916 1.86839 -0.06999 -0.05968 0.05080 13.21851 1.74091 1.70176 1.74378 0.00335 -0.01584 0.00946 13.49976 1.68702 1.57618 1.65661 0.01119 0.01403 -0.00566 13.78100 1.50240 1.41964 1.44661 -0.01462 0.05794 0.03483 14.06225 1.37089 1.32460 1.34667 -0.00762 0.01670 0.04554 14.34349 1.29296 1.24008 1.25710 0.02066 -0.00010 0.01558 14.62474 1.29914 1.20111 1.17483 0.01942 0.00609 -0.00830 14.90598 1.27055 1.17492 1.13937 0.04090 -0.00043 0.01708 15.18723 1.20840 1.22419 1.16039 0.05468 0.00602 0.01170 15.46847 1.18589 1.18590 1.18558 0.05326 0.00711 -0.00359 15.74972 1.19195 1.10978 1.14448 0.06462 -0.01185 -0.02150 16.03096 1.18488 1.07464 1.13116 0.05531 0.00895 -0.02448 16.31221 1.18092 1.07934 1.10627 0.04489 0.03064 0.00867 16.59345 1.14538 1.05379 1.09584 0.04387 0.01519 0.00797 16.87470 1.11562 1.03747 1.08496 0.03743 0.00814 0.00299 17.15594 1.11198 1.02304 1.08318 0.03841 0.00235 -0.01603 17.43719 1.07281 0.98442 1.04259 0.03081 0.01702 -0.04360 17.71843 1.07308 1.00152 1.03141 0.06295 0.03286 -0.04701 17.99968 1.09839 0.98837 0.99737 0.07429 0.03422 -0.04836 18.28092 0.89824 0.78018 0.77295 0.09235 0.01165 0.01059 18.56217 0.80828 0.72844 0.73961 0.06248 0.02761 -0.01177 18.84341 0.79267 0.71561 0.69967 0.04008 0.01490 -0.02373 19.12465 0.77451 0.70981 0.69041 0.03841 0.03209 -0.03799 19.40590 0.73703 0.71223 0.69177 0.04637 0.04113 -0.02024 19.68714 0.69454 0.71747 0.67026 0.05235 0.03835 -0.03362 19.96839 0.67334 0.69174 0.66081 0.06046 0.03126 -0.05246 20.24963 0.67899 0.67038 0.64632 0.05387 0.03174 -0.05559 20.53088 0.68702 0.67235 0.65213 0.02921 0.02453 -0.03582 20.81212 0.70833 0.69328 0.66706 0.01829 0.01531 -0.02871 21.09337 0.72279 0.70942 0.68753 0.01636 0.01751 -0.02147 21.37461 0.72840 0.71149 0.68859 0.02012 0.01187 -0.01940 21.65586 0.73784 0.70596 0.69611 0.01610 0.00981 -0.01670 21.93710 0.74081 0.70579 0.69916 0.01449 0.00441 -0.01329 22.21835 0.73608 0.72233 0.71249 0.01248 0.00801 -0.00601 22.49959 0.73333 0.72653 0.71266 0.01790 0.01138 -0.01068 22.78084 0.73281 0.73119 0.71723 0.01627 0.01312 -0.00989 23.06208 0.74443 0.73730 0.71340 0.02272 0.00199 -0.00985 23.34333 0.75066 0.73913 0.71278 0.02011 0.00223 -0.00891 23.62457 0.74701 0.73794 0.71922 0.01573 0.00740 0.00088 23.90582 0.74731 0.73122 0.72731 0.01397 0.00107 0.00532 24.18706 0.74732 0.72150 0.72220 0.01286 -0.00458 0.00815 24.46831 0.75634 0.72492 0.72872 0.00944 -0.00688 0.01026 24.74955 0.74855 0.72712 0.72979 0.00380 -0.01124 0.01386 25.03080 0.74575 0.73398 0.73784 0.00131 -0.00975 0.01302 25.31204 0.74188 0.73578 0.73053 -0.00059 -0.00683 0.00560 25.59329 0.73345 0.73808 0.72787 0.00433 -0.00168 -0.00153 25.87453 0.73397 0.72726 0.72320 0.00455 -0.00272 0.00005 26.15578 0.73313 0.72609 0.72692 0.00343 -0.00182 -0.00097 26.43702 0.72628 0.72833 0.72830 0.00054 -0.00001 0.00196 26.71827 0.72357 0.72991 0.72897 -0.00024 0.00612 -0.00159 26.99951 0.72127 0.73006 0.72744 0.00049 0.00794 -0.00250 27.28076 0.71125 0.72757 0.71821 -0.00209 0.00699 0.00201 27.56200 0.70720 0.71874 0.71472 -0.00321 0.00766 -0.00073 27.84325 0.70600 0.71222 0.71166 -0.00673 0.00313 0.00555 28.12449 0.70918 0.70324 0.71265 -0.00857 0.00046 0.00247 28.40574 0.70228 0.70107 0.70674 -0.00590 0.00218 0.00378 28.68698 0.70421 0.69825 0.69873 -0.00354 0.00019 0.00644 28.96823 0.70485 0.69964 0.69242 -0.00449 0.00186 0.00517 29.24947 0.69737 0.70130 0.69400 -0.00650 0.00154 0.00386 29.53072 0.69351 0.69666 0.69605 -0.00492 -0.00091 0.00535 29.81196 0.69539 0.69394 0.69728 -0.00117 -0.00356 0.00622 30.09321 0.69446 0.69212 0.69705 -0.00021 -0.00460 0.00449 30.37445 0.69187 0.68797 0.69179 0.00040 -0.00956 0.00319 30.65570 0.68996 0.68778 0.69180 0.00211 -0.00829 -0.00103 30.93694 0.68690 0.69251 0.69164 0.00352 -0.00799 -0.00136 31.21819 0.68602 0.69348 0.69121 0.00165 -0.00905 -0.00090 31.49943 0.68552 0.69535 0.69439 0.00003 -0.00511 -0.00457 31.78068 0.68124 0.69406 0.69600 -0.00210 -0.00717 -0.00590 32.06192 0.68205 0.69243 0.69513 -0.00291 -0.00651 -0.00659 32.34317 0.68064 0.69076 0.68986 -0.00238 -0.00140 -0.00463 32.62441 0.67696 0.69088 0.68285 -0.00159 -0.00101 -0.00576 32.90566 0.67885 0.68936 0.68112 -0.00085 -0.00161 -0.00681 33.18690 0.67591 0.68903 0.68219 0.00016 -0.00133 -0.00523 33.46815 0.67530 0.68794 0.68502 -0.00172 -0.00095 -0.00115 33.74939 0.67512 0.69044 0.68327 -0.00202 -0.00203 -0.00291 34.03064 0.67685 0.68348 0.68344 0.00051 -0.00261 -0.00481 34.31188 0.67477 0.67899 0.67669 -0.00071 -0.00325 -0.00206 34.59313 0.67552 0.67752 0.67570 0.00073 -0.00129 0.00027 34.87437 0.67450 0.67757 0.67723 0.00046 -0.00223 -0.00338 35.15562 0.67022 0.67842 0.67975 0.00343 0.00016 -0.00180 35.43686 0.66891 0.67518 0.67858 0.00304 0.00321 -0.00328 35.71811 0.66819 0.67488 0.67778 0.00243 0.00336 -0.00415 35.99935 0.66643 0.67527 0.67693 0.00229 0.00276 -0.00494 36.28060 0.66797 0.67290 0.67656 0.00365 0.00212 -0.00719 36.56184 0.66924 0.67331 0.67478 0.00453 0.00249 -0.00637 36.84309 0.67040 0.67406 0.67583 0.00485 0.00353 -0.00545 37.12433 0.67436 0.67236 0.67694 0.00766 0.00277 -0.00547 37.40558 0.67546 0.67411 0.67484 0.00877 0.00321 -0.00473 37.68682 0.67416 0.67456 0.67602 0.00774 0.00581 -0.00353 37.96807 0.67775 0.67432 0.67758 0.00816 0.00457 -0.00269 38.24931 0.68041 0.67378 0.67603 0.00887 0.00384 -0.00347 38.53055 0.67986 0.67699 0.67487 0.00919 0.00236 -0.00382 38.81180 0.68035 0.67789 0.67457 0.00734 0.00284 -0.00517 39.09304 0.68243 0.68134 0.67503 0.00746 0.00248 -0.00666 39.37429 0.68288 0.68407 0.67818 0.00654 0.00196 -0.00592 39.65553 0.68302 0.68288 0.68009 0.00522 0.00170 -0.00618 39.93678 0.68382 0.68280 0.67948 0.00577 0.00230 -0.00680 40.21802 0.68604 0.68410 0.67980 0.00609 0.00263 -0.00593 40.49927 0.68552 0.68337 0.67996 0.00536 0.00208 -0.00660 40.78051 0.68536 0.68198 0.67934 0.00509 0.00250 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50.62409 0.76926 0.76910 0.76918 -0.00079 -0.00022 0.00024 50.90533 0.77379 0.77391 0.77403 -0.00077 -0.00013 0.00018 51.18658 0.77791 0.77871 0.77849 -0.00064 0.00013 0.00023 51.46782 0.78270 0.78297 0.78280 -0.00072 0.00029 0.00000 51.74907 0.78727 0.78728 0.78740 -0.00047 0.00013 0.00011 