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 20:46:01 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_BPADA6FPDA_6_geofrom1019 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 = 3501 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 0.73 0.75 0.72 NEDOS = 3000 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 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 O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 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 = 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 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 1.46 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06 0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06 1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06 1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-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 O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: Optical_BPADA6FPDA_6_geofrom1019 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 0.958 0.168 0.357- 4 1.39 2 1.39 8 1.48 2 0.941 0.229 0.398- 1 1.39 3 1.39 7 1.47 3 0.901 0.287 0.368- 277 1.09 2 1.39 6 1.39 4 0.941 0.163 0.283- 278 1.09 1 1.39 5 1.39 5 0.916 0.227 0.251- 449 1.39 4 1.39 6 1.41 6 0.890 0.286 0.293- 279 1.09 3 1.39 5 1.41 7 0.981 0.224 0.468- 447 1.25 484 1.41 2 1.47 8 0.014 0.125 0.396- 448 1.23 484 1.39 1 1.48 9 0.009 0.237 0.166- 12 1.39 10 1.40 449 1.41 10 0.063 0.215 0.214- 281 1.08 11 1.39 9 1.40 11 0.136 0.219 0.195- 280 1.09 10 1.39 14 1.39 12 0.029 0.271 0.101- 282 1.08 13 1.38 9 1.39 13 0.102 0.277 0.083- 283 1.08 12 1.38 14 1.41 14 0.158 0.248 0.128- 11 1.39 13 1.41 15 1.51 15 0.237 0.249 0.104- 29 1.51 14 1.51 28 1.54 16 1.54 16 0.258 0.177 0.067- 17 1.38 19 1.40 15 1.54 17 0.298 0.127 0.107- 285 1.07 16 1.38 18 1.38 18 0.324 0.062 0.079- 284 1.08 21 1.38 17 1.38 19 0.243 0.155 0.995- 286 1.08 20 1.40 16 1.40 20 0.261 0.086 0.968- 287 1.08 21 1.39 19 1.40 21 0.299 0.037 0.012- 18 1.38 20 1.39 450 1.41 22 0.272 0.909 0.981- 450 1.38 25 1.40 23 1.42 23 0.295 0.838 0.000- 289 1.09 24 1.39 22 1.42 24 0.251 0.776 0.992- 288 1.09 27 1.39 23 1.39 25 0.204 0.918 0.947- 290 1.08 26 1.39 22 1.40 26 0.164 0.854 0.934- 25 1.39 27 1.39 30 1.47 27 0.185 0.785 0.956- 26 1.39 24 1.39 31 1.49 28 0.287 0.266 0.169- 293 1.09 291 1.10 292 1.10 15 1.54 29 0.250 0.311 0.051- 294 1.09 295 1.09 296 1.10 15 1.51 30 0.103 0.847 0.882- 452 1.22 483 1.42 26 1.47 31 0.135 0.730 0.922- 451 1.22 483 1.44 27 1.49 32 0.019 0.747 0.844- 35 1.40 33 1.40 483 1.43 33 0.964 0.798 0.828- 298 1.08 34 1.38 32 1.40 34 0.895 0.775 0.805- 297 1.08 33 1.38 37 1.40 35 0.005 0.674 0.825- 299 1.09 32 1.40 36 1.41 36 0.935 0.652 0.802- 300 1.09 35 1.41 37 1.41 37 0.876 0.702 0.797- 34 1.40 36 1.41 38 1.57 38 0.794 0.685 0.778- 39 1.53 37 1.57 45 1.58 46 1.58 39 0.784 0.703 0.697- 40 1.40 42 1.40 38 1.53 40 0.774 0.774 0.674- 302 1.08 41 1.38 39 1.40 41 0.768 0.792 0.601- 301 1.09 40 1.38 44 1.40 42 0.787 0.648 0.644- 303 1.08 43 1.38 39 1.40 43 0.781 0.663 0.571- 304 1.09 42 1.38 44 1.40 44 0.773 0.736 0.548- 43 1.40 486 1.40 41 1.40 45 0.766 0.605 0.791- 500 1.36 498 1.37 499 1.37 38 1.58 46 0.741 0.733 0.827- 496 1.35 495 1.37 497 1.37 38 1.58 47 0.793 0.823 0.371- 50 1.38 48 1.39 54 1.46 48 0.812 0.752 0.354- 49 1.38 47 1.39 53 1.46 49 0.831 0.734 0.283- 305 1.09 48 1.38 52 1.38 50 0.794 0.881 0.323- 306 1.08 47 1.38 51 1.40 51 0.812 0.863 0.251- 455 1.36 52 1.40 50 1.40 52 0.826 0.791 0.232- 307 1.07 49 1.38 51 1.40 53 0.802 0.705 0.418- 453 1.22 486 1.43 48 1.46 54 0.766 0.825 0.447- 454 1.22 486 1.42 47 1.46 55 0.782 0.973 0.182- 455 1.38 58 1.38 56 1.38 56 0.780 1.000 0.111- 309 1.08 55 1.38 57 1.39 57 0.746 0.065 0.095- 308 1.08 60 1.39 56 1.39 58 0.747 0.013 0.236- 310 1.08 55 1.38 59 1.38 59 0.717 0.080 0.219- 311 1.08 58 1.38 60 1.40 60 0.714 0.109 0.149- 57 1.39 59 1.40 61 1.54 61 0.660 0.171 0.133- 75 1.51 60 1.54 62 1.54 74 1.56 62 0.662 0.233 0.189- 63 1.40 65 1.41 61 1.54 63 0.630 0.224 0.258- 313 1.09 64 1.39 62 1.40 64 0.631 0.278 0.311- 312 1.07 67 1.38 63 1.39 65 0.690 0.303 0.173- 314 1.09 66 1.39 62 1.41 66 0.685 0.359 0.224- 315 1.08 65 1.39 67 1.40 67 0.658 0.346 0.294- 64 1.38 66 1.40 456 1.41 68 0.592 0.431 0.365- 456 1.37 71 1.40 69 1.40 69 0.527 0.390 0.366- 317 1.08 70 1.39 68 1.40 70 0.459 0.425 0.368- 316 1.09 73 1.39 69 1.39 71 0.591 0.507 0.377- 318 1.09 72 1.39 68 1.40 72 0.523 0.540 0.376- 71 1.39 73 1.40 76 1.48 73 0.458 0.501 0.369- 70 1.39 72 1.40 77 1.47 74 0.587 0.127 0.136- 321 1.07 320 1.09 319 1.10 61 1.56 75 0.660 0.204 0.058- 324 1.08 322 1.08 323 1.09 61 1.51 76 0.507 0.619 0.371- 458 1.23 485 1.41 72 1.48 77 0.398 0.553 0.356- 457 1.22 485 1.45 73 1.47 78 0.397 0.690 0.330- 81 1.39 79 1.41 485 1.41 79 0.434 0.755 0.313- 326 1.08 80 1.40 78 1.41 80 0.397 0.816 0.286- 325 1.08 83 1.40 79 1.40 81 0.321 0.691 0.322- 327 1.09 82 1.38 78 1.39 82 0.286 0.753 0.298- 328 1.07 81 1.38 83 1.39 83 0.321 0.817 0.279- 82 1.39 80 1.40 84 1.54 84 0.276 0.885 0.256- 85 1.52 91 1.53 92 1.53 83 1.54 85 0.273 0.944 0.315- 88 1.39 86 1.40 84 1.52 86 0.216 0.995 0.321- 330 1.09 87 1.39 85 1.40 87 0.220 0.051 0.372- 329 1.09 86 1.39 90 1.40 88 0.332 0.949 0.363- 331 1.09 89 1.38 85 1.39 89 0.337 0.006 0.412- 332 1.09 88 1.38 90 1.40 90 0.281 0.058 0.417- 488 1.40 87 1.40 89 1.40 91 0.306 0.920 0.187- 506 1.35 505 1.35 504 1.35 84 1.53 92 0.198 0.860 0.236- 501 1.35 503 1.37 502 1.37 84 1.53 93 0.303 0.151 0.587- 96 1.37 94 1.38 100 1.45 94 0.245 0.190 0.560- 93 1.38 95 1.39 99 1.47 95 0.200 0.229 0.608- 333 1.09 94 1.39 98 1.39 96 0.318 0.140 0.659- 334 1.08 93 1.37 97 1.39 97 0.265 0.167 0.706- 461 1.38 96 1.39 98 1.41 98 0.211 0.216 0.682- 335 1.08 95 1.39 97 1.41 99 0.235 0.170 0.483- 459 1.23 488 1.44 94 1.47 100 0.336 0.107 0.529- 460 1.23 488 1.41 93 1.45 101 0.310 0.084 0.792- 102 1.38 104 1.39 461 1.40 102 0.378 0.106 0.817- 337 1.09 103 1.38 101 1.38 103 0.428 0.054 0.835- 336 1.08 102 1.38 106 1.39 104 0.292 0.010 0.786- 338 1.08 105 1.39 101 1.39 105 0.347 0.958 0.797- 339 1.09 104 1.39 106 1.39 106 0.416 0.980 0.819- 105 1.39 103 1.39 107 1.51 107 0.479 0.928 0.830- 106 1.51 120 1.51 121 1.56 108 1.58 108 0.549 0.960 0.793- 111 1.40 109 1.41 107 1.58 109 0.549 0.025 0.752- 341 1.08 110 1.39 108 1.41 110 0.613 0.061 0.729- 340 1.09 109 1.39 113 1.40 111 0.618 0.925 0.794- 342 1.09 108 1.40 112 1.41 112 0.682 0.958 0.768- 343 1.09 113 1.40 111 1.41 113 0.682 0.030 0.742- 110 1.40 112 1.40 462 1.42 114 0.801 0.094 0.764- 462 1.39 115 1.39 117 1.43 115 0.823 0.050 0.822- 345 1.08 116 1.39 114 1.39 116 0.879 0.070 0.868- 344 1.09 115 1.39 119 1.39 117 0.842 0.158 0.749- 346 1.09 118 1.40 114 1.43 118 0.903 0.175 0.792- 119 1.39 117 1.40 122 1.50 119 0.923 0.128 0.848- 116 1.39 118 1.39 123 1.46 120 0.461 0.855 0.797- 349 1.09 348 1.09 347 1.10 107 1.51 121 0.475 0.911 0.913- 350 1.09 351 1.10 352 1.10 107 1.56 122 0.962 0.232 0.786- 464 1.22 487 1.46 118 1.50 123 0.002 0.136 0.854- 487 1.41 267 1.43 119 1.46 124 0.085 0.252 0.852- 125 1.39 127 1.40 487 1.45 125 0.155 0.228 0.839- 354 1.08 124 1.39 126 1.39 126 0.218 0.269 0.855- 353 1.09 125 1.39 129 1.40 127 0.079 0.321 0.882- 355 1.08 124 1.40 128 1.41 128 0.142 0.362 0.900- 356 1.08 127 1.41 129 1.42 129 0.215 0.338 0.889- 126 1.40 128 1.42 130 1.61 130 0.290 0.382 0.899- 137 1.57 138 1.61 129 1.61 131 1.61 131 0.361 0.334 0.917- 134 1.40 132 1.42 130 1.61 132 0.432 0.361 0.930- 358 1.09 131 1.42 133 1.42 133 0.494 0.315 0.939- 357 1.09 136 1.41 132 1.42 134 0.356 0.258 0.928- 359 1.08 135 1.38 131 1.40 135 0.415 0.213 0.938- 360 1.08 134 1.38 136 1.40 136 0.486 0.238 0.938- 135 1.40 133 1.41 490 1.44 137 0.294 0.422 0.823- 511 1.35 510 1.36 512 1.37 130 1.57 138 0.288 0.448 0.958- 508 1.36 507 1.36 509 1.37 130 1.61 139 0.647 0.108 0.921- 140 1.39 142 1.40 146 1.52 140 0.590 0.067 0.949- 141 1.38 139 1.39 145 1.45 141 0.597 0.994 0.967- 361 1.07 144 1.37 140 1.38 142 0.717 0.077 0.922- 362 1.09 139 1.40 143 1.44 143 0.724 0.000 0.938- 467 1.37 144 1.39 142 1.44 144 0.661 0.959 0.951- 363 1.08 141 1.37 143 1.39 145 0.529 0.113 0.967- 465 1.23 490 1.42 140 1.45 146 0.618 0.185 0.912- 466 1.22 490 1.45 139 1.52 147 0.805 0.898 0.975- 150 1.40 148 1.40 467 1.43 148 0.759 0.858 0.022- 365 1.08 149 1.40 147 1.40 149 0.784 0.794 0.054- 364 1.09 148 1.40 152 1.40 150 0.876 0.873 0.964- 366 1.09 151 1.39 147 1.40 151 0.900 0.809 0.998- 367 1.09 150 1.39 152 1.40 152 0.855 0.767 0.043- 151 1.40 149 1.40 153 1.54 153 0.883 0.697 0.080- 167 1.52 154 1.52 166 1.53 152 1.54 154 0.920 0.648 0.024- 157 1.39 155 1.40 153 1.52 155 0.994 0.628 0.026- 369 1.09 156 1.39 154 1.40 156 0.022 0.576 0.979- 368 1.09 159 1.38 155 1.39 157 0.875 