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 2025.07.25 20:36:15 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: LRPA = .TRUE. SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true PREC = Accurate 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 = 2997 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 0.32 0.75 0.73 NEDOS = 3000 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 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 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 POTCAR: PAW_PBE N 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 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 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06 0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06 1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06 1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06 0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06 1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06 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 1.70 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06 0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06 1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05 1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05 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 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06 0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06 1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06 1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-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 H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 3 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) POSCAR: Optical_BPADAODA_6_geofrom953_RPA_true 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 0.990 0.094 0.815- 4 1.38 2 1.39 8 1.47 2 0.007 0.170 0.802- 3 1.38 1 1.39 7 1.46 3 0.038 0.195 0.734- 259 1.08 2 1.38 6 1.39 4 0.006 0.038 0.762- 260 1.09 1 1.38 5 1.41 5 0.042 0.064 0.695- 443 1.37 6 1.40 4 1.41 6 0.055 0.141 0.680- 261 1.09 3 1.39 5 1.40 7 0.003 0.212 0.873- 441 1.22 429 1.42 2 1.46 8 0.963 0.088 0.895- 442 1.23 429 1.43 1 1.47 9 0.019 0.964 0.608- 443 1.38 12 1.39 10 1.39 10 0.050 0.910 0.559- 263 1.09 11 1.39 9 1.39 11 0.003 0.855 0.527- 262 1.09 10 1.39 14 1.41 12 0.941 0.967 0.622- 264 1.09 13 1.38 9 1.39 13 0.895 0.911 0.591- 265 1.09 12 1.38 14 1.40 14 0.924 0.854 0.544- 13 1.40 11 1.41 15 1.52 15 0.869 0.799 0.506- 14 1.52 16 1.53 29 1.54 28 1.54 16 0.847 0.834 0.429- 17 1.39 19 1.40 15 1.53 17 0.772 0.832 0.403- 267 1.09 18 1.39 16 1.39 18 0.753 0.858 0.331- 266 1.09 17 1.39 21 1.39 19 0.900 0.869 0.382- 268 1.09 20 1.39 16 1.40 20 0.883 0.893 0.308- 269 1.08 19 1.39 21 1.40 21 0.809 0.884 0.281- 444 1.39 18 1.39 20 1.40 22 0.793 0.879 0.139- 23 1.37 444 1.37 25 1.45 23 0.749 0.908 0.082- 271 1.08 22 1.37 24 1.42 24 0.749 0.875 0.008- 270 1.08 27 1.36 23 1.42 25 0.824 0.802 0.131- 272 1.07 22 1.45 26 1.49 122 1.74 26 0.840 0.782 0.051- 30 1.36 27 1.44 25 1.49 27 0.791 0.812 0.993- 24 1.36 26 1.44 31 1.47 28 0.798 0.785 0.556- 275 1.10 274 1.10 273 1.10 15 1.54 29 0.906 0.722 0.488- 276 1.10 277 1.10 278 1.10 15 1.54 30 0.898 0.744 0.014- 26 1.36 446 1.38 430 1.44 31 0.813 0.779 0.919- 445 1.24 430 1.43 27 1.47 32 0.897 0.665 0.894- 33 1.41 35 1.41 430 1.42 33 0.868 0.652 0.821- 280 1.09 34 1.40 32 1.41 34 0.882 0.583 0.784- 279 1.09 37 1.40 33 1.40 35 0.941 0.608 0.929- 281 1.09 36 1.39 32 1.41 36 0.958 0.540 0.890- 282 1.09 37 1.39 35 1.39 37 0.928 0.528 0.817- 36 1.39 34 1.40 447 1.40 38 0.908 0.394 0.796- 39 1.39 41 1.39 447 1.39 39 0.887 0.376 0.870- 284 1.08 38 1.39 40 1.39 40 0.853 0.306 0.885- 283 1.09 43 1.39 39 1.39 41 0.895 0.341 0.738- 285 1.08 38 1.39 42 1.39 42 0.858 0.273 0.753- 286 1.09 43 1.39 41 1.39 43 0.835 0.255 0.827- 427 1.09 40 1.39 42 1.39 44 0.146 0.138 0.988- 47 1.38 45 1.38 51 1.46 45 0.161 0.139 0.065- 44 1.38 46 1.39 50 1.48 46 0.199 0.201 0.095- 287 1.09 45 1.39 49 1.40 47 0.164 0.196 0.938- 288 1.08 44 1.38 48 1.39 48 0.207 0.255 0.966- 450 1.37 47 1.39 49 1.42 49 0.223 0.259 0.046- 289 1.09 46 1.40 48 1.42 50 0.142 0.063 0.096- 448 1.22 431 1.45 45 1.48 51 0.125 0.061 0.965- 449 1.23 431 1.41 44 1.46 52 0.235 0.317 0.843- 55 1.39 450 1.40 53 1.40 53 0.217 0.261 0.789- 291 1.08 54 1.40 52 1.40 54 0.205 0.281 0.713- 290 1.09 53 1.40 57 1.40 55 0.250 0.390 0.816- 292 1.09 56 1.39 52 1.39 56 0.233 0.410 0.742- 293 1.09 55 1.39 57 1.40 57 0.206 0.357 0.689- 56 1.40 54 1.40 58 1.56 58 0.161 0.385 0.617- 71 1.53 72 1.54 59 1.55 57 1.56 59 0.192 0.358 0.539- 60 1.41 62 1.41 58 1.55 60 0.229 0.409 0.490- 295 1.09 61 1.40 59 1.41 61 0.277 0.385 0.431- 294 1.09 64 1.39 60 1.40 62 0.192 0.281 0.514- 296 1.09 63 1.40 59 1.41 63 0.239 0.256 0.456- 297 1.09 64 1.40 62 1.40 64 0.289 0.307 0.420- 61 1.39 63 1.40 451 1.40 65 0.420 0.276 0.390- 451 1.39 66 1.40 68 1.40 66 0.448 0.294 0.463- 299 1.07 65 1.40 67 1.40 67 0.525 0.285 0.482- 298 1.09 70 1.38 66 1.40 68 0.471 0.253 0.333- 300 1.08 69 1.38 65 1.40 69 0.547 0.243 0.354- 68 1.38 70 1.39 73 1.48 70 0.574 0.259 0.427- 67 1.38 69 1.39 74 1.47 71 0.154 0.472 0.619- 302 1.09 303 1.10 301 1.10 58 1.53 72 0.081 0.354 0.637- 305 1.08 306 1.10 304 1.10 58 1.54 73 0.612 0.223 0.306- 453 1.23 432 1.42 69 1.48 74 0.658 0.255 0.425- 452 1.23 432 1.43 70 1.47 75 0.755 0.228 0.322- 78 1.40 76 1.40 432 1.43 76 0.769 0.226 0.243- 308 1.08 77 1.39 75 1.40 77 0.843 0.224 0.214- 307 1.09 80 1.39 76 1.39 78 0.818 0.233 0.370- 309 1.08 79 1.39 75 1.40 79 0.891 0.232 0.341- 310 1.08 80 1.39 78 1.39 80 0.904 0.227 0.263- 79 1.39 77 1.39 454 1.39 81 0.992 0.207 0.166- 84 1.38 82 1.38 454 1.38 82 0.985 0.132 0.142- 312 1.09 81 1.38 83 1.39 83 0.982 0.115 0.064- 311 1.08 82 1.39 86 1.40 84 0.010 0.262 0.113- 313 1.08 81 1.38 85 1.38 85 0.003 0.247 0.036- 314 1.08 84 1.38 86 1.40 86 0.984 0.174 0.010- 85 1.40 83 1.40 429 1.43 87 0.100 0.443 0.121- 90 1.39 88 1.39 94 1.47 88 0.061 0.424 0.054- 89 1.38 87 1.39 93 1.44 89 0.097 0.418 0.984- 315 1.09 92 1.38 88 1.38 90 0.175 0.467 0.120- 316 1.09 87 1.39 91 1.40 91 0.205 0.477 0.047- 457 1.38 90 1.40 92 1.40 92 0.170 0.446 0.982- 317 1.08 89 1.38 91 1.40 93 0.981 0.418 0.071- 455 1.24 433 1.41 88 1.44 94 0.045 0.440 0.184- 456 1.24 433 1.42 87 1.47 95 0.236 0.574 0.975- 98 1.38 96 1.39 457 1.41 96 0.169 0.616 0.983- 319 1.09 97 1.39 95 1.39 97 0.140 0.654 0.919- 318 1.09 96 1.39 100 1.41 98 0.267 0.562 0.904- 320 1.08 95 1.38 99 1.39 99 0.236 0.597 0.841- 321 1.09 98 1.39 100 1.40 100 0.176 0.648 0.848- 99 1.40 97 1.41 101 1.53 101 0.158 0.703 0.783- 100 1.53 115 1.54 114 1.54 102 1.55 102 0.210 0.772 0.802- 103 1.40 105 1.40 101 1.55 103 0.195 0.817 0.865- 323 1.09 104 1.39 102 1.40 104 0.239 0.879 0.885- 322 1.09 103 1.39 107 1.40 105 0.277 0.789 0.762- 324 1.09 106 1.40 102 1.40 106 0.323 0.851 0.782- 325 1.09 107 1.39 105 1.40 107 0.304 0.898 0.843- 106 1.39 104 1.40 458 1.42 108 0.411 0.962 0.902- 111 1.37 458 1.39 109 1.42 109 0.445 0.029 0.932- 327 1.09 110 1.40 108 1.42 110 0.495 0.025 0.994- 326 1.09 113 1.39 109 1.40 111 0.442 0.893 0.917- 328 1.08 108 1.37 112 1.39 112 0.499 0.889 0.972- 111 1.39 116 1.40 113 1.42 113 0.520 0.953 0.018- 110 1.39 112 1.42 117 1.47 114 0.073 0.725 0.783- 331 1.09 330 1.10 329 1.10 101 1.54 115 0.173 0.669 0.704- 332 1.10 334 1.10 333 1.10 101 1.54 116 0.543 0.828 0.998- 434 1.36 112 1.40 256 1.45 117 0.568 0.925 0.080- 459 1.22 113 1.47 434 1.50 118 0.637 0.789 0.092- 121 1.35 434 1.43 119 1.52 119 0.640 0.713 0.050- 336 1.11 120 1.47 118 1.52 253 1.64 120 0.691 0.659 0.087- 335 1.08 123 1.40 119 1.47 121 0.676 0.798 0.157- 337 1.08 118 1.35 122 1.49 122 0.748 0.755 0.174- 338 1.10 121 1.49 123 1.49 25 1.74 123 0.743 0.676 0.146- 461 1.26 120 1.40 122 1.49 124 0.013 0.802 0.033- 127 1.38 125 1.39 446 1.43 125 0.029 0.838 0.964- 340 1.09 126 1.38 124 1.39 126 0.066 0.908 0.965- 339 1.08 125 1.38 129 1.41 127 0.037 0.835 0.101- 341 1.08 124 1.38 128 1.39 128 0.075 0.904 0.102- 342 1.09 127 1.39 129 1.40 129 0.088 0.943 0.034- 128 1.40 126 1.41 431 1.41 130 0.922 0.303 0.543- 133 1.37 131 1.39 137 1.46 131 0.974 0.263 0.500- 130 1.39 132 1.39 136 1.48 132 0.024 0.302 0.452- 343 1.09 131 1.39 135 1.40 133 0.924 0.381 0.552- 344 1.09 130 1.37 134 1.39 134 0.979 0.419 0.511- 464 1.38 133 1.39 135 1.41 135 0.024 0.382 0.455- 345 1.09 132 1.40 134 1.41 136 0.955 0.181 0.507- 462 1.22 435 1.45 131 1.48 137 0.861 0.252 0.568- 463 1.23 435 1.42 130 1.46 138 0.987 0.540 0.466- 141 1.38 139 1.39 464 1.39 139 0.919 0.537 0.424- 347 1.09 140 1.38 138 1.39 140 0.916 0.572 0.355- 346 1.09 139 1.38 143 1.40 141 0.049 0.581 0.443- 348 1.09 138 1.38 142 1.39 142 0.046 0.616 0.372- 349 1.09 141 1.39 143 1.39 143 0.981 0.610 0.326- 142 1.39 140 1.40 144 1.51 144 0.972 0.652 0.252- 143 1.51 145 1.51 157 1.52 158 1.53 145 0.045 0.692 0.230- 146 1.40 148 1.40 144 1.51 146 0.092 0.662 0.174- 351 1.09 147 1.38 145 1.40 147 0.158 0.699 0.152- 350 1.09 146 1.38 150 1.38 148 0.068 0.760 0.265- 352 1.09 149 1.39 145 1.40 149 0.134 0.798 0.244- 353 1.09 150 1.39 148 1.39 150 0.178 0.766 0.187- 147 1.38 149 1.39 465 1.41 151 0.299 0.748 0.209- 154 1.40 465 1.40 152 1.40 152 0.298 0.755 0.288- 355 1.09 153 1.38 151 1.40 153 0.328 0.699 0.334- 354 1.09 152 1.38 156 1.38 154 0.336 0.688 0.171- 356 1.09 155 1.39 151 1.40 155 0.365 0.632 0.218- 154 1.39 156 1.39 159 1.48 156 0.360 0.637 0.297- 153 1.38 155 1.39 160 1.46 157 0.908 0.708 0.271- 358 1.08 359 1.09 357 1.09 144 1.52 158 0.944 0.602 0.187- 360 1.09 362 1.09 361 1.10 144 1.53 159 0.399 0.557 0.199- 467 1.23 436 1.42 155 1.48 160 0.396 0.570 0.330- 466 1.23 436 1.42 156 1.46 161 0.485 0.474 0.275- 162 1.40 164 1.40 436 1.42 162 0.529 0.457 0.211- 364 1.08 163 1.39 161 1.40 163 0.601 0.425 0.218- 363 1.08 162 1.39 166 1.39 164 0.511 0.450 0.347- 365 1.08 165 1.38 161 1.40 165 0.583 0.420 0.354- 366 1.09 164 1.38 166 1.39 166 0.630 0.410 0.290- 468 1.36 163 1.39 165 1.39 167 0.763 0.401 0.262- 468 1.37 168 1.39 170 1.39 168 0.828 0.421 0.302- 368 1.09 169 1.38 167 1.39 169 0.897 0.432 0.266- 367 1.08 168 1.38 172 1.39 170 0.767 0.390 0.184- 369 1.09 171 1.38 167 1.39 171 0.836 0.402 0.147- 370 1.08 170 1.38 172 1.39 172 0.901 0.422 0.187- 169 1.39 171 1.39 433 1.41 173 0.383 0.565 0.730- 176 1.36 174 1.39 180 1.46 174 0.389 0.637 0.698- 173 1.39 175 1.41 179 1.49 175 0.374 0.646 0.620- 371 1.09 178 1.41 174 1.41 176 0.370 0.500 0.690- 372 1.09 173 1.36 177 1.40 177 0.364 0.507 0.611- 471 1.37 176 1.40 178 1.41 178 0.360 0.580 0.577- 373 1.10 175 1.41 177 1.41 179 0.421 0.686 0.760- 469 1.22 437 1.45 174 1.49 180 0.405 0.566 0.811- 470 1.22 437 1.39 173 1.46 181 0.392 0.378 0.607- 184 1.38 182 1.39 471 1.41 182 0.462 0.382 0.644- 375 1.08 181 1.39 183 1.39 183 0.490 0.320 0.684- 374 1.09 182 1.39 186 1.40 184 0.353 0.310 0.606- 376 1.08 185 1.38 181 1.38 185 0.384 0.246 0.640- 377 1.09 184 1.38 186 1.40 186 0.453 0.250 0.680- 183 1.40 185 1.40 187 1.53 187 0.481 0.178 0.721- 186 1.53 188 1.53 200 1.54 201 1.54 188 0.421 0.168 0.784- 191 1.40 189 1.41 187 1.53 189 0.423 0.214 0.850- 379 1.10 190 1.40 188 1.41 190 0.375 0.199 0.912- 378 1.09 189 1.40 193 1.40 191 0.359 0.119 0.775- 380 1.09 192 1.39 188 1.40 192 0.307 0.107 0.834- 381 1.09 191 1.39 193 1.40 193 0.323 0.139 0.905- 472 1.38 190 1.40 192 1.40 194 0.314 0.070 0.029- 472 1.37 195 1.39 197 1.40 195 0.290 0.994 0.037- 383 1.08 196 1.39 194 1.39 196 0.306 0.951 0.101- 382 1.09 195 1.39 199 1.39 197 0.357 0.106 0.086- 384 1.08 198 1.38 194 1.40 198 0.373 0.061 0.149- 197 1.38 199 1.39 202 1.47 199 0.349 0.986 0.157- 196 1.39 198 1.39 203 1.47 200 0.561 0.185 0.757- 387 1.10 386 1.10 385 1.10 187 1.54 201 0.484 0.113 0.663- 388 1.10 390 1.10 389 1.10 187 1.54 202 0.424 0.081 0.212- 474 1.22 438 1.41 198 1.47 203 0.384 0.956 0.228- 473 1.22 438 1.42 199 1.47 204 0.486 0.003 0.314- 207 1.40 205 1.40 438 1.42 205 0.475 0.954 0.375- 392 1.09 206 1.39 204 1.40 206 0.533 0.942 0.428- 391 1.09 205 1.39 209 1.40 207 0.557 0.039 0.304- 393 1.09 208 1.39 204 1.40 208 0.615 0.029 0.357- 394 1.09 207 1.39 209 1.40 209 0.602 0.982 0.419- 475 1.38 206 1.40 208 1.40 210 0.711 0.022 0.491- 211 1.39 213 1.39 475 1.39 211 0.781 0.018 0.455- 396 1.08 212 1.38 210 1.39 212 0.840 0.065 0.478- 395 1.08 211 1.38 215 1.40 213 0.698 0.075 0.549- 397 1.09 214 1.39 210 1.39 214 0.756 0.123 0.571- 398 1.08 213 1.39 215 1.41 215 0.827 0.119 0.535- 212 1.40 214 1.41 435 1.43 216 0.777 0.069 0.122- 219 1.39 217 1.40 223 1.50 217 0.807 0.038 0.054- 218 1.39 216 1.40 222 1.49 218 0.768 0.042 0.986- 399 1.09 217 1.39 221 1.39 219 0.705 0.102 0.122- 400 1.09 216 1.39 220 1.40 220 0.667 0.106 0.053- 478 1.39 219 1.40 221 1.40 221 0.696 0.075 0.985- 401 1.09 218 1.39 220 1.40 222 0.875 0.991 0.075- 476 1.22 439 1.40 217 1.49 223 0.828 0.048 0.187- 477 1.22 439 1.40 216 1.50 224 0.615 0.224 0.034- 478 1.39 225 1.40 227 1.40 225 0.558 0.278 0.047- 403 1.09 224 1.40 226 1.40 226 0.573 0.355 0.031- 402 1.09 225 1.40 229 1.41 227 0.686 0.246 0.006- 404 1.09 228 1.38 224 1.40 228 0.699 0.322 0.991- 405 1.08 227 1.38 229 1.39 229 0.644 0.378 0.003- 228 1.39 226 1.41 230 1.53 230 0.666 0.459 0.978- 244 1.50 231 1.52 229 1.53 243 1.54 231 0.656 0.460 0.892- 232 1.39 234 1.40 230 1.52 232 0.718 0.444 0.846- 407 1.08 233 1.39 231 1.39 233 0.711 0.440 0.767- 406 1.09 232 1.39 236 1.39 234 0.585 0.471 0.859- 408 1.09 235 1.39 231 1.40 235 0.576 0.467 0.780- 409 1.09 234 1.39 236 1.40 236 0.640 0.453 0.735- 233 1.39 235 1.40 479 1.40 237 0.621 0.515 0.615- 479 1.37 238 1.41 240 1.41 238 0.582 0.578 0.646- 411 1.09 239 1.40 237 1.41 239 0.562 0.639 0.599- 410 1.09 242 1.38 238 1.40 240 0.648 0.515 0.540- 412 1.09 241 1.38 237 1.41 241 0.629 0.577 0.496- 240 1.38 242 1.40 245 1.48 242 0.584 0.637 0.524- 239 1.38 241 1.40 246 1.47 243 0.748 0.480 0.003- 415 1.09 413 1.10 414 1.10 230 1.54 244 0.613 0.514 0.015- 416 1.09 417 1.09 418 1.10 230 1.50 245 0.648 0.595 0.416- 481 1.22 440 1.43 241 1.48 246 0.563 0.687 0.460- 480 1.23 440 1.43 242 1.47 247 0.585 0.680 0.319- 248 1.39 250 1.41 440 1.42 248 0.600 0.628 0.261- 420 1.09 249 1.39 247 1.39 249 0.572 0.641 0.188- 419 1.09 248 1.39 252 1.39 250 0.547 0.749 0.301- 421 1.08 251 1.39 247 1.41 251 0.519 0.762 0.229- 422 1.09 250 1.39 252 1.39 252 0.531 0.708 0.172- 482 1.37 251 1.39 249 1.39 253 0.550 0.697 0.036- 482 1.47 254 1.49 256 1.53 119 1.64 254 0.507 0.625 0.022- 424 1.08 255 1.34 253 1.49 255 0.457 0.610 0.966- 423 1.09 254 1.34 258 1.49 256 0.540 0.751 0.968- 425 1.12 116 1.45 257 1.48 253 1.53 257 0.478 0.739 0.912- 426 1.10 460 1.43 258 1.44 256 1.48 258 0.441 0.666 0.904- 437 1.44 257 1.44 460 1.47 255 1.49 259 0.048 0.256 0.727- 3 1.08 260 0.994 0.978 0.772- 4 1.09 261 0.080 0.155 0.625- 6 1.09 262 0.028 0.814 0.488- 11 1.09 263 0.111 0.914 0.544- 10 1.09 264 0.916 0.012 0.656- 12 1.09 265 0.834 0.915 0.601- 13 1.09 266 0.694 0.859 0.312- 18 1.09 267 0.727 0.812 0.440- 17 1.09 268 0.958 0.878 0.402- 19 1.09 269 0.929 0.918 0.275- 20 1.08 270 0.710 0.898 0.966- 24 1.08 271 0.706 0.948 0.100- 23 1.08 272 0.872 0.792 0.168- 25 1.07 273 0.814 0.769 0.614- 28 1.10 274 0.763 0.739 0.532- 28 1.10 275 0.761 0.835 0.559- 28 1.10 276 0.955 0.728 0.450- 29 1.10 277 0.865 0.684 0.460- 29 1.10 278 0.926 0.694 0.540- 29 1.10 279 0.856 0.571 0.728- 34 1.09 280 0.831 0.695 0.794- 33 1.09 281 0.962 0.614 0.987- 35 1.09 282 0.993 0.497 0.917- 36 1.09 283 0.843 0.290 0.944- 40 1.09 284 0.899 0.415 0.916- 39 1.08 285 0.914 0.356 0.681- 41 1.08 286 0.845 0.234 0.707- 42 1.09 287 0.213 0.203 0.156- 46 1.09 288 0.151 0.188 0.878- 47 1.08 289 0.257 0.307 0.068- 49 1.09 290 0.190 0.235 0.674- 54 1.09 291 0.214 0.201 0.804- 53 1.08 292 0.275 0.432 0.854- 55 1.09 293 0.239 0.469 0.725- 56 1.09 294 0.310 0.427 0.399- 61 1.09 295 0.226 0.470 0.500- 60 1.09 296 0.157 0.239 0.544- 62 1.09 297 0.241 0.196 0.439- 63 1.09 298 0.545 0.301 0.539- 67 1.09 299 0.409 0.315 0.505- 66 1.07 300 0.453 0.244 0.276- 68 1.08 301 0.128 0.490 0.672- 71 1.10 302 0.117 0.491 0.573- 71 1.09 303 0.209 0.502 0.612- 71 1.10 304 0.071 0.297 0.615- 72 1.10 305 0.038 0.392 0.614- 72 1.08 306 0.073 0.355 0.698- 72 1.10 307 0.850 0.220 0.152- 77 1.09 308 0.722 0.225 0.204- 76 1.08 309 0.809 0.240 0.431- 78 1.08 310 0.941 0.236 0.377- 79 1.08 311 0.979 0.057 0.046- 83 1.08 312 0.981 0.088 0.186- 82 1.09 313 0.027 0.317 0.134- 84 1.08 314 0.013 0.292 0.994- 85 1.08 315 0.069 0.396 0.934- 89 1.09 316 0.204 0.488 0.171- 90 1.09 317 0.197 0.453 0.928- 92 1.08 318 0.089 0.687 0.927- 97 1.09 319 0.138 0.616 0.036- 96 1.09 320 0.312 0.520 0.901- 98 1.08 321 0.259 0.584 0.785- 99 1.09 322 0.220 0.912 0.934- 104 1.09 323 0.147 0.803 0.903- 103 1.09 324 0.297 0.754 0.715- 105 1.09 325 0.376 0.863 0.752- 106 1.09 326 0.512 0.077 0.023- 110 1.09 327 0.433 0.086 0.911- 109 1.09 328 0.418 0.845 0.886- 111 1.08 329 0.038 0.675 0.770- 114 1.10 330 0.060 0.769 0.740- 114 1.10 331 0.052 0.746 0.838- 114 1.09 332 0.232 0.655 0.692- 115 1.10 333 0.153 0.708 0.659- 115 1.10 334 0.139 0.616 0.698- 115 1.10 335 0.695 0.601 0.068- 120 1.08 336 0.665 0.720 0.992- 119 1.11 337 0.662 0.847 0.192- 121 1.08 338 0.766 0.757 0.234- 122 1.10 339 0.077 0.934 0.911- 126 1.08 340 0.009 0.814 0.911- 125 1.09 341 0.028 0.804 0.153- 127 1.08 342 0.095 0.929 0.156- 128 1.09 343 0.059 0.273 0.411- 132 1.09 344 0.888 0.411 0.592- 133 1.09 345 0.059 0.414 0.416- 135 1.09 346 0.864 0.570 0.322- 140 1.09 347 0.871 0.505 0.447- 139 1.09 348 0.099 0.586 0.479- 141 1.09 349 0.094 0.649 0.352- 142 1.09 350 0.196 0.675 0.109- 147 1.09 351 0.077 0.608 0.146- 146 1.09 352 0.032 0.785 0.310- 148 1.09 353 0.151 0.852 0.270- 149 1.09 354 0.325 0.701 0.396- 153 1.09 355 0.269 0.805 0.312- 152 1.09 356 0.339 0.686 0.109- 154 1.09 357 0.856 0.675 0.284- 157 1.09 358 0.896 0.740 0.220- 157 1.08 359 0.921 0.746 0.318- 157 1.09 360 0.976 0.549 0.182- 158 1.09 361 0.948 0.632 0.132- 158 1.10 362 0.885 0.587 0.195- 158 1.09 363 0.633 0.415 0.167- 163 1.08 364 0.508 0.473 0.155- 162 1.08 365 0.476 0.459 0.397- 164 1.08 366 0.606 0.406 0.410- 165 1.09 367 0.947 0.448 0.297- 169 1.08 368 0.823 0.429 0.364- 168 1.09 369 0.721 0.368 0.150- 170 1.09 370 0.840 0.394 0.086- 171 1.08 371 0.376 0.701 0.591- 175 1.09 372 0.370 0.445 0.719- 176 1.09 373 0.350 