52.03031 0.79161 0.79112 0.79159 -0.00045 0.00009 -0.00002 52.31156 0.79572 0.79511 0.79540 -0.00041 0.00030 -0.00022 52.59280 0.79978 0.79885 0.79913 -0.00028 0.00020 -0.00024 52.87405 0.80326 0.80255 0.80284 -0.00023 0.00023 -0.00032 53.15529 0.80686 0.80582 0.80640 -0.00016 0.00017 -0.00048 53.43654 0.81007 0.80926 0.80978 -0.00004 -0.00002 -0.00064 53.71778 0.81326 0.81251 0.81300 0.00021 0.00009 -0.00058 53.99903 0.81630 0.81548 0.81599 0.00037 0.00000 -0.00054 54.28027 0.81935 0.81845 0.81892 0.00029 0.00004 -0.00033 54.56152 0.82231 0.82137 0.82168 0.00035 0.00009 -0.00043 54.84276 0.82528 0.82424 0.82418 0.00047 0.00016 -0.00054 55.12401 0.82805 0.82726 0.82717 0.00049 0.00021 -0.00050 55.40525 0.83075 0.82997 0.82984 0.00036 0.00028 -0.00054 55.68650 0.83339 0.83249 0.83252 0.00033 0.00019 -0.00046 55.96774 0.83596 0.83518 0.83526 0.00047 0.00019 -0.00055 56.24899 0.83861 0.83775 0.83790 0.00045 0.00013 -0.00049 56.53023 0.84103 0.84031 0.84048 0.00051 0.00016 -0.00050 56.81148 0.84329 0.84298 0.84282 0.00056 0.00018 -0.00049 57.09272 0.84574 0.84548 0.84518 0.00051 0.00017 -0.00049 57.37396 0.84800 0.84775 0.84733 0.00056 0.00023 -0.00054 57.65521 0.85027 0.84999 0.84942 0.00064 0.00030 -0.00046 57.93645 0.85221 0.85224 0.85151 0.00070 0.00028 -0.00041 58.21770 0.85416 0.85404 0.85358 0.00067 0.00031 -0.00045 58.49894 0.85610 0.85590 0.85556 0.00067 0.00033 -0.00042 58.78019 0.85790 0.85770 0.85742 0.00074 0.00034 -0.00038 59.06143 0.85965 0.85917 0.85911 0.00071 0.00024 -0.00026 59.34268 0.86139 0.86080 0.86087 0.00061 0.00027 -0.00025 59.62392 0.86305 0.86250 0.86255 0.00061 0.00023 -0.00023 59.90517 0.86460 0.86415 0.86407 0.00055 0.00025 -0.00021 60.18641 0.86603 0.86560 0.86555 0.00048 0.00018 -0.00015 60.46766 0.86759 0.86686 0.86705 0.00039 0.00029 -0.00013 60.74890 0.86909 0.86850 0.86866 0.00043 0.00020 -0.00021 61.03015 0.87057 0.87002 0.87004 0.00037 0.00033 -0.00014 61.31139 0.87187 0.87138 0.87139 0.00035 0.00035 -0.00011 61.59264 0.87313 0.87264 0.87284 0.00034 0.00036 -0.00008 61.87388 0.87442 0.87381 0.87425 0.00034 0.00034 -0.00006 62.15513 0.87557 0.87503 0.87536 0.00035 0.00029 -0.00008 62.43637 0.87683 0.87626 0.87663 0.00025 0.00019 -0.00009 62.71762 0.87799 0.87755 0.87792 0.00022 0.00024 0.00005 62.99886 0.87941 0.87884 0.87922 0.00024 0.00018 0.00001 63.28011 0.88053 0.88011 0.88025 0.00025 0.00021 0.00001 63.56135 0.88165 0.88119 0.88117 0.00014 0.00018 0.00004 63.84260 0.88258 0.88220 0.88220 0.00020 0.00014 0.00006 64.12384 0.88358 0.88306 0.88307 0.00016 0.00016 0.00018 64.40509 0.88433 0.88398 0.88390 0.00021 0.00017 0.00018 64.68633 0.88514 0.88473 0.88466 0.00011 0.00016 0.00015 64.96758 0.88603 0.88564 0.88571 0.00002 0.00008 0.00008 65.24882 0.88682 0.88651 0.88651 -0.00010 0.00003 0.00002 65.53007 0.88766 0.88724 0.88751 -0.00006 -0.00002 0.00000 65.81131 0.88862 0.88821 0.88852 -0.00010 -0.00006 0.00001 66.09256 0.88963 0.88929 0.88947 -0.00014 -0.00002 0.00001 66.37380 0.89078 0.89044 0.89055 -0.00010 0.00002 0.00001 66.65505 0.89202 0.89161 0.89169 -0.00003 0.00000 0.00006 66.93629 0.89323 0.89269 0.89281 -0.00004 0.00005 0.00004 67.21754 0.89441 0.89385 0.89398 0.00002 0.00007 0.00008 67.49878 0.89563 0.89515 0.89519 0.00000 0.00009 0.00005 67.78003 0.89687 0.89644 0.89652 0.00010 0.00007 0.00001 68.06127 0.89820 0.89778 0.89786 0.00011 0.00009 -0.00004 68.34252 0.89953 0.89915 0.89918 0.00012 0.00008 -0.00006 68.62376 0.90081 0.90047 0.90050 0.00015 0.00008 -0.00007 68.90501 0.90208 0.90178 0.90173 0.00015 0.00008 -0.00007 69.18625 0.90337 0.90302 0.90299 0.00017 0.00009 -0.00008 69.46750 0.90456 0.90420 0.90416 0.00018 0.00010 -0.00010 69.74874 0.90566 0.90535 0.90530 0.00020 0.00011 -0.00009 70.02999 0.90678 0.90647 0.90640 0.00020 0.00011 -0.00009 70.31123 0.90789 0.90757 0.90752 0.00020 0.00010 -0.00009 70.59248 0.90898 0.90865 0.90861 0.00020 0.00010 -0.00010 70.87372 0.91001 0.90968 0.90965 0.00020 0.00010 -0.00010 71.15497 0.91101 0.91068 0.91065 0.00020 0.00010 -0.00010 71.43621 0.91198 0.91165 0.91161 0.00020 0.00010 -0.00010 71.71746 0.91292 0.91259 0.91256 0.00020 0.00010 -0.00011 71.99870 0.91384 0.91351 0.91348 0.00020 0.00011 -0.00011 72.27995 0.91474 0.91441 0.91438 0.00020 0.00011 -0.00011 72.56119 0.91562 0.91528 0.91525 0.00020 0.00011 -0.00011 72.84244 0.91647 0.91614 0.91611 0.00020 0.00011 -0.00011 73.12368 0.91731 0.91698 0.91695 0.00020 0.00011 -0.00011 73.40493 0.91814 0.91781 0.91778 0.00020 0.00011 -0.00011 73.68617 0.91894 0.91862 0.91858 0.00020 0.00011 -0.00012 73.96742 0.91973 0.91941 0.91938 0.00020 0.00011 -0.00012 74.24866 0.92051 0.92019 0.92015 0.00020 0.00011 -0.00012 74.52991 0.92127 0.92095 0.92092 0.00020 0.00011 -0.00012 74.81115 0.92202 0.92170 0.92167 0.00020 0.00011 -0.00012 75.09240 0.92276 0.92244 0.92241 0.00020 0.00011 -0.00012 75.37364 0.92348 0.92316 0.92313 0.00020 0.00011 -0.00012 75.65489 0.92419 0.92388 0.92384 0.00020 0.00011 -0.00012 75.93613 0.92489 0.92458 0.92454 0.00020 0.00011 -0.00012 76.21738 0.92558 0.92527 0.92523 0.00020 0.00010 -0.00012 76.49862 0.92625 0.92594 0.92591 0.00020 0.00010 -0.00012 76.77986 0.92692 0.92661 0.92658 0.00020 0.00010 -0.00012 77.06111 0.92757 0.92727 0.92723 0.00020 0.00010 -0.00012 77.34235 0.92822 0.92791 0.92788 0.00020 0.00010 -0.00012 77.62360 0.92885 0.92855 0.92852 0.00020 0.00010 -0.00012 77.90484 0.92948 0.92918 0.92914 0.00020 0.00010 -0.00012 78.18609 0.93009 0.92980 0.92976 0.00020 0.00010 -0.00012 78.46733 0.93070 0.93040 0.93037 0.00020 0.00010 -0.00012 78.74858 0.93130 0.93100 0.93097 0.00020 0.00010 -0.00012 79.02982 0.93189 0.93159 0.93156 0.00020 0.00010 -0.00012 79.31107 0.93247 0.93218 0.93214 0.00020 0.00010 -0.00012 79.59231 0.93304 0.93275 0.93271 0.00020 0.00010 -0.00012 79.87356 0.93360 0.93332 0.93328 0.00020 0.00010 -0.00012 80.15480 0.93416 0.93387 0.93384 0.00020 0.00010 -0.00012 80.43605 0.93471 0.93442 0.93438 0.00020 0.00010 -0.00012 80.71729 0.93525 0.93497 0.93493 0.00020 0.00010 -0.00012 80.99854 0.93578 0.93550 0.93546 0.00020 0.00010 -0.00012 81.27978 0.93631 0.93603 0.93599 0.00020 0.00010 -0.00012 81.56103 0.93683 0.93655 0.93651 0.00019 0.00010 -0.00012 