0.616 0.972- 370 1.09 158 1.37 154 1.39 158 0.902 0.563 0.926- 371 1.08 157 1.37 159 1.39 159 0.974 0.541 0.932- 156 1.38 158 1.39 468 1.40 160 0.946 0.446 0.855- 468 1.38 163 1.39 161 1.41 161 0.890 0.417 0.898- 373 1.09 162 1.38 160 1.41 162 0.829 0.386 0.866- 372 1.09 165 1.38 161 1.38 163 0.947 0.442 0.779- 374 1.09 164 1.38 160 1.39 164 0.886 0.411 0.748- 163 1.38 165 1.39 168 1.48 165 0.829 0.385 0.791- 162 1.38 164 1.39 169 1.45 166 0.821 0.654 0.115- 376 1.09 375 1.09 377 1.10 153 1.53 167 0.941 0.712 0.138- 380 1.08 378 1.09 379 1.10 153 1.52 168 0.869 0.394 0.671- 470 1.22 489 1.44 164 1.48 169 0.776 0.348 0.745- 469 1.22 489 1.42 165 1.45 170 0.783 0.301 0.619- 173 1.39 171 1.40 489 1.41 171 0.809 0.304 0.547- 382 1.09 172 1.38 170 1.40 172 0.801 0.243 0.503- 381 1.08 171 1.38 175 1.40 173 0.745 0.239 0.642- 383 1.08 174 1.37 170 1.39 174 0.738 0.179 0.598- 384 1.08 173 1.37 175 1.38 175 0.767 0.179 0.528- 174 1.38 172 1.40 176 1.51 176 0.751 0.117 0.477- 175 1.51 177 1.51 184 1.53 183 1.59 177 0.816 0.075 0.448- 180 1.39 178 1.40 176 1.51 178 0.866 0.043 0.496- 386 1.09 179 1.39 177 1.40 179 0.919 0.995 0.471- 385 1.09 178 1.39 182 1.40 180 0.825 0.065 0.373- 387 1.08 181 1.37 177 1.39 181 0.879 0.019 0.348- 388 1.08 180 1.37 182 1.39 182 0.923 0.981 0.396- 492 1.39 181 1.39 179 1.40 183 0.700 0.056 0.513- 516 1.34 517 1.37 518 1.37 176 1.59 184 0.710 0.155 0.415- 515 1.34 514 1.35 513 1.37 176 1.53 185 0.018 0.814 0.349- 188 1.37 186 1.39 192 1.47 186 0.006 0.844 0.280- 187 1.38 185 1.39 191 1.45 187 0.029 0.812 0.216- 389 1.09 186 1.38 190 1.39 188 0.061 0.753 0.358- 390 1.09 185 1.37 189 1.39 189 0.091 0.725 0.294- 473 1.39 188 1.39 190 1.40 190 0.070 0.748 0.224- 391 1.09 187 1.39 189 1.40 191 0.979 0.918 0.289- 471 1.22 492 1.45 186 1.45 192 0.993 0.865 0.405- 472 1.23 492 1.40 185 1.47 193 0.141 0.615 0.270- 194 1.38 473 1.39 196 1.39 194 0.101 0.568 0.314- 393 1.09 195 1.37 193 1.38 195 0.059 0.516 0.280- 392 1.08 194 1.37 198 1.40 196 0.152 0.605 0.196- 394 1.09 193 1.39 197 1.39 197 0.111 0.551 0.163- 395 1.09 196 1.39 198 1.40 198 0.060 0.510 0.203- 197 1.40 195 1.40 199 1.52 199 0.013 0.452 0.167- 198 1.52 213 1.53 212 1.53 200 1.54 200 0.931 0.471 0.159- 201 1.40 203 1.40 199 1.54 201 0.886 0.478 0.219- 397 1.09 202 1.39 200 1.40 202 0.810 0.486 0.212- 396 1.08 201 1.39 205 1.41 203 0.897 0.471 0.090- 398 1.08 204 1.39 200 1.40 204 0.822 0.482 0.082- 399 1.09 205 1.39 203 1.39 205 0.778 0.493 0.143- 204 1.39 202 1.41 474 1.42 206 0.676 0.574 0.163- 474 1.39 207 1.40 209 1.41 207 0.688 0.580 0.238- 401 1.07 208 1.37 206 1.40 208 0.676 0.644 0.275- 400 1.08 207 1.37 211 1.37 209 0.639 0.629 0.124- 402 1.09 210 1.41 206 1.41 210 0.622 0.693 0.162- 211 1.39 209 1.41 214 1.52 211 0.646 0.700 0.235- 208 1.37 210 1.39 215 1.44 212 0.016 0.386 0.217- 404 1.08 405 1.10 403 1.10 199 1.53 213 0.046 0.437 0.092- 407 1.09 406 1.09 408 1.09 199 1.53 214 0.584 0.764 0.145- 476 1.23 491 1.46 210 1.52 215 0.632 0.772 0.263- 475 1.23 491 1.41 211 1.44 216 0.558 0.877 0.229- 217 1.36 491 1.42 219 1.44 217 0.552 0.897 0.301- 410 1.09 216 1.36 218 1.48 218 0.534 0.973 0.320- 409 1.10 217 1.48 524 1.48 221 1.49 219 0.534 0.929 0.174- 411 1.09 220 1.37 216 1.44 220 0.502 0.994 0.192- 412 1.08 219 1.37 221 1.45 221 0.494 0.019 0.267- 222 1.39 220 1.45 218 1.49 222 0.458 0.081 0.291- 221 1.39 223 1.47 230 1.49 223 0.455 0.118 0.362- 226 1.40 224 1.42 222 1.47 224 0.397 0.167 0.382- 414 1.08 225 1.39 223 1.42 225 0.402 0.214 0.441- 413 1.10 224 1.39 228 1.39 226 0.515 0.116 0.410- 415 1.08 227 1.37 223 1.40 227 0.517 0.159 0.471- 416 1.08 226 1.37 228 1.40 228 0.463 0.211 0.486- 225 1.39 494 1.40 227 1.40 229 0.500 0.270 0.202- 523 1.34 522 1.34 230 0.408 0.118 0.239- 521 1.35 520 1.37 519 1.38 222 1.49 231 0.458 0.285 0.672- 234 1.39 232 1.39 238 1.49 232 0.530 0.260 0.661- 233 1.38 231 1.39 237 1.44 233 0.585 0.270 0.711- 417 1.08 232 1.38 236 1.38 234 0.443 0.328 0.732- 418 1.08 231 1.39 235 1.40 235 0.503 0.349 0.775- 479 1.38 236 1.39 234 1.40 236 0.571 0.316 0.769- 419 1.09 233 1.38 235 1.39 237 0.541 0.252 0.584- 477 1.22 494 1.43 232 1.44 238 0.419 0.280 0.601- 478 1.22 494 1.42 231 1.49 239 0.507 0.476 0.778- 242 1.39 240 1.39 479 1.40 240 0.484 0.479 0.705- 421 1.08 241 1.38 239 1.39 241 0.484 0.546 0.670- 420 1.09 240 1.38 244 1.39 242 0.532 0.538 0.814- 422 1.09 239 1.39 243 1.39 243 0.531 0.604 0.777- 423 1.09 242 1.39 244 1.40 244 0.507 0.609 0.705- 241 1.39 243 1.40 245 1.52 245 0.506 0.678 0.659- 259 1.51 244 1.52 246 1.53 258 1.54 246 0.434 0.684 0.617- 247 1.40 249 1.41 245 1.53 247 0.432 0.715 0.547- 425 1.09 248 1.39 246 1.40 248 0.367 0.721 0.509- 424 1.09 251 1.39 247 1.39 249 0.368 0.662 0.648- 426 1.09 250 1.39 246 1.41 250 0.302 0.667 0.610- 427 1.09 251 1.39 249 1.39 251 0.303 0.696 0.540- 248 1.39 250 1.39 480 1.41 252 0.209 0.772 0.516- 480 1.38 255 1.40 253 1.40 253 0.236 0.832 0.477- 429 1.08 254 1.39 252 1.40 254 0.217 0.903 0.496- 428 1.09 257 1.38 253 1.39 255 0.158 0.780 0.572- 430 1.09 256 1.38 252 1.40 256 0.139 0.851 0.588- 255 1.38 257 1.40 260 1.46 257 0.170 0.912 0.554- 254 1.38 256 1.40 261 1.46 258 0.574 0.677 0.610- 431 1.10 433 1.10 432 1.10 245 1.54 259 0.509 0.744 0.708- 435 1.09 434 1.10 436 1.10 245 1.51 260 0.087 0.875 0.644- 482 1.22 493 1.45 256 1.46 261 0.144 0.978 0.591- 481 1.23 493 1.43 257 1.46 262 0.076 0.994 0.707- 493 1.38 265 1.40 263 1.41 263 0.129 0.041 0.738- 438 1.08 264 1.37 262 1.41 264 0.115 0.073 0.804- 437 1.08 263 1.37 267 1.42 265 0.013 0.977 0.745- 439 1.10 266 1.37 262 1.40 266 0.998 0.015 0.808- 440 1.07 265 1.37 267 1.42 267 0.043 0.073 0.833- 264 1.42 266 1.42 123 1.43 268 0.006 0.081 0.057- 528 1.41 269 1.54 275 1.57 276 1.58 269 0.954 0.141 0.028- 270 1.40 272 1.40 268 1.54 270 0.886 0.140 0.062- 442 1.08 271 1.39 269 1.40 271 0.834 0.195 0.050- 441 1.08 270 1.39 274 1.39 272 0.968 0.200 0.981- 443 1.08 273 1.40 269 1.40 273 0.914 0.252 0.966- 444 1.10 274 1.39 272 1.40 274 0.848 0.251 0.001- 446 1.10 273 1.39 271 1.39 275 0.983 0.002 0.032- 463 1.26 529 1.45 530 1.48 268 1.57 276 0.090 0.088 0.038- 525 1.35 526 1.36 527 1.36 268 1.58 277 0.885 0.333 0.402- 3 1.09 278 0.960 0.117 0.250- 4 1.09 279 0.868 0.335 0.265- 6 1.09 280 0.176 0.200 0.234- 11 1.09 281 0.051 0.198 0.269- 10 1.08 282 0.987 0.297 0.069- 12 1.08 283 0.116 0.307 0.034- 13 1.08 284 0.362 0.029 0.110- 18 1.08 285 0.309 0.142 0.163- 17 1.07 286 0.214 0.191 0.958- 19 1.08 287 0.246 0.071 0.913- 20 1.08 288 0.268 0.724 0.013- 24 1.09 289 0.349 0.832 0.025- 23 1.09 290 0.181 0.969 0.929- 25 1.08 291 0.277 0.322 0.187- 28 1.10 292 0.344 0.260 0.152- 28 1.10 293 0.278 0.229 0.216- 28 1.09 294 0.222 0.302 0.999- 29 1.09 295 0.309 0.315 0.040- 29 1.09 296 0.231 0.363 0.074- 29 1.10 297 0.856 0.818 0.796- 34 1.08 298 0.973 0.855 0.836- 33 1.08 299 0.047 0.632 0.833- 35 1.09 300 0.927 0.594 0.790- 36 1.09 301 0.760 0.848 0.584- 41 1.09 302 0.771 0.820 0.712- 40 1.08 303 0.794 0.590 0.658- 42 1.08 304 0.784 0.620 0.531- 43 1.09 305 0.846 0.679 0.266- 49 1.09 306 0.781 0.934 0.345- 50 1.08 307 0.834 0.782 0.175- 52 1.07 308 0.745 0.083 0.039- 57 1.08 309 0.807 0.968 0.070- 56 1.08 310 0.741 0.994 0.292- 58 1.08 311 0.691 0.107 0.264- 59 1.08 312 0.611 0.265 0.365- 64 1.07 313 0.604 0.172 0.272- 63 1.09 314 0.710 0.318 0.119- 65 1.09 315 0.699 0.415 0.210- 66 1.08 316 0.409 0.393 0.363- 70 1.09 317 0.529 0.331 0.360- 69 1.08 318 0.642 0.537 0.378- 71 1.09 319 0.593 0.080 0.100- 74 1.10 320 0.540 0.159 0.119- 74 1.09 321 0.581 0.106 0.191- 74 1.07 322 0.703 0.244 0.045- 75 1.08 323 0.607 0.229 0.050- 75 1.09 324 0.664 0.160 0.020- 75 1.08 325 0.429 0.864 0.274- 80 1.08 326 0.492 0.760 0.321- 79 1.08 327 0.288 0.643 0.335- 81 1.09 328 0.228 0.748 0.296- 82 1.07 329 0.173 0.088 0.377- 87 1.09 330 0.168 0.993 0.286- 86 1.09 331 0.375 0.909 0.363- 88 1.09 332 0.383 0.008 0.449- 89 1.09 333 0.156 0.264 0.589- 95 1.09 334 0.362 0.104 0.676- 96 1.08 335 0.174 0.240 0.721- 98 1.08 336 0.480 0.069 0.859- 103 1.08 337 0.390 0.164 0.822- 102 1.09 338 0.238 0.991 0.772- 104 1.08 339 0.333 0.901 0.789- 105 1.09 340 0.609 0.114 0.703- 110 1.09 341 0.499 0.052 0.737- 109 1.08 342 0.623 0.871 0.817- 111 1.09 343 0.733 0.926 0.770- 112 1.09 344 0.894 0.037 0.916- 116 1.09 345 0.795 0.998 0.829- 115 1.08 346 0.827 0.193 0.702- 117 1.09 347 0.415 0.829 0.824- 120 1.10 348 0.508 0.819 0.806- 120 1.09 349 0.449 0.858 0.739- 120 1.09 350 0.467 0.961 0.946- 121 1.09 351 0.520 0.878 0.934- 121 1.10 352 0.424 0.879 0.921- 121 1.10 353 0.269 0.245 0.838- 126 1.09 354 0.166 0.177 0.813- 125 1.08 355 0.027 0.347 0.893- 127 1.08 356 0.132 0.415 0.924- 128 1.08 357 0.548 0.340 0.943- 133 1.09 358 0.443 0.419 0.932- 132 1.09 