0.583 0.515- 178 1.10 374 0.542 0.327 0.718- 183 1.09 375 0.493 0.436 0.644- 182 1.08 376 0.300 0.304 0.574- 184 1.08 377 0.353 0.193 0.636- 185 1.09 378 0.378 0.233 0.963- 190 1.09 379 0.462 0.262 0.855- 189 1.10 380 0.352 0.087 0.722- 191 1.09 381 0.260 0.068 0.828- 192 1.09 382 0.287 0.892 0.106- 196 1.09 383 0.259 0.971 0.990- 195 1.08 384 0.377 0.164 0.082- 197 1.08 385 0.604 0.206 0.716- 200 1.10 386 0.579 0.128 0.775- 200 1.10 387 0.562 0.222 0.807- 200 1.10 388 0.429 0.100 0.636- 201 1.10 389 0.505 0.060 0.688- 201 1.10 390 0.522 0.129 0.616- 201 1.10 391 0.527 0.903 0.476- 206 1.09 392 0.421 0.924 0.382- 205 1.09 393 0.566 0.075 0.254- 207 1.09 394 0.669 0.057 0.348- 208 1.09 395 0.896 0.060 0.452- 212 1.08 396 0.790 0.980 0.407- 211 1.08 397 0.641 0.079 0.574- 213 1.09 398 0.744 0.167 0.613- 214 1.08 399 0.792 0.015 0.935- 218 1.09 400 0.677 0.122 0.174- 219 1.09 401 0.663 0.079 0.933- 221 1.09 402 0.527 0.396 0.041- 226 1.09 403 0.504 0.261 0.071- 225 1.09 404 0.731 0.205 0.995- 227 1.09 405 0.754 0.339 0.968- 228 1.08 406 0.759 0.424 0.731- 233 1.09 407 0.773 0.434 0.871- 232 1.08 408 0.535 0.483 0.893- 234 1.09 409 0.519 0.473 0.756- 235 1.09 410 0.529 0.687 0.622- 239 1.09 411 0.566 0.578 0.706- 238 1.09 412 0.680 0.467 0.518- 240 1.09 413 0.751 0.484 0.065- 243 1.10 414 0.766 0.534 0.978- 243 1.10 415 0.791 0.438 0.986- 243 1.09 416 0.554 0.498 0.006- 244 1.09 417 0.620 0.570 0.989- 244 1.09 418 0.623 0.518 0.076- 244 1.10 419 0.583 0.599 0.145- 249 1.09 420 0.634 0.578 0.271- 248 1.09 421 0.538 0.791 0.345- 250 1.08 422 0.491 0.815 0.215- 251 1.09 423 0.422 0.559 0.971- 255 1.09 424 0.505 0.586 0.069- 254 1.08 425 0.590 0.743 0.930- 256 1.12 426 0.485 0.771 0.859- 257 1.10 427 0.806 0.201 0.838- 43 1.09 428 0.928 0.978 0.183- 439 1.02 429 0.979 0.160 0.930- 7 1.42 86 1.43 8 1.43 430 0.878 0.733 0.935- 32 1.42 31 1.43 30 1.44 431 0.119 0.017 0.032- 51 1.41 129 1.41 50 1.45 432 0.679 0.231 0.351- 73 1.42 74 1.43 75 1.43 433 0.972 0.429 0.150- 93 1.41 172 1.41 94 1.42 434 0.587 0.845 0.060- 116 1.36 118 1.43 117 1.50 435 0.883 0.177 0.546- 137 1.42 215 1.43 136 1.45 436 0.421 0.524 0.269- 160 1.42 161 1.42 159 1.42 437 0.420 0.642 0.829- 180 1.39 258 1.44 179 1.45 438 0.429 0.015 0.258- 202 1.41 203 1.42 204 1.42 439 0.887 0.006 0.153- 428 1.02 223 1.40 222 1.40 440 0.603 0.660 0.395- 247 1.42 246 1.43 245 1.43 441 0.022 0.279 0.882- 7 1.22 442 0.932 0.033 0.925- 8 1.23 443 0.070 0.014 0.641- 5 1.37 9 1.38 444 0.782 0.909 0.210- 22 1.37 21 1.39 445 0.784 0.788 0.856- 31 1.24 446 0.972 0.732 0.036- 30 1.38 124 1.43 447 0.944 0.462 0.776- 38 1.39 37 1.40 448 0.145 0.041 0.162- 50 1.22 449 0.121 0.038 0.898- 51 1.23 450 0.242 0.310 0.922- 48 1.37 52 1.40 451 0.344 0.281 0.369- 65 1.39 64 1.40 452 0.702 0.273 0.477- 74 1.23 453 0.610 0.204 0.238- 73 1.23 454 0.980 0.226 0.241- 81 1.38 80 1.39 455 0.930 0.407 0.024- 93 1.24 456 0.059 0.444 0.252- 94 1.24 457 0.263 0.529 0.036- 91 1.38 95 1.41 458 0.345 0.965 0.858- 108 1.39 107 1.42 459 0.589 0.955 0.140- 117 1.22 460 0.400 0.732 0.934- 257 1.43 258 1.47 461 0.780 0.623 0.177- 123 1.26 462 0.991 0.127 0.484- 136 1.22 463 0.801 0.272 0.598- 137 1.23 464 0.990 0.494 0.530- 134 1.38 138 1.39 465 0.251 0.796 0.168- 151 1.40 150 1.41 466 0.404 0.557 0.399- 160 1.23 467 0.405 0.527 0.136- 159 1.23 468 0.701 0.386 0.307- 166 1.36 167 1.37 469 0.451 0.749 0.753- 179 1.22 470 0.413 0.510 0.851- 180 1.22 471 0.363 0.442 0.569- 177 1.37 181 1.41 472 0.286 0.105 0.966- 194 1.37 193 1.38 473 0.378 0.892 0.255- 203 1.22 474 0.457 0.141 0.221- 202 1.22 475 0.655 0.968 0.476- 209 1.38 210 1.39 476 0.911 0.945 0.039- 222 1.22 477 0.822 0.060 0.255- 223 1.22 478 0.600 0.148 0.050- 224 1.39 220 1.39 479 0.636 0.450 0.655- 237 1.37 236 1.40 480 0.518 0.741 0.461- 246 1.23 481 0.695 0.563 0.376- 245 1.22 482 0.506 0.727 0.100- 252 1.37 253 1.47 LATTYP: Found a simple cubic cell. ALAT = 17.5623299200 Lattice vectors: A1 = ( 17.5623299200, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 17.5623299200, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 17.5623299200) 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 : 5416.8448 direct lattice vectors reciprocal lattice vectors 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 length of vectors 17.562329920 17.562329920 17.562329920 0.056940053 0.056940053 0.056940053 position of ions in fractional coordinates (direct lattice) 0.989650090 0.094010610 0.815203030 0.007413990 0.169762270 0.802187050 0.037505750 0.195405300 0.734489670 0.005614180 0.038197360 0.761975040 0.041793410 0.063586200 0.695157480 0.054728710 0.140623050 0.680158500 0.002545760 0.212412860 0.873372680 0.963232420 0.088148650 0.894618820 0.019338710 0.963726860 0.608376910 0.050328710 0.910256830 0.558626900 0.002649940 0.855034140 0.527478030 0.941413120 0.966515870 0.622369030 0.895085740 0.911056150 0.590816120 0.924272890 0.853645070 0.544229420 0.868722020 0.799098920 0.505809580 0.846614820 0.834372890 0.429005570 0.771781440 0.832014240 0.402640000 0.752660330 0.858292670 0.330561000 0.900440480 0.869130300 0.381539030 0.882842430 0.893466770 0.308075160 0.808645590 0.884475670 0.280802000 0.793129420 0.878794320 0.139453390 0.749053170 0.907884560 0.082166800 0.749277630 0.875463710 0.007935280 0.823651610 0.802413190 0.130974890 0.840463710 0.781693970 0.050709720 0.791398870 0.812044510 0.992721570 0.797736270 0.785047380 0.555835710 0.906141940 0.721990220 0.488231000 0.897702780 0.744411300 0.013804500 0.813266160 0.779152680 0.918816750 0.897167440 0.665201370 0.894224620 0.867922140 0.652115090 0.820638850 0.881820240 0.582975120 0.783903710 0.941484820 0.607691260 0.928583000 0.957668590 0.540367740 0.889767870 0.927902100 0.527559400 0.817475350 0.908269760 0.394003530 0.795840400 0.887110860 0.375904970 0.869865620 0.853145640 0.305833700 0.885324160 0.895179080 0.341432060 0.737926930 0.857694660 0.273152880 0.753287940 0.835465750 0.254885830 0.827218590 0.145887120 0.137956370 0.987740960 0.161329350 0.138928760 0.064961310 0.199319370 0.201416860 0.095322050 0.163664410 0.195703520 0.937832180 0.207127070 0.255473290 0.966391620 0.223170340 0.259089490 0.045824330 0.141653590 0.063390870 0.096264210 0.125290810 0.060714410 0.964621100 0.234916730 0.317121240 0.843160900 0.217201980 0.261162200 0.788956310 0.204580290 0.281017640 0.713057000 0.250034760 0.390207190 0.816330310 0.232788650 0.409906780 0.741599740 0.206030610 0.357104270 0.688530140 0.160852140 0.384860220 0.617242170 0.191949290 0.357696080 0.539094190 0.229153100 0.408799540 0.490046810 0.277245160 0.384723320 0.431282020 0.191783010 0.281180170 0.514467960 0.239286880 0.255902530 0.455620430 0.288508040 0.307155790 0.419521700 0.420314590 0.276466880 0.390042450 0.448011760 0.293783110 0.462533240 0.524698210 0.285349880 0.482492190 0.471249380 0.252881500 0.333489660 0.546627270 0.243158140 0.354364650 0.574015730 0.258875570 0.427146780 0.154175750 0.471943550 0.618570510 0.080959550 0.354480300 0.636502010 0.612297280 0.223309460 0.305682390 0.657813370 0.255198460 0.425464670 0.754838460 0.228465600 0.321651540 0.769016270 0.225514480 0.243206630 0.842584480 0.224234340 0.213763500 0.817814360 0.232617920 0.370369690 0.890994520 0.231853730 0.340792160 0.904280970 0.227046000 0.263165820 0.992203380 0.206682940 0.165721170 0.985443160 0.131995230 0.141892600 0.981574440 0.115432010 0.064419580 0.009631670 0.262007280 0.112732050 0.003332650 0.247183730 0.035559430 0.983957860 0.174054110 0.010283950 0.100282970 0.442915190 0.120650670 0.061497310 0.423971730 0.054114900 0.097211560 0.417625890 0.984391930 0.175234020 0.467490330 0.120418510 0.205080880 0.476775530 0.047224930 0.170288780 0.445931240 0.982392550 0.981308160 0.418469090 0.070916460 0.044796390 0.439582070 0.183513960 0.236144710 0.574419310 0.974939280 0.169310740 0.616383180 0.982595370 0.140457960 0.654147140 0.919483210 0.267169610 0.561721940 0.904119230 0.236261390 0.597163610 0.840702360 0.176028510 0.648477370 0.848049550 0.157611680 0.703400650 0.782872770 0.210256740 0.771707060 0.801536790 0.194539690 0.816997950 0.865202720 0.239253220 0.879184430 0.885262350 0.277426920 0.789253140 0.762114230 0.323344930 0.851329120 0.781962000 0.304063660 0.897614510 0.843144110 0.410684130 0.962286340 0.902037890 0.445269020 0.028920680 0.932451940 0.495156890 0.024648670 0.994367760 0.442362440 0.892522500 0.917311720 0.499462330 0.889383520 0.972363410 0.519785860 0.952848550 0.017688710 0.072623800 0.725192950 0.783353530 0.172514880 0.668594750 0.703879220 0.542750520 0.827873260 0.998173230 0.567621120 0.925347010 0.080365710 0.637183090 0.788933030 0.091946060 0.640251100 0.713355630 0.049679660 0.691052150 0.658860870 0.087277430 0.676444430 0.797917300 0.157217770 0.747932860 0.755412700 0.174471520 0.742548920 0.675588600 0.145872400 0.013476230 0.802049140 0.032955830 0.028699930 0.838164850 0.964321840 0.065829440 0.907704230 0.964845790 0.037230020 0.834941710 0.100550210 0.074993870 0.904193360 0.102154060 0.087881940 0.942821970 0.033616160 0.921811080 0.303198430 0.543361710 0.974088800 0.263038870 0.499665400 0.023928440 0.302207210 0.451929660 0.924156540 0.380695640 0.552444440 0.979314740 0.418802600 0.510601830 0.023771650 0.381653980 0.455171330 0.954733370 0.181158370 0.506506070 0.861257700 0.252047780 0.568380530 0.986622210 0.539609910 0.465734390 0.919318250 0.536544040 0.424363360 0.916394790 0.572109090 0.354615640 0.049133340 0.581478270 0.442828550 0.045614030 0.616279430 0.371752060 0.980883010 0.609703630 0.326460330 0.972026750 0.652321180 0.252291960 0.045053990 0.692303000 0.230454390 0.091838690 0.661656210 0.173760280 0.158051490 0.698528430 0.152044360 0.067761010 0.760386360 0.265417860 0.134068550 0.798336260 0.243817380 0.178348840 0.766447730 0.186550530 0.299359400 0.747949350 0.208610620 0.297840570 0.755112600 0.287931680 0.327771080 0.698621340 0.333917270 0.335803120 0.688364240 0.170596480 0.364526240 0.631903220 0.217715960 0.359951460 0.637017680 0.296804380 0.907918140 0.707655690 0.271131770 0.944339110 0.601770860 0.186627870 0.398628810 0.557325410 0.199055610 0.396100600 0.570101370 0.330379910 0.484891120 0.474051040 0.275112760 0.528842950 0.457463370 0.210928160 0.600593090 0.425217070 0.218138830 0.510638670 0.449984140 0.346798660 0.583056260 0.419810180 0.353931520 0.629527690 0.410480740 0.290383990 0.763228410 0.400764850 0.261868990 0.827849830 0.421398580 0.302460170 0.896775780 0.431538930 0.265990600 0.767368620 0.390472370 0.183555580 0.836160350 0.401829040 0.147029190 0.901496690 0.421524470 0.187497430 0.383465860 0.565108830 0.730466700 0.388811060 0.637348230 0.698400640 0.373733560 0.645683880 0.620081320 0.370400280 0.500016490 0.690388470 0.364118810 0.506966820 0.611429750 0.360033470 0.579552740 0.577045460 0.421035680 0.686175650 0.759567300 0.405461830 0.566369540 0.810587650 0.392428800 0.377662510 0.607227700 0.462051060 0.382382500 0.644282840 0.490479880 0.319944870 0.683938800 0.352742700 0.309542670 0.606040210 0.384407790 0.246154840 0.640432930 0.453152900 0.249870590 0.680427620 0.480857210 0.178401340 0.721303500 0.420947020 0.168337810 0.784116590 0.422766240 0.213796360 0.850275450 0.374790080 0.198735180 0.911844720 0.358790440 0.119471720 0.774847140 0.307260870 0.107413190 0.833933270 0.322775410 0.138909900 0.905373620 0.314422340 0.069548150 0.028934250 0.290475430 0.994302710 0.037181350 0.306408450 0.950609750 0.100978390 0.356714780 0.105649150 0.085666420 0.372962210 0.061183230 0.148513440 0.349162110 0.986106700 0.157241430 0.560839850 0.185028290 0.756653490 0.483644500 0.112784540 0.662840820 0.423661820 0.080921190 0.211963030 0.383729340 0.956003450 0.227566260 0.486381560 0.003121950 0.313703450 0.474732960 0.953933700 0.375364820 0.533068200 0.942425700 0.427642760 0.556737600 0.038675760 0.303594430 0.614645650 0.029143960 0.356675080 0.601692750 0.981767710 0.419336480 0.710893250 0.021981410 0.490936180 0.781097690 0.018020240 0.454708400 0.840027530 0.064780070 0.478099120 0.697723140 0.074895030 0.548518080 0.756064890 0.123422640 0.571015490 0.827220630 0.119278910 0.534671240 0.777233190 0.069110690 0.121695580 0.807176750 0.038387980 0.054435410 0.768345700 0.041954110 0.985568910 0.705186070 0.101659800 0.122458050 0.667060570 0.105845330 0.052818590 0.696260970 0.075217560 0.985022010 0.874687000 0.991285520 0.075449980 0.828188500 0.047771940 0.186877570 0.614901250 0.224426080 0.034065680 0.557993750 0.278477600 0.046509780 0.572865160 0.355027300 0.030628410 0.685845040 0.246458400 0.005806070 0.698944480 0.322325950 0.991194400 0.644422170 0.378138720 0.003207670 0.666374360 0.458691570 0.978447160 0.656355890 0.460258790 0.892470590 0.718142470 0.444356280 0.845523420 0.710743550 0.439685560 0.767048560 0.584970590 0.471145160 0.859122280 0.576187420 0.466967600 0.780456520 0.639862060 0.453309720 0.734899450 0.620980350 0.514925040 0.615215250 0.581638340 0.577683500 0.645715490 0.561894460 0.639150230 0.599400260 0.647670410 0.514999340 0.539556000 0.628697710 0.577337850 0.495743590 0.583679790 0.636629380 0.523740720 0.747915010 0.479671410 0.002587380 0.612584060 0.514366330 0.014654640 0.648185580 0.595046860 0.415707760 0.563054110 0.687125960 0.460275730 0.585059190 0.680382260 0.318972160 0.599559400 0.628254050 0.260838260 0.571636500 0.641339120 0.188210840 0.546519890 0.748530300 0.301366210 0.518849920 0.761560640 0.228583580 0.531335720 0.707642070 0.171843470 0.549668770 0.697019940 0.035662690 0.506782150 0.625220180 0.021563910 0.456673000 0.610340560 0.966222920 0.539510390 0.750993540 0.968287730 0.477891280 0.739186710 0.911958850 0.441114400 0.666009430 0.904429210 0.047897940 0.255669250 0.726576800 0.994135170 0.978051350 0.772043730 0.080254400 0.154803400 0.625474170 0.027561370 0.814241820 0.487625450 0.110564310 0.914478390 0.543604560 0.916296780 0.011928570 0.656187740 0.834081260 0.914790830 0.601034390 0.693623070 0.858514830 0.311945710 0.726512060 0.812263380 0.439758450 0.958454530 0.877947030 0.401949130 0.928605320 0.917830670 0.274505270 0.710301860 0.897878920 0.965682240 0.706141650 0.948488590 0.099623410 0.871529510 0.792259270 0.167543830 0.813886320 0.768985940 0.614156070 0.763445860 0.738517880 0.531858470 0.760705280 0.835374260 0.558988240 0.954977340 0.728109750 0.449836160 0.865319900 0.684234060 0.459797490 0.926320590 0.694018660 0.540376250 0.856379410 0.571294040 0.728338060 0.831329340 0.694714530 0.794146000 0.962369410 0.614397750 0.986553070 0.992555930 0.497223700 0.917271250 0.842850650 0.290048060 0.944376000 0.899022330 0.414879070 0.915927370 0.914483880 0.355550050 0.681249350 0.845086870 0.233955380 0.707173200 0.213486730 0.202810940 0.155607590 0.150700450 0.188017610 0.878344140 0.256513670 0.306604050 0.067862480 0.189527940 0.234780560 0.674118340 0.214141000 0.201413050 0.803626540 0.274946550 0.432100160 0.854319070 0.238867920 0.469311990 0.725423320 0.309556490 0.426593790 0.398606280 0.225797800 0.469865350 0.500261810 0.157243650 0.238708400 0.543761470 0.240578720 0.196071660 0.439448610 0.544706450 0.301484030 0.538884830 0.409100590 0.314961260 0.504562920 0.452559850 0.243601430 0.275580400 0.127923450 0.490012380 0.672235810 0.116541840 0.490917280 0.572825350 0.208613180 0.501852000 0.612459010 0.071312920 0.296618770 0.615087820 0.037843740 0.392102650 0.613669110 0.073235230 0.355328350 0.698411080 0.850160380 0.220450150 0.152310380 0.721753300 0.224805990 0.203811340 0.809207070 0.239517610 0.431006330 0.940653030 0.235681840 0.377018900 0.978500320 0.056754580 0.046435030 0.981060710 0.088459410 0.185636190 0.026969380 0.316978810 0.134091100 0.013118050 0.291547090 0.994216730 0.069249720 0.395883020 0.933665520 0.204412790 0.488396730 0.171112850 0.197055690 0.453023590 0.927569000 0.088523120 0.687058990 0.927062530 0.137979550 0.615988880 0.036016930 0.312380900 0.519820860 0.900692320 0.258803500 0.583916720 0.784590260 0.220092310 0.911619820 0.934240020 0.146953280 0.803366130 0.902583420 0.296868860 0.753555040 0.715440950 0.376305860 0.862969890 0.751829340 0.512331550 0.077181950 0.022735440 0.432577150 0.085880250 0.911311960 0.418459670 0.844781790 0.886471090 0.037763200 0.674793750 0.769881640 0.060179210 0.768793060 0.740255990 0.052491630 0.746269790 0.838456500 0.232324320 0.654522960 0.692156880 0.152783920 0.707962790 0.659202670 0.139101910 0.615893110 0.697741650 0.694562740 0.600517230 0.068313320 0.664733130 0.720281350 0.991862010 0.661803390 0.846835600 0.191591810 0.766127140 0.757283400 0.234235650 0.077056010 0.934434510 0.910658360 0.009412800 0.814152580 0.910569160 0.028013720 0.804405220 0.153348760 0.094578690 0.928760170 0.155641760 0.059322720 0.272575470 0.410607970 0.887595330 0.411077110 0.592022170 0.059361610 0.414461050 0.416047260 0.863666490 0.569687300 0.321945240 0.870944230 0.504963300 0.447147750 0.099459940 0.586097910 0.478688430 0.094021580 0.649284580 0.351567490 0.196271270 0.675034840 0.109367860 0.076613470 0.608246230 0.145998450 0.032273110 0.784756020 0.310118880 0.150886680 0.851858690 0.270395750 0.325415840 0.701081370 0.395838530 0.269444140 0.804507340 0.311891900 0.338987530 0.685584560 0.108603020 0.856308910 0.675356940 0.284493570 0.896033370 0.739637480 0.220100830 0.920890350 0.746087160 0.318217140 0.975969510 0.548813230 0.182487630 0.947644680 0.631623500 0.131629360 0.884546090 0.587316990 0.194868010 0.632781230 0.415079640 0.166540470 0.508484640 0.473297240 0.154884700 0.476090370 0.458548880 0.397086930 0.605784790 0.405726360 0.409850890 0.946827150 0.448330260 0.297468370 0.822913490 0.428718650 0.363750580 0.720870930 0.367979350 0.149529010 0.839663130 0.393684290 0.086397720 0.375952840 0.700662370 0.590919390 0.370273610 0.445206310 0.719131840 0.350250930 0.583289550 0.515491470 0.542047130 0.326653480 0.717738950 0.492691560 0.436014570 0.643774640 0.300440550 0.304175050 0.574034150 0.353365090 0.192557210 0.635684560 0.378405960 0.232835340 0.963293350 0.461869210 0.262194060 0.854751300 0.352105410 0.086813850 0.722394400 0.260031220 0.067664730 0.827745330 0.286811520 0.891905960 0.106192060 0.258878970 0.970652920 0.990162640 0.376682120 