81.84227 0.93734 0.93706 0.93702 0.00019 0.00010 -0.00012 82.12352 0.93784 0.93757 0.93753 0.00019 0.00010 -0.00012 82.40476 0.93834 0.93807 0.93803 0.00019 0.00010 -0.00012 82.68601 0.93883 0.93856 0.93852 0.00019 0.00010 -0.00012 82.96725 0.93932 0.93905 0.93901 0.00019 0.00010 -0.00012 83.24850 0.93980 0.93953 0.93949 0.00019 0.00010 -0.00012 83.52974 0.94027 0.94000 0.93996 0.00019 0.00010 -0.00012 83.81099 0.94074 0.94047 0.94043 0.00019 0.00009 -0.00012 84.09223 0.94120 0.94094 0.94089 0.00019 0.00009 -0.00012 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 22.76797 12.78177 16.77581 -1.33081 -1.15770 8.68960 0.28124 3.46457 1.32049 2.43258 0.06501 -0.21936 1.59716 0.56249 0.91961 0.56365 0.53067 -0.12096 -0.06237 0.17463 0.84373 0.41268 0.42551 0.31337 -0.10347 -0.01899 0.03417 1.12498 0.26102 0.25150 0.24690 -0.02062 -0.01644 0.02620 1.40622 0.25359 0.23812 0.23548 -0.04721 -0.02375 0.03507 1.68747 0.31204 0.30421 0.25611 -0.12070 -0.06399 0.07522 1.96871 0.17171 0.28970 0.26667 0.01536 -0.05406 -0.00004 2.24996 0.20942 0.36607 0.25570 0.10098 -0.09703 -0.04621 2.53120 0.16816 0.21647 0.19950 0.04350 -0.03913 0.00383 2.81245 0.19513 0.22543 0.28921 0.02852 -0.08370 0.00656 3.09369 0.32627 0.15770 0.31699 0.08046 0.03475 0.13352 3.37494 0.78181 0.24526 0.44987 0.28549 0.20015 0.40639 3.65618 0.30128 0.16295 0.17775 0.07378 0.02989 0.03675 3.93743 0.46725 0.13697 0.21296 0.07418 0.00964 0.09510 4.21867 0.35825 0.26328 0.28065 0.09935 -0.05059 0.04583 4.49992 0.45601 0.31569 0.29415 0.15695 0.00612 0.03453 4.78116 0.21179 0.27090 0.23638 0.04242 -0.02308 -0.01631 5.06241 0.19013 0.29940 0.22080 -0.00263 -0.00668 0.00390 5.34365 0.24653 0.27859 0.25284 -0.01633 0.00235 0.01752 5.62490 0.31876 0.24344 0.30079 0.03465 0.02403 -0.00457 5.90614 0.31369 0.23020 0.27845 -0.00636 0.00468 -0.02015 6.18739 0.37877 0.27837 0.30149 -0.02569 0.01768 -0.07046 6.46863 0.31574 0.26562 0.30955 -0.01706 0.00839 -0.00564 6.74988 0.38466 0.31728 0.32457 0.00035 0.02044 -0.01607 7.03112 0.36254 0.34674 0.37555 0.01345 0.02365 0.00487 7.31237 0.39878 0.47310 0.61214 0.02059 0.06591 0.03658 7.59361 0.43132 0.60880 0.74427 0.03145 0.09221 0.02383 7.87486 0.49069 0.68615 0.75692 -0.04789 -0.03230 -0.03658 8.15610 0.58080 0.58334 0.74892 -0.03681 -0.01310 -0.02131 8.43735 0.72876 0.76188 0.75327 0.03209 -0.05228 0.01471 8.71859 0.79762 0.78165 0.84835 0.03176 -0.00082 0.02304 8.99984 0.96606 0.93358 1.00569 0.08122 -0.00919 0.05552 9.28108 1.17029 1.09401 1.02056 0.17081 0.04540 0.13893 9.56233 1.01668 1.09348 1.06907 0.06738 -0.03883 0.04748 9.84357 0.97588 1.13363 1.15768 -0.04850 -0.07432 0.02894 10.12482 1.05720 1.14098 1.24683 -0.10224 -0.05217 0.01961 10.40606 1.13399 1.15916 1.28031 -0.10106 -0.03667 -0.01019 10.68731 1.15883 1.22112 1.33148 -0.11680 -0.06359 -0.02379 10.96855 1.19513 1.28881 1.41717 -0.05246 -0.06307 -0.02079 11.24980 1.20115 1.30988 1.45420 -0.01771 -0.02894 -0.08326 11.53104 1.16214 1.35820 1.37726 -0.04714 -0.03083 -0.02310 11.81229 1.21344 1.39165 1.39132 -0.06220 -0.02060 -0.01025 12.09353 1.32835 1.46398 1.44401 -0.04738 0.02139 -0.01818 12.37478 1.41707 1.52964 1.47006 -0.06822 0.02341 -0.02972 12.65602 1.56676 1.72546 1.53597 -0.10045 0.01586 -0.00714 12.93727 1.56994 1.74832 1.59215 -0.10724 -0.04765 0.03631 13.21851 1.60900 1.75003 1.65686 -0.13236 -0.08767 0.04907 13.49976 1.65959 1.79338 1.73744 -0.08788 -0.06751 -0.00007 13.78100 1.67453 1.71626 1.71899 -0.05557 -0.02421 -0.00596 14.06225 1.57248 1.65448 1.63635 -0.11456 -0.00841 0.03142 14.34349 1.47088 1.55540 1.59328 -0.10134 -0.00714 0.05303 14.62474 1.41486 1.50831 1.49857 -0.10017 -0.01217 0.03799 14.90598 1.39828 1.38275 1.39410 -0.09250 -0.01919 0.02409 15.18723 1.36013 1.36476 1.33641 -0.07258 -0.02604 0.03563 15.46847 1.29849 1.42019 1.32788 -0.06660 -0.00853 0.05055 15.74972 1.25729 1.38702 1.32294 -0.05957 -0.02581 0.03993 16.03096 1.27326 1.32882 1.30658 -0.03824 -0.03769 0.00614 16.31221 1.24675 1.30531 1.27401 -0.03467 -0.03193 0.01310 16.59345 1.26849 1.27574 1.25897 -0.03126 -0.00477 0.03046 16.87470 1.23521 1.27247 1.26873 -0.03790 -0.01399 0.04053 17.15594 1.23432 1.25936 1.25912 -0.04033 -0.02502 0.05427 17.43719 1.23163 1.25523 1.28436 -0.04866 -0.03295 0.04372 17.71843 1.22322 1.23299 1.29395 -0.05774 -0.03293 0.01641 17.99968 1.28263 1.32825 1.35871 -0.04047 -0.01638 -0.01696 18.28092 1.37820 1.31698 1.34182 0.00058 -0.01343 0.02101 18.56217 1.24357 1.18164 1.24066 0.01513 0.00087 0.03005 18.84341 1.17197 1.11694 1.15943 0.00762 -0.01716 0.02923 19.12465 1.12976 1.05265 1.09261 0.00020 -0.01680 0.01595 19.40590 1.10984 1.01628 1.05461 -0.00872 -0.00670 0.01298 19.68714 1.05148 0.98346 1.00987 -0.00262 0.00208 0.02944 19.96839 0.97922 0.96884 0.96988 0.00978 0.01231 0.01257 20.24963 0.92051 0.91587 0.92195 0.03055 0.01080 -0.00761 20.53088 0.87196 0.86318 0.86762 0.03314 0.02106 -0.02117 20.81212 0.83496 0.82769 0.82603 0.02508 0.01621 -0.02003 21.09337 0.81784 0.80591 0.80476 0.01510 0.01428 -0.01923 21.37461 0.79272 0.79443 0.78605 0.01219 0.01847 -0.01750 21.65586 0.78193 0.77390 0.76395 0.01588 0.01610 -0.01922 21.93710 0.76984 0.74388 0.74541 0.01238 0.01234 -0.01965 22.21835 0.75834 0.72902 0.73003 0.00800 0.00514 -0.01729 22.49959 0.73821 0.71557 0.71712 0.00734 0.00945 -0.01235 22.78084 0.71572 0.70100 0.70151 0.00849 0.01608 -0.01402 23.06208 0.69973 0.69214 0.69442 0.00786 0.01664 -0.01644 23.34333 0.69237 0.68338 0.67384 0.01574 0.01135 -0.01985 23.62457 0.68585 0.67909 0.65657 0.01706 0.01224 -0.02413 23.90582 0.67401 0.67131 0.65185 0.01680 0.01895 -0.01992 24.18706 0.66221 0.65795 0.64241 0.01812 0.01480 -0.01470 24.46831 0.65446 0.63601 0.62548 0.01870 0.01348 -0.01200 24.74955 0.65363 0.62302 0.61460 0.01966 0.00797 -0.00813 25.03080 0.64473 0.61572 0.61779 0.01471 0.00159 0.00328 25.31204 0.63584 0.60684 0.61064 0.01080 -0.00140 0.00726 25.59329 0.62603 0.60848 0.60091 0.01042 -0.00145 0.00204 25.87453 0.61977 0.60053 0.58918 0.01072 -0.00088 0.00010 26.15578 0.60750 0.58559 0.57889 0.01031 -0.00244 -0.00291 26.43702 0.60102 0.57525 0.57298 0.01409 -0.00517 -0.00014 26.71827 0.59234 0.57034 0.56687 0.00923 -0.00372 