359 0.304 0.230 0.932- 134 1.08 360 0.403 0.155 0.946- 135 1.08 361 0.553 0.966 0.992- 141 1.07 362 0.765 0.111 0.915- 142 1.09 363 0.665 0.900 0.953- 144 1.08 364 0.746 0.766 0.090- 149 1.09 365 0.707 0.878 0.040- 148 1.08 366 0.916 0.907 0.936- 150 1.09 367 0.956 0.791 0.988- 151 1.09 368 0.080 0.562 0.978- 156 1.09 369 0.032 0.651 0.065- 155 1.09 370 0.818 0.632 0.968- 157 1.09 371 0.865 0.539 0.887- 158 1.08 372 0.784 0.363 0.897- 162 1.09 373 0.893 0.421 0.957- 161 1.09 374 0.994 0.461 0.747- 163 1.09 375 0.793 0.683 0.159- 166 1.09 376 0.843 0.604 0.137- 166 1.09 377 0.778 0.639 0.075- 166 1.10 378 0.990 0.732 0.112- 167 1.09 379 0.954 0.661 0.168- 167 1.10 380 0.925 0.752 0.179- 167 1.08 381 0.820 0.247 0.448- 172 1.08 382 0.840 0.351 0.527- 171 1.09 383 0.727 0.234 0.698- 173 1.08 384 0.711 0.132 0.620- 174 1.08 385 0.956 0.968 0.509- 179 1.09 386 0.861 0.055 0.554- 178 1.09 387 0.793 0.092 0.332- 180 1.08 388 0.886 0.012 0.289- 181 1.08 389 0.018 0.838 0.164- 187 1.09 390 0.078 0.734 0.411- 188 1.09 391 0.092 0.721 0.176- 190 1.09 392 0.024 0.483 0.314- 195 1.08 393 0.099 0.578 0.373- 194 1.09 394 0.187 0.641 0.164- 196 1.09 395 0.116 0.543 0.104- 197 1.09 396 0.780 0.485 0.263- 202 1.08 397 0.907 0.475 0.275- 201 1.09 398 0.930 0.466 0.042- 203 1.08 399 0.798 0.487 0.027- 204 1.09 400 0.689 0.651 0.332- 208 1.08 401 0.710 0.534 0.268- 207 1.07 402 0.627 0.622 0.066- 209 1.09 403 0.072 0.363 0.220- 212 1.10 404 0.978 0.345 0.198- 212 1.08 405 0.999 0.400 0.273- 212 1.10 406 0.044 0.485 0.057- 213 1.09 407 0.018 0.394 0.062- 213 1.09 408 0.103 0.420 0.098- 213 1.09 409 0.509 0.975 0.375- 218 1.10 410 0.566 0.861 0.346- 217 1.09 411 0.534 0.911 0.118- 219 1.09 412 0.482 0.026 0.147- 220 1.08 413 0.355 0.249 0.456- 225 1.10 414 0.345 0.167 0.355- 224 1.08 415 0.561 0.082 0.396- 226 1.08 416 0.563 0.151 0.507- 227 1.08 417 0.640 0.253 0.697- 233 1.08 418 0.390 0.354 0.738- 234 1.08 419 0.616 0.335 0.804- 236 1.09 420 0.462 0.548 0.615- 241 1.09 421 0.464 0.432 0.676- 240 1.08 422 0.553 0.533 0.870- 242 1.09 423 0.551 0.652 0.806- 243 1.09 424 0.366 0.746 0.455- 248 1.09 425 0.482 0.735 0.522- 247 1.09 426 0.367 0.639 0.704- 249 1.09 427 0.251 0.648 0.634- 250 1.09 428 0.240 0.951 0.468- 254 1.09 429 0.273 0.823 0.432- 253 1.08 430 0.135 0.735 0.604- 255 1.09 431 0.622 0.666 0.645- 258 1.10 432 0.583 0.730 0.583- 258 1.10 433 0.571 0.633 0.569- 258 1.10 434 0.463 0.741 0.746- 259 1.10 435 0.506 0.794 0.677- 259 1.09 436 0.560 0.746 0.740- 259 1.10 437 0.159 0.095 0.836- 264 1.08 438 0.181 0.045 0.712- 263 1.08 439 0.978 0.931 0.728- 265 1.10 440 0.950 0.001 0.839- 266 1.07 441 0.787 0.195 0.086- 271 1.08 442 0.875 0.100 0.104- 270 1.08 443 0.022 0.213 0.962- 272 1.08 444 0.930 0.299 0.932- 273 1.10 445 0.065 0.151 0.498- 484 1.02 446 0.807 0.295 0.994- 274 1.10 447 0.982 0.269 0.519- 7 1.25 448 0.051 0.074 0.373- 8 1.23 449 0.933 0.238 0.178- 5 1.39 9 1.41 450 0.320 0.965 0.994- 22 1.38 21 1.41 451 0.140 0.664 0.924- 31 1.22 452 0.080 0.895 0.842- 30 1.22 453 0.813 0.639 0.423- 53 1.22 454 0.740 0.876 0.479- 54 1.22 455 0.819 0.908 0.192- 51 1.36 55 1.38 456 0.659 0.402 0.348- 68 1.37 67 1.41 457 0.334 0.539 0.345- 77 1.22 458 0.550 0.670 0.378- 76 1.23 459 0.193 0.195 0.437- 99 1.23 460 0.394 0.074 0.533- 100 1.23 461 0.260 0.139 0.776- 97 1.38 101 1.40 462 0.742 0.074 0.720- 114 1.39 113 1.42 463 0.985 0.991 0.964- 275 1.26 464 0.967 0.287 0.749- 122 1.22 465 0.476 0.095 0.004- 145 1.23 466 0.650 0.240 0.892- 146 1.22 467 0.791 0.968 0.943- 143 1.37 147 1.43 468 0.002 0.484 0.889- 160 1.38 159 1.40 469 0.722 0.315 0.767- 169 1.22 470 0.905 0.408 0.616- 168 1.22 471 0.970 0.964 0.242- 191 1.22 472 0.995 0.857 0.471- 192 1.23 473 0.153 0.682 0.304- 193 1.39 189 1.39 474 0.705 0.514 0.127- 206 1.39 205 1.42 475 0.652 0.795 0.322- 215 1.23 476 0.552 0.782 0.088- 214 1.23 477 0.599 0.255 0.551- 237 1.22 478 0.357 0.301 0.586- 238 1.22 479 0.503 0.411 0.818- 235 1.38 239 1.40 480 0.236 0.703 0.502- 252 1.38 251 1.41 481 0.160 0.042 0.584- 261 1.23 482 0.046 0.838 0.682- 260 1.22 483 0.083 0.772 0.880- 30 1.42 32 1.43 31 1.44 484 0.023 0.160 0.464- 445 1.02 8 1.39 7 1.41 485 0.432 0.625 0.354- 76 1.41 78 1.41 77 1.45 486 0.775 0.752 0.474- 44 1.40 54 1.42 53 1.43 487 0.021 0.208 0.833- 123 1.41 124 1.45 122 1.46 488 0.285 0.111 0.471- 90 1.40 100 1.41 99 1.44 489 0.802 0.353 0.672- 170 1.41 169 1.42 168 1.44 490 0.543 0.184 0.937- 145 1.42 136 1.44 146 1.45 491 0.590 0.809 0.210- 215 1.41 216 1.42 214 1.46 492 0.969 0.927 0.367- 182 1.39 192 1.40 191 1.45 493 0.094 0.953 0.646- 262 1.38 261 1.43 260 1.45 494 0.471 0.251 0.551- 228 1.40 238 1.42 237 1.43 495 0.670 0.718 0.809- 46 1.37 496 0.748 0.719 0.900- 46 1.35 497 0.747 0.807 0.821- 46 1.37 498 0.814 0.553 0.768- 45 1.37 499 0.751 0.588 0.863- 45 1.37 500 0.702 0.592 0.755- 45 1.36 501 0.152 0.909 0.206- 92 1.35 502 0.201 0.803 0.187- 92 1.37 503 0.166 0.839 0.300- 92 1.37 504 0.317 0.871 0.133- 91 1.35 505 0.259 0.972 0.161- 91 1.35 506 0.371 0.952 0.199- 91 1.35 507 0.220 0.462 0.984- 138 1.36 508 0.332 0.436 0.016- 138 1.36 509 0.312 0.513 0.929- 138 1.37 510 0.243 0.475 0.818- 137 1.36 511 0.360 0.453 0.810- 137 1.35 512 0.281 0.375 0.766- 137 1.37 513 0.755 0.195 0.371- 184 1.37 514 0.673 0.109 0.372- 184 1.35 515 0.662 0.203 0.443- 184 1.34 516 0.681 0.004 0.464- 183 1.34 517 0.735 0.022 0.569- 183 1.37 518 0.636 0.082 0.541- 183 1.37 519 0.341 0.084 0.247- 230 1.38 520 0.394 0.190 0.251- 230 1.37 521 0.429 0.116 0.168- 230 1.35 522 0.514 0.303 0.138- 229 1.34 523 0.466 0.321 0.241- 229 1.34 524 0.605 0.009 0.329- 218 1.48 525 0.103 0.149 0.998- 276 1.35 526 0.131 0.089 0.099- 276 1.36 527 0.116 0.032 0.997- 276 1.36 528 0.002 0.085 0.133- 268 1.41 529 0.912 0.991 0.064- 275 1.45 530 0.025 0.950 0.077- 275 1.48 LATTYP: Found a simple cubic cell. ALAT = 18.3072193500 Lattice vectors: A1 = ( 18.3072193500, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 18.3072193500, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 18.3072193500) 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 : 6135.7429 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 position of ions in fractional coordinates (direct lattice) 0.958288860 0.168086660 0.356927900 0.940631810 0.229390710 0.398137110 0.901218000 0.287015710 0.367875150 0.941330090 0.163012050 0.283367940 0.916220220 0.227160580 0.251299230 0.890094520 0.286416660 0.292562520 0.980704140 0.224425520 0.467800610 0.014480170 0.125431630 0.396445370 0.008553260 0.237337250 0.165653090 0.062704320 0.215167570 0.214497120 0.135805470 0.219295380 0.194665570 0.029393370 0.271143070 0.101082000 0.102348280 0.277087850 0.082895340 0.157636590 0.247910350 0.127525040 0.236767530 0.249223900 0.103584640 0.257972120 0.176626840 0.066561490 0.298100310 0.127166490 0.106838120 0.323640280 0.061721180 0.079229400 0.243134020 0.155015460 0.994830300 0.260929260 0.085721920 0.968199440 0.298998100 0.036749230 0.012453010 0.271614690 0.909157780 0.980628110 0.295144410 0.837955510 0.000147060 0.251047380 0.776434230 0.992271680 0.203621650 0.917627600 0.946893810 0.164268230 0.854350370 0.933558160 0.184856780 0.784913730 0.955854490 0.286601460 0.265604250 0.169282140 0.249936790 0.311416450 0.050964000 0.103362260 0.846833850 0.882018550 0.135202850 0.730431090 0.921763010 0.018697700 0.746677730 0.843627950 0.963621280 0.797513680 0.828035150 0.895263310 0.775352480 0.805340100 0.004812070 0.673701720 0.825253570 0.934864030 0.652060650 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0.411059950 0.817910500 0.236004760 0.702967020 0.502007590 0.160302000 0.042488280 0.583508870 0.046377730 0.837989450 0.681718940 0.082973430 0.771850880 0.879762110 0.022758500 0.160250860 0.463524540 0.431570330 0.624943550 0.353552680 0.775009740 0.752478710 0.473704350 0.020793910 0.208046160 0.833393580 0.285285360 0.110911260 0.471122790 0.801701230 0.353402540 0.672129960 0.542864000 0.183533530 0.937043020 0.590292910 0.809105320 0.210077110 0.968780480 0.927493640 0.366912070 0.093886440 0.953263370 0.645560240 0.470803140 0.251481300 0.550774140 0.669983310 0.717862770 0.808969210 0.748488920 0.719380630 0.899524130 0.746922690 0.806886330 0.820969260 0.814273710 0.553215440 0.767863170 0.751286320 0.588312940 0.862721550 0.702394220 0.591820440 0.754867960 0.152475610 0.909380780 0.206343800 0.200908270 0.803486660 0.187269340 0.165999080 0.839354750 0.300207420 0.316812080 0.870765610 0.133132060 0.259135540 0.971515750 0.161407730 0.371235510 0.952001690 0.199041580 0.219653910 0.461702320 0.983823800 0.331533650 0.436449740 0.016160450 0.312416190 0.512590620 0.929234440 0.242525860 0.474799650 0.817916950 0.359864950 