0.163953180 0.081914840 0.603566400 0.205976600 0.715801680 0.579188160 0.128069510 0.775347790 0.562321770 0.222343580 0.806747500 0.428534820 0.100480260 0.636049290 0.505384020 0.059566150 0.687914440 0.521962310 0.128940070 0.615898380 0.526842740 0.903238690 0.475610610 0.420945570 0.924261350 0.382424480 0.566353280 0.074557440 0.254199720 0.669468360 0.057107580 0.347812110 0.895503810 0.060178000 0.451627460 0.789909930 0.980009450 0.406832670 0.641090780 0.079160630 0.573803210 0.744420930 0.167226550 0.612843610 0.792099410 0.015093330 0.935026800 0.676556030 0.121834470 0.173594870 0.662579270 0.078531650 0.932712620 0.527437410 0.396061370 0.041489890 0.503619950 0.261408080 0.071200820 0.730853060 0.205438460 0.995032670 0.753592300 0.339062580 0.968136730 0.759034800 0.424339020 0.731112140 0.773403260 0.434175420 0.870750350 0.534562730 0.482766530 0.893451510 0.519384260 0.473133310 0.756240710 0.529387150 0.686692210 0.622484730 0.565947980 0.577800580 0.705623580 0.680431050 0.467160770 0.517735740 0.750917760 0.484135550 0.064795790 0.766265370 0.534348300 0.978153440 0.791190080 0.438118740 0.985858570 0.553505060 0.497849080 0.005710420 0.620263600 0.570404170 0.988543060 0.622823980 0.517911830 0.076313590 0.582650580 0.598859880 0.144661820 0.634152850 0.577995960 0.270762130 0.537852380 0.791123090 0.345099120 0.491112740 0.815341470 0.214534120 0.421980290 0.559189050 0.971224490 0.504921970 0.586274440 0.069234090 0.589650920 0.743107340 0.930114220 0.485482820 0.771148880 0.858905140 0.805904450 0.201152810 0.838378610 0.928011410 0.977952320 0.183040990 0.978914130 0.159758750 0.930389880 0.878394330 0.732850890 0.934818050 0.118639170 0.017261830 0.031985610 0.678873380 0.231286690 0.350616850 0.971940830 0.428994440 0.149675600 0.587069290 0.844617590 0.059549820 0.882775860 0.177442570 0.546397650 0.421455680 0.523893410 0.269266780 0.419787320 0.641723650 0.829241570 0.429122030 0.015225860 0.258072380 0.886733930 0.005556740 0.152986630 0.603394670 0.659850910 0.395160500 0.021771270 0.278721010 0.881826650 0.932469830 0.033102390 0.925009800 0.069794530 0.014491070 0.641010760 0.782058680 0.909383400 0.210318610 0.783850450 0.788369820 0.855524220 0.972045140 0.732350870 0.036132960 0.944034140 0.461900290 0.775550300 0.145203510 0.040563100 0.162065210 0.120995540 0.038069870 0.898325020 0.241823200 0.309629990 0.922183650 0.343981190 0.280720960 0.368695360 0.701971020 0.272729660 0.476779020 0.610322150 0.203617720 0.238310520 0.980499910 0.226280660 0.241115990 0.930138510 0.406890420 0.023681300 0.059143470 0.443784510 0.252405840 0.262977970 0.528959150 0.035581710 0.345299550 0.965255660 0.857864760 0.588933180 0.954767050 0.139609300 0.399598420 0.732452330 0.933958890 0.780098360 0.623365890 0.177494110 0.991255380 0.126504170 0.484024730 0.801469120 0.272072450 0.598294080 0.990169700 0.493950500 0.530252960 0.250696240 0.796288640 0.168195390 0.404016250 0.556996260 0.398625700 0.405149470 0.527489730 0.136232530 0.701159640 0.385808130 0.306809560 0.450552140 0.748753740 0.752837460 0.413142550 0.510088380 0.851000890 0.362760730 0.441769030 0.568684140 0.285535290 0.105155070 0.965785980 0.377911730 0.892366870 0.255431530 0.457009580 0.141085020 0.220596580 0.654704900 0.968059670 0.475798250 0.911359320 0.945329520 0.038767220 0.822048730 0.059677810 0.254944450 0.600116890 0.148444160 0.050459230 0.636174920 0.449698560 0.655318270 0.518094290 0.740613710 0.460827560 0.695139240 0.562841710 0.376040950 0.505986340 0.726700880 0.100316000 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 348 349 349 350 350 351 351 352 352 353 353 354 354 355 355 356 356 357 357 358 358 359 359 360 360 361 361 362 362 363 363 364 364 365 365 366 366 367 367 368 368 369 369 370 370 371 371 372 372 373 373 374 374 375 375 376 376 377 377 378 378 379 379 380 380 381 381 382 382 383 383 384 384 385 385 386 386 387 387 388 388 389 389 390 390 391 391 392 392 393 393 394 394 395 395 396 396 397 397 398 398 399 399 400 400 401 401 402 402 403 403 404 404 405 405 406 406 407 407 408 408 409 409 410 410 411 411 412 412 413 413 414 414 415 415 416 416 417 417 418 418 419 419 420 420 421 421 422 422 423 423 424 424 425 425 426 426 427 427 428 428 429 429 430 430 431 431 432 432 433 433 434 434 435 435 436 436 437 437 438 438 439 439 440 440 441 441 442 442 443 443 444 444 445 445 446 446 447 447 448 448 449 449 450 450 451 451 452 452 453 453 454 454 455 455 456 456 457 457 458 458 459 459 460 460 461 461 462 462 463 463 464 464 465 465 466 466 467 467 468 468 469 469 470 470 471 471 472 472 473 473 474 474 475 475 476 476 477 477 478 478 479 479 480 480 481 481 482 482 ---------------------------------------------------------------------------------------- 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) 0.028470027 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.028470027 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.028470027 0.000000000 0.000000000 0.500000000 Length of vectors 0.028470027 0.028470027 0.028470027 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 0.028470 0.000000 0.000000 1.000000 0.000000 0.028470 0.000000 1.000000 0.000000 0.000000 0.028470 1.000000 0.028470 0.028470 0.000000 1.000000 0.000000 0.028470 0.028470 1.000000 0.028470 0.000000 0.028470 1.000000 0.028470 0.028470 0.028470 1.000000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The number of bands has been changed from the values supplied in | | the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 2997. Now, NBANDS = 3000. | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 3000 number of dos NEDOS = 3000 number of ions NIONS = 482 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 6590 max aug-charges IRDMAX= 4338 dimension x,y,z NGX = 120 NGY = 120 NGZ = 120 dimension x,y,z NGXF= 240 NGYF= 240 NGZF= 240 support grid NGXF= 240 NGYF= 240 NGZF= 240 ions per type = 258 170 12 42 NGX,Y,Z is equivalent to a cutoff of 11.36, 11.36, 11.36 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.72, 22.72, 22.72 a.u. SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true POSCAR = Optical_BPADAODA_6_geofrom953_RPA_true Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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. 28.64 28.64 28.64*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 = -0.00025 -0.00025 -0.00025 -0.00025 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= -0.705E-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 1.00 14.00 16.00 Ionic Valenz ZVAL = 4.00 1.00 5.00 6.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.75 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 1514.0000 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 = 0.83E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.24 75.84 Fermi-wavevector in a.u.,A,eV,Ry = 1.070372 2.022709 15.588138 1.145696 Thomas-Fermi vector in A = 2.206080 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 = T 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 2243 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 : 5416.84 direct lattice vectors reciprocal lattice vectors 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 length of vectors 17.562329920 17.562329920 17.562329920 0.056940053 0.056940053 0.056940053 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02847003 0.00000000 0.00000000 0.125 0.00000000 0.02847003 0.00000000 0.125 0.00000000 0.00000000 0.02847003 0.125 0.02847003 0.02847003 0.00000000 0.125 0.00000000 0.02847003 0.02847003 0.125 0.02847003 0.00000000 0.02847003 0.125 0.02847003 0.02847003 0.02847003 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) 0.98965009 0.09401061 0.81520303 0.00741399 0.16976227 0.80218705 0.03750575 0.19540530 0.73448967 0.00561418 0.03819736 0.76197504 0.04179341 0.06358620 0.69515748 0.05472871 0.14062305 0.68015850 0.00254576 0.21241286 0.87337268 0.96323242 0.08814865 0.89461882 0.01933871 0.96372686 0.60837691 0.05032871 0.91025683 0.55862690 0.00264994 0.85503414 0.52747803 0.94141312 0.96651587 0.62236903 0.89508574 0.91105615 0.59081612 0.92427289 0.85364507 0.54422942 0.86872202 0.79909892 0.50580958 0.84661482 0.83437289 0.42900557 0.77178144 0.83201424 0.40264000 0.75266033 0.85829267 0.33056100 0.90044048 0.86913030 0.38153903 0.88284243 0.89346677 0.30807516 0.80864559 0.88447567 0.28080200 0.79312942 0.87879432 0.13945339 0.74905317 0.90788456 0.08216680 0.74927763 0.87546371 0.00793528 0.82365161 0.80241319 0.13097489 0.84046371 0.78169397 0.05070972 0.79139887 0.81204451 0.99272157 0.79773627 0.78504738 0.55583571 0.90614194 0.72199022 0.48823100 0.89770278 0.74441130 0.01380450 0.81326616 0.77915268 0.91881675 0.89716744 0.66520137 0.89422462 0.86792214 0.65211509 0.82063885 0.88182024 0.58297512 0.78390371 0.94148482 0.60769126 0.92858300 0.95766859 0.54036774 0.88976787 0.92790210 0.52755940 0.81747535 0.90826976 0.39400353 0.79584040 0.88711086 0.37590497 0.86986562 0.85314564 0.30583370 0.88532416 0.89517908 0.34143206 0.73792693 0.85769466 0.27315288 0.75328794 0.83546575 0.25488583 0.82721859 0.14588712 0.13795637 0.98774096 0.16132935 0.13892876 0.06496131 0.19931937 0.20141686 0.09532205 0.16366441 0.19570352 0.93783218 0.20712707 0.25547329 0.96639162 0.22317034 0.25908949 0.04582433 0.14165359 0.06339087 0.09626421 0.12529081 0.06071441 0.96462110 0.23491673 0.31712124 0.84316090 0.21720198 0.26116220 0.78895631 0.20458029 0.28101764 0.71305700 0.25003476 0.39020719 0.81633031 0.23278865 0.40990678 0.74159974 0.20603061 0.35710427 0.68853014 0.16085214 0.38486022 0.61724217 0.19194929 0.35769608 0.53909419 0.22915310 0.40879954 0.49004681 0.27724516 0.38472332 0.43128202 0.19178301 0.28118017 0.51446796 0.23928688 0.25590253 0.45562043 0.28850804 0.30715579 0.41952170 0.42031459 0.27646688 0.39004245 0.44801176 0.29378311 0.46253324 0.52469821 0.28534988 0.48249219 0.47124938 0.25288150 0.33348966 0.54662727 0.24315814 0.35436465 0.57401573 0.25887557 0.42714678 0.15417575 0.47194355 0.61857051 0.08095955 0.35448030 0.63650201 0.61229728 0.22330946 0.30568239 0.65781337 0.25519846 0.42546467 0.75483846 0.22846560 0.32165154 0.76901627 0.22551448 0.24320663 0.84258448 0.22423434 0.21376350 0.81781436 0.23261792 0.37036969 0.89099452 0.23185373 0.34079216 0.90428097 0.22704600 0.26316582 0.99220338 0.20668294 0.16572117 0.98544316 0.13199523 0.14189260 0.98157444 0.11543201 0.06441958 0.00963167 0.26200728 0.11273205 0.00333265 0.24718373 0.03555943 0.98395786 0.17405411 0.01028395 0.10028297 0.44291519 0.12065067 0.06149731 0.42397173 0.05411490 0.09721156 0.41762589 0.98439193 0.17523402 0.46749033 0.12041851 0.20508088 0.47677553 0.04722493 0.17028878 0.44593124 0.98239255 0.98130816 0.41846909 0.07091646 0.04479639 0.43958207 0.18351396 0.23614471 0.57441931 0.97493928 0.16931074 0.61638318 0.98259537 0.14045796 0.65414714 0.91948321 0.26716961 0.56172194 0.90411923 0.23626139 0.59716361 0.84070236 0.17602851 0.64847737 0.84804955 0.15761168 0.70340065 0.78287277 0.21025674 0.77170706 0.80153679 0.19453969 0.81699795 0.86520272 0.23925322 0.87918443 0.88526235 0.27742692 0.78925314 0.76211423 0.32334493 0.85132912 0.78196200 0.30406366 0.89761451 0.84314411 0.41068413 0.96228634 0.90203789 0.44526902 0.02892068 0.93245194 0.49515689 0.02464867 0.99436776 0.44236244 0.89252250 0.91731172 0.49946233 0.88938352 0.97236341 0.51978586 0.95284855 0.01768871 0.07262380 0.72519295 0.78335353 0.17251488 0.66859475 0.70387922 0.54275052 0.82787326 0.99817323 0.56762112 0.92534701 0.08036571 0.63718309 0.78893303 0.09194606 0.64025110 0.71335563 0.04967966 0.69105215 0.65886087 0.08727743 0.67644443 0.79791730 0.15721777 0.74793286 0.75541270 0.17447152 0.74254892 0.67558860 0.14587240 0.01347623 0.80204914 0.03295583 0.02869993 0.83816485 0.96432184 0.06582944 0.90770423 0.96484579 0.03723002 0.83494171 0.10055021 0.07499387 0.90419336 0.10215406 0.08788194 0.94282197 0.03361616 0.92181108 0.30319843 0.54336171 0.97408880 0.26303887 0.49966540 0.02392844 0.30220721 0.45192966 0.92415654 0.38069564 0.55244444 0.97931474 0.41880260 0.51060183 0.02377165 0.38165398 0.45517133 0.95473337 0.18115837 0.50650607 0.86125770 0.25204778 0.56838053 0.98662221 0.53960991 0.46573439 0.91931825 0.53654404 0.42436336 0.91639479 0.57210909 0.35461564 0.04913334 0.58147827 0.44282855 0.04561403 0.61627943 0.37175206 0.98088301 0.60970363 0.32646033 0.97202675 0.65232118 0.25229196 0.04505399 0.69230300 0.23045439 0.09183869 0.66165621 0.17376028 0.15805149 0.69852843 0.15204436 0.06776101 0.76038636 0.26541786 0.13406855 0.79833626 0.24381738 0.17834884 0.76644773 0.18655053 0.29935940 0.74794935 0.20861062 0.29784057 0.75511260 0.28793168 0.32777108 0.69862134 0.33391727 0.33580312 0.68836424 0.17059648 0.36452624 0.63190322 0.21771596 0.35995146 0.63701768 0.29680438 0.90791814 0.70765569 0.27113177 0.94433911 0.60177086 0.18662787 0.39862881 0.55732541 0.19905561 0.39610060 0.57010137 0.33037991 0.48489112 0.47405104 0.27511276 0.52884295 0.45746337 0.21092816 0.60059309 0.42521707 0.21813883 0.51063867 0.44998414 0.34679866 0.58305626 0.41981018 0.35393152 0.62952769 0.41048074 0.29038399 0.76322841 0.40076485 0.26186899 0.82784983 0.42139858 0.30246017 0.89677578 0.43153893 0.26599060 0.76736862 0.39047237 0.18355558 0.83616035 0.40182904 0.14702919 0.90149669 0.42152447 0.18749743 0.38346586 0.56510883 0.73046670 0.38881106 0.63734823 0.69840064 0.37373356 0.64568388 0.62008132 0.37040028 0.50001649 0.69038847 0.36411881 0.50696682 0.61142975 0.36003347 0.57955274 0.57704546 0.42103568 0.68617565 0.75956730 0.40546183 0.56636954 0.81058765 0.39242880 0.37766251 0.60722770 0.46205106 0.38238250 0.64428284 0.49047988 0.31994487 0.68393880 0.35274270 0.30954267 0.60604021 0.38440779 0.24615484 0.64043293 0.45315290 0.24987059 0.68042762 0.48085721 0.17840134 0.72130350 0.42094702 0.16833781 0.78411659 0.42276624 0.21379636 0.85027545 0.37479008 0.19873518 0.91184472 0.35879044 0.11947172 0.77484714 0.30726087 0.10741319 0.83393327 0.32277541 0.13890990 0.90537362 0.31442234 0.06954815 0.02893425 0.29047543 0.99430271 0.03718135 0.30640845 0.95060975 0.10097839 0.35671478 0.10564915 0.08566642 0.37296221 0.06118323 0.14851344 0.34916211 0.98610670 0.15724143 0.56083985 0.18502829 0.75665349 0.48364450 0.11278454 0.66284082 0.42366182 0.08092119 0.21196303 0.38372934 0.95600345 0.22756626 0.48638156 0.00312195 0.31370345 0.47473296 0.95393370 0.37536482 0.53306820 0.94242570 0.42764276 0.55673760 0.03867576 0.30359443 0.61464565 0.02914396 0.35667508 0.60169275 0.98176771 0.41933648 0.71089325 0.02198141 0.49093618 0.78109769 0.01802024 0.45470840 0.84002753 0.06478007 0.47809912 0.69772314 0.07489503 0.54851808 0.75606489 0.12342264 0.57101549 0.82722063 0.11927891 0.53467124 0.77723319 0.06911069 0.12169558 0.80717675 0.03838798 0.05443541 0.76834570 0.04195411 0.98556891 0.70518607 0.10165980 0.12245805 0.66706057 0.10584533 0.05281859 0.69626097 0.07521756 0.98502201 0.87468700 0.99128552 0.07544998 0.82818850 0.04777194 0.18687757 0.61490125 0.22442608 0.03406568 0.55799375 0.27847760 0.04650978 0.57286516 0.35502730 0.03062841 0.68584504 0.24645840 0.00580607 0.69894448 0.32232595 0.99119440 0.64442217 0.37813872 0.00320767 0.66637436 0.45869157 0.97844716 0.65635589 0.46025879 0.89247059 0.71814247 0.44435628 0.84552342 0.71074355 0.43968556 0.76704856 0.58497059 0.47114516 0.85912228 0.57618742 0.46696760 0.78045652 0.63986206 0.45330972 0.73489945 0.62098035 0.51492504 0.61521525 0.58163834 0.57768350 0.64571549 0.56189446 0.63915023 0.59940026 0.64767041 0.51499934 0.53955600 0.62869771 0.57733785 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13.47115988 10.27344650 8.27440674 15.08818892 10.11919357 8.20103905 13.70663489 11.23746860 7.96117486 12.90654660 10.90586178 9.04328344 10.80461319 10.21492442 10.14546822 11.34026847 9.86817589 11.22496721 10.52686512 11.37460142 9.04458832 9.47586048 11.04139660 10.13939780 8.70641248 10.25077704 11.18069521 9.19810732 13.13513016 8.42414756 0.04544042 10.75840337 9.03347119 0.25736962 11.38364901 10.45040927 7.30079683 9.88854204 12.06753281 8.08351422 10.27500252 11.94909772 5.60189431 10.52965999 11.03360490 4.58092758 10.03926881 11.26340922 3.30542087 9.59816262 13.14593608 5.29269281 9.11221347 13.37477921 4.01446025 9.33149321 12.42784350 3.01797171 9.65346429 12.24129415 0.62631993 8.90027532 10.98032307 0.37871250 8.02024189 10.71900228 16.96912570 9.47505946 13.18919632 17.00538857 8.39288433 12.98184087 16.01612220 7.74699663 11.69667734 15.88388418 0.84119942 4.49014772 12.76038147 17.45932984 17.17686049 13.55888670 1.40945425 2.71870838 10.98478373 0.48404187 14.29998348 8.56383903 1.94176689 16.06037119 9.54696263 16.09230635 0.20949348 11.52418558 14.64841027 16.06585836 10.55556425 12.18163720 15.07752069 5.47849348 12.75924449 14.26523746 7.72318298 16.83269467 15.41879539 7.05916323 16.30847300 16.11924504 4.82095212 12.47455561 15.76884582 16.95963010 12.40149263 16.65766954 1.74961919 15.30608879 13.91391868 2.94246002 14.29374007 13.50518478 10.78601152 13.40788807 12.97009466 9.34067392 13.35975710 14.67111836 9.81713589 16.77162711 12.78730365 7.90017105 15.19703357 12.01674430 8.07511522 16.26834781 12.18858468 9.49026598 15.04001774 10.03325441 12.79131330 14.60008014 12.20080578 13.94705406 16.90144908 10.79025599 17.32617050 17.43159471 8.73240666 16.10942032 14.80242119 5.09391972 16.58544288 15.78892676 7.28624310 16.08581865 16.06046761 6.24428728 11.96432584 14.84169442 4.10880157 12.41960905 3.74932439 3.56183264 2.73283183 2.64665102 3.30202730 15.42576957 4.50497770 5.38468148 1.19182326 3.32855221 4.12329365 11.83908869 3.76081489 3.53728243 14.11355443 4.82870202 7.58868557 15.00383336 4.19507722 8.24221200 12.74012368 5.43653321 7.49198088 7.00045500 3.96553546 8.25193029 8.78576295 2.76156486 4.19227568 9.54971833 4.22512285 3.44347518 7.71774147 9.56631438 5.29476200 9.46407317 7.18475953 5.53145356 8.86130047 7.94800539 4.27820868 4.83983390 2.24663383 8.60575908 11.80602708 2.04674624 8.62165123 10.06014778 3.66373349 8.81369040 10.75620720 1.25242103 5.20931670 10.80237522 0.66462425 6.88623610 10.77745937 1.28618127 6.24039371 12.26572581 14.93079708 