0.00146 26.99951 0.58340 0.56435 0.56684 0.01085 0.00096 -0.00363 27.28076 0.57654 0.56548 0.55969 0.01210 0.00227 -0.00179 27.56200 0.56167 0.55962 0.55161 0.00974 0.00666 -0.00267 27.84325 0.54932 0.55052 0.54106 0.00974 0.00848 -0.00435 28.12449 0.53977 0.53893 0.53387 0.00418 0.00490 -0.00154 28.40574 0.53398 0.52630 0.52898 0.00198 0.00721 -0.00168 28.68698 0.52077 0.51552 0.52001 0.00275 0.00605 -0.00060 28.96823 0.51782 0.50487 0.50504 0.00234 0.00469 0.00306 29.24947 0.51113 0.49773 0.49361 0.00032 0.00777 0.00126 29.53072 0.49984 0.49135 0.48209 -0.00347 0.00898 0.00295 29.81196 0.48771 0.48317 0.47608 -0.00315 0.00899 0.00431 30.09321 0.48053 0.47253 0.46978 -0.00262 0.00850 0.00697 30.37445 0.47426 0.46365 0.46302 -0.00283 0.00602 0.00883 30.65570 0.46844 0.44929 0.45364 -0.00073 0.00251 0.00932 30.93694 0.45542 0.44228 0.44331 -0.00085 0.00235 0.00731 31.21819 0.44981 0.43637 0.43707 0.00241 -0.00186 0.00877 31.49943 0.44317 0.42960 0.42745 0.00265 -0.00150 0.00820 31.78068 0.43382 0.42651 0.42603 0.00329 -0.00190 0.00582 32.06192 0.42319 0.42010 0.42184 -0.00158 -0.00485 0.00410 32.34317 0.41973 0.41120 0.41958 -0.00076 -0.00525 0.00450 32.62441 0.41002 0.40601 0.41099 -0.00219 -0.00309 0.00272 32.90566 0.40357 0.39930 0.39881 -0.00124 -0.00265 0.00108 33.18690 0.39487 0.39343 0.39016 -0.00292 -0.00233 -0.00148 33.46815 0.38561 0.38446 0.38346 -0.00111 -0.00230 -0.00021 33.74939 0.37784 0.38546 0.37898 -0.00304 -0.00211 0.00294 34.03064 0.37004 0.37894 0.37223 -0.00469 -0.00109 0.00075 34.31188 0.36436 0.37124 0.36894 -0.00405 -0.00485 -0.00012 34.59313 0.35881 0.36327 0.35621 -0.00391 -0.00435 0.00190 34.87437 0.35312 0.35227 0.34740 -0.00592 -0.00523 0.00388 35.15562 0.34658 0.34679 0.34152 -0.00543 -0.00742 0.00288 35.43686 0.33898 0.34185 0.33699 -0.00360 -0.00526 0.00337 35.71811 0.32935 0.33260 0.33223 -0.00426 -0.00398 0.00394 35.99935 0.32107 0.32689 0.32423 -0.00481 -0.00371 0.00355 36.28060 0.31196 0.31870 0.31871 -0.00621 -0.00207 0.00237 36.56184 0.30323 0.31111 0.31144 -0.00438 -0.00308 0.00052 36.84309 0.29570 0.30562 0.30348 -0.00584 -0.00283 0.00045 37.12433 0.28832 0.29738 0.29809 -0.00592 -0.00176 -0.00062 37.40558 0.28498 0.29059 0.29265 -0.00327 -0.00293 -0.00098 37.68682 0.27732 0.28460 0.28522 -0.00204 -0.00189 -0.00054 37.96807 0.27034 0.27797 0.28012 -0.00234 0.00023 -0.00014 38.24931 0.26589 0.26987 0.27608 -0.00123 0.00127 0.00043 38.53055 0.26155 0.26303 0.26798 0.00150 0.00018 0.00135 38.81180 0.25579 0.25656 0.26222 0.00159 0.00022 0.00205 39.09304 0.25042 0.25142 0.25348 0.00230 0.00008 0.00046 39.37429 0.24601 0.24833 0.24762 0.00293 0.00107 -0.00023 39.65553 0.24012 0.24536 0.24372 0.00309 -0.00028 -0.00029 39.93678 0.23540 0.23991 0.24063 0.00204 -0.00052 -0.00137 40.21802 0.23131 0.23510 0.23398 0.00269 0.00044 -0.00195 40.49927 0.22812 0.23196 0.23011 0.00340 0.00044 -0.00202 40.78051 0.22327 0.22756 0.22343 0.00382 -0.00024 -0.00390 41.06176 0.21928 0.22209 0.21958 0.00395 0.00000 -0.00506 41.34300 0.21341 0.21724 0.21507 0.00434 0.00044 -0.00544 41.62425 0.21045 0.21191 0.21030 0.00396 0.00154 -0.00500 41.90549 0.20507 0.20645 0.20488 0.00363 0.00160 -0.00498 42.18674 0.20109 0.20120 0.19911 0.00395 0.00167 -0.00538 42.46798 0.19477 0.19701 0.19506 0.00386 0.00194 -0.00596 42.74923 0.19017 0.19127 0.18972 0.00370 0.00229 -0.00639 43.03047 0.18491 0.18410 0.18277 0.00437 0.00269 -0.00568 43.31172 0.17789 0.17730 0.17578 0.00365 0.00296 -0.00471 43.59296 0.16964 0.17029 0.16750 0.00355 0.00217 -0.00409 43.87421 0.16053 0.16195 0.15866 0.00340 0.00309 -0.00417 44.15545 0.15170 0.15176 0.14959 0.00385 0.00254 -0.00364 44.43670 0.14129 0.14184 0.13896 0.00385 0.00199 -0.00312 44.71794 0.13101 0.13115 0.12775 0.00337 0.00220 -0.00266 44.99919 0.12066 0.12083 0.11916 0.00358 0.00161 -0.00279 45.28043 0.11154 0.11187 0.10994 0.00391 0.00151 -0.00146 45.56168 0.10334 0.10258 0.10127 0.00335 0.00143 -0.00103 45.84292 0.09531 0.09477 0.09284 0.00306 0.00129 -0.00125 46.12417 0.08951 0.08755 0.08691 0.00289 0.00030 -0.00136 46.40541 0.08381 0.08132 0.08079 0.00254 0.00008 -0.00155 46.68666 0.07791 0.07605 0.07499 0.00248 0.00072 -0.00144 46.96790 0.07341 0.07160 0.07013 0.00255 0.00071 -0.00120 47.24915 0.06932 0.06757 0.06745 0.00213 0.00075 -0.00052 47.53039 0.06529 0.06416 0.06425 0.00183 0.00020 -0.00096 47.81164 0.06262 0.06115 0.06096 0.00159 0.00030 -0.00054 48.09288 0.05977 0.05768 0.05819 0.00206 0.00018 -0.00070 48.37413 0.05678 0.05466 0.05471 0.00201 0.00030 -0.00065 48.65537 0.05368 0.05147 0.05104 0.00161 0.00032 -0.00041 48.93662 0.04995 0.04789 0.04720 0.00157 0.00010 -0.00058 49.21786 0.04561 0.04483 0.04391 0.00102 -0.00038 -0.00027 49.49911 0.04234 0.04129 0.04094 0.00086 -0.00024 -0.00049 49.78035 0.03873 0.03793 0.03750 0.00068 -0.00014 -0.00024 50.06160 0.03526 0.03491 0.03463 0.00044 -0.00001 0.00004 50.34284 0.03236 0.03219 0.03192 0.00028 0.00010 0.00013 50.62409 0.02953 0.02954 0.02966 0.00015 -0.00007 0.00015 50.90533 0.02771 0.02734 0.02721 0.00022 -0.00026 0.00012 51.18658 0.02561 0.02549 0.02533 0.00008 -0.00028 0.00014 51.46782 0.02347 0.02408 0.02361 0.00004 -0.00012 0.00016 51.74907 0.02198 0.02277 0.02203 -0.00021 0.00003 0.00017 52.03031 0.02075 0.02164 0.02109 -0.00003 -0.00024 0.00025 52.31156 0.01972 0.02033 0.01999 -0.00022 0.00003 0.00037 52.59280 0.01896 0.01948 0.01907 -0.00025 0.00001 0.00024 52.87405 0.01822 0.01865 0.01819 -0.00028 0.00004 0.00029 53.15529 0.01764 0.01785 0.01744 -0.00037 0.00016 0.00030 53.43654 0.01686 0.01701 0.01680 -0.00050 0.00011 0.00019 53.71778 0.01632 0.01636 0.01643 -0.00053 0.00003 -0.00010 53.99903 0.01563 0.01574 0.01576 -0.00027 -0.00005 -0.00021 54.28027 0.01491 0.01500 0.01523 -0.00025 -0.00012 -0.00014 54.56152 0.01429 0.01437 0.01474 -0.00021 -0.00011 -0.00001 54.84276 0.01377 0.01366 0.01397 -0.00026 -0.00016 -0.00005 55.12401 0.01348 0.01319 0.01326 -0.00010 -0.00008 -0.00016 55.40525 0.01294 0.01286 0.01269 -0.00001 -0.00008 -0.00019 55.68650 0.01255 0.01234 0.01227 -0.00012 0.00005 -0.00018 55.96774 0.01211 0.01183 0.01177 -0.00015 0.00000 -0.00021 56.24899 0.01168 0.01131 0.01142 -0.00013 -0.00004 -0.00027 56.53023 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0.00003 -0.00000 -0.00000 0.00000 80.71729 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 80.99854 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 81.27978 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 81.56103 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 81.84227 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 82.12352 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 82.40476 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 82.68601 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00000 82.96725 0.00003 0.00003 0.00002 -0.00000 -0.00000 0.00000 83.24850 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 83.52974 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 83.81099 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 84.09223 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 2.89831 1.82333 2.77253 0.30284 -0.08969 0.60792 0.28124 1.71757 2.27660 1.44578 -0.00652 -0.04269 -0.68233 0.56249 1.23418 2.06365 1.82479 0.02074 0.06826 -0.42180 0.84373 1.83204 2.09946 2.09717 0.07269 0.00602 -0.12069 1.12498 2.05730 2.18011 2.19465 0.03534 -0.02063 -0.02411 1.40622 2.17115 2.25267 2.24778 0.00879 -0.03316 0.01157 1.68747 2.07781 2.19783 2.24633 0.14584 0.01569 -0.04677 1.96871 2.16730 2.24753 2.23443 0.14732 -0.02680 -0.01272 2.24996 2.24257 2.15876 2.26851 0.11006 0.01059 0.02348 2.53120 2.27212 2.14206 2.26728 0.05568 0.03880 0.09266 2.81245 2.37378 2.10509 2.26084 0.08105 0.13301 0.12665 3.09369 2.57354 2.20754 2.34508 0.17512 0.15813 0.25472 3.37494 1.94150 2.13882 2.04095 -0.10676 -0.06787 -0.21605 3.65618 2.07996 2.17346 2.14292 -0.07236 -0.06618 -0.11424 3.93743 2.31727 2.27910 2.28386 0.00287 -0.03916 -0.01998 4.21867 2.17068 2.35100 2.25363 0.03702 -0.00797 -0.03455 4.49992 1.87716 2.27034 2.23173 -0.16114 -0.05720 -0.14905 4.78116 2.02471 2.24551 2.22728 -0.14009 0.00571 -0.05591 5.06241 2.14773 2.19820 2.31129 -0.11227 0.00943 -0.02700 5.34365 2.25107 2.24914 2.35271 -0.05166 0.02510 -0.04426 5.62490 2.21747 2.25574 2.30778 -0.06768 -0.01524 -0.03961 5.90614 2.27815 2.31382 2.35014 -0.06370 -0.00114 -0.05768 6.18739 2.23022 2.35598 2.39838 -0.07777 0.00123 0.00178 6.46863 2.27389 2.41521 2.43365 -0.02412 -0.00491 0.02810 6.74988 2.30493 2.44476 2.51602 -0.02763 0.00767 0.00925 7.03112 2.33956 2.54133 2.65307 -0.02001 0.00226 0.03678 7.31237 2.38619 2.62585 2.80024 -0.02815 0.03969 0.02385 7.59361 2.42297 2.55392 2.42366 -0.08210 -0.14448 -0.02930 7.87486 2.50034 2.45867 2.51221 -0.07618 -0.02078 -0.01673 8.15610 2.57136 2.52536 2.50546 0.00954 -0.07844 0.02560 8.43735 2.55168 2.60458 2.50309 0.01966 -0.02384 0.06000 8.71859 2.56956 2.57375 2.58751 -0.01876 -0.00866 0.05532 8.99984 2.58531 2.61469 2.51677 0.02565 -0.00962 0.06336 9.28108 2.31483 2.52715 2.43696 -0.10966 -0.07052 -0.03126 9.56233 2.22161 2.39453 2.44338 -0.19955 -0.08825 -0.05714 9.84357 2.25198 2.34095 2.40988 -0.20852 -0.03038 -0.06411 10.12482 2.27804 2.30770 2.38477 -0.12565 -0.00627 -0.07209 10.40606 2.24259 2.28528 2.27488 -0.09825 -0.03104 -0.05168 10.68731 2.15085 2.30225 2.22893 -0.03602 -0.03308 -0.02443 10.96855 2.14334 2.23313 2.19544 0.00001 0.02424 -0.04918 11.24980 2.05899 2.19339 2.03739 -0.05053 0.01735 -0.00959 11.53104 2.06661 2.15864 1.96504 -0.07581 0.03182 0.04214 11.81229 2.11331 2.14005 2.00820 -0.05576 0.03286 0.01394 12.09353 2.12364 2.10301 1.93728 -0.05421 0.00161 0.01744 12.37478 2.08910 2.08712 1.93595 -0.05608 -0.00459 0.03590 12.65602 1.95505 2.01975 1.87369 -0.07211 -0.05191 0.05459 12.93727 1.86454 1.80240 1.84404 -0.06841 -0.05894 0.05029 13.21851 1.71685 1.67552 1.71892 0.00534 -0.01446 0.00875 13.49976 1.66264 1.54972 1.63097 0.01243 0.01505 -0.00557 13.78100 1.47824 1.39488 1.42175 -0.01394 0.05828 0.03501 14.06225 1.34872 1.30119 1.32352 -0.00601 0.01682 0.04516 14.34349 1.27267 1.21855 1.23495 0.02203 -0.00002 0.01488 14.62474 1.28000 1.18058 1.15443 0.02076 0.00625 -0.00877 14.90598 1.25198 1.15658 1.12080 0.04210 -0.00018 0.01682 15.18723 1.19066 1.20641 1.14292 0.05559 0.00637 0.01129 15.46847 1.16928 1.16762 1.16853 0.05408 0.00720 -0.00421 15.74972 1.17618 1.09227 1.12777 0.06535 -0.01153 -0.02197 16.03096 1.16913 1.05817 1.11493 0.05575 0.00942 -0.02449 16.31221 1.16581 1.06344 1.09075 0.04528 0.03104 0.00856 16.59345 1.13022 1.03853 1.08076 0.04421 0.01522 0.00765 16.87470 1.10113 1.02247 1.06998 0.03785 0.00829 0.00256 17.15594 1.09773 1.00845 1.06859 0.03886 0.00264 -0.01664 17.43719 1.05881 0.97009 1.02791 0.03135 0.01740 -0.04408 17.71843 1.05941 0.98772 1.01687 0.06359 0.03324 -0.04716 17.99968 1.08426 0.97365 0.98230 0.07472 0.03440 -0.04812 18.28092 0.88313 0.76577 0.75827 0.09231 0.01180 0.01037 18.56217 0.79496 0.71576 0.72626 0.06228 0.02758 -0.01207 18.84341 0.78032 0.70380 0.68739 0.03997 0.01509 -0.02402 19.12465 0.76278 0.69886 0.67902 0.03838 0.03227 -0.03813 19.40590 0.72564 0.70181 0.68092 0.04645 0.04120 -0.02034 19.68714 0.68392 0.70754 0.66003 0.05236 0.03833 -0.03391 19.96839 0.66361 0.68207 0.65111 0.06035 0.03113 -0.05256 20.24963 0.66998 0.66138 0.63723 0.05354 0.03163 -0.05549 20.53088 0.67860 0.66399 0.64371 0.02886 0.02432 -0.03558 20.81212 0.70038 0.68538 0.65916 0.01802 0.01515 -0.02849 21.09337 0.71511 0.70183 0.67993 0.01619 0.01737 -0.02126 21.37461 0.72106 0.70410 0.68126 0.01998 0.01169 -0.01922 21.65586 0.73068 0.69886 0.68909 0.01593 0.00965 -0.01649 21.93710 0.73386 0.69905 0.69239 0.01436 0.00429 -0.01309 22.21835 0.72931 0.71582 0.70595 0.01239 0.00797 -0.00583 22.49959 0.72683 0.72021 0.70631 0.01781 0.01130 -0.01055 22.78084 0.72659 0.72508 0.71110 0.01617 0.01298 -0.00974 23.06208 0.73842 0.73134 0.70740 0.02263 0.00184 -0.00968 23.34333 0.74478 0.73331 0.70703 0.01996 0.00213 -0.00872 23.62457 0.74125 0.73223 0.71369 0.01557 0.00729 0.00111 23.90582 0.74173 0.72564 0.72188 0.01381 0.00090 0.00552 24.18706 0.74190 0.71610 0.71691 0.01269 -0.00471 0.00829 24.46831 0.75105 0.71976 0.72364 0.00927 -0.00700 0.01038 24.74955 0.74332 0.72213 0.72485 0.00362 -0.01131 0.01395 25.03080 0.74065 0.72909 0.73292 0.00117 -0.00976 0.01301 25.31204 