0.452958470 0.810204100 0.281195430 0.375103340 0.766083970 0.754955670 0.195061210 0.370541670 0.672953530 0.108900370 0.371746020 0.661536440 0.203190860 0.443191490 0.681182900 0.004314500 0.463997450 0.735016760 0.021735610 0.569042590 0.636296780 0.081545620 0.541262640 0.341277900 0.083844820 0.246951500 0.393992950 0.190231270 0.251211860 0.429117890 0.116231200 0.168248750 0.513607830 0.303146260 0.138085080 0.466010630 0.321498550 0.241338740 0.605463470 0.008616720 0.329243970 0.102714710 0.148560810 0.997552870 0.131091670 0.089420270 0.098942650 0.116327320 0.032137460 0.996895120 0.001596860 0.085160230 0.133405570 0.911642260 0.990827180 0.063968200 0.025409680 0.949989030 0.076715730 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 348 349 349 350 350 351 351 352 352 353 353 354 354 355 355 356 356 357 357 358 358 359 359 360 360 361 361 362 362 363 363 364 364 365 365 366 366 367 367 368 368 369 369 370 370 371 371 372 372 373 373 374 374 375 375 376 376 377 377 378 378 379 379 380 380 381 381 382 382 383 383 384 384 385 385 386 386 387 387 388 388 389 389 390 390 391 391 392 392 393 393 394 394 395 395 396 396 397 397 398 398 399 399 400 400 401 401 402 402 403 403 404 404 405 405 406 406 407 407 408 408 409 409 410 410 411 411 412 412 413 413 414 414 415 415 416 416 417 417 418 418 419 419 420 420 421 421 422 422 423 423 424 424 425 425 426 426 427 427 428 428 429 429 430 430 431 431 432 432 433 433 434 434 435 435 436 436 437 437 438 438 439 439 440 440 441 441 442 442 443 443 444 444 445 445 446 446 447 447 448 448 449 449 450 450 451 451 452 452 453 453 454 454 455 455 456 456 457 457 458 458 459 459 460 460 461 461 462 462 463 463 464 464 465 465 466 466 467 467 468 468 469 469 470 470 471 471 472 472 473 473 474 474 475 475 476 476 477 477 478 478 479 479 480 480 481 481 482 482 483 483 484 484 485 485 486 486 487 487 488 488 489 489 490 490 491 491 492 492 493 493 494 494 495 495 496 496 497 497 498 498 499 499 500 500 501 501 502 502 503 503 504 504 505 505 506 506 507 507 508 508 509 509 510 510 511 511 512 512 513 513 514 514 515 515 516 516 517 517 518 518 519 519 520 520 521 521 522 522 523 523 524 524 525 525 526 526 527 527 528 528 529 529 530 530 ---------------------------------------------------------------------------------------- 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) 0.027311630 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.027311630 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.027311630 0.000000000 0.000000000 0.500000000 Length of vectors 0.027311630 0.027311630 0.027311630 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 0.027312 0.000000 0.000000 1.000000 0.000000 0.027312 0.000000 1.000000 0.000000 0.000000 0.027312 1.000000 0.027312 0.027312 0.000000 1.000000 0.000000 0.027312 0.027312 1.000000 0.027312 0.000000 0.027312 1.000000 0.027312 0.027312 0.027312 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 = 3501. Now, NBANDS = 3504. | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 3504 number of dos NEDOS = 3000 number of ions NIONS = 530 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 5824 max aug-charges IRDMAX= 3853 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 = 276 170 36 12 36 NGX,Y,Z is equivalent to a cutoff of 10.90, 10.90, 10.90 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.79, 21.79, 21.79 a.u. SYSTEM = Optical_BPADA6FPDA_6_geofrom1019 POSCAR = Optical_BPADA6FPDA_6_geofrom1019 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. 29.85 29.85 29.85*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 ROPT = -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= -0.766E-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 16.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 1.00 6.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.73 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 1802.0000 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 = 0.71E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.58 78.12 Fermi-wavevector in a.u.,A,eV,Ry = 1.088188 2.056378 16.111389 1.184154 Thomas-Fermi vector in A = 2.224364 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 2603 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 : 6135.74 direct lattice vectors reciprocal lattice vectors 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 0.000000000 0.000000000 0.000000000 18.307219350 0.000000000 0.000000000 0.054623260 length of vectors 18.307219350 18.307219350 18.307219350 0.054623260 0.054623260 0.054623260 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02731163 0.00000000 0.00000000 0.125 0.00000000 0.02731163 0.00000000 0.125 0.00000000 0.00000000 0.02731163 0.125 0.02731163 0.02731163 0.00000000 0.125 0.00000000 0.02731163 0.02731163 0.125 0.02731163 0.00000000 0.02731163 0.125 0.02731163 0.02731163 0.02731163 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) 0.95828886 0.16808666 0.35692790 0.94063181 0.22939071 0.39813711 0.90121800 0.28701571 0.36787515 0.94133009 0.16301205 0.28336794 0.91622022 0.22716058 0.25129923 0.89009452 0.28641666 0.29256252 0.98070414 0.22442552 0.46780061 0.01448017 0.12543163 0.39644537 0.00855326 0.23733725 0.16565309 0.06270432 0.21516757 0.21449712 0.13580547 0.21929538 0.19466557 0.02939337 0.27114307 0.10108200 0.10234828 0.27708785 0.08289534 0.15763659 0.24791035 0.12752504 0.23676753 0.24922390 0.10358464 0.25797212 0.17662684 0.06656149 0.29810031 0.12716649 0.10683812 0.32364028 0.06172118 0.07922940 0.24313402 0.15501546 0.99483030 0.26092926 0.08572192 0.96819944 0.29899810 0.03674923 0.01245301 0.27161469 0.90915778 0.98062811 0.29514441 0.83795551 0.00014706 0.25104738 0.77643423 0.99227168 0.20362165 0.91762760 0.94689381 0.16426823 0.85435037 0.93355816 0.18485678 0.78491373 0.95585449 0.28660146 0.26560425 0.16928214 0.24993679 0.31141645 0.05096400 0.10336226 0.84683385 0.88201855 0.13520285 0.73043109 0.92176301 0.01869770 0.74667773 0.84362795 0.96362128 0.79751368 0.82803515 0.89526331 0.77535248 0.80534010 0.00481207 0.67370172 0.82525357 0.93486403 0.65206065 0.80183321 0.87622532 0.70160843 0.79700053 0.79437146 0.68522071 0.77827523 0.78360582 0.70254052 0.69738933 0.77407449 0.77443267 0.67380330 0.76847728 0.79181041 0.60056353 0.78684743 0.64750749 0.64448888 0.78081289 0.66339796 0.57095743 0.77294782 0.73588404 0.54832476 0.76573614 0.60476486 0.79123611 0.74093771 0.73254975 0.82715779 0.79291471 0.82288958 0.37135154 0.81235090 0.75165384 0.35377724 0.83051593 0.73433257 0.28259558 0.79390299 0.88071555 0.32330243 0.81184292 0.86317136 0.25101264 0.82615067 0.79051480 0.23237423 0.80209464 0.70506276 0.41782231 0.76635266 0.82459286 0.44655024 0.78158579 0.97287339 0.18208255 0.77987586 0.99966309 0.11140492 0.74561652 0.06542288 0.09526971 0.74733732 0.01261057 0.23640165 0.71731294 0.07991730 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5.39438438 18.20637586 17.97682457 4.91938106 9.50876918 0.93603879 1.35841343 6.82360794 17.07657530 4.35203722 3.26055275 5.86055209 17.66801858 18.19743169 2.55489420 12.15327082 16.91398705 1.45825515 16.38250724 15.42284811 14.88063404 11.70330060 7.74610195 13.55636503 16.04550886 8.77427805 14.99043323 16.62506471 3.51777394 12.05650032 7.35696480 6.36192459 6.11377243 9.87384040 6.30984384 10.06983181 12.26293655 6.92578347 3.53773412 3.57306613 8.00110340 7.20510019 1.34921991 9.75392573 4.75276376 2.53646378 14.20123830 13.58520623 1.34792724 13.18811385 18.03989221 18.14179715 17.64965662 17.69495966 5.25146248 13.70634363 8.71337341 1.73462899 0.07753437 11.89781462 4.39953713 16.32726557 14.48220945 17.71228433 17.27015583 0.03430846 8.86073517 16.26750311 13.22646308 5.77054703 14.03880292 16.55970775 7.47445303 11.28460735 17.76409889 17.65549845 4.42492027 18.20787687 15.69671001 8.62969953 2.79287982 12.48967091 5.55880646 12.90283703 9.40159121 2.31749131 11.94121445 14.55495904 5.89863880 10.11049032 14.31756237 1.61636728 10.96865001 4.67671521 10.08344579 6.53676055 5.50152757 10.71893734 9.20847202 7.52536467 14.97366693 4.32059091 12.86937143 9.19036307 2.93468388 0.77784226 10.68242488 0.84904728 15.34125667 12.48037817 1.51901278 14.13044337 16.10599792 0.41664485 2.93374765 8.48584543 7.90085270 11.44097865 6.47256646 14.18827331 13.77579280 8.67220944 0.38067867 3.80874669 15.25711907 5.22278166 2.03047677 8.62494826 14.67692027 6.46981782 12.30483061 9.93833033 3.35998859 17.15465211 10.80662178 14.81246857 3.84592773 17.73567675 16.97982951 6.71713975 1.71879965 17.45160161 11.81841292 8.61909635 4.60392332 10.08314299 12.26553142 13.14207119 14.80997677 13.70275084 13.16985899 16.46778556 13.67407752 14.77184503 15.02966432 