3.87161827 2.67492514 12.67566958 3.94811696 3.57940199 14.21156154 4.20648729 7.56947537 16.52005885 4.13912223 6.62133031 17.18474545 0.99674266 0.81550732 17.22971186 1.55355334 3.26020401 0.47364515 5.56688644 2.35495214 0.23038352 5.12024618 17.46076222 1.21618643 6.95262821 16.39734190 3.58996486 8.57738450 3.00514033 3.46075704 7.95614975 16.29027280 1.55467224 12.06635666 16.28137801 2.42324238 10.81819994 0.63254121 5.48613643 9.12926544 15.81825568 4.54519245 10.25493808 13.77923300 3.86533376 16.01016804 16.40743146 2.58084199 14.10898102 15.85146780 5.21370886 13.23418223 12.56481000 6.60880766 15.15576192 13.20387491 8.99773571 1.35549487 0.39928730 7.59706262 1.50825728 16.00476130 7.34912678 14.83633651 15.56849775 0.66320978 11.85095047 13.52091536 1.05688714 13.50179736 13.00061992 0.92187532 13.10623626 14.72524968 4.08015636 11.49494816 12.15588748 2.68324161 12.43347609 11.57713477 2.44295364 10.81651799 12.25396906 12.19813999 10.54648172 1.19974106 11.67426254 12.64981870 17.41940785 11.62280948 14.87240620 3.36479858 13.45497759 13.29966091 4.11372376 1.35328307 16.41084715 15.99328256 0.16531070 14.29841622 15.99171600 0.49198619 14.12722986 2.69316152 1.66102216 16.31119252 2.73343194 1.04184518 4.78706033 7.21123264 15.58824202 7.21947183 10.39728867 1.04252818 7.27890170 7.30675924 15.16799584 10.00503631 5.65410852 15.29580991 8.86833207 7.85295631 1.74674828 10.29324486 8.40688414 1.65123801 11.40295001 6.17434425 3.44698080 11.85518457 1.92075444 1.34551104 10.68222096 2.56407295 0.56679101 13.78214413 5.44641008 2.64992165 14.96062336 4.74877937 5.71506034 12.31262232 6.95184686 4.73206688 14.12902333 5.47754845 5.95341084 12.04046223 1.90732207 15.03877959 11.86084139 4.99636994 15.73643366 12.98975744 3.86548339 16.17298015 13.10302885 5.58863440 17.14029853 9.63843901 3.20490796 16.64284852 11.09278029 2.31171825 15.53469026 10.31465475 3.42233628 11.11311273 7.28976558 2.92483868 8.93017501 8.31220228 2.72013620 8.36125615 8.05318672 6.97377167 10.63899234 7.12550019 7.19793655 16.62849079 7.87372394 5.22423765 14.45227821 7.52929837 6.38830769 12.66017310 6.46257475 2.62607781 14.74644091 6.91401339 1.51734526 6.60260781 12.30526370 10.37792128 6.50286730 7.81886010 12.62963063 6.15122239 10.24392352 9.05323127 9.51961053 5.73679619 12.60516824 8.65281173 7.65743173 11.30618262 5.27643606 5.34202258 10.08137713 6.20591429 3.38175325 11.16410197 6.64569031 4.08913106 16.91767562 8.11149945 4.60473858 15.01142433 6.18379138 1.52465348 12.68692879 4.56675408 1.18835031 14.53713658 5.03707854 15.66394673 1.86497999 4.54651788 17.04692682 17.38956296 6.61541567 2.87939984 1.43861545 10.60003225 3.61742900 12.57114526 10.17189355 2.24919899 13.61691369 9.87568045 3.90487131 14.16836576 7.52606989 1.76466748 11.17050748 8.87572090 1.04612038 12.08138035 9.16687429 2.26448805 10.81661055 9.25258602 15.86297587 8.35283045 7.39278498 16.23218276 6.71626489 9.94648315 1.30940236 4.46433935 11.75742421 1.00294216 6.10839103 15.72713336 1.05686589 7.93163045 13.87265880 17.21124929 7.14492957 11.25904779 1.39024510 10.07732128 13.07376597 2.93688784 10.76296167 13.91111117 0.26507404 16.42124915 11.88190021 2.13969716 3.04873038 11.63643574 1.37919875 16.38060675 9.26302981 6.95576045 0.72865914 8.84473972 4.59093494 1.25045229 12.83548256 3.60797801 17.47509203 13.23483660 5.95472889 17.00273666 13.33041958 7.45238187 12.84003261 13.58276321 7.62513197 15.29240492 9.38816703 8.47850507 15.69109019 9.12159773 8.30932329 13.28134885 9.29727178 12.05991515 10.93228220 9.93936514 10.14752441 12.39239411 11.94995459 8.20443157 9.09264588 13.18786544 8.50254826 1.13796504 13.45740523 9.38440114 17.17865343 13.89514121 7.69438586 17.31397346 9.72083848 8.74338979 0.10028828 10.89327398 10.01762622 17.36111936 10.93824022 9.09573843 1.34024444 10.23270171 10.51737479 2.54059861 11.13720157 10.15095574 4.75521386 9.44594095 13.89396471 6.06074460 8.62508397 14.31929589 3.76771899 7.41095707 9.82066258 17.05696492 8.86760622 10.29634514 1.21591193 10.35564399 13.05069627 16.33497279 8.52620946 13.54317105 15.08437544 14.15355983 3.53271201 14.72388175 16.29804255 17.17512129 3.21462626 17.19201291 2.80573588 16.33981403 15.42665102 12.87056911 16.41758301 2.08358024 0.30315795 0.56174184 11.92259827 4.06193316 6.15764880 17.06954552 7.53414189 2.62865227 10.31030456 14.83345277 1.04583359 15.50360090 3.11630496 9.59601580 7.40174370 9.20078891 4.72895203 7.37244341 11.27016246 14.56341404 7.53638267 0.26740158 4.53235228 15.57311383 0.09758930 2.68680167 10.59701627 11.58851938 6.93993907 0.38235423 4.89499033 15.48693056 16.37634279 0.58135509 16.24532729 1.22575456 0.25449695 11.25764245 13.73477255 15.97089129 3.69368482 13.76624021 13.84561088 15.02499861 17.07137745 12.86178760 0.63457896 16.57943902 8.11204528 13.62047024 2.55011195 0.71238254 2.84624269 2.12496359 0.66859562 15.77668038 4.24697882 5.43782404 16.19569351 6.04111115 4.93011411 6.47514955 12.32824665 4.78976827 8.37335045 10.71867896 3.57600158 4.18528798 17.21986291 3.97401561 4.23455857 16.33539938 7.14594380 0.41589880 1.03869713 7.79388998 4.43283464 4.61850587 9.28975511 0.62489773 6.06426462 16.95213836 15.06610394 10.34303881 16.76793393 2.45186459 7.01787929 12.86356947 16.40249416 13.70034477 10.94775742 3.11721012 17.40875402 2.22170797 8.50060200 14.07566511 4.77822613 10.50743802 17.38968695 8.67492165 9.31247742 4.40281008 13.98468381 2.95390293 7.09546668 9.78215208 7.00079606 7.11536866 9.26394867 2.39256064 12.31399692 6.77568966 5.38829072 7.91274533 13.14986021 13.22157985 7.25574577 8.95834042 14.94555839 6.37092362 7.75849345 9.98741849 5.01466497 1.84676803 16.96145201 6.63701048 15.67204138 4.48597280 8.02615302 2.47778167 3.87418992 11.49814345 17.00138331 8.35612584 16.00559305 16.60218891 0.68084271 14.43709101 1.04808139 4.47741854 10.53945081 2.60702531 0.88618164 11.17271383 7.89775448 11.50891566 9.09894285 13.00690232 8.09320564 12.20826467 9.88481180 6.60415523 8.88629904 12.76256061 1.76178269 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 98385 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 98154 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 98154 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 98154 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 98296 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 98296 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 98296 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 98512 maximum and minimum number of plane-waves per node : 98512 98154 maximum number of plane-waves: 98512 maximum index in each direction: IXMAX= 28 IYMAX= 28 IZMAX= 28 IXMIN= -29 IYMIN= -29 IZMIN= -29 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 NGX is ok and might be reduce to 120 NGY is ok and might be reduce to 120 NGZ is ok and might be reduce to 120 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 10430293. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 176651. kBytes fftplans : 123807. kBytes grid : 319795. kBytes one-center: 1480. kBytes wavefun : 9778560. kBytes initial charge density was supplied: number of electron 1514.0000023 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 6358 Maximum index for augmentation-charges 1027 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.101 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 48008 total energy-change (2. order) : 0.4436160E+04 (-0.4782077E+05) number of electron 1514.0000023 magnetization augmentation part 1514.0000023 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.81849817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63207305 PAW double counting = 139828.10708451 -140107.24414972 entropy T*S EENTRO = -0.01877409 eigenvalues EBANDS = -5029.26359064 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4436.16041261 eV energy without entropy = 4436.17918670 energy(sigma->0) = 4436.16979966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 57928 total energy-change (2. order) :-0.7389939E+04 (-0.6967128E+04) number of electron 1514.0000023 magnetization augmentation part 1514.0000023 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.81849817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63207305 PAW double counting = 139828.10708451 -140107.24414972 entropy T*S EENTRO = -0.00069041 eigenvalues EBANDS = -12419.22023631 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2953.77814938 eV energy without entropy = -2953.77745896 energy(sigma->0) = -2953.77780417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 56672 total energy-change (2. order) :-0.3416769E+03 (-0.3351925E+03) number of electron 1514.0000023 magnetization augmentation part 1514.0000023 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.81849817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63207305 PAW double counting = 139828.10708451 -140107.24414972 entropy T*S EENTRO = -0.00177167 eigenvalues EBANDS = -12760.89602595 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3295.45502028 eV energy without entropy = -3295.45324861 energy(sigma->0) = -3295.45413444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 56552 total energy-change (2. order) :-0.2934565E+01 (-0.2933317E+01) number of electron 1514.0000023 magnetization augmentation part 1514.0000023 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.81849817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63207305 PAW double counting = 139828.10708451 -140107.24414972 entropy T*S EENTRO = -0.00178993 eigenvalues EBANDS = -12763.83057312 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.38958571 eV energy without entropy = -3298.38779578 energy(sigma->0) = -3298.38869075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 56264 total energy-change (2. order) :-0.2354094E-01 (-0.2354039E-01) number of electron 1514.0000023 magnetization augmentation part 1514.0000023 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.81849817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63207305 PAW double counting = 139828.10708451 -140107.24414972 entropy T*S EENTRO = -0.00179001 eigenvalues EBANDS = -12763.85411399 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.41312666 eV energy without entropy = -3298.41133665 energy(sigma->0) = -3298.41223165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 56824 total energy-change (2. order) :-0.2944663E-03 (-0.2944634E-03) number of electron 1514.0000023 magnetization augmentation part 1514.0000023 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.81849817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63207305 PAW double counting = 139828.10708451 -140107.24414972 entropy T*S EENTRO = -0.00179001 eigenvalues EBANDS = -12763.85440846 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.41342112 eV energy without entropy = -3298.41163112 energy(sigma->0) = -3298.41252612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 51016 total energy-change (2. order) :-0.4695437E-05 (-0.4695426E-05) number of electron 1514.0000023 magnetization augmentation part 1514.0000023 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.81849817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63207305 PAW double counting = 139828.10708451 -140107.24414972 entropy T*S EENTRO = -0.00179001 eigenvalues EBANDS = -12763.85441315 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.41342582 eV energy without entropy = -3298.41163581 energy(sigma->0) = -3298.41253081 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7089 0.7215 (the norm of the test charge is 1.0000) 1 -54.9542 2 -54.7259 3 -54.6603 4 -54.8365 5 -56.1164 6 -54.6842 7 -57.0416 8 -57.1099 9 -55.6124 10 -54.1334 11 -54.1623 12 -54.0573 13 -53.9902 14 -54.1307 15 -54.4091 16 -54.3769 17 -54.1635 18 -54.2678 19 -54.2430 20 -54.5047 21 -55.8441 22 -55.9408 23 -53.9801 24 -54.4791 25 -54.8154 26 -54.4328 27 -54.3392 28 -53.5802 29 -53.4830 30 -56.3392 31 -56.4435 32 -55.2821 33 -54.0259 34 -54.1280 35 -54.1620 36 -54.1502 37 -55.3851 38 -55.4205 39 -53.7561 40 -53.9724 41 -53.8967 42 -53.9284 43 -53.8708 44 -54.8681 45 -54.7561 46 -54.8026 47 -54.6146 48 -56.3132 49 -54.6967 50 -57.1925 51 -57.1499 52 -55.9603 53 -54.4255 54 -54.3715 55 -54.3704 56 -54.3127 57 -54.5272 58 -54.7812 59 -54.6311 60 -54.3904 61 -54.4204 62 -54.5138 63 -54.4940 64 -55.8175 65 -55.8567 66 -54.1485 67 -54.3722 68 -54.2118 69 -54.4911 70 -54.3806 71 -53.7489 72 -53.6799 73 -56.7014 74 -56.6655 75 -54.8471 76 -53.7056 77 -53.7661 78 -53.7580 79 -53.6575 80 -55.2173 81 -55.4308 82 -54.1741 83 -54.2315 84 -54.1370 85 -54.1013 86 -55.4310 87 -55.1603 88 -54.8805 89 -54.7816 90 -54.9842 91 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-0.021594 0.149735 15.16800 10.00504 5.65411 0.079257 0.037622 -0.009898 15.29581 8.86833 7.85296 -0.010702 0.030673 -0.007015 1.74675 10.29324 8.40688 0.078706 -0.099461 0.034766 1.65124 11.40295 6.17434 0.076822 -0.058919 -0.002466 3.44698 11.85518 1.92075 -0.009845 -0.002828 0.029601 1.34551 10.68222 2.56407 -0.032339 0.070164 0.052326 0.56679 13.78214 5.44641 -0.003512 0.055084 0.016960 2.64992 14.96062 4.74878 0.024817 0.006162 0.031673 5.71506 12.31262 6.95185 0.050768 0.063060 0.044193 4.73207 14.12902 5.47755 0.010643 0.053970 0.054535 5.95341 12.04046 1.90732 -0.094823 -0.023281 0.043940 15.03878 11.86084 4.99637 0.001676 0.129450 -0.006299 15.73643 12.98976 3.86548 0.060126 0.140803 0.104215 16.17298 13.10303 5.58863 0.039820 -0.014774 -0.001572 17.14030 9.63844 3.20491 0.222398 0.167108 -0.009543 16.64285 11.09278 2.31172 0.039221 0.046536 0.133153 15.53469 10.31465 3.42234 -0.048955 -0.068981 -0.002538 11.11311 7.28977 2.92484 -0.011515 0.001235 0.050563 8.93018 8.31220 2.72014 -0.032545 -0.100932 -0.030067 8.36126 8.05319 6.97377 -0.034573 0.051788 0.079802 10.63899 7.12550 7.19794 -0.012599 0.032927 -0.025657 16.62849 7.87372 5.22424 0.079376 -0.114759 0.123845 14.45228 7.52930 6.38831 -0.019847 -0.023366 0.022573 12.66017 6.46257 2.62608 -0.022784 0.038290 0.084461 14.74644 6.91401 1.51735 -0.042469 -0.121209 -0.050386 6.60261 12.30526 10.37792 0.001278 -0.024215 0.109886 6.50287 7.81886 12.62963 -0.009278 0.119686 -0.004876 6.15122 10.24392 9.05323 0.182417 -0.008148 0.146548 9.51961 5.73680 12.60517 0.117002 -0.038789 -0.132945 8.65281 7.65743 11.30618 0.125217 0.023273 -0.016664 5.27644 5.34202 10.08138 -0.036481 0.047536 0.102832 6.20591 3.38175 11.16410 0.013827 0.031740 0.072433 6.64569 4.08913 16.91768 0.099038 -0.042721 0.170016 8.11150 4.60474 15.01142 0.029471 -0.213712 0.020024 6.18379 1.52465 12.68693 -0.058187 0.035965 0.054640 4.56675 1.18835 14.53714 0.073220 -0.015793 0.066963 5.03708 15.66395 1.86498 0.060406 0.063096 -0.004359 4.54652 17.04693 17.38956 -0.021502 0.014226 -0.005087 6.61542 2.87940 1.43862 0.037563 0.150935 -0.055197 10.60003 3.61743 12.57115 -0.097992 -0.023654 -0.063288 10.17189 2.24920 13.61691 -0.011008 0.040248 0.047159 9.87568 3.90487 14.16837 0.051127 0.054767 -0.045136 7.52607 1.76467 11.17051 0.006156 -0.012187 0.037565 8.87572 1.04612 12.08138 -0.062253 0.063314 0.084835 9.16687 2.26449 10.81661 0.039357 0.008331 0.075910 9.25259 15.86298 8.35283 -0.084345 0.074389 -0.062666 7.39278 16.23218 6.71626 -0.066452 -0.007064 -0.019680 9.94648 1.30940 4.46434 0.018317 -0.010080 -0.002182 11.75742 1.00294 6.10839 -0.022520 -0.032676 0.079984 15.72713 1.05687 7.93163 0.029892 0.024423 -0.168013 13.87266 17.21125 7.14493 -0.005468 -0.153059 0.043775 11.25905 1.39025 10.07732 0.080140 -0.083291 0.097382 13.07377 2.93689 10.76296 0.045649 0.008936 0.062160 13.91111 0.26507 16.42125 0.061724 0.039272 -0.056195 11.88190 2.13970 3.04873 0.107180 0.112673 0.014131 11.63644 1.37920 16.38061 0.056250 0.088125 0.087450 9.26303 6.95576 0.72866 0.039393 -0.049585 -0.027248 8.84474 4.59093 1.25045 0.021080 -0.059954 -0.005541 12.83548 3.60798 17.47509 0.005282 0.028973 0.014572 13.23484 5.95473 17.00274 0.004340 -0.052621 -0.017484 13.33042 7.45238 12.84003 -0.025162 0.099319 -0.032263 13.58276 7.62513 15.29240 0.099620 0.025043 -0.048582 9.38817 8.47851 15.69109 0.041420 -0.079258 -0.045673 9.12160 8.30932 13.28135 0.124372 0.016611 -0.023707 9.29727 12.05992 10.93228 0.032911 0.064929 -0.036888 9.93937 10.14752 12.39239 0.024827 0.017943 -0.014822 11.94995 8.20443 9.09265 0.081132 -0.072770 -0.005708 13.18787 8.50255 1.13797 -0.003322 0.101420 -0.013760 13.45741 9.38440 17.17865 -0.141120 0.050896 -0.031208 13.89514 7.69439 17.31397 -0.038734 0.022164 -0.053840 9.72084 8.74339 0.10029 -0.035442 -0.037465 -0.028928 10.89327 10.01763 17.36112 -0.009586 -0.035386 0.048558 10.93824 9.09574 1.34024 -0.068043 -0.051622 -0.074656 10.23270 10.51737 2.54060 -0.017333 0.074899 0.153830 11.13720 10.15096 4.75521 -0.118684 -0.053101 0.061856 9.44594 13.89396 6.06074 -0.085111 0.075250 0.084199 8.62508 14.31930 3.76772 -0.061105 -0.092350 0.083784 7.41096 9.82066 17.05696 0.003161 0.147524 -0.013540 8.86761 10.29635 1.21591 0.048922 -0.115891 0.093438 10.35564 13.05070 16.33497 0.191590 -0.083346 0.208763 8.52621 13.54317 15.08438 0.197771 -0.173053 0.174546 14.15356 3.53271 14.72388 0.092201 0.088904 0.072916 16.29804 17.17512 3.21463 -0.201796 0.065200 -0.140389 17.19201 2.80574 16.33981 0.026902 0.093789 0.127104 15.42665 12.87057 16.41758 -0.072385 0.073520 0.100116 2.08358 0.30316 0.56174 0.019737 0.136949 -0.247658 11.92260 4.06193 6.15765 -0.001610 -0.058971 -0.056985 17.06955 7.53414 2.62865 0.068778 -0.062978 0.023499 10.31030 14.83345 1.04583 -0.328923 -0.222231 -0.352445 15.50360 3.11630 9.59602 -0.009203 0.049712 -0.083427 7.40174 9.20079 4.72895 0.108344 -0.092779 -0.000266 7.37244 11.27016 14.56341 0.129752 -0.061070 0.067326 7.53638 0.26740 4.53235 0.085729 -0.029863 -0.006979 15.57311 0.09759 2.68680 -0.174915 0.139991 -0.044564 10.59702 11.58852 6.93994 -0.045805 0.048002 0.016585 0.38235 4.89499 15.48693 0.147696 0.281950 0.035258 16.37634 0.58136 16.24533 0.386582 0.799621 -0.465891 1.22575 0.25450 11.25764 -0.009287 0.006559 -0.055144 13.73477 15.97089 3.69368 -0.186427 0.282753 -0.130317 13.76624 13.84561 15.02500 -0.060522 -0.072523 0.164931 17.07138 12.86179 0.63458 -0.193549 0.009326 0.048544 16.57944 8.11205 13.62047 -0.120420 -0.179299 -0.019669 2.55011 0.71238 