0.73690 0.73102 0.72572 -0.00069 -0.00682 0.00555 25.59329 0.72860 0.73335 0.72319 0.00423 -0.00167 -0.00153 25.87453 0.72922 0.72264 0.71867 0.00446 -0.00271 0.00006 26.15578 0.72853 0.72165 0.72252 0.00334 -0.00180 -0.00093 26.43702 0.72177 0.72401 0.72398 0.00042 0.00003 0.00198 26.71827 0.71918 0.72567 0.72475 -0.00032 0.00614 -0.00158 26.99951 0.71699 0.72591 0.72325 0.00039 0.00793 -0.00246 27.28076 0.70706 0.72345 0.71412 -0.00220 0.00697 0.00204 27.56200 0.70316 0.71470 0.71073 -0.00329 0.00760 -0.00069 27.84325 0.70210 0.70829 0.70779 -0.00681 0.00307 0.00560 28.12449 0.70538 0.69943 0.70887 -0.00861 0.00043 0.00250 28.40574 0.69856 0.69739 0.70303 -0.00593 0.00213 0.00380 28.68698 0.70062 0.69468 0.69512 -0.00357 0.00014 0.00646 28.96823 0.70131 0.69618 0.68895 -0.00452 0.00183 0.00517 29.24947 0.69391 0.69792 0.69064 -0.00652 0.00149 0.00387 29.53072 0.69015 0.69336 0.69280 -0.00491 -0.00097 0.00535 29.81196 0.69215 0.69072 0.69410 -0.00116 -0.00363 0.00621 30.09321 0.69131 0.68900 0.69394 -0.00021 -0.00466 0.00446 30.37445 0.68878 0.68494 0.68875 0.00041 -0.00960 0.00315 30.65570 0.68693 0.68487 0.68885 0.00210 -0.00831 -0.00107 30.93694 0.68399 0.68967 0.68879 0.00351 -0.00801 -0.00140 31.21819 0.68316 0.69071 0.68843 0.00162 -0.00903 -0.00095 31.49943 0.68273 0.69264 0.69169 -0.00000 -0.00511 -0.00461 31.78068 0.67853 0.69140 0.69333 -0.00213 -0.00716 -0.00593 32.06192 0.67944 0.68982 0.69251 -0.00291 -0.00648 -0.00660 32.34317 0.67807 0.68823 0.68728 -0.00238 -0.00137 -0.00465 32.62441 0.67447 0.68841 0.68034 -0.00159 -0.00100 -0.00577 32.90566 0.67642 0.68695 0.67871 -0.00085 -0.00159 -0.00681 33.18690 0.67356 0.68667 0.67985 0.00017 -0.00132 -0.00521 33.46815 0.67303 0.68566 0.68274 -0.00172 -0.00093 -0.00114 33.74939 0.67291 0.68817 0.68103 -0.00201 -0.00201 -0.00292 34.03064 0.67471 0.68127 0.68127 0.00053 -0.00261 -0.00480 34.31188 0.67267 0.67684 0.67455 -0.00070 -0.00323 -0.00205 34.59313 0.67347 0.67544 0.67365 0.00074 -0.00127 0.00027 34.87437 0.67249 0.67556 0.67525 0.00048 -0.00220 -0.00339 35.15562 0.66827 0.67646 0.67782 0.00345 0.00020 -0.00181 35.43686 0.66702 0.67327 0.67668 0.00305 0.00324 -0.00329 35.71811 0.66637 0.67303 0.67593 0.00245 0.00338 -0.00416 35.99935 0.66467 0.67347 0.67514 0.00231 0.00278 -0.00495 36.28060 0.66628 0.67116 0.67481 0.00368 0.00213 -0.00719 36.56184 0.66760 0.67163 0.67309 0.00455 0.00250 -0.00637 36.84309 0.66882 0.67241 0.67420 0.00487 0.00355 -0.00545 37.12433 0.67283 0.67077 0.67534 0.00768 0.00278 -0.00546 37.40558 0.67395 0.67257 0.67328 0.00878 0.00323 -0.00471 37.68682 0.67271 0.67307 0.67451 0.00774 0.00582 -0.00352 37.96807 0.67634 0.67287 0.67612 0.00817 0.00456 -0.00268 38.24931 0.67904 0.67238 0.67460 0.00887 0.00383 -0.00347 38.53055 0.67852 0.67564 0.67349 0.00917 0.00235 -0.00382 38.81180 0.67905 0.67658 0.67323 0.00733 0.00284 -0.00518 39.09304 0.68116 0.68007 0.67374 0.00744 0.00248 -0.00665 39.37429 0.68165 0.68282 0.67693 0.00652 0.00195 -0.00591 39.65553 0.68183 0.68165 0.67887 0.00519 0.00170 -0.00617 39.93678 0.68266 0.68162 0.67828 0.00576 0.00230 -0.00679 40.21802 0.68491 0.68295 0.67865 0.00607 0.00263 -0.00591 40.49927 0.68441 0.68224 0.67883 0.00534 0.00208 -0.00658 40.78051 0.68428 0.68087 0.67826 0.00506 0.00250 -0.00682 41.06176 0.68376 0.68058 0.67967 0.00469 0.00246 -0.00543 41.34300 0.68356 0.67983 0.67846 0.00385 0.00320 -0.00435 41.62425 0.68380 0.67894 0.67726 0.00324 0.00347 -0.00378 41.90549 0.68221 0.67805 0.67714 0.00338 0.00257 -0.00360 42.18674 0.68047 0.67772 0.67622 0.00308 0.00264 -0.00296 42.46798 0.67980 0.67671 0.67594 0.00272 0.00224 -0.00259 42.74923 0.67863 0.67416 0.67285 0.00251 0.00252 -0.00136 43.03047 0.67578 0.67204 0.67138 0.00204 0.00194 0.00020 43.31172 0.67372 0.67207 0.66960 0.00150 0.00049 0.00097 43.59296 0.67097 0.66946 0.66727 0.00178 0.00110 0.00044 43.87421 0.67004 0.66710 0.66658 0.00171 0.00056 0.00088 44.15545 0.66927 0.66629 0.66593 0.00139 0.00033 0.00094 44.43670 0.66981 0.66711 0.66695 0.00122 -0.00031 0.00118 44.71794 0.67134 0.66819 0.66949 0.00062 -0.00066 0.00108 44.99919 0.67443 0.67230 0.67314 0.00087 -0.00055 0.00163 45.28043 0.67930 0.67573 0.67717 0.00027 -0.00083 0.00180 45.56168 0.68432 0.68073 0.68177 -0.00007 -0.00066 0.00087 45.84292 0.68981 0.68606 0.68756 -0.00010 -0.00104 0.00101 46.12417 0.69588 0.69253 0.69400 -0.00038 -0.00126 0.00032 46.40541 0.70095 0.69862 0.69896 -0.00060 -0.00036 0.00071 46.68666 0.70659 0.70496 0.70525 -0.00036 -0.00016 0.00077 46.96790 0.71230 0.71037 0.71210 -0.00074 -0.00037 0.00115 47.24915 0.71762 0.71641 0.71789 -0.00092 -0.00066 0.00099 47.53039 0.72305 0.72171 0.72274 -0.00082 -0.00068 0.00094 47.81164 0.72788 0.72635 0.72713 -0.00049 -0.00043 0.00078 48.09288 0.73213 0.73076 0.73110 -0.00066 -0.00031 0.00048 48.37413 0.73570 0.73491 0.73470 -0.00104 -0.00031 0.00078 48.65537 0.73939 0.73862 0.73833 -0.00098 -0.00050 0.00059 48.93662 0.74223 0.74301 0.74264 -0.00141 -0.00070 0.00063 49.21786 0.74619 0.74674 0.74736 -0.00145 -0.00051 0.00055 49.49911 0.75061 0.75099 0.75143 -0.00109 -0.00004 0.00048 49.78035 0.75481 0.75539 0.75583 -0.00116 0.00011 0.00079 50.06160 0.75921 0.75980 0.76018 -0.00105 -0.00002 0.00047 50.34284 0.76404 0.76450 0.76488 -0.00101 -0.00005 0.00055 50.62409 0.76915 0.76900 0.76907 -0.00080 -0.00022 0.00025 50.90533 0.77370 0.77381 0.77393 -0.00078 -0.00013 0.00018 51.18658 0.77783 0.77862 0.77839 -0.00064 0.00013 0.00024 51.46782 0.78262 0.78288 0.78272 -0.00073 0.00029 0.00001 51.74907 0.78720 0.78720 0.78732 -0.00047 0.00013 0.00012 52.03031 0.79154 0.79104 0.79152 -0.00045 0.00009 -0.00002 52.31156 0.79565 0.79504 0.79533 -0.00041 0.00030 -0.00021 52.59280 0.79972 0.79878 0.79906 -0.00028 0.00020 -0.00024 52.87405 0.80321 0.80249 0.80278 -0.00024 0.00023 -0.00032 53.15529 0.80681 0.80576 0.80634 -0.00016 0.00017 -0.00048 53.43654 0.81002 0.80921 0.80973 -0.00005 -0.00002 -0.00063 53.71778 0.81321 0.81246 0.81294 0.00021 0.00009 -0.00058 53.99903 0.81625 0.81543 0.81594 0.00037 0.00000 -0.00054 54.28027 0.81931 0.81840 0.81887 0.00029 0.00004 -0.00032 54.56152 0.82227 0.82132 0.82163 0.00035 0.00009 -0.00043 54.84276 