14.90708742 10.12783641 14.05743948 13.75396345 10.77037404 15.79403265 12.85888506 10.83458661 13.81953332 2.79140444 16.64823341 3.77758121 3.67807177 14.70960653 3.42838088 3.03898157 15.36625152 5.49596309 5.79994824 15.94129702 2.43727782 4.74405117 17.78575194 2.95492672 6.79628991 17.42850376 3.64389786 4.02125231 8.45248565 18.01107811 6.06945925 7.99018113 0.29585290 5.71947172 9.38410892 17.01169872 4.43997412 8.69226134 14.97378501 6.58812658 8.29241007 14.83258418 5.14790642 6.86709912 14.02486728 13.82113905 3.57102836 6.78358763 12.31990789 1.99366296 6.80563593 12.11089272 3.71985964 8.11360382 12.47056477 0.07898650 8.49450309 13.45611305 0.39791858 10.41758751 11.64882472 1.49287355 9.90901388 6.24784937 1.53496551 4.52099528 7.21291536 3.48260559 4.59899062 7.85595534 2.12787007 3.08016677 9.40273120 5.54976508 2.52795385 8.53135882 5.88574448 4.41824125 11.08435255 0.15774818 6.02754158 1.88042073 2.71973534 18.26241920 2.39992396 1.63703650 1.81136480 2.12962976 0.58834753 18.25037763 0.02923407 1.55904701 2.44228503 16.68963482 18.13929052 1.17107987 0.46518059 17.39165755 1.40445170 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 111539 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 111548 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 111548 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 111548 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 111316 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 111316 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 111316 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 111688 maximum and minimum number of plane-waves per node : 111688 111316 maximum number of plane-waves: 111688 maximum index in each direction: IXMAX= 29 IYMAX= 29 IZMAX= 29 IXMIN= -30 IYMIN= -30 IZMIN= -30 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 13618123. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 173202. kBytes fftplans : 123807. kBytes grid : 347673. kBytes one-center: 1628. kBytes wavefun : 12941813. kBytes initial charge density was supplied: number of electron 1802.0000118 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 5621 Maximum index for augmentation-charges 906 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.097 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 56080 total energy-change (2. order) : 0.6059968E+04 (-0.5858537E+05) number of electron 1802.0000118 magnetization augmentation part 1802.0000118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.99115763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08409272 PAW double counting = 167072.37350099 -167534.52541891 entropy T*S EENTRO = -0.00011480 eigenvalues EBANDS = -6728.12437918 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6059.96837409 eV energy without entropy = 6059.96848889 energy(sigma->0) = 6059.96843149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 67512 total energy-change (2. order) :-0.9193721E+04 (-0.8695557E+04) number of electron 1802.0000118 magnetization augmentation part 1802.0000118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.99115763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08409272 PAW double counting = 167072.37350099 -167534.52541891 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -15921.84557579 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3133.75270772 eV energy without entropy = -3133.75270772 energy(sigma->0) = -3133.75270772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 65808 total energy-change (2. order) :-0.4213885E+03 (-0.4138849E+03) number of electron 1802.0000118 magnetization augmentation part 1802.0000118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.99115763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08409272 PAW double counting = 167072.37350099 -167534.52541891 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16343.23402845 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3555.14116037 eV energy without entropy = -3555.14116037 energy(sigma->0) = -3555.14116037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 64936 total energy-change (2. order) :-0.3584397E+01 (-0.3583083E+01) number of electron 1802.0000118 magnetization augmentation part 1802.0000118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.99115763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08409272 PAW double counting = 167072.37350099 -167534.52541891 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16346.81842504 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.72555697 eV energy without entropy = -3558.72555697 energy(sigma->0) = -3558.72555697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 65768 total energy-change (2. order) :-0.2780624E-01 (-0.2780569E-01) number of electron 1802.0000118 magnetization augmentation part 1802.0000118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.99115763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08409272 PAW double counting = 167072.37350099 -167534.52541891 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16346.84623128 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.75336321 eV energy without entropy = -3558.75336321 energy(sigma->0) = -3558.75336321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 65072 total energy-change (2. order) :-0.3341494E-03 (-0.3341463E-03) number of electron 1802.0000118 magnetization augmentation part 1802.0000118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.99115763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08409272 PAW double counting = 167072.37350099 -167534.52541891 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16346.84656543 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.75369736 eV energy without entropy = -3558.75369736 energy(sigma->0) = -3558.75369736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 59752 total energy-change (2. order) :-0.5212278E-05 (-0.5212234E-05) number of electron 1802.0000118 magnetization augmentation part 1802.0000118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2372.37137834 Ewald energy TEWEN = 10785.93455319 -Hartree energ DENC = -92015.99115763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 6904.08409272 PAW double counting = 167072.37350099 -167534.52541891 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16346.84657064 atomic energy EATOM = 85203.84591938 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3558.75370257 eV energy without entropy = -3558.75370257 energy(sigma->0) = -3558.75370257 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -54.8134 2 -54.7403 3 -54.7926 4 -54.6401 5 -56.0062 6 -54.6939 7 -56.8496 8 -56.9464 9 -55.5300 10 -53.9192 11 -53.9070 12 -53.9553 13 -53.9410 14 -54.0698 15 -54.2308 16 -53.9923 17 -53.5918 18 -53.7806 19 -53.9343 20 -54.0935 21 -55.4075 22 -56.1205 23 -54.5585 24 -54.7072 25 -54.5695 26 -54.7884 27 -54.7477 28 -53.3964 29 -53.3634 30 -57.0139 31 -57.1382 32 -55.4099 33 -54.0722 34 -54.1993 35 -54.2291 36 -54.3499 37 -54.8753 38 -56.3483 39 -54.8020 40 -54.2521 41 -54.0680 42 -54.2403 43 -54.0544 44 -55.3475 45 -60.5427 46 -60.5621 47 -54.7481 48 -54.7037 49 -54.6791 50 -54.5782 51 -56.1005 52 -54.4099 53 -57.0697 54 -56.9277 55 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0.202905 4.75276 2.53646 14.20124 0.153075 0.075557 -0.170984 13.58521 1.34793 13.18811 0.024786 0.082590 0.080245 18.03989 18.14180 17.64966 0.010960 0.121185 0.145407 17.69496 5.25146 13.70634 -0.063283 -0.109264 -0.133150 8.71337 1.73463 0.07753 0.206288 0.061102 -0.095718 11.89781 4.39954 16.32727 -0.063489 -0.189632 0.005376 14.48221 17.71228 17.27016 -0.090313 -0.079229 -0.003872 0.03431 8.86074 16.26750 0.056600 0.139177 0.065442 13.22646 5.77055 14.03880 -0.450764 -0.073491 0.182510 16.55971 7.47445 11.28461 0.013244 0.085354 -0.053114 17.76410 17.65550 4.42492 0.081663 -0.219008 0.328820 18.20788 15.69671 8.62970 -0.041522 -0.024241 -0.003101 2.79288 12.48967 5.55881 -0.004757 -0.037180 0.030581 12.90284 9.40159 2.31749 0.023331 -0.002591 0.018210 11.94121 14.55496 5.89864 -0.081113 -0.234086 -0.323531 10.11049 14.31756 1.61637 0.241787 -0.053423 0.396798 10.96865 4.67672 10.08345 -0.293566 0.104928 0.263530 6.53676 5.50153 10.71894 0.197847 -0.014394 0.029893 9.20847 7.52536 14.97367 0.002531 0.268683 -0.089699 4.32059 12.86937 9.19036 -0.000847 -0.171653 -0.120353 2.93468 0.77784 10.68242 0.028041 -0.064404 -0.238696 0.84905 15.34126 12.48038 0.027861 0.035023 -0.023724 1.51901 14.13044 16.10600 0.091062 -0.109107 0.021229 0.41664 2.93375 8.48585 -0.094943 0.098539 0.076893 7.90085 11.44098 6.47257 0.247930 0.023248 0.035531 14.18827 13.77579 8.67221 0.053528 0.001535 0.084551 0.38068 3.80875 