2.84624 0.012732 0.142431 -0.134953 2.12496 0.66860 15.77668 0.063039 0.119302 0.228767 4.24698 5.43782 16.19569 0.024474 -0.033141 -0.115250 6.04111 4.93011 6.47515 0.105759 0.013317 -0.023294 12.32825 4.78977 8.37335 -0.284885 -0.021591 -0.238886 10.71868 3.57600 4.18529 0.021671 0.217723 0.419961 17.21986 3.97402 4.23456 0.072269 0.001143 0.121192 16.33540 7.14594 0.41590 0.690873 0.321381 0.651952 1.03870 7.79389 4.43283 -0.178258 -0.048856 -0.880138 4.61851 9.28976 0.62490 -0.102429 0.062187 0.034406 6.06426 16.95214 15.06610 0.347042 -0.094401 0.215730 10.34304 16.76793 2.45186 -0.116284 0.126653 0.020868 7.01788 12.86357 16.40249 -0.544338 -0.091152 -0.131594 13.70034 10.94776 3.11721 0.171603 -0.216797 0.199255 17.40875 2.22171 8.50060 0.151919 -0.081351 -0.017979 14.07567 4.77823 10.50744 0.234195 -0.108249 -0.013229 17.38969 8.67492 9.31248 -0.024660 0.036530 0.062627 4.40281 13.98468 2.95390 -0.029062 0.019001 0.069291 7.09547 9.78215 7.00080 -0.032196 -0.110856 0.089297 7.11537 9.26395 2.39256 -0.021278 0.102723 0.128536 12.31400 6.77569 5.38829 0.093299 -0.031739 0.143730 7.91275 13.14986 13.22158 0.012231 0.146403 -0.133148 7.25575 8.95834 14.94556 0.112592 -0.348445 0.210687 6.37092 7.75849 9.98742 0.248614 0.145212 0.227447 5.01466 1.84677 16.96145 -0.127191 0.032758 -0.114366 6.63701 15.67204 4.48597 0.039363 -0.059007 -0.031075 8.02615 2.47778 3.87419 0.110135 0.176936 0.082529 11.49814 17.00138 8.35613 -0.035022 0.011794 -0.060469 16.00559 16.60219 0.68084 0.098024 -0.150298 -0.198003 14.43709 1.04808 4.47742 -0.026888 0.149549 0.302546 10.53945 2.60703 0.88618 0.003965 0.079172 0.022469 11.17271 7.89775 11.50892 0.003948 0.058403 -0.026474 9.09894 13.00690 8.09321 0.072067 -0.055219 0.094756 12.20826 9.88481 6.60416 0.192734 -0.072430 -0.178416 8.88630 12.76256 1.76178 -0.106185 0.049632 -0.164192 ----------------------------------------------------------------------------------- total drift: -0.062534 0.053013 -0.039666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3298.4134258170 eV energy without entropy= -3298.4116358111 energy(sigma->0) = -3298.41253081 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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) -------------------------------------------------------------------------------------- 284.962 0.000 0.721 0.002 0.782 -0.002 0.721 -0.002 288.196 0.000 1.597 -0.000 0.782 0.002 1.597 0.000 296.514 0.000 -------------------------------------------------------------------------------------- sumrule: sum of plasma frequencies squared should yield (valence only): 385.392 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 0.20886 0.76572 1.45606 0.31049 -1.04961 -0.66371 0.47991 0.41772 0.20216 0.34972 0.08396 -0.25256 -0.15339 0.11437 0.62657 0.09174 0.12300 0.04674 -0.08191 -0.04780 0.03769 0.83543 0.17913 0.13272 0.07165 -0.10346 -0.05888 0.05394 1.04429 0.18582 0.11964 0.07533 -0.07508 -0.03409 0.02891 1.25315 0.09520 0.14905 0.09973 -0.04350 -0.01215 0.01267 1.46200 0.10244 0.19629 0.18945 -0.02548 0.03531 -0.01884 1.67086 0.19554 0.30407 0.56920 -0.06059 0.18001 -0.12529 1.87972 0.25908 0.36078 0.43948 -0.00659 0.09270 0.02364 2.08858 0.42673 0.63781 0.57738 -0.00428 0.08160 0.06234 2.29744 0.76834 0.87898 0.89478 -0.04969 -0.01395 0.05012 2.50629 1.05964 0.83916 0.98355 -0.20988 -0.18820 0.08390 2.71515 1.25104 0.96405 1.10746 -0.28011 -0.22099 0.20041 2.92401 1.58455 1.47970 1.46410 0.15968 -0.29321 -0.03880 3.13287 1.71281 1.73808 2.01585 0.05346 -0.42001 0.09448 3.34172 1.44500 1.67477 2.19311 -0.22312 -0.18732 0.16743 3.55058 1.45313 1.67029 2.30607 -0.09996 -0.00233 -0.00011 3.75944 1.64222 1.96687 2.69031 0.04410 -0.09817 -0.12236 3.96830 1.99297 2.44787 3.27995 0.20108 0.04667 -0.01332 4.17716 2.14996 2.53734 3.44013 0.01365 0.31526 0.09684 4.38601 2.70445 2.59864 3.31989 0.14978 0.13421 0.15207 4.59487 2.54768 2.81483 3.17505 0.33114 0.09543 0.12572 4.80373 2.66708 2.73609 3.29353 0.32723 0.25142 0.19453 5.01259 2.70269 2.51955 3.31177 0.21293 0.32374 0.21798 5.22144 2.10553 2.09038 2.68091 0.24133 0.26215 0.11368 5.43030 1.60467 1.61590 2.07989 0.12177 0.09441 -0.08686 5.63916 1.25607 1.16770 1.48805 0.00156 0.06004 -0.06519 5.84802 0.93615 0.97079 1.21219 -0.00078 0.02631 0.01653 6.05687 0.76046 0.88591 1.04632 -0.00679 0.02608 0.04386 6.26573 0.67269 0.85068 0.99339 -0.00606 0.06085 0.02908 6.47459 0.66890 0.82080 1.03470 -0.00046 0.08929 0.00359 6.68345 0.68550 0.83223 0.99033 0.00769 0.07092 0.01323 6.89231 0.68488 0.82573 0.91225 -0.00991 0.04441 0.02443 7.10116 0.68103 0.81189 0.87136 -0.00965 0.05150 0.02360 7.31002 0.69619 0.81958 0.91364 -0.01460 0.05319 -0.00048 7.51888 0.70467 0.85359 0.94780 -0.01631 0.06277 -0.01066 7.72774 0.67926 0.83858 0.89815 0.00748 0.05176 -0.00228 7.93659 0.68417 0.83085 0.83416 0.01426 0.04198 -0.00296 8.14545 0.71891 0.83361 0.82644 0.01216 0.02591 -0.00961 8.35431 0.77055 0.85091 0.84134 -0.00120 0.02335 -0.00830 8.56317 0.82907 0.91999 0.88833 -0.00763 0.01654 -0.00790 8.77203 0.89607 0.97087 0.93502 0.00182 0.01135 -0.00624 8.98088 0.96879 1.03280 0.98410 0.00904 0.01604 -0.00599 9.18974 1.05865 1.10502 1.07251 0.00594 0.02260 -0.00745 9.39860 1.16721 1.18338 1.16896 0.00170 0.02599 -0.00789 9.60746 1.26592 1.26777 1.25623 -0.00690 0.02000 -0.00370 9.81631 1.38252 1.36692 1.34620 -0.01553 0.01929 -0.01610 10.02517 1.50638 1.46561 1.46864 -0.01639 0.03573 -0.03520 10.23403 1.61107 1.57357 1.60152 -0.00512 0.03583 -0.01915 10.44289 1.70723 1.70474 1.72414 0.01119 0.04483 -0.00387 10.65175 1.79884 1.83119 1.86945 0.00963 0.06555 -0.01784 10.86060 1.91173 1.94724 1.97862 0.00068 0.05809 -0.02052 11.06946 2.03119 2.03955 2.09293 -0.00884 0.03145 -0.03495 11.27832 2.14783 2.12435 2.19568 -0.01644 0.03801 -0.05337 11.48718 2.24613 2.18627 2.26279 -0.02822 0.04217 -0.04186 11.69603 2.29415 2.25594 2.33032 -0.00447 0.04190 -0.03043 11.90489 2.33718 2.31398 2.40197 0.01140 0.05585 -0.02288 12.11375 2.39178 2.39436 2.46660 0.01426 0.03654 0.00080 12.32261 2.42866 2.46114 2.48936 0.02060 0.02279 0.03042 12.53147 2.44539 2.47544 2.50443 0.01151 0.02210 0.03456 12.74032 2.44987 2.48348 2.53339 0.00508 0.01269 0.03228 12.94918 2.45426 2.47639 2.54491 0.00038 -0.01765 0.04699 13.15804 2.47552 2.47932 2.53225 -0.01670 -0.04820 0.02313 13.36690 2.62607 2.56056 2.56664 -0.04376 -0.06254 0.03855 13.57575 2.72412 2.64249 2.59271 -0.03709 -0.05259 0.04141 13.78461 2.58285 2.51790 2.54776 -0.05176 -0.03957 0.04129 13.99347 2.51365 2.44583 2.48965 -0.03488 -0.03408 0.04450 14.20233 2.41110 2.40008 2.39032 0.00456 -0.02003 0.02464 14.41119 2.34141 2.34565 2.32219 0.00168 -0.02427 0.02295 14.62004 2.22101 2.23264 2.22811 0.00199 -0.02325 0.01302 14.82890 2.09329 2.09609 2.15185 -0.00408 -0.01695 0.00698 15.03776 1.98177 2.02927 2.08847 0.02018 -0.00747 0.00358 15.24662 1.91094 1.96348 2.04169 0.02222 -0.00284 -0.00007 15.45547 1.83222 1.88792 2.00188 0.01520 0.00319 0.00757 15.66433 1.73823 1.81580 1.93541 0.01867 -0.00352 0.02324 15.87319 1.64690 1.74507 1.86763 0.02992 -0.00579 0.02401 16.08205 1.56973 1.65129 1.78706 0.03078 0.00489 0.02296 16.29090 1.49444 1.56618 1.70896 0.02707 0.02283 0.01716 16.49976 1.43820 1.50190 1.64377 0.02664 0.03182 0.01464 16.70862 1.37477 1.45525 1.58818 0.03011 0.03989 0.00671 16.91748 1.31497 1.39651 1.52621 0.02509 0.03861 0.00066 17.12634 1.26167 1.33292 1.46326 0.01879 0.04021 -0.00133 17.33519 1.22128 1.27204 1.40281 0.01040 0.03819 -0.00116 17.54405 1.17718 1.21780 1.33876 0.01019 0.03484 0.00329 17.75291 1.13432 1.16441 1.27535 0.00573 0.03212 0.00346 17.96177 1.08384 1.11239 1.22172 0.00564 0.02682 0.00627 18.17062 1.04401 1.06971 1.16576 0.00413 0.02260 0.00556 18.37948 1.00323 1.03128 1.10725 0.00492 0.01993 0.00409 18.58834 0.96363 0.98767 1.05224 0.00370 0.01419 0.00034 18.79720 0.92010 0.93956 1.00292 0.00427 0.01323 -0.00571 19.00606 0.88885 0.90284 0.96124 0.00719 0.01153 -0.00863 19.21491 0.85276 0.86475 0.93177 0.00836 0.01314 -0.00968 19.42377 0.82451 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0.00030 0.00030 0.00031 0.00000 0.00000 0.00000 62.44847 0.00030 0.00030 0.00030 0.00000 0.00000 0.00000 frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 4.22362 5.03932 4.14667 -1.12629 -0.68093 0.55864 0.20886 3.53119 3.70324 3.87233 -0.15794 -0.06665 0.11597 0.41772 3.29138 3.22272 3.78965 0.20034 0.16112 -0.04762 0.62657 3.39656 3.38338 3.85630 0.10531 0.09960 -0.00298 0.83543 3.50963 3.53021 3.93249 0.02877 0.05621 0.02894 1.04429 3.38377 3.56481 3.98369 0.08166 0.09677 -0.00249 1.25315 3.47886 3.66270 4.10622 0.06961 0.10377 0.00092 1.46200 3.61553 3.76132 4.29174 0.03519 0.12621 -0.00589 1.67086 3.75855 3.84956 4.36320 0.04045 0.04200 0.05150 1.87972 3.87454 3.97889 4.24214 0.05055 -0.06244 0.16873 2.08858 4.03673 4.11276 4.47140 -0.01176 -0.10295 0.10394 2.29744 4.16743 3.98843 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0.01858 6.05687 1.46758 1.63314 1.33030 -0.07674 0.01041 -0.02562 6.26573 1.66129 1.74622 1.55200 -0.05188 0.02043 -0.04489 6.47459 1.81951 1.85728 1.66103 -0.04255 0.00125 -0.03943 6.68345 1.91664 1.94372 1.66727 -0.04395 -0.02945 -0.01885 6.89231 1.97378 1.98516 1.73834 -0.04511 -0.02804 -0.02678 7.10116 2.04708 2.03942 1.86301 -0.03340 -0.00747 -0.04714 7.31002 2.10569 2.11001 1.95042 -0.02572 -0.01163 -0.04527 7.51888 2.14634 2.14496 1.95758 -0.00812 -0.01748 -0.03737 7.72774 2.19972 2.16329 1.95899 0.00052 -0.03153 -0.02158 7.93659 2.28752 2.21903 2.02867 -0.01327 -0.03750 -0.02990 8.14545 2.37783 2.27913 2.12855 -0.02363 -0.03423 -0.02415 8.35431 2.44605 2.36221 2.23349 -0.02723 -0.02506 -0.01911 8.56317 2.50965 2.43447 2.31601 -0.01380 -0.02522 -0.01746 8.77203 2.56405 2.46969 2.37490 -0.00665 -0.01199 -0.01383 8.98088 2.62119 2.52029 2.46033 -0.01163 -0.00429 -0.01736 9.18974 2.67121 2.55942 2.53023 -0.01785 -0.00155 -0.01572 9.39860 2.69859 2.59387 2.56819 -0.02289 -0.00634 -0.01789 9.60746 2.71465 2.62317 2.59956 -0.02459 -0.00596 -0.01694 9.81631 2.72773 2.63828 2.63437 -0.01662 0.00526 -0.03239 10.02517 2.70752 2.64394 2.66962 -0.00137 0.01259 -0.00854 10.23403 2.67326 2.65376 2.66108 0.00895 -0.00110 0.00733 10.44289 2.62949 2.63472 2.64811 -0.00142 0.01190 -0.00552 10.65175 2.59646 2.58043 2.59744 -0.01088 -0.00688 -0.01092 10.86060 2.55725 2.51594 2.53021 -0.02066 -0.03605 -0.00876 11.06946 2.49952 2.42729 2.45511 -0.01673 -0.02723 -0.01293 11.27832 2.40068 2.33452 2.35432 -0.01265 -0.02140 0.00593 11.48718 2.28347 2.24969 2.25308 0.00664 -0.02558 0.03545 11.69603 2.15932 2.16046 2.14793 0.02224 -0.02906 0.04063 11.90489 2.05312 2.07150 2.05523 0.01001 -0.04074 0.05288 12.11375 1.95366 1.98395 1.93213 0.00033 -0.06370 0.06668 12.32261 1.82965 1.84262 1.79394 -0.00373 -0.05664 0.05724 12.53147 1.71738 1.70763 1.69611 -0.01849 -0.05938 0.03227 12.74032 1.61429 1.59040 1.58010 -0.02425 -0.07661 0.03115 12.94918 1.52746 1.48367 1.46456 -0.02745 -0.08087 0.01643 13.15804 1.49049 1.41973 1.35540 -0.03414 -0.07202 0.00756 13.36690 1.41688 1.33722 1.27021 -0.02871 -0.03675 0.02598 13.57575 1.09889 1.11030 1.10699 0.00564 -0.01047 0.00307 13.78461 0.88342 0.90701 0.94915 0.00932 0.00369 -0.00208 13.99347 0.76679 0.82568 0.81467 0.04757 0.00948 -0.01635 14.20233 0.63688 0.71523 0.69806 0.04550 0.00734 -0.02301 14.41119 0.53263 0.60108 0.62310 0.02401 0.00110 -0.02274 14.62004 0.40669 0.45473 0.54200 0.01829 0.01539 -0.01861 14.82890 0.34548 0.42065 0.50103 0.03247 0.02319 -0.01730 15.03776 0.32189 0.39316 0.46014 0.03418 0.02147 -0.01488 15.24662 0.28564 0.33422 0.41500 0.01581 0.02401 -0.00412 15.45547 0.24186 0.29562 0.35610 0.01507 0.01616 0.00479 15.66433 0.19980 0.25050 0.29697 0.01981 0.01571 0.00307 15.87319 0.18462 0.20550 0.23251 0.01700 0.02521 -0.00716 16.08205 0.17834 0.17206 0.19862 0.00350 0.03712 -0.01748 16.29090 0.17403 0.16358 0.16483 0.00143 0.03662 -0.01951 16.49976 0.17302 0.16680 0.15334 -0.00035 0.02725 -0.02173 16.70862 0.16644 0.15844 0.12942 -0.00583 0.01824 -0.02500 16.91748 0.16912 0.13761 0.10274 -0.01398 0.00785 -0.01886 17.12634 0.17498 0.12829 0.08687 -0.01896 0.00229 -0.01643 17.33519 0.17968 0.12492 0.06780 -0.01634 -0.00513 -0.01158 17.54405 0.17777 0.12724 0.05627 -0.01499 -0.01005 -0.00931 17.75291 0.17431 0.12562 0.04986 -0.01304 -0.01517 -0.01003 17.96177 0.17611 0.13253 0.05216 -0.01115 -0.01859 -0.01150 18.17062 0.18405 0.14384 0.04506 -0.01034 -0.01865 -0.01390 18.37948 0.18616 0.14677 0.04555 -0.00759 -0.02020 -0.01694 18.58834 0.18974 0.14602 0.05785 -0.00778 -0.01782 -0.01844 18.79720 0.20096 0.15423 0.07037 -0.00470 -0.01693 -0.01740 19.00606 0.21091 0.16704 0.08713 -0.00525 -0.01366 -0.01451 19.21491 0.22022 0.17525 0.09933 -0.00602 -0.01225 -0.00703 19.42377 0.23393 0.18942 0.10043 -0.00698 -0.01214 -0.00366 19.63263 0.24079 0.20371 0.10964 -0.00995 -0.01218 -0.00697 19.84149 0.25013 0.21792 0.12207 -0.01204 -0.01596 -0.00861 20.05034 0.25901 0.23531 0.13753 -0.01388 -0.01531 -0.00699 20.25920 0.27015 0.25211 0.15017 -0.01454 -0.01612 -0.00598 20.46806 0.28738 0.26507 0.16363 -0.01145 -0.01908 -0.00332 20.67692 0.29436 0.27712 0.17704 -0.00739 -0.01906 -0.00034 20.88578 0.30488 0.28825 0.19436 -0.00706 -0.01966 -0.00110 21.09463 0.31578 0.29962 0.21002 -0.00900 -0.01882 -0.00216 21.30349 0.32840 0.31294 0.22178 -0.00957 -0.01817 -0.00331 21.51235 0.33933 0.32461 0.23188 -0.01006 -0.01750 -0.00442 21.72121 0.34959 0.33535 0.24486 -0.01013 -0.01422 -0.00502 21.93006 0.36105 0.34160 0.25647 -0.00885 -0.01510 -0.00525 22.13892 0.37195 0.34626 0.26975 -0.00740 -0.01858 -0.00442 22.34778 0.37983 0.35574 0.28132 -0.00478 -0.02161 -0.00721 22.55664 0.38876 0.36726 0.29482 -0.00270 -0.02212 -0.00823 22.76550 0.39785 0.37492 0.30399 -0.00284 -0.02173 -0.00729 22.97435 0.40747 0.38292 0.31675 -0.00357 -0.02168 -0.00627 23.18321 0.41020 0.38877 0.32717 -0.00487 -0.01990 -0.00627 23.39207 0.41634 0.39398 0.33832 -0.00502 -0.01801 -0.00512 23.60093 0.42661 0.40261 0.34482 -0.00633 -0.01615 -0.00290 23.80978 0.43522 0.40722 0.35723 -0.00647 -0.01651 -0.00169 24.01864 0.44263 0.41371 0.36791 -0.00575 -0.01690 -0.00137 24.22750 0.44826 0.42103 0.37609 -0.00665 -0.01543 -0.00140 24.43636 0.45343 0.42820 0.38256 -0.00722 -0.01553 -0.00166 24.64522 0.45946 0.43641 0.38977 -0.00587 -0.01590 -0.00138 24.85407 0.46507 0.44170 0.39630 -0.00482 -0.01611 -0.00179 25.06293 0.47061 0.44882 0.40250 -0.00491 -0.01634 -0.00203 25.27179 0.47632 0.45435 0.40787 -0.00370 -0.01544 -0.00148 25.48065 0.47854 0.45878 0.41548 -0.00465 -0.01401 -0.00012 25.68950 0.48226 0.46535 0.42099 -0.00614 -0.01406 0.00028 25.89836 0.48646 0.46972 0.42619 -0.00616 -0.01208 -0.00073 26.10722 0.49280 0.47610 0.43212 -0.00538 -0.01040 -0.00206 26.31608 0.49808 0.48140 0.43852 -0.00452 -0.00961 -0.00314 26.52493 0.50131 0.48662 0.44468 -0.00286 -0.00845 -0.00321 26.73379 0.50539 0.49172 0.45203 -0.00269 -0.00667 -0.00338 26.94265 0.50884 0.49481 0.45791 -0.00326 -0.00697 -0.00313 27.15151 0.51208 0.49946 0.46439 -0.00299 -0.00668 -0.00355 27.36037 0.51674 0.50430 0.47057 -0.00347 -0.00698 -0.00284 27.56922 0.51934 0.51011 0.47591 -0.00297 -0.00622 -0.00231 27.77808 0.52382 0.51566 0.48146 -0.00255 -0.00584 -0.00241 27.98694 0.52916 0.51974 0.48807 -0.00188 -0.00557 -0.00232 28.19580 0.53243 0.52467 0.49396 -0.00089 -0.00532 -0.00142 28.40465 0.53583 0.52758 0.49930 -0.00178 -0.00457 -0.00122 28.61351 0.53995 0.53130 0.50628 -0.00240 -0.00461 -0.00099 28.82237 0.54306 0.53348 0.51140 -0.00273 -0.00453 -0.00124 29.03123 0.54671 0.53626 0.51664 -0.00198 -0.00348 -0.00126 29.24009 0.54711 0.53749 0.52058 -0.00054 -0.00221 -0.00177 29.44894 0.54808 0.54125 0.52433 -0.00164 -0.00145 -0.00094 29.65780 0.54942 0.54284 0.52759 -0.00179 -0.00144 -0.00028 29.86666 0.55169 0.54433 0.53222 -0.00181 -0.00069 -0.00111 30.07552 0.55363 0.54772 0.53613 -0.00214 -0.00064 -0.00097 30.28437 0.55573 0.55053 0.54144 -0.00153 -0.00010 -0.00074 30.49323 0.55855 0.55285 0.54558 -0.00030 0.00056 -0.00032 30.70209 0.56196 0.55719 0.55096 0.00002 0.00052 -0.00125 30.91095 0.56526 0.56032 0.55502 0.00055 0.00030 -0.00087 31.11981 0.56915 0.56493 0.55906 0.00093 -0.00025 -0.00061 31.32866 0.57340 0.56855 0.56345 0.00087 -0.00003 -0.00097 31.53752 0.57656 0.57228 0.56822 0.00114 0.00057 -0.00064 31.74638 0.57903 0.57527 0.57299 0.00178 0.00087 -0.00073 31.95524 0.58189 0.57819 0.57765 0.00149 0.00175 -0.00070 32.16409 0.58375 0.58035 0.58241 0.00074 0.00194 -0.00004 32.37295 0.58660 0.58383 0.58710 0.00100 0.00146 -0.00028 32.58181 0.59001 0.58750 0.59197 0.00088 0.00150 0.00013 32.79067 0.59256 0.59047 0.59537 0.00038 0.00135 0.00056 32.99953 0.59599 0.59370 0.59934 0.00056 0.00135 0.00052 33.20838 0.59827 0.59688 0.60338 0.00147 0.00154 0.00046 33.41724 0.60068 0.60040 0.60812 0.00120 0.00151 0.00051 33.62610 0.60426 0.60445 0.61260 0.00050 0.00139 0.00005 33.83496 0.60809 0.60874 0.61690 0.00027 0.00156 -0.00011 34.04381 0.61257 0.61391 0.62115 0.00041 0.00156 0.00015 34.25267 0.61718 0.61915 0.62586 0.00053 0.00166 0.00018 34.46153 0.62250 0.62460 0.63058 0.00030 0.00141 -0.00012 34.67039 0.62755 0.62970 0.63546 0.00075 0.00132 -0.00003 34.87925 0.63282 0.63462 0.64032 0.00090 0.00125 -0.00021 35.08810 0.63812 0.64033 0.64558 0.00080 0.00135 -0.00015 35.29696 0.64353 0.64583 0.65070 0.00049 0.00139 -0.00018 35.50582 0.64913 0.65152 0.65559 0.00003 0.00138 -0.00028 35.71468 0.65456 0.65710 0.66029 0.00010 0.00120 -0.00048 35.92353 0.66013 0.66224 0.66525 0.00021 0.00099 -0.00031 36.13239 0.66595 0.66806 0.67037 0.00021 0.00073 -0.00023 36.34125 0.67184 0.67408 0.67542 0.00030 0.00056 -0.00021 36.55011 0.67732 0.67941 0.68062 -0.00006 0.00022 -0.00015 36.75897 0.68274 0.68447 0.68569 -0.00007 0.00034 0.00001 36.96782 0.68794 0.68907 0.69022 -0.00015 0.00041 0.00014 37.17668 0.69289 0.69381 0.69459 0.00001 0.00026 0.00005 37.38554 0.69768 0.69857 0.69911 0.00000 0.00019 0.00012 37.59440 0.70250 0.70317 0.70366 0.00024 0.00000 -0.00000 37.80325 0.70722 0.70742 0.70767 0.00015 -0.00005 -0.00002 38.01211 0.71100 0.71156 0.71141 0.00014 0.00000 0.00008 38.22097 0.71522 0.71571 0.71523 0.00018 -0.00002 0.00002 38.42983 0.71913 0.71942 0.71881 0.00002 -0.00012 -0.00014 38.63868 0.72289 0.72314 0.72208 0.00009 -0.00009 -0.00024 38.84754 0.72623 0.72670 0.72538 -0.00016 -0.00002 -0.00010 