0.82524 0.82420 0.82413 0.00047 0.00016 -0.00054 55.12401 0.82801 0.82722 0.82713 0.00048 0.00021 -0.00050 55.40525 0.83071 0.82993 0.82980 0.00036 0.00028 -0.00053 55.68650 0.83336 0.83245 0.83248 0.00032 0.00019 -0.00045 55.96774 0.83593 0.83515 0.83522 0.00047 0.00019 -0.00054 56.24899 0.83858 0.83772 0.83786 0.00044 0.00013 -0.00049 56.53023 0.84100 0.84028 0.84044 0.00051 0.00016 -0.00050 56.81148 0.84326 0.84295 0.84279 0.00055 0.00018 -0.00048 57.09272 0.84572 0.84545 0.84515 0.00051 0.00017 -0.00048 57.37396 0.84797 0.84772 0.84730 0.00056 0.00023 -0.00054 57.65521 0.85024 0.84996 0.84939 0.00064 0.00030 -0.00045 57.93645 0.85218 0.85221 0.85148 0.00070 0.00028 -0.00040 58.21770 0.85413 0.85401 0.85355 0.00067 0.00031 -0.00044 58.49894 0.85607 0.85587 0.85553 0.00067 0.00033 -0.00041 58.78019 0.85787 0.85767 0.85739 0.00074 0.00034 -0.00037 59.06143 0.85962 0.85914 0.85908 0.00070 0.00024 -0.00025 59.34268 0.86137 0.86078 0.86084 0.00061 0.00027 -0.00025 59.62392 0.86303 0.86247 0.86252 0.00061 0.00023 -0.00023 59.90517 0.86458 0.86412 0.86404 0.00054 0.00025 -0.00021 60.18641 0.86601 0.86557 0.86552 0.00047 0.00018 -0.00014 60.46766 0.86757 0.86683 0.86702 0.00039 0.00028 -0.00013 60.74890 0.86907 0.86847 0.86864 0.00042 0.00020 -0.00021 61.03015 0.87055 0.87000 0.87001 0.00036 0.00033 -0.00013 61.31139 0.87185 0.87136 0.87136 0.00035 0.00035 -0.00010 61.59264 0.87311 0.87262 0.87281 0.00034 0.00036 -0.00008 61.87388 0.87440 0.87379 0.87423 0.00034 0.00034 -0.00006 62.15513 0.87555 0.87501 0.87534 0.00035 0.00029 -0.00007 62.43637 0.87681 0.87624 0.87660 0.00025 0.00019 -0.00008 62.71762 0.87798 0.87752 0.87790 0.00022 0.00024 0.00005 62.99886 0.87939 0.87882 0.87920 0.00023 0.00018 0.00001 63.28011 0.88052 0.88009 0.88023 0.00024 0.00021 0.00002 63.56135 0.88163 0.88117 0.88115 0.00013 0.00018 0.00004 63.84260 0.88256 0.88218 0.88218 0.00019 0.00014 0.00007 64.12384 0.88357 0.88304 0.88304 0.00016 0.00016 0.00018 64.40509 0.88432 0.88396 0.88388 0.00021 0.00017 0.00018 64.68633 0.88512 0.88471 0.88464 0.00010 0.00016 0.00015 64.96758 0.88602 0.88562 0.88569 0.00002 0.00008 0.00009 65.24882 0.88681 0.88649 0.88650 -0.00010 0.00003 0.00002 65.53007 0.88765 0.88723 0.88750 -0.00006 -0.00002 0.00001 65.81131 0.88861 0.88820 0.88851 -0.00010 -0.00006 0.00001 66.09256 0.88963 0.88928 0.88946 -0.00015 -0.00002 0.00001 66.37380 0.89078 0.89043 0.89054 -0.00011 0.00002 0.00001 66.65505 0.89202 0.89161 0.89169 -0.00003 0.00000 0.00007 66.93629 0.89323 0.89268 0.89281 -0.00004 0.00005 0.00005 67.21754 0.89441 0.89385 0.89397 0.00002 0.00007 0.00009 67.49878 0.89563 0.89515 0.89519 -0.00000 0.00009 0.00005 67.78003 0.89687 0.89644 0.89652 0.00010 0.00007 0.00001 68.06127 0.89821 0.89778 0.89786 0.00011 0.00008 -0.00004 68.34252 0.89953 0.89915 0.89918 0.00012 0.00008 -0.00006 68.62376 0.90081 0.90048 0.90050 0.00015 0.00008 -0.00006 68.90501 0.90209 0.90178 0.90173 0.00015 0.00008 -0.00007 69.18625 0.90338 0.90302 0.90300 0.00017 0.00009 -0.00008 69.46750 0.90456 0.90420 0.90416 0.00018 0.00010 -0.00010 69.74874 0.90566 0.90535 0.90530 0.00020 0.00011 -0.00009 70.02999 0.90679 0.90648 0.90641 0.00020 0.00011 -0.00009 70.31123 0.90790 0.90758 0.90752 0.00020 0.00010 -0.00009 70.59248 0.90898 0.90865 0.90861 0.00020 0.00010 -0.00009 70.87372 0.91002 0.90969 0.90965 0.00020 0.00010 -0.00010 71.15497 0.91102 0.91068 0.91065 0.00019 0.00010 -0.00010 71.43621 0.91199 0.91165 0.91162 0.00020 0.00010 -0.00010 71.71746 0.91293 0.91259 0.91256 0.00020 0.00010 -0.00010 71.99870 0.91385 0.91351 0.91348 0.00020 0.00010 -0.00010 72.27995 0.91475 0.91441 0.91438 0.00020 0.00011 -0.00011 72.56119 0.91562 0.91529 0.91526 0.00020 0.00011 -0.00011 72.84244 0.91648 0.91615 0.91612 0.00020 0.00011 -0.00011 73.12368 0.91732 0.91699 0.91696 0.00020 0.00011 -0.00011 73.40493 0.91814 0.91781 0.91778 0.00020 0.00011 -0.00011 73.68617 0.91895 0.91862 0.91859 0.00020 0.00011 -0.00011 73.96742 0.91974 0.91941 0.91938 0.00020 0.00011 -0.00011 74.24866 0.92052 0.92019 0.92016 0.00020 0.00011 -0.00011 74.52991 0.92128 0.92096 0.92092 0.00020 0.00011 -0.00012 74.81115 0.92203 0.92171 0.92167 0.00020 0.00011 -0.00012 75.09240 0.92276 0.92244 0.92241 0.00020 0.00011 -0.00012 75.37364 0.92349 0.92317 0.92313 0.00020 0.00011 -0.00012 75.65489 0.92420 0.92388 0.92385 0.00020 0.00011 -0.00012 75.93613 0.92490 0.92458 0.92455 0.00020 0.00010 -0.00012 76.21738 0.92558 0.92527 0.92523 0.00020 0.00010 -0.00012 76.49862 0.92626 0.92595 0.92591 0.00020 0.00010 -0.00012 76.77986 0.92692 0.92662 0.92658 0.00020 0.00010 -0.00012 77.06111 0.92758 0.92727 0.92724 0.00020 0.00010 -0.00012 77.34235 0.92822 0.92792 0.92788 0.00020 0.00010 -0.00012 77.62360 0.92886 0.92856 0.92852 0.00020 0.00010 -0.00012 77.90484 0.92948 0.92918 0.92915 0.00020 0.00010 -0.00012 78.18609 0.93010 0.92980 0.92976 0.00020 0.00010 -0.00012 78.46733 0.93071 0.93041 0.93037 0.00020 0.00010 -0.00012 78.74858 0.93130 0.93101 0.93097 0.00020 0.00010 -0.00012 79.02982 0.93189 0.93160 0.93156 0.00020 0.00010 -0.00012 79.31107 0.93247 0.93218 0.93214 0.00020 0.00010 -0.00012 79.59231 0.93305 0.93275 0.93272 0.00020 0.00010 -0.00012 79.87356 0.93361 0.93332 0.93328 0.00020 0.00010 -0.00012 80.15480 0.93416 0.93388 0.93384 0.00020 0.00010 -0.00012 80.43605 0.93471 0.93443 0.93439 0.00020 0.00010 -0.00012 80.71729 0.93525 0.93497 0.93493 0.00019 0.00010 -0.00012 80.99854 0.93579 0.93551 0.93546 0.00019 0.00010 -0.00012 81.27978 0.93631 0.93603 0.93599 0.00019 0.00010 -0.00012 81.56103 0.93683 0.93655 0.93651 0.00019 0.00010 -0.00012 81.84227 0.93734 0.93707 0.93703 0.00019 0.00010 -0.00012 82.12352 0.93785 0.93757 0.93753 0.00019 0.00010 -0.00012 82.40476 0.93835 0.93807 0.93803 0.00019 0.00010 -0.00012 82.68601 0.93884 0.93857 0.93853 0.00019 0.00010 -0.00012 82.96725 0.93932 0.93905 0.93901 0.00019 0.00010 -0.00012 83.24850 0.93980 0.93953 0.93949 0.00019 0.00010 -0.00012 83.52974 0.94027 0.94001 0.93997 0.00019 0.00009 -0.00012 83.81099 0.94074 0.94048 0.94044 0.00019 0.00009 -0.00012 84.09223 0.94120 0.94094 0.94090 0.00019 0.00009 -0.00012 The outermost node in the dielectric function lies at epsilon= -1.0 -------------------------------------------------------------------------------------------------------- volume of typ 1: 4.6 % volume of typ 2: 7.5 % volume of typ 3: 0.8 % volume of typ 4: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.669 1.331 0.079 2.078 2 0.676 1.327 0.076 2.079 3 0.668 1.345 0.082 2.095 4 0.668 1.373 0.071 2.112 5 0.636 1.295 0.137 2.069 6 0.671 1.357 0.085 2.113 7 0.672 1.336 0.081 2.089 8 0.678 1.350 0.081 2.109 9 0.671 1.375 0.090 2.136 10 0.638 1.321 0.159 2.118 11 0.667 1.345 0.085 2.098 12 0.671 1.351 0.086 2.109 13 0.673 1.351 0.083 2.107 14 0.664 1.355 0.079 2.099 15 0.635 1.295 0.138 2.068 16 0.715 1.728 0.093 2.536 17 0.822 1.076 0.075 1.973 18 0.679 1.368 0.088 2.135 19 0.670 1.364 0.089 2.124 20 0.671 1.378 0.136 2.185 21 0.679 1.391 0.051 2.121 22 0.694 1.435 0.064 2.193 23 0.687 1.402 0.054 2.144 24 0.705 1.635 0.057 2.397 25 0.685 1.449 0.155 2.289 26 0.665 1.318 0.088 2.070 27 0.670 1.336 0.083 2.089 28 0.679 1.282 0.073 2.033 29 0.694 1.427 0.055 2.175 30 0.686 1.662 0.055 2.402 31 0.672 1.285 0.078 2.035 32 0.672 1.306 0.080 2.058 33 0.666 1.320 0.089 2.075 34 0.689 1.810 0.086 2.584 35 0.652 1.345 0.145 2.141 36 0.658 1.343 0.109 2.109 37 0.657 1.323 0.118 2.099 38 0.666 1.357 0.085 2.108 39 0.665 1.360 0.089 2.114 40 0.644 1.325 0.146 2.115 41 0.670 1.351 0.083 2.104 42 0.665 1.358 0.092 2.114 43 0.665 1.350 0.084 2.098 44 0.666 1.376 0.078 2.121 45 0.637 1.308 0.143 2.088 46 0.664 1.364 0.097 2.125 47 0.696 1.872 0.097 2.665 48 0.672 1.345 0.086 2.104 49 0.698 1.733 0.059 2.490 50 0.642 1.301 0.138 2.081 51 0.688 1.505 0.036 2.229 52 0.672 1.414 0.055 2.140 53 0.663 1.360 0.054 2.078 54 0.652 1.295 0.106 2.053 55 0.636 1.302 0.142 2.080 56 0.677 1.347 0.081 2.105 57 0.664 1.332 0.083 2.080 58 0.665 1.345 0.087 2.098 59 0.660 1.342 0.114 2.116 60 0.637 1.297 0.138 2.072 61 1.484 3.717 0.012 5.214 62 1.482 3.722 0.011 5.215 63 1.481 3.728 0.011 5.220 64 1.483 3.727 0.012 5.221 65 1.485 3.736 0.012 5.233 66 1.482 3.717 0.011 5.210 67 1.481 3.721 0.011 5.212 68 1.482 3.720 0.012 5.214 69 1.481 3.726 0.012 5.219 70 1.483 3.726 0.013 5.222 71 1.484 3.734 0.012 5.231 72 1.485 3.733 0.012 5.230 73 1.484 3.744 0.012 5.240 74 1.483 3.731 0.012 5.226 75 1.483 3.734 0.011 5.229 76 1.484 3.736 0.012 5.232 77 1.484 3.715 0.007 5.207 78 1.483 3.762 0.014 5.259 79 1.484 3.754 0.014 5.252 80 1.485 3.740 0.013 5.238 81 1.485 3.729 0.012 5.227 82 1.484 3.725 0.012 5.222 83 1.484 3.732 0.012 5.228 84 1.488 3.768 0.014 5.269 85 1.485 3.733 0.012 5.230 86 1.484 3.736 0.012 5.233 87 1.484 3.727 0.012 5.223 88 1.483 3.741 0.012 5.236 89 1.486 3.714 0.013 5.213 90 1.483 3.728 0.012 5.224 91 1.490 3.839 0.018 5.346 92 1.490 3.841 0.017 5.348 93 1.484 3.734 0.012 5.231 94 1.491 3.728 0.014 5.233 95 1.492 3.776 0.012 5.280 96 1.486 3.735 0.013 5.233 97 1.488 3.743 0.014 5.245 98 1.489 3.721 0.013 5.223 99 1.484 3.711 0.013 5.207 100 1.484 3.716 0.013 5.213 101 1.486 3.767 0.012 5.265 102 1.490 3.737 0.012 5.239 103 1.488 3.741 0.014 5.243 104 1.488 3.753 0.015 5.256 105 1.537 4.273 0.009 5.819 106 1.485 3.732 0.012 5.230 107 1.488 3.804 0.014 5.306 108 1.485 3.737 0.013 5.235 109 1.484 3.749 0.014 5.247 110 1.487 3.732 0.014 5.233 111 1.484 3.737 0.013 5.234 112 1.486 3.723 0.013 5.222 113 1.485 3.763 0.013 5.262 114 1.486 3.728 0.013 5.226 115 1.486 3.764 0.014 5.263 116 1.486 3.724 0.011 5.222 117 1.485 3.692 0.011 5.188 118 1.479 1.989 0.008 3.476 119 1.489 3.750 0.013 5.252 120 1.484 3.753 0.012 5.249 121 1.488 3.749 0.013 5.250 122 1.486 3.726 0.013 5.225 123 1.487 3.734 0.013 5.233 124 1.487 3.744 0.013 5.244 125 1.492 3.766 0.011 5.269 126 1.488 3.715 0.014 5.217 127 1.491 3.848 0.018 5.357 128 1.488 3.751 0.015 5.254 129 1.485 3.741 0.014 5.240 130 1.489 3.762 0.015 5.265 131 1.484 3.734 0.013 5.231 132 1.484 3.731 0.012 5.227 133 1.483 3.733 0.012 5.228 134 1.486 3.724 0.013 5.224 135 1.486 3.735 0.011 5.232 136 1.487 3.745 0.011 5.243 137 1.480 1.947 0.008 3.435 138 1.486 3.744 0.014 5.244 139 1.485 3.760 0.013 5.258 140 1.487 3.723 0.013 5.223 141 1.490 3.739 0.013 5.243 142 1.487 3.736 0.013 5.236 143 1.488 3.754 0.012 5.254 144 1.488 3.738 0.014 5.240 145 1.486 3.722 0.012 5.219 146 1.485 3.734 0.013 5.231 147 1.486 3.733 0.012 5.231 148 1.484 3.748 0.013 5.245 149 1.489 3.708 0.014 5.211 150 1.484 3.748 0.013 5.244 151 1.492 3.774 0.012 5.278 152 1.489 3.718 0.014 5.222 153 1.493 3.859 0.020 5.371 154 1.492 3.870 0.020 5.382 155 1.487 3.732 0.013 5.231 156 1.495 3.773 0.012 5.281 157 1.486 3.731 0.013 5.230 158 1.488 3.756 0.014 5.257 159 1.487 3.733 0.014 5.234 160 1.488 3.737 0.016 5.241 161 1.488 3.749 0.013 5.250 162 1.504 3.585 0.009 5.099 163 1.491 3.745 0.010 5.246 164 1.458 0.007 0.000 1.465 165 1.487 3.716 0.011 5.213 166 1.489 3.902 0.001 5.392 167 1.484 3.746 0.011 5.241 168 1.485 3.717 0.013 5.215 169 1.485 3.745 0.014 5.244 170 1.484 3.713 0.013 5.210 171 1.490 3.755 0.009 5.254 172 1.536 4.265 0.010 5.810 173 1.484 3.720 0.013 5.217 174 1.484 3.708 0.011 5.203 175 1.483 3.749 0.012 5.244 176 1.488 3.752 0.011 5.252 177 1.487 3.754 0.013 5.255 178 1.484 3.732 0.012 5.228 179 1.485 3.744 0.012 5.241 180 1.483 3.733 0.012 5.229 181 1.251 2.938 0.020 4.209 182 1.283 3.039 0.020 4.342 183 1.242 2.975 0.021 4.238 184 1.283 2.867 0.025 4.175 185 1.291 2.941 0.032 4.264 186 1.306 2.731 0.025 4.062 187 1.263 3.019 0.030 4.312 188 1.250 3.028 0.028 4.307 189 1.245 2.965 0.019 4.230 190 1.289 3.090 0.030 4.409 191 1.245 2.958 0.019 4.222 192 1.255 2.956 0.021 4.233 193 0.168 0.002 0.000 0.170 194 0.169 0.002 0.000 0.171 -------------------------------------------------- tot 234.24 561.38 7.29 802.91 total amount of memory used by VASP MPI-rank0 3272239. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 23950. kBytes fftplans : 24743. kBytes grid : 63739. kBytes one-center: 595. kBytes wavefun : 3129212. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 4274.293 User time (sec): 4184.095 System time (sec): 90.198 Elapsed time (sec): 4276.662 Maximum memory used (kb): 7828084. Average memory used (kb): N/A Minor page faults: 125295 Major page faults: 21 Voluntary context switches: 44952