39.05640 0.72985 0.73024 0.72877 -0.00028 -0.00001 -0.00008 39.26526 0.73342 0.73401 0.73213 -0.00006 -0.00010 0.00014 39.47412 0.73697 0.73761 0.73532 0.00010 -0.00017 0.00009 39.68297 0.74077 0.74115 0.73865 0.00002 -0.00005 0.00007 39.89183 0.74441 0.74459 0.74203 0.00001 -0.00027 -0.00006 40.10069 0.74804 0.74796 0.74546 -0.00010 -0.00023 -0.00013 40.30955 0.75168 0.75159 0.74892 -0.00015 -0.00016 -0.00008 40.51840 0.75499 0.75490 0.75209 -0.00017 -0.00009 -0.00007 40.72726 0.75814 0.75779 0.75501 -0.00038 -0.00016 -0.00013 40.93612 0.76150 0.76084 0.75809 -0.00043 -0.00019 -0.00009 41.14498 0.76489 0.76440 0.76139 -0.00046 -0.00020 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48.24614 0.84752 0.84609 0.84316 -0.00031 -0.00053 -0.00022 48.45500 0.84908 0.84772 0.84486 -0.00026 -0.00052 -0.00020 48.66386 0.85068 0.84938 0.84654 -0.00027 -0.00051 -0.00020 48.87271 0.85232 0.85103 0.84815 -0.00026 -0.00050 -0.00018 49.08157 0.85388 0.85262 0.84973 -0.00027 -0.00051 -0.00019 49.29043 0.85539 0.85416 0.85129 -0.00026 -0.00053 -0.00021 49.49929 0.85685 0.85567 0.85280 -0.00024 -0.00051 -0.00023 49.70815 0.85825 0.85709 0.85425 -0.00025 -0.00053 -0.00023 49.91700 0.85961 0.85846 0.85567 -0.00027 -0.00054 -0.00026 50.12586 0.86095 0.85980 0.85699 -0.00030 -0.00052 -0.00026 50.33472 0.86225 0.86111 0.85829 -0.00027 -0.00053 -0.00026 50.54358 0.86350 0.86239 0.85957 -0.00026 -0.00052 -0.00027 50.75243 0.86479 0.86370 0.86091 -0.00023 -0.00046 -0.00027 50.96129 0.86617 0.86509 0.86230 -0.00022 -0.00047 -0.00029 51.17015 0.86750 0.86643 0.86366 -0.00022 -0.00048 -0.00029 51.37901 0.86891 0.86787 0.86509 -0.00020 -0.00047 -0.00029 51.58787 0.87034 0.86933 0.86656 -0.00019 -0.00049 -0.00029 51.79672 0.87180 0.87080 0.86805 -0.00020 -0.00049 -0.00028 52.00558 0.87325 0.87225 0.86952 -0.00021 -0.00048 -0.00028 52.21444 0.87465 0.87364 0.87093 -0.00021 -0.00047 -0.00027 52.42330 0.87600 0.87499 0.87230 -0.00021 -0.00047 -0.00027 52.63215 0.87730 0.87629 0.87362 -0.00021 -0.00047 -0.00026 52.84101 0.87857 0.87755 0.87491 -0.00021 -0.00047 -0.00026 53.04987 0.87980 0.87879 0.87616 -0.00021 -0.00047 -0.00026 53.25873 0.88100 0.87999 0.87738 -0.00021 -0.00046 -0.00025 53.46759 0.88217 0.88117 0.87858 -0.00021 -0.00046 -0.00025 53.67644 0.88332 0.88232 0.87975 -0.00021 -0.00046 -0.00025 53.88530 0.88445 0.88346 0.88090 -0.00021 -0.00046 -0.00025 54.09416 0.88556 0.88457 0.88203 -0.00021 -0.00045 -0.00024 54.30302 0.88665 0.88566 0.88314 -0.00021 -0.00045 -0.00024 54.51187 0.88771 0.88673 0.88423 -0.00021 -0.00045 -0.00024 54.72073 0.88876 0.88779 0.88530 -0.00021 -0.00045 -0.00024 54.92959 0.88979 0.88883 0.88635 -0.00021 -0.00044 -0.00024 55.13845 0.89081 0.88985 0.88739 -0.00021 -0.00044 -0.00023 55.34731 0.89181 0.89085 0.88841 -0.00020 -0.00044 -0.00023 55.55616 0.89279 0.89184 0.88941 -0.00020 -0.00044 -0.00023 55.76502 0.89375 0.89281 0.89040 -0.00020 -0.00044 -0.00023 55.97388 0.89470 0.89376 0.89137 -0.00020 -0.00043 -0.00023 56.18274 0.89564 0.89470 0.89232 -0.00020 -0.00043 -0.00023 56.39159 0.89656 0.89563 0.89327 -0.00020 -0.00043 -0.00022 56.60045 0.89747 0.89655 0.89420 -0.00020 -0.00043 -0.00022 56.80931 0.89836 0.89745 0.89511 -0.00020 -0.00042 -0.00022 57.01817 0.89924 0.89833 0.89601 -0.00020 -0.00042 -0.00022 57.22703 0.90011 0.89921 0.89690 -0.00019 -0.00042 -0.00022 57.43588 0.90097 0.90007 0.89778 -0.00019 -0.00042 -0.00022 57.64474 0.90181 0.90092 0.89864 -0.00019 -0.00041 -0.00021 57.85360 0.90264 0.90175 0.89949 -0.00019 -0.00041 -0.00021 58.06246 0.90346 0.90258 0.90033 -0.00019 -0.00041 -0.00021 58.27131 0.90427 0.90339 0.90116 -0.00019 -0.00041 -0.00021 58.48017 0.90507 0.90420 0.90197 -0.00019 -0.00041 -0.00021 58.68903 0.90586 0.90499 0.90278 -0.00019 -0.00040 -0.00021 58.89789 0.90663 0.90577 0.90357 -0.00019 -0.00040 -0.00021 59.10674 0.90740 0.90654 0.90436 -0.00018 -0.00040 -0.00021 59.31560 0.90815 0.90730 0.90513 -0.00018 -0.00040 -0.00020 59.52446 0.90890 0.90805 0.90589 -0.00018 -0.00039 -0.00020 59.73332 0.90963 0.90879 0.90665 -0.00018 -0.00039 -0.00020 59.94218 0.91036 0.90952 0.90739 -0.00018 -0.00039 -0.00020 60.15103 0.91107 0.91024 0.90813 -0.00018 -0.00039 -0.00020 60.35989 0.91178 0.91095 0.90885 -0.00018 -0.00039 -0.00020 60.56875 0.91248 0.91166 0.90957 -0.00018 -0.00038 -0.00020 60.77761 0.91317 0.91235 0.91027 -0.00018 -0.00038 -0.00020 60.98646 0.91385 0.91303 0.91097 -0.00018 -0.00038 -0.00019 61.19532 0.91452 0.91371 0.91166 -0.00017 -0.00038 -0.00019 61.40418 0.91518 0.91438 0.91234 -0.00017 -0.00037 -0.00019 61.61304 0.91583 0.91504 0.91301 -0.00017 -0.00037 -0.00019 61.82190 0.91648 0.91569 0.91367 -0.00017 -0.00037 -0.00019 62.03075 0.91712 0.91633 0.91433 -0.00017 -0.00037 -0.00019 62.23961 0.91775 0.91697 0.91498 -0.00017 -0.00037 -0.00019 62.44847 0.91837 0.91760 0.91562 -0.00017 -0.00036 -0.00019 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 29.80294 36.64339 29.70213 -9.31295 -5.59007 4.67959 0.20886 2.96932 3.62345 2.97231 -0.89678 -0.53495 0.45187 0.41772 1.28529 1.38811 1.41405 -0.13788 -0.06457 0.08303 0.62657 0.85466 0.87985 0.95756 -0.04553 -0.01435 0.03551 0.83543 0.78066 0.73817 0.77367 -0.09651 -0.04545 0.06085 1.04429 0.63882 0.60973 0.64623 -0.05811 -0.01478 0.02785 1.25315 0.49011 0.57343 0.59542 -0.03174 0.00488 0.01255 1.46200 0.46022 0.57366 0.64054 -0.02071 0.05317 -0.01996 1.67086 0.52617 0.64458 0.97260 -0.05557 0.18457 -0.11925 1.87972 0.56515 0.67778 0.78320 -0.00097 0.08562 0.04235 2.08858 0.71782 0.93649 0.91007 -0.00567 0.07161 0.07227 2.29744 1.04494 1.13832 1.20302 -0.05367 -0.03565 0.05359 2.50629 1.30851 1.07109 1.25934 -0.21429 -0.20243 0.09753 2.71515 1.46447 1.19239 1.37096 -0.25913 -0.22490 0.19346 2.92401 1.79364 1.70823 1.73121 0.18433 -0.29864 -0.03859 3.13287 1.85745 1.91574 2.24103 0.04179 -0.40680 0.10103 3.34172 1.57992 1.82642 2.38614 -0.21628 -0.16520 0.16454 3.55058 1.59175 1.82400 2.49678 -0.08433 0.01479 -0.00987 3.75944 1.77819 2.11229 2.85642 0.06062 -0.08438 -0.11919 3.96830 2.11424 2.57540 3.42654 0.20817 0.07187 -0.00402 4.17716 2.26133 2.63322 3.53753 0.02054 0.32418 0.10456 4.38601 2.79669 2.68609 3.39854 0.16228 0.13756 0.15305 4.59487 2.61214 2.87959 3.23407 0.33866 0.10250 0.13004 4.80373 2.71900 2.77328 3.33746 0.32696 0.26115 0.19367 5.01259 2.72569 2.53794 3.32742 0.20872 0.32445 0.21437 5.22144 2.10521 2.09641 2.67376 0.23663 0.25857 0.10409 5.43030 1.60720 1.61689 2.06693 0.11185 0.08955 -0.09279 5.63916 1.25851 1.17435 1.48084 -0.00349 0.05723 -0.06528 5.84802 0.94479 0.98541 1.21556 -0.00425 0.02457 0.01731 6.05687 0.77547 0.90654 1.05670 -0.00934 0.02650 0.04298 6.26573 0.69356 0.87421 1.01082 -0.00769 0.06154 0.02760 6.47459 0.69410 0.84711 1.05499 -0.00176 0.08933 0.00235 6.68345 0.71284 0.86037 1.00994 0.00638 0.06998 0.01271 6.89231 0.71299 0.85415 0.93337 -0.01124 0.04355 0.02367 7.10116 0.71042 0.84100 0.89555 -0.01060 0.05131 0.02223 7.31002 0.72635 0.84987 0.93958 -0.01531 0.05287 -0.00173 7.51888 0.73504 0.88395 0.97312 -0.01650 0.06230 -0.01168 7.72774 0.71019 0.86853 0.92274 0.00753 0.05092 -0.00282 7.93659 0.71654 0.86146 0.85990 0.01393 0.04100 -0.00373 8.14545 0.75273 0.86492 0.85403 0.01156 0.02505 -0.01020 8.35431 0.80515 0.88348 0.87084 -0.00188 0.02274 -0.00876 8.56317 0.86432 0.95350 0.91904 -0.00794 0.01593 -0.00830 8.77203 0.93172 1.00433 0.96630 0.00169 0.01108 -0.00654 8.98088 1.00491 1.06663 1.01662 0.00879 0.01595 -0.00638 9.18974 1.09506 1.13894 1.10584 0.00555 0.02257 -0.00778 9.39860 1.20338 1.21728 1.20233 0.00121 0.02584 -0.00828 9.60746 1.30163 1.30156 1.28952 -0.00743 0.01987 -0.00404 9.81631 1.41776 1.40029 1.37950 -0.01587 0.01940 -0.01681 10.02517 1.54046 1.49839 1.50199 -0.01640 0.03601 -0.03536 10.23403 1.64376 1.60591 1.63399 -0.00492 0.03579 -0.01898 10.44289 1.73840 1.73607 1.75573 0.01116 0.04509 -0.00398 10.65175 1.82879 1.86085 1.89944 0.00943 0.06542 -0.01805 10.86060 1.94039 1.97514 2.00678 0.00028 0.05739 -0.02068 11.06946 2.05828 2.06529 2.11919 -0.00915 0.03096 -0.03521 11.27832 2.17263 2.14795 2.21964 -0.01667 0.03763 -0.05327 11.48718 2.26841 2.20796 2.28454 -0.02809 0.04173 -0.04122 11.69603 2.31388 2.27570 2.34985 -0.00406 0.04141 -0.02973 11.90489 2.35476 2.33190 2.41962 0.01157 0.05516 -0.02198 12.11375 2.40743 2.41055 2.48190 0.01426 0.03546 0.00193 12.32261 2.44201 2.47471 2.50211 0.02055 0.02187 0.03137 12.53147 2.45672 2.48661 2.51544 0.01120 0.02115 0.03507 12.74032 2.45938 2.49262 2.54237 0.00469 0.01147 0.03277 12.94918 2.46227 2.48372 2.55196 -0.00005 -0.01892 0.04723 13.15804 2.48292 2.48561 2.53751 -0.01723 -0.04932 0.02323 13.36690 2.63237 2.56558 2.57061 -0.04422 -0.06309 0.03898 13.57575 2.72536 2.64395 2.59414 -0.03698 -0.05273 0.04145 13.78461 2.58091 2.51632 2.54686 -0.05163 -0.03950 0.04126 13.99347 2.51014 2.44320 2.48683 -0.03417 -0.03393 0.04426 14.20233 2.40580 2.39592 2.38588 0.00523 -0.01993 0.02431 14.41119 2.33476 2.33998 2.31681 0.00200 -0.02427 0.02262 14.62004 2.21268 2.22495 2.22167 0.00223 -0.02303 0.01277 14.82890 2.08427 2.08812 2.14499 -0.00363 -0.01662 0.00674 15.03776 1.97262 2.02107 2.08117 0.02065 -0.00718 0.00337 15.24662 1.90144 1.95461 2.03390 0.02242 -0.00252 -0.00012 15.45547 1.82228 1.87869 1.99343 0.01539 0.00339 0.00764 15.66433 1.72788 1.80611 1.92632 0.01892 -0.00332 0.02328 15.87319 1.63651 1.73494 1.85782 0.03014 -0.00547 0.02392 16.08205 1.55941 1.64087 1.77699 0.03081 0.00537 0.02273 16.29090 1.48420 1.55580 1.69859 0.02709 0.02329 0.01692 16.49976 1.42809 1.49171 1.63342 0.02664 0.03215 0.01438 16.70862 1.36470 1.44509 1.57767 0.03004 0.04011 0.00640 16.91748 1.30507 1.38622 1.51551 0.02492 0.03870 0.00044 17.12634 1.25197 1.32266 1.45251 0.01856 0.04024 -0.00152 17.33519 1.21175 1.26187 1.39197 0.01020 0.03813 -0.00129 17.54405 1.16774 1.20778 1.32792 0.01002 0.03473 0.00319 17.75291 1.12495 1.15449 1.26457 0.00558 0.03195 0.00335 17.96177 1.07461 1.10266 1.21110 0.00552 0.02661 0.00614 18.17062 1.03497 1.06024 1.15518 0.00402 0.02239 0.00540 18.37948 0.99432 1.02194 1.09679 0.00484 0.01971 0.00391 18.58834 0.95486 0.97842 1.04204 0.00361 0.01400 0.00014 18.79720 0.91155 0.93050 0.99298 0.00422 0.01304 -0.00590 19.00606 0.88050 0.89403 0.95159 0.00714 0.01139 -0.00878 19.21491 0.84460 0.85612 0.92235 0.00830 0.01302 -0.00975 19.42377 0.81659 0.81718 0.88351 0.00879 0.01323 -0.00452 19.63263 0.78891 0.78515 0.84536 0.01001 0.01605 -0.00171 19.84149 0.76111 0.75516 0.80567 0.00780 0.01604 -0.00303 20.05034 0.73281 0.72561 0.77348 0.00550 0.01210 -0.00450 20.25920 0.70416 0.70429 0.74368 0.00147 0.01487 -0.00578 20.46806 0.68221 0.68209 0.71261 -0.00159 0.01296 -0.00640 20.67692 0.66270 0.66430 0.68537 -0.00115 0.01079 -0.00355 20.88578 0.63922 0.64230 0.65814 0.00171 0.00884 -0.00096 21.09463 0.61903 0.62390 0.63764 0.00272 0.00712 0.00091 21.30349 0.60018 0.60539 0.61874 0.00079 0.00665 0.00151 21.51235 0.58319 0.58998 0.59761 0.00090 0.00479 0.00096 21.72121 0.56629 0.57831 0.57661 -0.00208 0.00553 0.00016 21.93006 0.55061 0.56525 0.55739 -0.00283 0.00898 0.00003 22.13892 0.53769 0.54855 0.53937 -0.00397 0.00963 0.00110 22.34778 0.52532 0.53153 0.52166 -0.00428 0.00718 0.00115 22.55664 0.51228 0.51767 0.50725 -0.00236 0.00417 -0.00105 22.76550 0.49897 0.50597 0.49179 -0.00053 0.00189 -0.00274 22.97435 0.48990 0.49504 0.47706 0.00078 -0.00010 -0.00340 23.18321 0.48048 0.48360 0.46463 0.00119 -0.00231 -0.00382 23.39207 0.46393 0.47091 0.45301 0.00151 -0.00340 -0.00545 23.60093 0.45321 0.45844 0.44085 0.00084 -0.00229 -0.00564 23.80978 0.44281 0.44835 0.42639 -0.00065 -0.00232 -0.00404 24.01864 0.43538 0.43535 0.41793 0.00004 -0.00315 -0.00354 24.22750 0.42615 0.42395 0.40969 -0.00020 -0.00392 -0.00222 24.43636 0.41801 0.41216 0.39992 -0.00152 -0.00307 -0.00238 24.64522 0.40822 0.40365 0.39092 -0.00286 -0.00361 -0.00219 24.85407 0.40016 0.39462 0.38098 -0.00245 -0.00464 -0.00143 25.06293 0.39174 0.38472 0.37196 -0.00220 -0.00568 -0.00228 25.27179 0.38554 0.37766 0.36243 -0.00196 -0.00759 -0.00227 25.48065 0.37829 0.36837 0.35171 -0.00024 -0.00775 -0.00216 25.68950 0.36843 0.36019 0.34368 -0.00139 -0.00916 -0.00040 25.89836 0.35946 0.35079 0.33437 -0.00284 -0.01004 0.00084 26.10722 0.35034 0.34261 0.32419 -0.00379 -0.00986 0.00085 26.31608 0.34497 0.33531 0.31502 -0.00426 -0.01003 0.00046 26.52493 0.33775 0.32813 0.30548 -0.00416 -0.01015 -0.00052 26.73379 0.33055 0.32126 0.29752 -0.00291 -0.00889 -0.00100 26.94265 0.32424 0.31448 0.28944 -0.00285 -0.00837 -0.00098 27.15151 0.31554 0.30592 0.28135 -0.00272 -0.00781 -0.00156 27.36037 0.30939 0.29844 0.27445 -0.00287 -0.00821 -0.00250 27.56922 0.30199 0.29112 0.26694 -0.00360 -0.00857 -0.00196 27.77808 0.29441 0.28536 0.25930 -0.00359 -0.00783 -0.00201 27.98694 0.28817 0.28002 0.25169 -0.00387 -0.00818 -0.00267 28.19580 0.28288 0.27431 0.24556 -0.00279 -0.00837 -0.00251 28.40465 0.27609 0.27003 0.23840 -0.00215 -0.00808 -0.00206 28.61351 0.27128 0.26417 0.23268 -0.00197 -0.00793 -0.00201 28.82237 0.26509 0.25882 0.22706 -0.00295 -0.00856 -0.00135 29.03123 0.26152 0.25417 0.22256 -0.00362 -0.00933 -0.00165 29.24009 0.25700 0.24699 0.21702 -0.00307 -0.00867 -0.00181 29.44894 0.25030 0.24070 0.21169 -0.00217 -0.00826 -0.00240 29.65780 0.24395 0.23571 0.20548 -0.00265 -0.00761 -0.00169 29.86666 0.23633 0.22820 0.19890 -0.00279 -0.00762 -0.00123 30.07552 0.22980 0.22063 0.19225 -0.00317 -0.00694 -0.00163 30.28437 0.22266 0.21478 0.18619 -0.00444 -0.00689 -0.00180 30.49323 0.21497 0.20690 0.18035 -0.00398 -0.00627 -0.00096 30.70209 0.20808 0.20015 0.17464 -0.00387 -0.00537 -0.00126 30.91095 0.20146 0.19357 0.16971 -0.00377 -0.00497 -0.00164 31.11981 0.19447 0.18705 0.16381 -0.00294 -0.00490 -0.00124 31.32866 0.18904 0.18184 0.15812 -0.00293 -0.00544 -0.00133 31.53752 0.18396 0.17616 0.15236 -0.00264 -0.00542 -0.00162 31.74638 0.17890 0.17100 0.14707 -0.00213 -0.00523 -0.00154 31.95524 0.17325 0.16558 0.14210 -0.00122 -0.00484 -0.00193 32.16409 0.16738 0.15962 0.13714 -0.00110 -0.00384 -0.00159 32.37295 0.16075 0.15298 0.13233 -0.00134 -0.00349 -0.00155 32.58181 0.15472 0.14721 0.12798 -0.00071 -0.00320 -0.00168 32.79067 0.14881 0.14141 0.12400 -0.00108 -0.00292 -0.00152 32.99953 0.14301 0.13536 0.11889 -0.00137 -0.00308 -0.00091 33.20838 0.13732 0.12906 0.11390 -0.00134 -0.00276 -0.00085 33.41724 0.13034 0.12244 0.10880 -0.00013 -0.00227 -0.00049 33.62610 0.12328 0.11614 0.10455 -0.00013 -0.00240 -0.00023 33.83496 0.11645 0.10922 0.10015 -0.00045 -0.00194 -0.00052 34.04381 0.10986 0.10305 0.09540 -0.00071 -0.00197 -0.00066 34.25267 0.10320 0.09729 0.09080 -0.00047 -0.00165 -0.00023 34.46153 0.09744 0.09212 0.08649 -0.00054 -0.00129 -0.00031 34.67039 0.09164 0.08731 0.08215 -0.00067 -0.00121 -0.00032 34.87925 0.08641 0.08223 0.07809 -0.00036 -0.00125 -0.00032 35.08810 0.08153 0.07740 0.07414 -0.00002 -0.00109 -0.00033 35.29696 0.07653 0.07308 0.07078 0.00031 -0.00081 -0.00023 35.50582 0.07200 0.06890 0.06752 0.00015 -0.00053 -0.00023 35.71468 0.06787 0.06559 0.06422 -0.00011 -0.00029 -0.00035 35.92353 0.06379 0.06168 0.06094 -0.00006 -0.00006 -0.00059 36.13239 0.05988 0.05811 0.05791 -0.00008 -0.00005 -0.00045 36.34125 0.05682 0.05535 0.05524 0.00018 0.00014 -0.00051 36.55011 0.05402 0.05321 0.05262 0.00010 -0.00011 -0.00058 36.75897 0.05143 0.05109 0.05066 0.00009 -0.00016 -0.00062 36.96782 0.04927 0.04901 0.04891 -0.00013 -0.00014 -0.00038 37.17668 0.04704 0.04674 0.04696 -0.00016 0.00002 -0.00036 37.38554 0.04500 0.04477 0.04513 -0.00018 0.00006 -0.00026 37.59440 0.04316 0.04307 0.04363 -0.00014 0.00009 -0.00012 37.80325 0.04166 0.04151 0.04239 -0.00000 -0.00001 -0.00023 38.01211 0.04028 0.03983 0.04102 0.00005 -0.00012 -0.00020 38.22097 0.03851 0.03838 0.03961 0.00020 0.00003 -0.00001 38.42983 0.03702 0.03688 0.03834 0.00016 -0.00009 -0.00003 38.63868 0.03572 0.03549 0.03700 0.00022 -0.00006 -0.00014 38.84754 0.03399 0.03390 0.03540 0.00030 -0.00015 -0.00023 39.05640 0.03233 0.03218 0.03391 0.00009 0.00002 -0.00030 39.26526 0.03057 0.03063 0.03237 -0.00002 0.00006 -0.00015 39.47412 0.02881 0.02923 0.03094 0.00008 -0.00000 -0.00004 39.68297 0.02729 0.02794 0.02929 0.00022 0.00007 0.00006 39.89183 0.02571 0.02652 0.02787 0.00027 0.00013 0.00011 40.10069 0.02438 0.02515 0.02643 0.00036 -0.00001 0.00006 40.30955 0.02321 0.02398 0.02529 0.00035 -0.00000 0.00001 40.51840 0.02224 0.02312 0.02427 0.00043 0.00004 0.00007 40.72726 0.02091 0.02196 0.02322 0.00040 0.00015 0.00008 40.93612 0.01965 0.02050 0.02185 0.00029 0.00012 0.00010 41.14498 0.01851 0.01927 0.02076 0.00026 0.00022 0.00013 41.35384 0.01751 0.01838 0.01990 0.00015 0.00025 0.00013 41.56269 0.01678 0.01771 0.01922 0.00005 0.00033 0.00010 41.77155 0.01611 0.01693 0.01830 0.00008 0.00031 0.00006 41.98041 0.01539 0.01627 0.01738 0.00004 0.00036 -0.00002 42.18927 0.01467 0.01552 0.01638 -0.00000 0.00033 0.00010 42.39812 0.01359 0.01461 0.01537 0.00003 0.00028 0.00014 42.60698 0.01252 0.01375 0.01435 0.00001 0.00021 0.00009 42.81584 0.01145 0.01280 0.01312 -0.00000 0.00026 0.00006 43.02470 0.01055 0.01179 0.01182 -0.00003 0.00019 0.00013 43.23356 0.00969 0.01087 0.01078 -0.00002 0.00015 0.00023 43.44241 0.00904 0.01017 0.01000 -0.00001 0.00012 0.00018 43.65127 0.00851 0.00947 0.00943 -0.00000 0.00004 0.00015 43.86013 0.00804 0.00887 0.00887 0.00004 0.00000 0.00013 44.06899 0.00763 0.00840 0.00842 0.00007 0.00003 0.00006 44.27784 0.00719 0.00792 0.00783 0.00007 0.00003 0.00004 44.48670 0.00686 0.00749 0.00738 0.00003 0.00001 0.00000 44.69556 0.00652 0.00708 0.00706 -0.00002 0.00003 0.00005 44.90442 0.00623 0.00678 0.00674 -0.00007 0.00004 0.00009 45.11328 0.00594 0.00652 0.00649 -0.00011 0.00004 0.00010 45.32213 0.00567 0.00610 0.00610 -0.00009 0.00002 0.00008 45.53099 0.00536 0.00572 0.00575 -0.00009 -0.00002 0.00007 45.73985 0.00502 0.00532 0.00533 -0.00002 0.00001 0.00006 45.94871 0.00472 0.00500 0.00500 0.00001 0.00001 0.00004 46.15756 0.00448 0.00461 0.00461 0.00001 0.00002 0.00002 46.36642 0.00424 0.00431 0.00426 0.00005 0.00003 -0.00002 46.57528 0.00404 0.00404 0.00402 0.00005 0.00002 -0.00009 46.78414 0.00390 0.00392 0.00385 0.00005 0.00003 -0.00006 46.99300 0.00384 0.00385 0.00374 0.00004 0.00005 -0.00006 47.20185 0.00375 0.00375 0.00368 0.00005 0.00005 -0.00009 47.41071 0.00370 0.00365 0.00359 0.00004 0.00002 -0.00005 47.61957 0.00368 0.00357 0.00353 0.00001 0.00000 -0.00002 47.82843 0.00361 0.00346 0.00340 0.00001 -0.00002 -0.00003 48.03728 0.00351 0.00329 0.00327 -0.00000 -0.00002 -0.00002 48.24614 0.00338 0.00318 0.00317 -0.00002 -0.00003 -0.00004 48.45500 0.00324 0.00301 0.00299 -0.00004 -0.00001 -0.00002 48.66386 0.00304 0.00285 0.00290 -0.00001 -0.00001 -0.00000 48.87271 0.00292 0.00273 0.00280 -0.00001 0.00000 0.00002 49.08157 0.00281 0.00263 0.00271 -0.00002 0.00001 0.00006 49.29043 0.00275 0.00257 0.00262 -0.00003 0.00002 0.00007 49.49929 0.00266 0.00249 0.00254 -0.00002 0.00000 0.00006 49.70815 0.00257 0.00244 0.00248 0.00000 0.00003 0.00008 49.91700 0.00247 0.00233 0.00238 0.00001 -0.00001 0.00007 50.12586 0.00232 0.00221 0.00230 -0.00002 -0.00002 0.00005 50.33472 0.00215 0.00204 0.00211 -0.00005 -0.00002 0.00006 50.54358 0.00195 0.00182 0.00189 -0.00005 -0.00005 0.00006 50.75243 0.00162 0.00153 0.00158 -0.00006 -0.00004 0.00006 50.96129 0.00136 0.00126 0.00133 -0.00004 -0.00001 0.00006 51.17015 0.00108 0.00098 0.00104 -0.00004 -0.00001 0.00004 51.37901 0.00079 0.00069 0.00076 -0.00004 0.00001 0.00003 51.58787 0.00055 0.00047 0.00051 -0.00002 0.00001 0.00002 51.79672 0.00035 0.00031 0.00033 -0.00000 0.00000 0.00002 52.00558 0.00024 0.00022 0.00024 0.00000 -0.00001 0.00001 52.21444 0.00019 0.00018 0.00019 0.00000 -0.00000 0.00000 52.42330 0.00016 0.00016 0.00016 0.00000 -0.00000 0.00000 52.63215 0.00015 0.00014 0.00014 0.00000 -0.00000 0.00000 52.84101 0.00014 0.00013 0.00013 0.00000 -0.00000 0.00000 53.04987 0.00013 0.00013 0.00013 0.00000 -0.00000 0.00000 53.25873 0.00012 0.00012 0.00012 0.00000 -0.00000 0.00000 53.46759 0.00012 0.00011 0.00011 0.00000 -0.00000 0.00000 53.67644 0.00011 0.00011 0.00011 0.00000 -0.00000 0.00000 53.88530 0.00011 0.00010 0.00010 0.00000 -0.00000 0.00000 54.09416 0.00010 0.00010 0.00010 0.00000 -0.00000 0.00000 54.30302 0.00010 0.00010 0.00010 0.00000 -0.00000 0.00000 54.51187 0.00009 0.00009 0.00009 0.00000 -0.00000 0.00000 54.72073 0.00009 0.00009 0.00009 0.00000 -0.00000 0.00000 54.92959 0.00009 0.00009 0.00009 0.00000 -0.00000 0.00000 55.13845 0.00009 0.00008 0.00008 0.00000 -0.00000 0.00000 55.34731 0.00008 0.00008 0.00008 0.00000 -0.00000 0.00000 55.55616 0.00008 0.00008 0.00008 0.00000 -0.00000 0.00000 55.76502 0.00008 0.00008 0.00008 0.00000 -0.00000 0.00000 55.97388 0.00008 0.00007 0.00007 0.00000 -0.00000 0.00000 56.18274 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000 56.39159 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000 56.60045 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000 56.80931 0.00007 0.00007 0.00007 0.00000 -0.00000 0.00000 57.01817 0.00007 0.00006 0.00006 0.00000 -0.00000 0.00000 57.22703 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000 57.43588 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000 57.64474 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000 57.85360 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000 58.06246 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000 58.27131 0.00006 0.00006 0.00005 0.00000 -0.00000 0.00000 58.48017 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000 58.68903 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000 58.89789 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000 59.10674 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000 59.31560 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000 59.52446 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000 59.73332 0.00005 0.00005 0.00005 0.00000 -0.00000 0.00000 59.94218 0.00005 0.00005 0.00004 0.00000 -0.00000 0.00000 60.15103 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 60.35989 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 60.56875 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 60.77761 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 60.98646 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 61.19532 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 61.40418 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 61.61304 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 61.82190 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 62.03075 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00000 62.23961 0.00004 0.00004 0.00003 0.00000 -0.00000 0.00000 62.44847 0.00004 0.00003 0.00003 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 3.37572 3.42437 3.80278 0.03810 0.05548 0.02663 0.20886 2.89014 2.48653 3.61176 0.71854 0.48740 -0.28486 0.41772 3.25089 3.16461 3.77196 0.24231 0.18423 -0.06623 0.62657 3.39110 3.38974 3.85043 0.09801 0.09379 0.00024 0.83543 3.47649 3.52059 3.91919 0.03780 0.06031 0.02295 1.04429 3.35583 3.55688 3.97220 0.08492 0.09612 -0.00283 1.25315 3.46967 3.64863 4.09220 0.06891 0.10100 0.00233 1.46200 3.60567 3.74150 4.26724 0.03299 0.11801 -0.00073 1.67086 3.73744 3.81773 4.29136 0.04409 0.01598 0.07022 1.87972 3.84948 3.94504 4.19715 0.04763 -0.07413 0.16691 2.08858 3.99755 4.05384 4.41663 -0.01427 -0.11252 0.09905 2.29744 4.10018 3.91308 4.45909 -0.04223 -0.23482 0.04546 2.50629 4.02992 3.85891 4.39018 -0.03262 -0.15974 0.15334 2.71515 3.82810 4.03782 4.50570 0.28254 -0.04363 -0.08863 2.92401 3.91961 4.20925 4.77886 0.31914 -0.05097 0.00722 3.13287 3.21065 3.69675 4.41874 -0.15266 0.22168 0.08996 3.34172 3.19893 3.47005 4.12985 0.11994 0.36737 -0.05304 3.55058 3.38641 3.63860 4.24982 0.27183 0.29914 -0.15657 3.75944 3.46947 3.63367 3.99986 0.29774 0.26732 0.05893 3.96830 3.32011 3.41234 3.74456 0.13624 0.47223 0.17421 4.17716 3.23055 2.91902 2.92436 0.14468 0.18105 0.15059 4.38601 2.90604 2.80706 2.60153 0.25748 0.07704 0.02387 4.59487 2.39849 2.38602 2.25362 0.15460 0.15879 0.08572 4.80373 2.14726 1.82213 1.94565 -0.01658 0.21130 -0.02299 5.01259 1.50622 1.40570 1.30576 -0.10562 0.01154 -0.09686 5.22144 0.97556 1.12224 0.77171 -0.12922 -0.09783 -0.23981 5.43030 1.04202 1.01251 0.62835 -0.25678 -0.12886 -0.15270 5.63916 1.05914 1.17561 0.78458 -0.14250 -0.07863 -0.00570 5.84802 1.24165 1.41169 1.07844 -0.10095 -0.04930 0.01812 6.05687 1.44357 1.60506 1.29691 -0.07677 0.00943 -0.02698 6.26573 1.64079 1.72004 1.52122 -0.05194 0.01831 -0.04569 6.47459 1.79959 1.83283 1.62962 -0.04278 -0.00175 -0.03935 6.68345 1.89673 1.91955 1.63823 -0.04444 -0.03172 -0.01912 6.89231 1.95447 1.96191 1.71250 -0.04501 -0.02942 -0.02739 7.10116 2.02842 2.01723 1.83910 -0.03334 -0.00906 -0.04772 7.31002 2.08709 2.08821 1.92587 -0.02551 -0.01321 -0.04512 7.51888 2.12798 2.12274 1.93268 -0.00784 -0.01930 -0.03695 7.72774 2.18260 2.14211 1.93614 0.00012 -0.03298 -0.02144 7.93659 2.27070 2.19860 2.00813 -0.01382 -0.03867 -0.02974 8.14545 2.36055 2.25916 2.10866 -0.02411 -0.03495 -0.02382 8.35431 2.42794 2.34234 2.21373 -0.02735 -0.02571 -0.01882 8.56317 2.49059 2.41337 2.29559 -0.01375 -0.02568 -0.01719 8.77203 2.54389 2.44794 2.35388 -0.00683 -0.01231 -0.01361 8.98088 2.59987 2.49765 2.43872 -0.01198 -0.00472 -0.01715 9.18974 2.64841 2.53569 2.50713 -0.01811 -0.00212 -0.01548 9.39860 2.67393 2.56899 2.54351 -0.02305 -0.00698 -0.01765 9.60746 2.68848 2.59706 2.57360 -0.02456 -0.00644 -0.01682 9.81631 2.69970 2.61067 2.60713 -0.01641 0.00481 -0.03201 10.02517 2.67757 2.61493 2.64047 -0.00114 0.01180 -0.00774 10.23403 2.64187 2.62322 2.62988 0.00895 -0.00186 0.00776 10.44289 2.59689 2.60224 2.61520 -0.00176 0.01098 -0.00542 10.65175 2.56279 2.54618 2.56237 -0.01117 -0.00820 -0.01053 10.86060 2.52212 2.48018 2.49382 -0.02077 -0.03720 -0.00834 11.06946 2.46286 2.39055 2.41732 -0.01666 -0.02783 -0.01224 11.27832 2.36261 2.29694 2.31538 -0.01244 -0.02213 0.00696 11.48718 2.24434 2.21174 2.21373 0.00709 -0.02636 0.03623 11.69603 2.12011 2.12198 2.10812 0.02224 -0.02982 0.04120 11.90489 2.01390 2.03274 2.01488 0.00973 -0.04176 0.05331 12.11375 1.91419 1.94448 1.89139 0.00001 -0.06436 0.06670 12.32261 1.79025 1.80271 1.75356 -0.00416 -0.05706 0.05675 12.53147 1.67838 1.66820 1.65618 -0.01874 -0.05978 0.03174 12.74032 1.57589 1.55150 1.54035 -0.02440 -0.07686 0.03068 12.94918 1.48963 1.44553 1.42528 -0.02753 -0.08062 0.01570 13.15804 1.45299 1.38220 1.31699 -0.03395 -0.07129 0.00726 13.36690 1.37758 1.29898 1.23184 -0.02809 -0.03582 0.02542 13.57575 1.05861 1.07129 1.06878 0.00611 -0.00973 0.00249 13.78461 0.84601 0.87059 0.91221 0.01005 0.00422 -0.00266 13.99347 0.73088 0.79083 0.77911 0.04802 0.00995 -0.01698 14.20233 0.60301 0.68152 0.66450 0.04535 0.00759 -0.02332 14.41119 0.50018 0.56860 0.59093 0.02394 0.00141 -0.02305 14.62004 0.37640 0.42431 0.51162 0.01820 0.01567 -0.01876 14.82890 0.31735 0.39256 0.47212 0.03249 0.02339 -0.01736 15.03776 0.29568 0.36632 0.43248 0.03385 0.02154 -0.01490 15.24662 0.26069 0.30861 0.38832 0.01546 0.02401 -0.00409 15.45547 0.21826 0.27134 0.33027 0.01483 0.01608 0.00472 15.66433 0.17773 0.22747 0.27236 0.01953 0.01574 0.00279 15.87319 0.16400 0.18365 0.20908 0.01657 0.02526 -0.00744 16.08205 0.15895 0.15169 0.17650 0.00307 0.03704 -0.01775 16.29090 0.15582 0.14452 0.14397 0.00105 0.03630 -0.01970 16.49976 0.15571 0.14876 0.13353 -0.00071 0.02684 -0.02189 16.70862 0.15011 0.14116 0.11052 -0.00624 0.01772 -0.02506 16.91748 0.15370 0.12125 0.08481 -0.01432 0.00736 -0.01884 17.12634 0.16038 0.11287 0.06990 -0.01922 0.00179 -0.01639 17.33519 0.16571 0.11039 0.05172 -0.01649 -0.00559 -0.01155 17.54405 0.16447 0.11350 0.04112 -0.01514 -0.01048 -0.00933 17.75291 0.16164 0.11265 0.03561 -0.01314 -0.01556 -0.01005 17.96177 0.16416 0.12028 0.03867 -0.01124 -0.01891 -0.01155 18.17062 0.17267 0.13220 0.03234 -0.01042 -0.01892 -0.01395 18.37948 0.17536 0.13568 0.03361 -0.00768 -0.02044 -0.01697 18.58834 0.17948 0.13552 0.04664 -0.00785 -0.01799 -0.01843 18.79720 0.19128 0.14437 0.05981 -0.00477 -0.01709 -0.01732 19.00606 0.20166 0.15766 0.07713 -0.00536 -0.01380 -0.01440 19.21491 0.21145 0.16637 0.08973 -0.00614 -0.01241 -0.00691 19.42377 0.22554 0.18105 0.09134 -0.00710 -0.01229 -0.00360 19.63263 0.23278 0.19576 0.10103 -0.01009 -0.01237 -0.00694 19.84149 0.24248 0.21035 0.11396 -0.01215 -0.01614 -0.00857 20.05034 0.25172 0.22812 0.12982 -0.01397 -0.01544 -0.00693 20.25920 0.26322 0.24520 0.14284 -0.01458 -0.01629 -0.00591 20.46806 0.28074 0.25844 0.15668 -0.01146 -0.01923 -0.00324 20.67692 0.28797 0.27073 0.17043 -0.00740 -0.01918 -0.00029 20.88578 0.29878 0.28214 0.18807 -0.00711 -0.01976 -0.00108 21.09463 0.30994 0.29375 0.20399 -0.00905 -0.01890 -0.00216 21.30349 0.32279 0.30730 0.21599 -0.00960 -0.01825 -0.00331 21.51235 0.33393 0.31917 0.22634 -0.01010 -0.01755 -0.00442 21.72121 0.34440 0.33007 0.23956 -0.01013 -0.01429 -0.00501 21.93006 0.35606 0.33649 0.25141 -0.00884 -0.01519 -0.00524 22.13892 0.36712 0.34134 0.26489 -0.00739 -0.01868 -0.00442 22.34778 0.37515 0.35102 0.27666 -0.00476 -0.02169 -0.00721 22.55664 0.38424 0.36271 0.29033 -0.00270 -0.02217 -0.00821 22.76550 0.39349 0.37051 0.29969 -0.00286 -0.02176 -0.00726 22.97435 0.40323 0.37864 0.31262 -0.00360 -0.02169 -0.00623 23.18321 0.40607 0.38463 0.32318 -0.00490 -0.01989 -0.00623 23.39207 0.41240 0.38999 0.33447 -0.00505 -0.01799 -0.00506 23.60093 0.42279 0.39876 0.34110 -0.00636 -0.01615 -0.00284 23.80978 0.43152 0.40348 0.35367 -0.00648 -0.01650 -0.00165 24.01864 0.43902 0.41012 0.36445 -0.00577 -0.01689 -0.00133 24.22750 0.44477 0.41757 0.37272 -0.00667 -0.01540 -0.00137 24.43636 0.45003 0.42487 0.37931 -0.00723 -0.01551 -0.00163 24.64522 0.45617 0.43317 0.38661 -0.00587 -0.01588 -0.00135 24.85407 0.46187 0.43856 0.39326 -0.00482 -0.01609 -0.00177 25.06293 0.46751 0.44578 0.39954 -0.00491 -0.01630 -0.00200 25.27179 0.47329 0.45140 0.40501 -0.00371 -0.01539 -0.00146 25.48065 0.47559 0.45592 0.41273 -0.00467 -0.01396 -0.00009 25.68950 0.47941 0.46258 0.41833 -0.00615 -0.01400 0.00029 25.89836 0.48370 0.46704 0.42363 -0.00616 -0.01201 -0.00073 26.10722 0.49014 0.47351 0.42966 -0.00536 -0.01034 -0.00206 26.31608 0.49548 0.47889 0.43615 -0.00451 -0.00955 -0.00314 26.52493 0.49878 0.48418 0.44240 -0.00285 -0.00838 -0.00319 26.73379 0.50294 0.48935 0.44982 -0.00268 -0.00662 -0.00336 26.94265 0.50645 0.49251 0.45578 -0.00325 -0.00692 -0.00311 27.15151 0.50977 0.49724 0.46234 -0.00299 -0.00664 -0.00353 27.36037 0.51450 0.50215 0.46858 -0.00347 -0.00693 -0.00282 27.56922 0.51717 0.50803 0.47399 -0.00296 -0.00617 -0.00229 27.77808 0.52172 0.51364 0.47961 -0.00254 -0.00579 -0.00239 27.98694 0.52713 0.51777 0.48629 -0.00186 -0.00552 -0.00229 28.19580 0.53045 0.52276 0.49223 -0.00089 -0.00526 -0.00140 28.40465 0.53391 0.52570 0.49764 -0.00178 -0.00453 -0.00120 28.61351 0.53807 0.52949 0.50467 -0.00240 -0.00456 -0.00097 28.82237 0.54124 0.53171 0.50984 -0.00273 -0.00448 -0.00123 29.03123 0.54493 0.53453 0.51512 -0.00197 -0.00343 -0.00124 29.24009 0.54537 0.53582 0.51911 -0.00053 -0.00216 -0.00175 29.44894 0.54639 0.53964 0.52291 -0.00164 -0.00140 -0.00092 29.65780 0.54779 0.54128 0.52622 -0.00179 -0.00140 -0.00026 29.86666 0.55012 0.54283 0.53091 -0.00180 -0.00065 -0.00109 30.07552 0.55212 0.54628 0.53487 -0.00213 -0.00060 -0.00096 30.28437 0.55427 0.54913 0.54023 -0.00151 -0.00006 -0.00073 30.49323 0.55716 0.55152 0.54441 -0.00028 0.00059 -0.00031 30.70209 0.56062 0.55591 0.54984 0.00004 0.00055 -0.00123 30.91095 0.56397 0.55910 0.55394 0.00057 0.00032 -0.00086 31.11981 0.56792 0.56376 0.55802 0.00094 -0.00022 -0.00060 31.32866 0.57221 0.56742 0.56246 0.00088 -0.00000 -0.00095 31.53752 0.57542 0.57119 0.56727 0.00114 0.00060 -0.00063 31.74638 0.57792 0.57422 0.57208 0.00178 0.00090 -0.00071 31.95524 0.58083 0.57718 0.57678 0.00149 0.00178 -0.00068 32.16409 0.58272 0.57938 0.58157 0.00074 0.00196 -0.00003 32.37295 0.58562 0.58290 0.58629 0.00099 0.00148 -0.00027 32.58181 0.58907 0.58662 0.59120 0.00088 0.00152 0.00014 32.79067 0.59167 0.58963 0.59463 0.00038 0.00136 0.00057 32.99953 0.59514 0.59290 0.59863 0.00056 0.00137 0.00053 33.20838 0.59746 0.59613 0.60271 0.00147 0.00155 0.00047 33.41724 0.59991 0.59970 0.60748 0.00119 0.00151 0.00052 33.62610 0.60354 0.60378 0.61200 0.00049 0.00140 0.00005 33.83496 0.60742 0.60812 0.61632 0.00027 0.00156 -0.00010 34.04381 0.61194 0.61333 0.62061 0.00040 0.00156 0.00016 34.25267 0.61660 0.61861 0.62535 0.00053 0.00167 0.00019 34.46153 0.62195 0.62409 0.63010 0.00029 0.00141 -0.00011 34.67039 0.62704 0.62922 0.63500 0.00075 0.00132 -0.00002 34.87925 0.63234 0.63417 0.63989 0.00089 0.00125 -0.00020 35.08810 0.63767 0.63991 0.64517 0.00079 0.00135 -0.00014 35.29696 0.64311 0.64544 0.65032 0.00047 0.00139 -0.00017 35.50582 0.64874 0.65115 0.65523 0.00002 0.00138 -0.00027 35.71468 0.65419 0.65676 0.65994 0.00010 0.00120 -0.00047 35.92353 0.65979 0.66192 0.66493 0.00020 0.00099 -0.00031 36.13239 0.66563 0.66776 0.67007 0.00021 0.00072 -0.00022 36.34125 0.67154 0.67380 0.67513 0.00029 0.00056 -0.00020 36.55011 0.67704 0.67915 0.68034 -0.00007 0.00021 -0.00014 36.75897 0.68248 0.68422 0.68542 -0.00008 0.00033 0.00002 36.96782 0.68769 0.68883 0.68997 -0.00016 0.00041 0.00015 37.17668 0.69266 0.69358 0.69435 0.00000 0.00026 0.00006 37.38554 0.69746 0.69835 0.69888 -0.00000 0.00019 0.00013 37.59440 0.70229 0.70296 0.70344 0.00024 -0.00000 0.00000 37.80325 0.70701 0.70722 0.70746 0.00014 -0.00005 -0.00002 38.01211 0.71080 0.71137 0.71121 0.00013 -0.00000 0.00008 38.22097 0.71504 0.71553 0.71503 0.00017 -0.00003 0.00002 38.42983 0.71896 0.71925 0.71863 0.00001 -0.00013 -0.00013 38.63868 0.72272 0.72298 0.72190 0.00008 -0.00010 -0.00024 38.84754 0.72607 0.72655 0.72521 -0.00017 -0.00003 -0.00010 39.05640 0.72970 0.73009 0.72861 -0.00028 -0.00001 -0.00007 39.26526 0.73328 0.73387 0.73198 -0.00007 -0.00010 0.00015 39.47412 0.73684 0.73748 0.73518 0.00009 -0.00017 0.00009 39.68297 0.74065 0.74102 0.73852 0.00002 -0.00006 0.00007 39.89183 0.74430 0.74447 0.74190 0.00000 -0.00028 -0.00006 40.10069 0.74793 0.74786 0.74534 -0.00011 -0.00023 -0.00012 40.30955 0.75158 0.75149 0.74880 -0.00015 -0.00017 -0.00008 40.51840 0.75490 0.75481 0.75199 -0.00018 -0.00009 -0.00007 40.72726 0.75805 0.75770 0.75491 -0.00039 -0.00017 -0.00012 40.93612 0.76142 0.76076 0.75800 -0.00044 -0.00019 -0.00009 41.14498 0.76481 0.76433 0.76131 -0.00047 -0.00021 -0.00017 41.35384 0.76817 0.76770 0.76439 -0.00052 -0.00020 -0.00016 41.56269 0.77148 0.77084 0.76729 -0.00046 -0.00028 -0.00026 41.77155 0.77450 0.77376 0.76996 -0.00041 -0.00037 -0.00027 41.98041 0.77733 0.77666 0.77260 -0.00042 -0.00042 -0.00018 42.18927 0.78001 0.77931 0.77528 -0.00043 -0.00050 -0.00011 42.39812 0.78257 0.78193 0.77790 -0.00035 -0.00056 -0.00023 42.60698 0.78535 0.78465 0.78044 -0.00038 -0.00058 -0.00022 42.81584 0.78827 0.78720 0.78300 -0.00038 -0.00060 -0.00019 43.02470 0.79121 0.78994 0.78587 -0.00034 -0.00066 -0.00017 43.23356 0.79416 0.79281 0.78892 -0.00030 -0.00064 -0.00020 43.44241 0.79715 0.79564 0.79198 -0.00030 -0.00068 -0.00032 43.65127 0.80002 0.79835 0.79482 -0.00029 -0.00071 -0.00033 43.86013 0.80276 0.80116 0.79764 -0.00026 -0.00061 -0.00036 44.06899 0.80543 0.80378 0.80025 -0.00031 -0.00059 -0.00036 44.27784 0.80805 0.80634 0.80285 -0.00035 -0.00060 -0.00036 44.48670 0.81061 0.80888 0.80553 -0.00041 -0.00057 -0.00032 44.69556 0.81305 0.81134 0.80803 -0.00039 -0.00055 -0.00025 44.90442 0.81547 0.81378 0.81047 -0.00039 -0.00056 -0.00027 45.11328 0.81778 0.81602 0.81273 -0.00030 -0.00059 -0.00033 45.32213 0.82001 0.81821 0.81496 -0.00029 -0.00061 -0.00035 45.53099 0.82220 0.82042 0.81716 -0.00022 -0.00057 -0.00033 45.73985 0.82441 0.82261 0.81937 -0.00020 -0.00054 -0.00036 45.94871 0.82661 0.82479 0.82156 -0.00022 -0.00055 -0.00037 46.15756 0.82875 0.82693 0.82369 -0.00023 -0.00053 -0.00038 46.36642 0.83087 0.82913 0.82593 -0.00023 -0.00055 -0.00040 46.57528 0.83297 0.83128 0.82809 -0.00025 -0.00054 -0.00036 46.78414 0.83503 0.83343 0.83025 -0.00028 -0.00054 -0.00029 46.99300 0.83703 0.83542 0.83232 -0.00027 -0.00053 -0.00032 47.20185 0.83892 0.83731 0.83428 -0.00030 -0.00058 -0.00026 47.41071 0.84083 0.83919 0.83619 -0.00031 -0.00058 -0.00023 47.61957 0.84255 0.84098 0.83797 -0.00032 -0.00059 -0.00024 47.82843 0.84425 0.84269 0.83972 -0.00032 -0.00058 -0.00024 48.03728 0.84588 0.84440 0.84147 -0.00030 -0.00054 -0.00025 48.24614 0.84752 0.84609 0.84316 -0.00032 -0.00053 -0.00021 48.45500 0.84908 0.84772 0.84485 -0.00027 -0.00052 -0.00020 48.66386 0.85068 0.84939 0.84654 -0.00027 -0.00052 -0.00020 48.87271 0.85232 0.85103 0.84815 -0.00027 -0.00050 -0.00018 49.08157 0.85388 0.85262 0.84973 -0.00027 -0.00052 -0.00019 49.29043 0.85539 0.85417 0.85129 -0.00027 -0.00053 -0.00021 49.49929 0.85685 0.85567 0.85280 -0.00024 -0.00052 -0.00022 49.70815 0.85825 0.85709 0.85425 -0.00026 -0.00054 -0.00023 49.91700 0.85961 0.85847 0.85567 -0.00027 -0.00054 -0.00026 50.12586 0.86095 0.85981 0.85699 -0.00030 -0.00052 -0.00026 50.33472 0.86225 0.86112 0.85829 -0.00028 -0.00053 -0.00025 50.54358 0.86350 0.86239 0.85957 -0.00026 -0.00052 -0.00026 50.75243 0.86479 0.86371 0.86091 -0.00024 -0.00047 -0.00027 50.96129 0.86617 0.86509 0.86230 -0.00022 -0.00047 -0.00029 51.17015 0.86750 0.86644 0.86366 -0.00023 -0.00048 -0.00029 51.37901 0.86892 0.86788 0.86510 -0.00021 -0.00047 -0.00029 51.58787 0.87035 0.86934 0.86657 -0.00020 -0.00049 -0.00028 51.79672 0.87180 0.87081 0.86806 -0.00020 -0.00049 -0.00028 52.00558 0.87326 0.87226 0.86953 -0.00021 -0.00048 -0.00028 52.21444 0.87466 0.87365 0.87094 -0.00022 -0.00047 -0.00027 52.42330 0.87601 0.87500 0.87231 -0.00022 -0.00047 -0.00027 52.63215 0.87731 0.87630 0.87363 -0.00022 -0.00047 -0.00026 52.84101 0.87857 0.87756 0.87492 -0.00022 -0.00047 -0.00026 53.04987 0.87980 0.87880 0.87617 -0.00022 -0.00047 -0.00025 53.25873 0.88101 0.88000 0.87739 -0.00022 -0.00047 -0.00025 53.46759 0.88218 0.88118 0.87859 -0.00022 -0.00046 -0.00025 53.67644 0.88333 0.88234 0.87976 -0.00022 -0.00046 -0.00025 53.88530 0.88446 0.88347 0.88091 -0.00021 -0.00046 -0.00024 54.09416 0.88557 0.88458 0.88204 -0.00021 -0.00046 -0.00024 54.30302 0.88665 0.88567 0.88315 -0.00021 -0.00045 -0.00024 54.51187 0.88772 0.88675 0.88424 -0.00021 -0.00045 -0.00024 54.72073 0.88877 0.88780 0.88531 -0.00021 -0.00045 -0.00024 54.92959 0.88980 0.88884 0.88636 -0.00021 -0.00045 -0.00023 55.13845 0.89082 0.88986 0.88740 -0.00021 -0.00044 -0.00023 55.34731 0.89181 0.89086 0.88842 -0.00021 -0.00044 -0.00023 55.55616 0.89279 0.89185 0.88942 -0.00021 -0.00044 -0.00023 55.76502 0.89376 0.89282 0.89040 -0.00021 -0.00044 -0.00023 55.97388 0.89471 0.89377 0.89138 -0.00020 -0.00044 -0.00023 56.18274 0.89565 0.89472 0.89233 -0.00020 -0.00043 -0.00022 56.39159 0.89657 0.89564 0.89327 -0.00020 -0.00043 -0.00022 56.60045 0.89748 0.89656 0.89420 -0.00020 -0.00043 -0.00022 56.80931 0.89837 0.89746 0.89512 -0.00020 -0.00043 -0.00022 57.01817 0.89925 0.89834 0.89602 -0.00020 -0.00042 -0.00022 57.22703 0.90012 0.89922 0.89691 -0.00020 -0.00042 -0.00022 57.43588 0.90098 0.90008 0.89778 -0.00020 -0.00042 -0.00021 57.64474 0.90182 0.90093 0.89865 -0.00020 -0.00042 -0.00021 57.85360 0.90265 0.90176 0.89950 -0.00019 -0.00041 -0.00021 58.06246 0.90347 0.90259 0.90034 -0.00019 -0.00041 -0.00021 58.27131 0.90428 0.90340 0.90116 -0.00019 -0.00041 -0.00021 58.48017 0.90508 0.90421 0.90198 -0.00019 -0.00041 -0.00021 58.68903 0.90586 0.90500 0.90279 -0.00019 -0.00041 -0.00021 58.89789 0.90664 0.90578 0.90358 -0.00019 -0.00040 -0.00021 59.10674 0.90740 0.90655 0.90436 -0.00019 -0.00040 -0.00020 59.31560 0.90816 0.90731 0.90514 -0.00019 -0.00040 -0.00020 59.52446 0.90890 0.90806 0.90590 -0.00019 -0.00040 -0.00020 59.73332 0.90964 0.90880 0.90665 -0.00018 -0.00039 -0.00020 59.94218 0.91036 0.90953 0.90740 -0.00018 -0.00039 -0.00020 60.15103 0.91108 0.91025 0.90813 -0.00018 -0.00039 -0.00020 60.35989 0.91179 0.91096 0.90886 -0.00018 -0.00039 -0.00020 60.56875 0.91248 0.91167 0.90957 -0.00018 -0.00039 -0.00019 60.77761 0.91317 0.91236 0.91028 -0.00018 -0.00038 -0.00019 60.98646 0.91385 0.91304 0.91098 -0.00018 -0.00038 -0.00019 61.19532 0.91452 0.91372 0.91166 -0.00018 -0.00038 -0.00019 61.40418 0.91519 0.91439 0.91234 -0.00018 -0.00038 -0.00019 61.61304 0.91584 0.91505 0.91302 -0.00018 -0.00037 -0.00019 61.82190 0.91649 0.91570 0.91368 -0.00017 -0.00037 -0.00019 62.03075 0.91713 0.91634 0.91434 -0.00017 -0.00037 -0.00019 62.23961 0.91776 0.91698 0.91498 -0.00017 -0.00037 -0.00019 62.44847 0.91838 0.91761 0.91562 -0.00017 -0.00037 -0.00018 The outermost node in the dielectric function lies at epsilon= -1.0 -------------------------------------------------------------------------------------------------------- volume of typ 1: 9.1 % volume of typ 2: 0.4 % volume of typ 3: 0.4 % volume of typ 4: 1.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.700 1.525 0.039 2.265 2 0.703 1.545 0.040 2.288 3 0.701 1.507 0.034 2.242 4 0.695 1.499 0.032 2.225 5 0.689 1.451 0.056 2.196 6 0.698 1.505 0.032 2.235 7 0.699 1.450 0.092 2.240 8 0.697 1.432 0.088 2.217 9 0.691 1.459 0.056 2.205 10 0.693 1.507 0.032 2.232 11 0.694 1.488 0.033 2.215 12 0.695 1.518 0.033 2.246 13 0.698 1.499 0.034 2.232 14 0.691 1.482 0.036 2.209 15 0.658 1.451 0.038 2.146 16 0.695 1.476 0.037 2.208 17 0.698 1.502 0.034 2.234 18 0.700 1.508 0.033 2.240 19 0.696 1.496 0.033 2.226 20 0.695 1.500 0.033 2.228 21 0.684 1.452 0.054 2.190 22 0.693 1.446 0.059 2.197 23 0.697 1.532 0.033 2.262 24 0.698 1.490 0.035 2.223 25 0.675 1.479 0.034 2.188 26 0.687 1.516 0.038 2.241 27 0.697 1.517 0.038 2.253 28 0.674 1.501 0.025 2.201 29 0.677 1.503 0.026 2.207 30 0.674 1.427 0.063 2.163 31 0.692 1.431 0.086 2.210 32 0.682 1.463 0.045 2.190 33 0.693 1.494 0.031 2.218 34 0.696 1.495 0.032 2.223 35 0.692 1.496 0.032 2.220 36 0.697 1.504 0.033 2.234 37 0.685 1.457 0.054 2.196 38 0.690 1.452 0.055 2.196 39 0.699 1.522 0.032 2.253 40 0.697 1.496 0.034 2.226 41 0.697 1.515 0.032 2.244 42 0.698 1.493 0.034 2.225 43 0.694 1.500 0.033 2.227 44 0.706 1.537 0.041 2.284 45 0.696 1.533 0.039 2.268 46 0.695 1.485 0.033 2.213 47 0.697 1.531 0.033 2.262 48 0.686 1.440 0.056 2.181 49 0.691 1.486 0.030 2.207 50 0.696 1.422 0.088 2.207 51 0.698 1.448 0.090 2.236 52 0.683 1.445 0.053 2.181 53 0.695 1.502 0.032 2.229 54 0.695 1.489 0.033 2.217 55 0.698 1.511 0.033 2.242 56 0.698 1.501 0.034 2.233 57 0.692 1.465 0.036 2.193 58 0.655 1.432 0.036 2.123 59 0.688 1.461 0.035 2.184 60 0.697 1.486 0.033 2.216 61 0.697 1.498 0.032 2.227 62 0.694 1.485 0.032 2.211 63 0.695 1.495 0.032 2.222 64 0.685 1.449 0.054 2.188 65 0.688 1.438 0.054 2.179 66 0.698 1.514 0.032 2.244 67 0.696 1.492 0.034 2.222 68 0.699 1.507 0.032 2.238 69 0.699 1.519 0.039 2.257 70 0.698 1.531 0.039 2.268 71 0.677 1.513 0.026 2.217 72 0.681 1.515 0.027 2.223 73 0.696 1.434 0.088 2.218 74 0.696 1.435 0.089 2.220 75 0.680 1.481 0.045 2.205 76 0.697 1.505 0.033 2.234 77 0.694 1.513 0.033 2.240 78 0.696 1.505 0.033 2.234 79 0.698 1.522 0.033 2.253 80 0.691 1.458 0.055 2.204 81 0.692 1.479 0.058 2.229 82 0.700 1.514 0.034 2.247 83 0.695 1.510 0.033 2.238 84 0.702 1.524 0.034 2.260 85 0.699 1.512 0.033 2.244 86 0.682 1.476 0.046 2.204 87 0.700 1.521 0.039 2.260 88 0.703 1.550 0.041 2.294 89 0.701 1.509 0.035 2.245 90 0.695 1.503 0.032 2.230 91 0.693 1.447 0.057 2.197 92 0.703 1.518 0.034 2.254 93 0.699 1.454 0.090 2.243 94 0.695 1.432 0.087 2.214 95 0.693 1.463 0.055 2.212 96 0.698 1.510 0.033 2.241 97 0.697 1.496 0.033 2.225 98 0.704 1.529 0.034 2.267 99 0.697 1.505 0.034 2.236 100 0.695 1.472 0.037 2.203 101 0.657 1.441 0.037 2.135 102 0.692 1.464 0.036 2.193 103 0.699 1.497 0.033 2.229 104 0.698 1.503 0.033 2.233 105 0.694 1.490 0.032 2.217 106 0.697 1.502 0.032 2.231 107 0.684 1.449 0.052 2.186 108 0.689 1.443 0.055 2.187 109 0.693 1.489 0.030 2.212 110 0.698 1.480 0.033 2.211 111 0.700 1.525 0.034 2.258 112 0.697 1.536 0.042 2.275 113 0.690 1.516 0.037 2.242 114 0.675 1.502 0.026 2.203 115 0.674 1.502 0.025 2.201 116 0.698 1.479 0.051 2.228 117 0.697 1.406 0.084 2.187 118 0.683 1.459 0.045 2.186 119 0.670 1.462 0.036 2.168 120 0.699 1.511 0.029 2.239 121 0.697 1.492 0.033 2.222 122 0.678 1.446 0.031 2.155 123 0.698 1.467 0.078 2.243 124 0.690 1.449 0.052 2.191 125 0.699 1.512 0.034 2.244 126 0.697 1.506 0.032 2.236 127 0.701 1.517 0.033 2.251 128 0.696 1.505 0.033 2.233 129 0.683 1.477 0.046 2.206 130 0.705 1.539 0.041 2.286 131 0.697 1.524 0.038 2.259 132 0.696 1.486 0.033 2.216 133 0.702 1.525 0.034 2.262 134 0.694 1.452 0.057 2.204 135 0.695 1.493 0.031 2.219 136 0.697 1.430 0.089 2.216 137 0.698 1.456 0.091 2.246 138 0.694 1.472 0.057 2.222 139 0.700 1.521 0.034 2.255 140 0.701 1.505 0.034 2.240 141 0.696 1.515 0.033 2.245 142 0.697 1.501 0.034 2.232 143 0.697 1.487 0.038 2.222 144 0.661 1.477 0.040 2.178 145 0.695 1.485 0.037 2.217 146 0.699 1.499 0.034 2.231 147 0.702 1.517 0.034 2.252 148 0.696 1.496 0.033 2.226 149 0.697 1.507 0.033 2.237 150 0.693 1.457 0.055 2.204 151 0.693 1.440 0.055 2.188 152 0.701 1.503 0.033 2.237 153 0.697 1.501 0.034 2.232 154 0.697 1.501 0.032 2.230 155 0.699 1.518 0.039 2.255 156 0.701 1.534 0.039 2.274 157 0.684 1.526 0.028 2.238 158 0.678 1.523 0.026 2.228 159 0.697 1.437 0.089 2.224 160 0.699 1.446 0.090 2.235 161 0.683 1.485 0.046 2.213 162 0.697 1.509 0.033 2.239 163 0.696 1.517 0.033 2.246 164 0.696 1.508 0.033 2.237 165 0.699 1.514 0.033 2.245 166 0.689 1.471 0.059 2.219 167 0.690 1.468 0.058 2.216 168 0.700 1.516 0.033 2.249 169 0.700 1.517 0.034 2.250 170 0.697 1.518 0.034 2.248 171 0.700 1.520 0.034 2.253 172 0.685 1.500 0.048 2.232 173 0.707 1.548 0.042 2.296 174 0.690 1.516 0.037 2.243 175 0.692 1.467 0.032 2.190 176 0.704 1.529 0.034 2.267 177 0.691 1.447 0.057 2.194 178 0.692 1.484 0.030 2.206 179 0.696 1.420 0.088 2.204 180 0.702 1.469 0.095 2.267 181 0.689 1.467 0.053 2.210 182 0.699 1.514 0.033 2.247 183 0.696 1.499 0.033 2.228 184 0.703 1.524 0.034 2.261 185 0.697 1.503 0.034 2.234 186 0.696 1.479 0.037 2.212 187 0.657 1.449 0.037 2.144 188 0.693 1.469 0.036 2.198 189 0.693 1.485 0.032 2.211 190 0.695 1.505 0.032 2.233 191 0.696 1.496 0.033 2.224 192 0.700 1.500 0.033 2.233 193 0.686 1.456 0.057 2.199 194 0.689 1.451 0.059 2.199 195 0.703 1.516 0.033 2.252 196 0.699 1.495 0.034 2.227 197 0.697 1.512 0.033 2.241 198 0.702 1.527 0.039 2.269 199 0.698 1.524 0.038 2.261 200 0.674 1.501 0.025 2.200 201 0.675 1.497 0.025 2.198 202 0.700 1.458 0.093 2.250 203 0.699 1.443 0.091 2.233 204 0.682 1.492 0.047 2.220 205 0.695 1.497 0.033 2.224 206 0.694 1.507 0.032 2.233 207 0.698 1.501 0.033 2.232 208 0.692 1.508 0.032 2.233 209 0.690 1.449 0.056 2.195 210 0.688 1.459 0.055 2.203 211 0.700 1.513 0.033 2.246 212 0.698 1.509 0.033 2.240 213 0.697 1.503 0.033 2.233 214 0.695 1.501 0.032 2.228 215 0.683 1.476 0.046 2.205 216 0.697 1.505 0.037 2.240 217 0.700 1.506 0.038 2.244 218 0.697 1.495 0.033 2.225 219 0.700 1.502 0.032 2.234 220 0.690 1.449 0.054 2.193 221 0.696 1.495 0.032 2.223 222 0.699 1.449 0.095 2.243 223 0.696 1.444 0.093 2.233 224 0.690 1.450 0.055 2.194 225 0.693 1.502 0.032 2.226 226 0.693 1.486 0.033 2.211 227 0.697 1.522 0.033 2.253 228 0.703 1.517 0.035 2.256 229 0.694 1.486 0.037 2.217 230 0.661 1.473 0.040 2.174 231 0.697 1.486 0.038 2.220 232 0.701 1.508 0.034 2.243 233 0.699 1.508 0.033 2.240 234 0.697 1.498 0.033 2.228 235 0.696 1.507 0.033 2.235 236 0.688 1.458 0.054 2.200 237 0.689 1.439 0.056 2.184 238 0.693 1.503 0.031 2.227 239 0.697 1.491 0.034 2.222 240 0.695 1.504 0.032 2.231 241 0.701 1.517 0.039 2.257 242 0.698 1.531 0.039 2.267 243 0.677 1.510 0.026 2.212 244 0.685 1.525 0.029 2.238 245 0.697 1.441 0.091 2.229 246 0.697 1.437 0.089 2.223 247 0.682 1.481 0.046 2.209 248 0.698 1.510 0.033 2.241 249 0.698 1.518 0.034 2.249 250 0.695 1.500 0.032 2.227 251 0.697 1.512 0.033 2.242 252 0.690 1.471 0.058 2.219 253 0.667 1.383 0.047 2.097 254 0.705 1.490 0.034 2.229 255 0.695 1.497 0.032 2.225 256 0.680 1.537 0.039 2.255 257 0.682 1.492 0.055 2.229 258 0.660 1.440 0.064 2.164 259 0.165 0.002 0.000 0.168 260 0.163 0.002 0.000 0.165 261 0.165 0.002 0.000 0.167 262 0.166 0.002 0.000 0.168 263 0.164 0.002 0.000 0.166 264 0.165 0.002 0.000 0.167 265 0.166 0.002 0.000 0.169 266 0.165 0.002 0.000 0.167 267 0.167 0.002 0.000 0.169 268 0.165 0.002 0.000 0.168 269 0.167 0.002 0.000 0.170 270 0.166 0.002 0.000 0.169 271 0.166 0.002 0.000 0.168 272 0.172 0.003 0.000 0.175 273 0.164 0.002 0.000 0.167 274 0.166 0.002 0.000 0.168 275 0.165 0.002 0.000 0.168 276 0.167 0.002 0.000 0.169 277 0.165 0.002 0.000 0.168 278 0.165 0.002 0.000 0.167 279 0.164 0.002 0.000 0.166 280 0.162 0.002 0.000 0.164 281 0.165 0.002 0.000 0.167 282 0.165 0.002 0.000 0.168 283 0.167 0.002 0.000 0.169 284 0.165 0.003 0.000 0.167 285 0.168 0.002 0.000 0.170 286 0.167 0.002 0.000 0.169 287 0.164 0.002 0.000 0.167 288 0.166 0.003 0.000 0.169 289 0.164 0.002 0.000 0.166 290 0.165 0.002 0.000 0.168 291 0.167 0.002 0.000 0.169 292 0.166 0.002 0.000 0.168 293 0.167 0.002 0.000 0.169 294 0.163 0.002 0.000 0.166 295 0.167 0.002 0.000 0.169 296 0.166 0.002 0.000 0.168 297 0.164 0.002 0.000 0.166 298 0.164 0.002 0.000 0.166 299 0.168 0.003 0.000 0.171 300 0.163 0.002 0.000 0.166 301 0.166 0.002 0.000 0.168 302 0.166 0.002 0.000 0.168 303 0.167 0.002 0.000 0.169 304 0.167 0.002 0.000 0.169 305 0.170 0.002 0.000 0.172 306 0.166 0.002 0.000 0.169 307 0.165 0.002 0.000 0.167 308 0.166 0.003 0.000 0.169 309 0.165 0.002 0.000 0.168 310 0.167 0.002 0.000 0.170 311 0.166 0.003 0.000 0.169 312 0.166 0.002 0.000 0.168 313 0.168 0.002 0.000 0.171 314 0.165 0.003 0.000 0.168 315 0.163 0.002 0.000 0.165 316 0.162 0.002 0.000 0.164 317 0.167 0.003 0.000 0.169 318 0.166 0.002 0.000 0.168 319 0.166 0.002 0.000 0.168 320 0.165 0.003 0.000 0.168 321 0.167 0.002 0.000 0.169 322 0.167 0.002 0.000 0.169 323 0.165 0.002 0.000 0.168 324 0.167 0.002 0.000 0.169 325 0.164 0.002 0.000 0.166 326 0.162 0.002 0.000 0.164 327 0.163 0.003 0.000 0.166 328 0.164 0.003 0.000 0.167 329 0.164 0.002 0.000 0.166 330 0.165 0.002 0.000 0.167 331 0.167 0.002 0.000 0.170 332 0.166 0.002 0.000 0.168 333 0.164 0.002 0.000 0.167 334 0.165 0.002 0.000 0.167 335 0.167 0.003 0.000 0.169 336 0.164 0.002 0.000 0.167 337 0.167 0.002 0.000 0.169 338 0.165 0.002 0.000 0.167 339 0.165 0.003 0.000 0.168 340 0.165 0.002 0.000 0.168 341 0.166 0.002 0.000 0.168 342 0.163 0.002 0.000 0.165 343 0.164 0.002 0.000 0.166 344 0.163 0.002 0.000 0.166 345 0.162 0.002 0.000 0.164 346 0.164 0.002 0.000 0.167 347 0.164 0.002 0.000 0.167 348 0.165 0.002 0.000 0.167 349 0.166 0.002 0.000 0.168 350 0.165 0.002 0.000 0.168 351 0.166 0.002 0.000 0.168 352 0.166 0.002 0.000 0.168 353 0.164 0.002 0.000 0.167 354 0.164 0.002 0.000 0.167 355 0.165 0.002 0.000 0.168 356 0.161 0.002 0.000 0.164 357 0.165 0.002 0.000 0.168 358 0.173 0.003 0.000 0.176 359 0.167 0.002 0.000 0.170 360 0.170 0.002 0.000 0.173 361 0.165 0.002 0.000 0.167 362 0.164 0.003 0.000 0.166 363 0.166 0.002 0.000 0.169 364 0.165 0.002 0.000 0.168 365 0.165 0.002 0.000 0.167 366 0.165 0.002 0.000 0.167 367 0.165 0.003 0.000 0.168 368 0.165 0.002 0.000 0.168 369 0.166 0.002 0.000 0.168 370 0.166 0.003 0.000 0.169 371 0.163 0.002 0.000 0.165 372 0.163 0.002 0.000 0.165 373 0.160 0.002 0.000 0.162 374 0.165 0.002 0.000 0.167 375 0.166 0.002 0.000 0.169 376 0.165 0.003 0.000 0.168 377 0.166 0.002 0.000 0.168 378 0.165 0.002 0.000 0.167 379 0.164 0.002 0.000 0.166 380 0.165 0.002 0.000 0.168 381 0.164 0.002 0.000 0.166 382 0.161 0.002 0.000 0.164 383 0.169 0.002 0.000 0.171 384 0.164 0.002 0.000 0.167 385 0.164 0.002 0.000 0.166 386 0.165 0.002 0.000 0.167 387 0.166 0.002 0.000 0.168 388 0.166 0.002 0.000 0.168 389 0.164 0.002 0.000 0.167 390 0.164 0.002 0.000 0.167 391 0.163 0.002 0.000 0.165 392 0.165 0.002 0.000 0.167 393 0.164 0.002 0.000 0.167 394 0.163 0.002 0.000 0.165 395 0.165 0.002 0.000 0.167 396 0.165 0.002 0.000 0.167 397 0.164 0.002 0.000 0.166 398 0.164 0.002 0.000 0.167 399 0.164 0.002 0.000 0.166 400 0.161 0.002 0.000 0.163 401 0.163 0.002 0.000 0.165 402 0.166 0.002 0.000 0.168 403 0.164 0.002 0.000 0.166 404 0.165 0.002 0.000 0.168 405 0.168 0.002 0.000 0.171 406 0.163 0.002 0.000 0.166 407 0.167 0.002 0.000 0.170 408 0.165 0.002 0.000 0.167 409 0.165 0.002 0.000 0.168 410 0.164 0.002 0.000 0.166 411 0.165 0.002 0.000 0.167 412 0.162 0.002 0.000 0.165 413 0.165 0.002 0.000 0.167 414 0.164 0.002 0.000 0.167 415 0.167 0.002 0.000 0.169 416 0.169 0.002 0.000 0.172 417 0.168 0.002 0.000 0.170 418 0.166 0.002 0.000 0.169 419 0.167 0.002 0.000 0.169 420 0.163 0.002 0.000 0.166 421 0.165 0.002 0.000 0.167 422 0.163 0.002 0.000 0.165 423 0.163 0.002 0.000 0.166 424 0.168 0.002 0.000 0.170 425 0.160 0.002 0.000 0.163 426 0.165 0.003 0.000 0.167 427 0.165 0.002 0.000 0.167 428 0.159 0.004 0.000 0.163 429 0.962 2.218 0.030 3.211 430 0.960 2.212 0.031 3.202 431 0.963 2.225 0.031 3.219 432 0.962 2.221 0.031 3.214 433 0.965 2.241 0.033 3.238 434 0.967 2.194 0.032 3.193 435 0.965 2.214 0.030 3.210 436 0.964 2.229 0.032 3.225 437 0.964 2.232 0.030 3.226 438 0.965 2.237 0.032 3.234 439 0.973 2.266 0.027 3.266 440 0.964 2.220 0.030 3.214 441 1.276 2.892 0.024 4.192 442 1.282 2.867 0.024 4.173 443 1.248 2.925 0.023 4.196 444 1.240 2.938 0.021 4.199 445 1.273 2.876 0.022 4.171 446 1.247 2.907 0.021 4.175 447 1.245 2.915 0.021 4.180 448 1.276 2.879 0.023 4.178 449 1.276 2.882 0.023 4.181 450 1.245 2.918 0.021 4.185 451 1.244 2.909 0.020 4.174 452 1.278 2.875 0.023 4.177 453 1.275 2.882 0.022 4.180 454 1.246 2.918 0.022 4.186 455 1.276 2.884 0.022 4.182 456 1.278 2.863 0.022 4.163 457 1.256 2.898 0.022 4.176 458 1.248 2.904 0.020 4.173 459 1.278 2.864 0.024 4.166 460 1.290 2.807 0.021 4.118 461 1.273 2.892 0.020 4.184 462 1.278 2.879 0.024 4.181 463 1.281 2.874 0.024 4.179 464 1.251 2.923 0.023 4.197 465 1.252 2.905 0.021 4.179 466 1.274 2.885 0.023 4.182 467 1.277 2.880 0.023 4.180 468 1.244 2.946 0.023 4.214 469 1.277 2.887 0.024 4.188 470 1.276 2.895 0.024 4.194 471 1.254 2.903 0.022 4.179 472 1.235 2.962 0.021 4.218 473 1.276 2.885 0.023 4.184 474 1.279 2.886 0.024 4.190 475 1.245 2.924 0.021 4.191 476 1.278 2.893 0.025 4.196 477 1.276 2.885 0.024 4.185 478 1.249 2.917 0.022 4.188 479 1.248 2.918 0.022 4.188 480 1.275 2.878 0.023 4.177 481 1.278 2.881 0.024 4.183 482 1.258 2.901 0.020 4.179 -------------------------------------------------- tot 271.57 532.98 12.28 816.82 total amount of memory used by VASP MPI-rank0 10430293. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 176651. kBytes fftplans : 123807. kBytes grid : 319795. kBytes one-center: 1480. kBytes wavefun : 9778560. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 19878.562 User time (sec): 19550.744 System time (sec): 327.818 Elapsed time (sec): 19887.224 Maximum memory used (kb): 21897580. Average memory used (kb): N/A Minor page faults: 2299821 Major page faults: 13 Voluntary context switches: 201372