15.25712 -0.135605 -0.018622 -0.032225 5.22278 2.03048 8.62495 -0.174223 0.028978 -0.058381 14.67692 6.46982 12.30483 -0.031222 -0.025799 -0.114712 9.93833 3.35999 17.15465 0.055577 0.029204 0.054357 10.80662 14.81247 3.84593 -0.323409 0.084373 -0.352912 17.73568 16.97983 6.71714 -0.000785 -0.023892 -0.298349 1.71880 17.45160 11.81841 0.075049 -0.007531 -0.036490 8.61910 4.60392 10.08314 0.293130 -0.107069 -0.004407 12.26553 13.14207 14.80998 -0.012737 -0.010622 0.107140 13.70275 13.16986 16.46779 0.062629 -0.037033 0.020495 13.67408 14.77185 15.02966 0.002073 -0.071952 0.024073 14.90709 10.12784 14.05744 0.066702 0.065863 0.024706 13.75396 10.77037 15.79403 0.072534 -0.010247 -0.107692 12.85889 10.83459 13.81953 0.050739 -0.060771 0.056814 2.79140 16.64823 3.77758 -0.002077 0.134515 -0.126385 3.67807 14.70961 3.42838 -0.117918 0.014486 0.150824 3.03898 15.36625 5.49596 -0.006935 0.223745 -0.049711 5.79995 15.94130 2.43728 0.062644 -0.170407 0.019613 4.74405 17.78575 2.95493 0.064831 -0.029226 0.038293 6.79629 17.42850 3.64390 0.096767 0.004533 0.135010 4.02125 8.45249 18.01108 -0.024245 0.059557 0.030259 6.06946 7.99018 0.29585 -0.060472 -0.112635 0.081195 5.71947 9.38411 17.01170 -0.015911 -0.087075 -0.031536 4.43997 8.69226 14.97379 -0.135967 -0.037876 -0.108108 6.58813 8.29241 14.83258 0.006829 0.132882 -0.013954 5.14791 6.86710 14.02487 0.141564 -0.023050 0.056458 13.82114 3.57103 6.78359 -0.055545 -0.008177 -0.073402 12.31991 1.99366 6.80564 -0.079596 0.029300 0.004148 12.11089 3.71986 8.11360 -0.224404 -0.000515 -0.039238 12.47056 0.07899 8.49450 0.042054 0.064440 -0.112036 13.45611 0.39792 10.41759 0.016048 0.023281 -0.105059 11.64882 1.49287 9.90901 -0.094444 0.049823 0.023056 6.24785 1.53497 4.52100 -0.127084 0.004091 -0.053225 7.21292 3.48261 4.59899 0.190520 -0.077686 -0.009363 7.85596 2.12787 3.08017 0.053981 -0.013049 -0.032098 9.40273 5.54977 2.52795 -0.046735 0.149579 0.076380 8.53136 5.88574 4.41824 0.030046 0.073212 -0.206269 11.08435 0.15775 6.02754 -0.124789 -0.370389 0.006116 1.88042 2.71974 18.26242 0.105730 0.420001 -0.167598 2.39992 1.63704 1.81136 -0.286605 0.102252 -0.110760 2.12963 0.58835 18.25038 -0.179876 0.045060 0.053244 0.02923 1.55905 2.44229 0.047015 -0.154123 0.031905 16.68963 18.13929 1.17108 0.237816 -0.014319 0.071861 0.46518 17.39166 1.40445 -0.034468 0.367897 -0.306874 ----------------------------------------------------------------------------------- total drift: 0.003750 0.014584 0.028975 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3558.7537025741 eV energy without entropy= -3558.7537025741 energy(sigma->0) = -3558.75370257 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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) -------------------------------------------------------------------------------------- 287.445 0.000 -3.113 -0.000 0.640 0.001 -3.113 0.000 290.517 0.000 0.098 0.000 0.640 -0.001 0.098 -0.000 288.037 0.000 -------------------------------------------------------------------------------------- sumrule: sum of plasma frequencies squared should yield (valence only): 404.959 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 0.23475 0.00720 0.00832 0.01193 -0.00210 0.00348 -0.00101 0.46951 0.01663 0.01898 0.03777 -0.00481 0.01056 -0.00316 0.70426 0.03859 0.04466 0.19154 -0.01007 0.04905 -0.01336 0.93901 0.08282 0.06170 0.10720 -0.01929 0.02328 -0.01662 1.17376 0.19752 0.10901 0.08696 -0.03252 0.03996 0.00143 1.40852 0.30998 0.22570 0.16353 -0.11481 0.10765 -0.06678 1.64327 0.28859 0.79020 0.32005 -0.32567 0.39033 -0.18983 1.87802 0.34116 0.73634 0.41268 -0.30209 0.37528 -0.18686 2.11277 0.39831 0.66097 0.68054 -0.19374 0.29456 -0.18396 2.34753 0.36922 0.71520 0.59245 -0.13883 0.24627 -0.06510 2.58228 0.54597 0.80685 0.65075 -0.15748 0.17201 -0.01320 2.81703 0.86632 1.01397 1.07521 -0.14618 0.21290 0.18661 3.05178 1.50436 1.49252 1.75137 -0.16798 0.14859 0.45146 3.28654 1.67848 2.20009 2.00553 -0.29493 0.47543 0.20627 3.52129 1.81218 2.34594 1.74773 -0.55505 0.28857 -0.04577 3.75604 1.86484 2.10598 2.14476 -0.37867 0.19467 0.02326 3.99079 1.93936 1.90393 1.94395 -0.24230 0.14390 0.11186 4.22555 2.29360 2.29183 1.93390 -0.24680 -0.05414 0.01985 4.46030 2.61916 3.42341 2.35931 -0.30076 -0.19885 0.02913 4.69505 2.88715 2.95384 2.41058 -0.34549 -0.11977 0.16213 4.92981 2.58301 2.68687 2.42520 -0.20019 -0.01128 0.13351 5.16456 2.09497 2.38848 2.07710 -0.08102 -0.13206 0.05835 5.39931 1.56798 1.74328 1.51700 -0.13478 -0.04564 0.17955 5.63406 1.09772 1.24825 1.13772 -0.11677 0.00127 0.07711 5.86882 0.85279 0.94009 0.92861 -0.08034 -0.03483 -0.00657 6.10357 0.68904 0.77162 0.72268 -0.06209 -0.01469 0.01067 6.33832 0.71636 0.78063 0.67863 -0.06895 -0.00984 0.01130 6.57307 0.73789 0.77913 0.76918 -0.06499 -0.00032 0.01513 6.80783 0.69894 0.71037 0.73086 -0.03866 -0.01682 0.01574 7.04258 0.68135 0.72865 0.67415 -0.02395 -0.04209 -0.00620 7.27733 0.73608 0.81881 0.72580 0.00073 -0.08111 -0.01070 7.51208 0.71471 0.78746 0.73609 0.02979 -0.04747 -0.01824 7.74684 0.67762 0.76059 0.72546 -0.00368 -0.01350 -0.01986 7.98159 0.68661 0.75219 0.73262 -0.00831 -0.01645 -0.00855 8.21634 0.71097 0.77608 0.73758 0.00156 -0.02717 0.01057 8.45110 0.76253 0.80613 0.77345 0.01556 -0.02023 0.00650 8.68585 0.82675 0.83531 0.81581 0.00385 -0.01015 -0.01221 8.92060 0.89473 0.88381 0.90151 0.00218 -0.01833 -0.01522 9.15535 0.96992 0.95668 1.00022 -0.01513 -0.01229 -0.01757 9.39011 1.07790 1.05209 1.09235 -0.02468 -0.01009 -0.03199 9.62486 1.19602 1.19839 1.21045 -0.01362 -0.01117 -0.03035 9.85961 1.30503 1.33637 1.35036 0.00503 -0.01821 -0.03763 10.09436 1.43367 1.44989 1.49094 0.04267 -0.03212 -0.02675 10.32912 1.57536 1.58861 1.63086 0.04478 -0.04030 -0.01688 10.56387 1.73466 1.70385 1.75541 0.03028 -0.05908 -0.01666 10.79862 1.83131 1.79532 1.86011 0.01945 -0.06959 -0.01803 11.03337 1.94479 1.85790 1.94227 0.02665 -0.06816 -0.00832 11.26813 2.03251 1.94939 1.99687 0.03795 -0.06631 -0.01462 11.50288 2.11102 2.06726 2.05730 0.04573 -0.07006 -0.00870 11.73763 2.20197 2.17925 2.11283 0.04847 -0.06564 -0.01911 11.97238 2.28347 2.21658 2.14688 0.02136 -0.05489 -0.01295 12.20714 2.32008 2.25731 2.16429 -0.00078 -0.05082 0.01400 12.44189 2.33409 2.32290 2.20161 -0.02064 -0.03129 0.02031 12.67664 2.33993 2.37780 2.23341 -0.04538 0.00474 0.01804 12.91140 2.34357 2.43048 2.28725 -0.05079 0.04640 0.00915 13.14615 2.35612 2.48335 2.33617 -0.05456 0.06944 -0.00044 13.38090 2.44310 2.52835 2.46292 -0.02691 0.06323 -0.03157 13.61565 2.48733 2.55715 2.47439 -0.02200 0.06573 0.02158 13.85041 2.36785 2.42835 2.38790 -0.05979 0.05094 0.03214 14.08516 2.30871 2.34710 2.30864 -0.05008 0.03310 0.01735 14.31991 2.24406 2.29056 2.27495 -0.02671 0.03011 0.01155 14.55466 2.18876 2.21393 2.21073 -0.03208 0.02022 0.01890 14.78942 2.11888 2.13271 2.10422 -0.02884 0.02466 0.01432 15.02417 2.02902 2.03491 1.97656 -0.05083 0.02420 0.01968 15.25892 1.91777 1.93715 1.88379 -0.05656 0.00890 0.01310 15.49367 1.82188 1.84640 1.80253 -0.05809 0.00238 0.01781 15.72843 1.73479 1.74951 1.71897 -0.04805 0.00181 0.01789 15.96318 1.65695 1.68937 1.64511 -0.03803 -0.00450 0.01680 16.19793 1.58066 1.62913 1.57635 -0.04236 -0.00061 0.01798 16.43269 1.49492 1.55093 1.51022 -0.05036 0.00148 0.02890 16.66744 1.42881 1.48886 1.44702 -0.05829 0.00247 0.03839 16.90219 1.37688 1.42764 1.38928 -0.05395 0.00688 0.03612 17.13694 1.32303 1.36212 1.31817 -0.06066 0.00291 0.02722 17.37170 1.27969 1.29827 1.25013 -0.05779 -0.00115 0.01948 17.60645 1.22127 1.23414 1.19954 -0.05735 -0.00593 0.01768 17.84120 1.16297 1.17182 1.15388 -0.05114 -0.01109 0.01726 18.07595 1.10805 1.11289 1.11260 -0.04706 -0.00685 0.01877 18.31071 1.05277 1.06496 1.07569 -0.04362 -0.00361 0.01744 18.54546 1.00469 1.02139 1.04154 -0.03321 -0.00009 0.01862 18.78021 0.95621 0.98208 0.99453 -0.02352 0.00359 0.02039 19.01496 0.90363 0.94558 0.94960 -0.02143 0.00609 0.01763 19.24972 0.86142 0.90167 0.90324 -0.02516 0.00485 0.01158 19.48447 0.82033 0.85983 0.85749 -0.02448 0.00891 0.00605 19.71922 0.78321 0.81909 0.81750 -0.02560 0.00758 0.00550 19.95397 0.74989 0.78346 0.78457 -0.02050 0.00647 0.00436 20.18873 0.71875 0.74878 0.74911 -0.01673 0.00546 0.00219 20.42348 0.69420 0.71636 0.71185 -0.01400 0.00384 0.00178 20.65823 0.66543 0.68342 0.68486 -0.00874 0.00153 0.00064 20.89299 0.64217 0.65488 0.66106 -0.00451 -0.00046 -0.00003 21.12774 0.62111 0.62860 0.64089 -0.00148 -0.00171 -0.00211 21.36249 0.60418 0.60513 0.62259 0.00245 -0.00343 -0.00267 21.59724 0.58567 0.58669 0.60414 0.00401 -0.00452 -0.00280 21.83200 0.56724 0.56856 0.58516 0.00671 -0.00583 -0.00481 22.06675 0.55105 0.55291 0.56860 0.00892 -0.00861 -0.00421 22.30150 0.53515 0.53355 0.55571 0.00930 -0.00981 -0.00759 22.53625 0.52233 0.51600 0.53968 0.00892 -0.00635 -0.00950 22.77101 0.50961 0.50010 0.52053 0.00823 -0.00610 -0.00993 23.00576 0.49811 0.48773 0.50917 0.00756 -0.00557 -0.00956 23.24051 0.48843 0.47685 0.49659 0.00864 -0.00601 -0.00903 23.47526 0.47623 0.46599 0.48314 0.00992 -0.00596 -0.00862 23.71002 0.46270 0.45722 0.47360 0.01030 -0.00509 -0.00769 23.94477 0.44869 0.44688 0.45978 0.01061 -0.00290 -0.00717 24.17952 0.43955 0.43481 0.44636 0.01138 -0.00217 -0.00676 24.41428 0.43027 0.42328 0.43525 0.01274 -0.00236 -0.00528 24.64903 0.41990 0.41041 0.42187 0.01244 -0.00176 -0.00319 24.88378 0.41023 0.40142 0.40987 0.01113 -0.00056 -0.00340 25.11853 0.40335 0.39449 0.40057 0.01183 0.00042 -0.00314 25.35329 0.39216 0.38485 0.39233 0.01125 -0.00046 -0.00316 25.58804 0.38237 0.37412 0.38308 0.01181 0.00147 -0.00307 25.82279 0.37185 0.36504 0.37345 0.01146 0.00258 -0.00345 26.05754 0.36197 0.35462 0.36547 0.01118 0.00354 -0.00421 26.29230 0.35332 0.34425 0.35655 0.01139 0.00261 -0.00417 26.52705 0.34433 0.33444 0.34822 0.01160 0.00316 -0.00393 26.76180 0.33665 0.32486 0.33767 0.01143 0.00393 -0.00330 26.99655 0.32770 0.31645 0.32792 0.01094 0.00375 -0.00280 27.23131 0.32099 0.30776 0.31999 0.01176 0.00299 -0.00312 27.46606 0.31390 0.30093 0.31313 0.01252 0.00251 -0.00365 27.70081 0.30817 0.29307 0.30627 0.01238 0.00210 -0.00369 27.93556 0.30173 0.28681 0.29932 0.01137 0.00257 -0.00342 28.17032 0.29439 0.28024 0.29319 0.01200 0.00177 -0.00376 28.40507 0.28884 0.27404 0.28740 0.01218 0.00103 -0.00478 28.63982 0.28330 0.26769 0.28141 0.01229 0.00105 -0.00555 28.87458 0.27590 0.26276 0.27488 0.01221 0.00025 -0.00622 29.10933 0.27019 0.25796 0.26945 0.01215 0.00049 -0.00591 29.34408 0.26552 0.25208 0.26388 0.01168 0.00047 -0.00516 29.57883 0.26076 0.24655 0.25911 0.01114 0.00033 -0.00428 29.81359 0.25645 0.24197 0.25509 0.01135 -0.00004 -0.00449 30.04834 0.25162 0.23789 0.25016 0.01172 0.00008 -0.00441 30.28309 0.24540 0.23207 0.24545 0.01177 0.00032 -0.00381 30.51784 0.24088 0.22619 0.23998 0.01212 0.00028 -0.00379 30.75260 0.23435 0.21999 0.23399 0.01129 -0.00054 -0.00384 30.98735 0.22712 0.21347 0.22669 0.01159 0.00018 -0.00329 31.22210 0.22016 0.20741 0.21959 0.01062 0.00016 -0.00300 31.45685 0.21349 0.20052 0.21228 0.01050 -0.00034 -0.00358 31.69161 0.20629 0.19340 0.20494 0.01073 -0.00062 -0.00379 31.92636 0.19966 0.18708 0.19909 0.01016 -0.00065 -0.00392 32.16111 0.19362 0.18169 0.19305 0.00958 -0.00086 -0.00313 32.39587 0.18783 0.17698 0.18732 0.00969 -0.00149 -0.00213 32.63062 0.18179 0.17125 0.18065 0.00942 -0.00145 -0.00157 32.86537 0.17453 0.16479 0.17414 0.00884 -0.00129 -0.00145 33.10012 0.16893 0.15856 0.16725 0.00859 -0.00144 -0.00177 33.33488 0.16243 0.15202 0.16083 0.00794 -0.00123 -0.00153 33.56963 0.15658 0.14616 0.15490 0.00695 -0.00134 -0.00153 33.80438 0.14996 0.13917 0.14854 0.00597 -0.00100 -0.00099 34.03913 0.14340 0.13328 0.14223 0.00475 -0.00148 -0.00119 34.27389 0.13597 0.12712 0.13542 0.00428 -0.00122 -0.00105 34.50864 0.12817 0.12049 0.12866 0.00319 -0.00073 -0.00137 34.74339 0.12032 0.11355 0.12064 0.00270 -0.00058 -0.00104 34.97814 0.11158 0.10684 0.11291 0.00254 -0.00062 -0.00073 35.21290 0.10343 0.09988 0.10546 0.00177 0.00004 -0.00078 35.44765 0.09607 0.09360 0.09794 0.00147 0.00030 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67.37401 0.00023 0.00023 0.00023 -0.00000 -0.00000 0.00000 67.60876 0.00023 0.00023 0.00023 -0.00000 -0.00000 0.00000 67.84351 0.00023 0.00023 0.00023 -0.00000 -0.00000 0.00000 68.07827 0.00022 0.00023 0.00022 -0.00000 -0.00000 0.00000 68.31302 0.00022 0.00022 0.00022 -0.00000 -0.00000 0.00000 68.54777 0.00022 0.00022 0.00022 -0.00000 -0.00000 0.00000 68.78253 0.00022 0.00022 0.00022 -0.00000 -0.00000 0.00000 69.01728 0.00021 0.00022 0.00021 -0.00000 -0.00000 0.00000 69.25203 0.00021 0.00021 0.00021 -0.00000 -0.00000 0.00000 69.48678 0.00021 0.00021 0.00021 -0.00000 -0.00000 0.00000 69.72154 0.00021 0.00021 0.00021 -0.00000 -0.00000 0.00000 69.95629 0.00020 0.00021 0.00020 -0.00000 -0.00000 0.00000 70.19104 0.00020 0.00020 0.00020 -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 3.33951 3.58238 3.40870 -0.24781 0.18764 -0.00095 0.23475 3.34767 3.59185 3.42139 -0.25026 0.19149 -0.00230 0.46951 3.37417 3.62224 3.46798 -0.25804 0.20508 -0.00657 0.70426 3.42637 3.67454 3.49493 -0.27292 0.21521 -0.01377 0.93901 3.48492 3.74047 3.40170 -0.29259 0.21060 0.00211 1.17376 3.56903 3.86295 3.51634 -0.34703 0.26243 -0.02007 1.40852 3.46876 4.06580 3.65013 -0.39112 0.35817 -0.10859 1.64327 3.54541 4.27197 3.77423 -0.42903 0.41240 -0.05721 1.87802 3.55154 3.64395 3.74715 -0.11176 0.01376 0.10006 2.11277 3.60259 3.84886 3.83334 -0.12621 0.09122 0.19007 2.34753 3.75171 3.85450 3.64327 -0.11891 -0.09187 0.25914 2.58228 4.02127 3.99723 3.98514 -0.21396 -0.01876 0.29604 2.81703 4.20234 4.25028 4.20198 -0.17502 -0.00453 0.36954 3.05178 4.23113 4.43582 4.21347 -0.23334 0.05208 0.18006 3.28654 3.65322 4.07833 3.35658 -0.37078 -0.07524 -0.22912 3.52129 3.51344 3.30942 3.37644 -0.01047 -0.22857 -0.11043 3.75604 3.31898 3.21014 3.14431 0.02674 -0.25292 0.09994 3.99079 3.42820 3.18289 2.79955 0.06041 -0.38328 0.04706 4.22555 3.17202 3.53870 2.90108 0.07041 -0.35663 -0.01715 4.46030 2.94459 2.97648 2.79716 0.00949 -0.23030 0.09133 4.69505 2.25881 1.89234 2.24791 0.14264 -0.05092 0.03498 4.92981 1.52849 1.63726 1.81327 0.18665 -0.07450 -0.02751 5.16456 1.14363 1.10578 1.24270 0.20465 -0.10483 -0.02661 5.39931 1.04765 0.86751 1.17714 0.08548 0.02641 -0.03101 5.63406 1.14390 1.00011 1.29087 0.13869 -0.03512 -0.15376 5.86882 1.36079 1.22412 1.40873 0.13263 -0.03991 -0.09029 6.10357 1.59091 1.47589 1.58424 0.12328 -0.03031 -0.05405 6.33832 1.79609 1.68965 1.81357 0.10636 -0.03413 -0.04959 6.57307 1.85565 1.73954 1.91577 0.11630 -0.04568 -0.04580 6.80783 1.90984 1.85576 1.89530 0.11557 -0.06666 -0.04958 7.04258 2.01240 1.99529 2.01871 0.11775 -0.07438 -0.05778 7.27733 2.06477 2.01962 2.10063 0.11342 -0.02464 -0.04441 7.51208 2.08231 2.01519 2.11109 0.07077 0.01246 -0.03099 7.74684 2.14685 2.08526 2.17779 0.04447 0.00176 -0.02443 7.98159 2.23697 2.15160 2.21725 0.06168 -0.02175 0.00028 8.21634 2.32092 2.23683 2.30049 0.05831 -0.01082 -0.01834 8.45110 2.40269 2.28803 2.37534 0.04813 -0.00565 -0.03178 8.68585 2.46651 2.36487 2.45842 0.03152 -0.01187 -0.03813 8.92060 2.52189 2.44219 2.53847 0.02656 -0.01333 -0.02431 9.15535 2.58741 2.51810 2.58733 0.01904 -0.01464 -0.03213 9.39011 2.64077 2.59339 2.62334 0.04138 -0.01906 -0.01947 9.62486 2.66157 2.65104 2.67058 0.05343 -0.02697 -0.01168 9.85961 2.68168 2.62789 2.68228 0.06795 -0.03335 -0.00577 10.09436 2.68228 2.62862 2.65341 0.05788 -0.03671 0.01476 10.32912 2.67167 2.59854 2.61628 0.01855 -0.03404 0.01111 10.56387 2.61179 2.52648 2.53768 0.00307 -0.03251 0.00760 10.79862 2.52417 2.45379 2.44717 0.00816 -0.00816 0.01528 11.03337 2.44590 2.39618 2.34310 0.01411 0.00150 0.01282 11.26813 2.34475 2.35439 2.24792 0.00479 0.01377 0.00669 11.50288 2.25865 2.29254 2.15379 -0.01036 0.03109 0.01599 11.73763 2.15823 2.16587 2.06439 -0.03740 0.04219 0.01590 11.97238 2.01932 2.03754 1.96012 -0.05972 0.05559 0.03540 12.20714 1.88286 1.95585 1.87380 -0.06358 0.07122 0.03831 12.44189 1.74905 1.85736 1.80037 -0.06629 0.09569 0.01679 12.67664 1.64005 1.75266 1.72862 -0.05342 0.10624 0.00902 12.91140 1.54068 1.63309 1.63089 -0.03646 0.09391 0.00032 13.14615 1.45918 1.49616 1.56592 -0.00799 0.05939 -0.00245 13.38090 1.38767 1.35004 1.42787 0.00223 0.02409 0.01563 13.61565 1.11317 1.10897 1.16198 -0.02679 0.00783 0.04327 13.85041 0.96065 0.93056 1.00540 -0.03079 -0.00307 0.01178 14.08516 0.86254 0.83847 0.89368 0.00890 -0.01607 0.00590 14.31991 0.75737 0.72866 0.79790 0.00114 -0.00992 0.00622 14.55466 0.66478 0.62843 0.65080 -0.00988 -0.00768 0.01543 14.78942 0.56464 0.53154 0.53032 -0.01806 -0.01263 0.00619 15.02417 0.45759 0.44996 0.46268 -0.02123 -0.02088 0.00573 15.25892 0.39895 0.39222 0.42653 -0.00402 -0.02281 0.00571 15.49367 0.34245 0.34433 0.38929 0.00156 -0.01614 0.00864 15.72843 0.32675 0.31844 0.35328 0.01644 -0.01528 0.00687 15.96318 0.28810 0.30600 0.32811 0.00635 -0.00975 0.00521 16.19793 0.25877 0.26781 0.30510 -0.00171 -0.00399 0.01293 16.43269 0.24655 0.23952 0.28379 -0.00086 -0.00497 0.01189 16.66744 0.24709 0.22347 0.26922 0.00820 -0.00270 0.00454 16.90219 0.23789 0.20431 0.24965 0.01265 -0.00613 -0.01030 17.13694 0.23448 0.18520 0.23143 0.01658 -0.01131 -0.01728 17.37170 0.21831 0.17359 0.23653 0.02474 -0.00994 -0.01567 17.60645 0.20208 0.16591 0.24005 0.03228 -0.01153 -0.01304 17.84120 0.19278 0.16470 0.24620 0.03940 -0.00332 -0.01113 18.07595 0.19059 0.16951 0.24567 0.04260 0.00396 -0.01406 18.31071 0.19103 0.18136 0.24867 0.04699 0.00514 -0.01341 18.54546 0.19431 0.18790 0.23837 0.04992 0.00561 -0.01356 18.78021 0.19606 0.19473 0.23017 0.04866 0.00503 -0.01700 19.01496 0.20526 0.19656 0.22945 0.04023 0.00177 -0.02310 19.24972 0.21925 0.19702 0.23165 0.03924 0.00154 -0.02616 19.48447 0.23054 0.20474 0.23855 0.03973 0.00039 -0.02264 19.71922 0.24892 0.21309 0.25170 0.04410 -0.00507 -0.02140 19.95397 0.26089 0.22580 0.26334 0.04722 -0.00516 -0.02039 20.18873 0.28025 0.23577 0.27011 0.04685 -0.00662 -0.02031 20.42348 0.29430 0.24708 0.28756 0.04835 -0.00883 -0.01900 20.65823 0.30818 0.26118 0.30493 0.04942 -0.00904 -0.01814 20.89299 0.32419 0.27676 0.32199 0.04737 -0.00902 -0.01834 21.12774 0.33895 0.29278 0.33691 0.04599 -0.00881 -0.01794 21.36249 0.35265 0.30954 0.34842 0.04327 -0.00840 -0.01642 21.59724 0.36189 0.32478 0.35905 0.04085 -0.00747 -0.01608 21.83200 0.37544 0.33810 0.36936 0.03956 -0.00735 -0.01569 22.06675 0.38630 0.34882 0.38025 0.03592 -0.00625 -0.01597 22.30150 0.39754 0.35965 0.39052 0.03227 -0.00165 -0.01582 22.53625 0.40882 0.37191 0.39515 0.02979 0.00079 -0.01340 22.77101 0.41860 0.38522 0.40714 0.02902 -0.00044 -0.01040 23.00576 0.42901 0.39879 0.41660 0.02809 0.00132 -0.00830 23.24051 0.43444 0.40811 0.42363 0.02817 0.00017 -0.00742 23.47526 0.43971 0.41904 0.43181 0.02665 0.00232 -0.00600 23.71002 0.44550 0.42606 0.43857 0.02511 0.00422 -0.00484 23.94477 0.45382 0.43152 0.44263 0.02455 0.00449 -0.00428 24.17952 0.46402 0.43757 0.44970 0.02319 0.00329 -0.00320 24.41428 0.46885 0.44408 0.45629 0.02229 0.00363 -0.00186 24.64903 0.47512 0.45147 0.46175 0.01974 0.00409 -0.00245 24.88378 0.48250 0.46132 0.47093 0.01912 0.00478 -0.00324 25.11853 0.48599 0.46680 0.47854 0.01787 0.00363 -0.00402 25.35329 0.49000 0.46992 0.48479 0.01768 0.00418 -0.00371 25.58804 0.49487 0.47560 0.48961 0.01625 0.00450 -0.00432 25.82279 0.50010 0.48066 0.49645 0.01568 0.00402 -0.00447 26.05754 0.50503 0.48525 0.50098 0.01505 0.00245 -0.00389 26.29230 0.51136 0.49124 0.50591 0.01466 0.00150 -0.00360 26.52705 0.51686 0.49638 0.50921 0.01406 0.00188 -0.00288 26.76180 0.52247 0.50303 0.51439 0.01341 0.00102 -0.00317 26.99655 0.52814 0.50924 0.52013 0.01317 -0.00017 -0.00315 27.23131 0.53328 0.51557 0.52729 0.01340 -0.00114 -0.00359 27.46606 0.53931 0.52210 0.53266 0.01171 -0.00093 -0.00386 27.70081 0.54362 0.52741 0.53834 0.01052 -0.00123 -0.00329 27.93556 0.54705 0.53384 0.54319 0.01039 -0.00142 -0.00354 28.17032 0.55150 0.53899 0.54796 0.00996 -0.00212 -0.00401 28.40507 0.55645 0.54377 0.55257 0.00952 -0.00183 -0.00394 28.63982 0.55898 0.54952 0.55616 0.00890 -0.00220 -0.00369 28.87458 0.56311 0.55429 0.56038 0.00804 -0.00168 -0.00220 29.10933 0.56730 0.55814 0.56455 0.00709 -0.00151 -0.00101 29.34408 0.57129 0.56149 0.56866 0.00650 -0.00165 -0.00042 29.57883 0.57453 0.56569 0.57216 0.00606 -0.00158 -0.00065 29.81359 0.57699 0.56911 0.57521 0.00639 -0.00173 -0.00068 30.04834 0.57788 0.57211 0.57706 0.00583 -0.00092 0.00013 30.28309 0.58014 0.57314 0.57863 0.00488 -0.00137 0.00001 30.51784 0.58161 0.57543 0.57978 0.00388 -0.00154 0.00009 30.75260 0.58175 0.57788 0.58052 0.00332 -0.00113 0.00040 30.98735 0.58343 0.58029 0.58117 0.00270 -0.00089 0.00010 31.22210 0.58520 0.58227 0.58333 0.00184 -0.00170 0.00008 31.45685 0.58746 0.58499 0.58562 0.00204 -0.00183 -0.00000 31.69161 0.58957 0.58772 0.58875 0.00111 -0.00154 0.00043 31.92636 0.59269 0.59211 0.59170 0.00020 -0.00155 0.00141 32.16111 0.59534 0.59571 0.59447 0.00033 -0.00185 0.00185 32.39587 0.59803 0.59830 0.59656 -0.00030 -0.00135 0.00212 32.63062 0.59936 0.60044 0.59854 -0.00126 -0.00096 0.00148 32.86537 0.60223 0.60272 0.60105 -0.00169 -0.00074 0.00103 33.10012 0.60488 0.60512 0.60352 -0.00223 -0.00053 0.00095 33.33488 0.60711 0.60856 0.60676 -0.00333 -0.00032 0.00100 33.56963 0.60941 0.61113 0.60933 -0.00380 -0.00014 0.00111 33.80438 0.61135 0.61394 0.61198 -0.00425 -0.00012 0.00104 34.03913 0.61355 0.61781 0.61420 -0.00394 -0.00003 0.00078 34.27389 0.61491 0.62062 0.61685 -0.00398 0.00058 0.00073 34.50864 0.61815 0.62386 0.61915 -0.00386 0.00068 0.00087 34.74339 0.62074 0.62731 0.62205 -0.00327 0.00063 0.00105 34.97814 0.62459 0.63144 0.62590 -0.00314 0.00078 0.00088 35.21290 0.62975 0.63587 0.63020 -0.00306 0.00090 0.00059 35.44765 0.63563 0.64109 0.63511 -0.00259 0.00049 0.00065 35.68240 0.64132 0.64611 0.64039 -0.00232 0.00023 0.00066 35.91715 0.64705 0.65150 0.64613 -0.00213 -0.00017 0.00063 36.15191 0.65301 0.65741 0.65260 -0.00183 -0.00019 0.00101 36.38666 0.65942 0.66364 0.65919 -0.00177 -0.00001 0.00084 36.62141 0.66596 0.67058 0.66616 -0.00129 -0.00012 0.00099 36.85617 0.67296 0.67691 0.67311 -0.00108 -0.00022 0.00106 37.09092 0.67935 0.68272 0.67937 -0.00095 -0.00022 0.00099 37.32567 0.68553 0.68865 0.68537 -0.00098 -0.00002 0.00068 37.56042 0.69172 0.69471 0.69140 -0.00062 -0.00009 0.00042 37.79518 0.69792 0.70015 0.69726 -0.00029 -0.00020 0.00038 38.02993 0.70352 0.70503 0.70248 -0.00025 -0.00028 0.00035 38.26468 0.70842 0.70982 0.70742 -0.00012 -0.00030 0.00019 38.49943 0.71291 0.71384 0.71183 0.00005 -0.00060 0.00040 38.73419 0.71690 0.71754 0.71585 0.00036 -0.00048 0.00032 38.96894 0.72102 0.72149 0.71989 0.00045 -0.00045 0.00012 39.20369 0.72477 0.72486 0.72382 0.00047 -0.00053 0.00004 39.43844 0.72883 0.72860 0.72751 0.00056 -0.00051 0.00001 39.67320 0.73257 0.73232 0.73125 0.00065 -0.00052 0.00014 39.90795 0.73672 0.73668 0.73535 0.00075 -0.00051 -0.00000 40.14270 0.74109 0.74111 0.73986 0.00089 -0.00054 -0.00003 40.37745 0.74536 0.74507 0.74423 0.00093 -0.00040 0.00006 40.61221 0.74968 0.74929 0.74859 0.00103 -0.00031 0.00002 40.84696 0.75382 0.75322 0.75276 0.00106 -0.00028 0.00004 41.08171 0.75775 0.75696 0.75653 0.00099 -0.00025 -0.00007 41.31647 0.76139 0.76057 0.76000 0.00091 -0.00013 -0.00011 41.55122 0.76461 0.76401 0.76366 0.00074 -0.00002 -0.00013 41.78597 0.76805 0.76735 0.76724 0.00080 0.00005 -0.00016 42.02072 0.77160 0.77091 0.77072 0.00075 0.00006 -0.00007 42.25548 0.77534 0.77445 0.77431 0.00075 0.00010 -0.00015 42.49023 0.77892 0.77799 0.77788 0.00075 0.00010 -0.00020 42.72498 0.78225 0.78115 0.78121 0.00086 0.00001 -0.00014 42.95973 0.78539 0.78411 0.78433 0.00080 0.00011 -0.00011 43.19449 0.78843 0.78722 0.78747 0.00091 0.00015 -0.00014 43.42924 0.79138 0.79024 0.79043 0.00094 0.00015 -0.00010 43.66399 0.79440 0.79323 0.79360 0.00103 0.00011 -0.00001 43.89874 0.79751 0.79631 0.79675 0.00119 0.00009 0.00004 44.13350 0.80068 0.79956 0.79994 0.00114 0.00008 0.00002 44.36825 0.80375 0.80270 0.80301 0.00113 0.00011 0.00004 44.60300 0.80683 0.80578 0.80605 0.00109 0.00010 0.00005 44.83776 0.80978 0.80863 0.80903 0.00112 0.00015 0.00002 45.07251 0.81259 0.81153 0.81190 0.00107 0.00019 -0.00003 45.30726 0.81538 0.81434 0.81474 0.00103 0.00015 -0.00007 45.54201 0.81802 0.81700 0.81747 0.00104 0.00013 -0.00011 45.77677 0.82061 0.81952 0.82009 0.00097 0.00014 -0.00015 46.01152 0.82310 0.82207 0.82256 0.00097 0.00012 -0.00014 46.24627 0.82551 0.82446 0.82497 0.00095 0.00009 -0.00012 46.48102 0.82788 0.82679 0.82735 0.00091 0.00007 -0.00014 46.71578 0.83029 0.82910 0.82967 0.00089 0.00003 -0.00012 46.95053 0.83247 0.83130 0.83201 0.00084 0.00005 -0.00012 47.18528 0.83475 0.83360 0.83435 0.00084 0.00003 -0.00010 47.42003 0.83701 0.83586 0.83658 0.00079 0.00004 -0.00007 47.65479 0.83927 0.83818 0.83884 0.00081 0.00005 -0.00009 47.88954 0.84141 0.84039 0.84109 0.00077 0.00011 -0.00010 48.12429 0.84346 0.84246 0.84319 0.00078 0.00008 -0.00010 48.35904 0.84538 0.84446 0.84515 0.00079 0.00008 -0.00010 48.59380 0.84728 0.84634 0.84704 0.00082 0.00011 -0.00012 48.82855 0.84912 0.84819 0.84886 0.00084 0.00013 -0.00007 49.06330 0.85084 0.84998 0.85065 0.00086 0.00009 -0.00003 49.29806 0.85258 0.85172 0.85241 0.00086 0.00007 -0.00007 49.53281 0.85436 0.85348 0.85416 0.00087 0.00008 -0.00010 49.76756 0.85620 0.85523 0.85588 0.00085 0.00007 -0.00010 50.00231 0.85778 0.85693 0.85747 0.00081 0.00007 -0.00007 50.23707 0.85933 0.85853 0.85908 0.00081 0.00007 -0.00009 50.47182 0.86085 0.86011 0.86066 0.00080 0.00004 -0.00007 50.70657 0.86236 0.86158 0.86215 0.00078 0.00007 -0.00007 50.94132 0.86381 0.86302 0.86355 0.00077 0.00010 -0.00005 51.17608 0.86518 0.86441 0.86493 0.00077 0.00009 -0.00002 51.41083 0.86657 0.86576 0.86628 0.00078 0.00011 -0.00002 51.64558 0.86800 0.86722 0.86767 0.00078 0.00007 -0.00003 51.88033 0.86947 0.86871 0.86913 0.00079 0.00004 -0.00005 52.11509 0.87095 0.87017 0.87055 0.00079 0.00001 -0.00005 52.34984 0.87250 0.87168 0.87204 0.00078 0.00001 -0.00003 52.58459 0.87400 0.87323 0.87358 0.00079 0.00000 -0.00003 52.81935 0.87549 0.87475 0.87509 0.00082 0.00001 -0.00004 53.05410 0.87692 0.87617 0.87653 0.00085 0.00001 -0.00004 53.28885 0.87831 0.87753 0.87793 0.00084 -0.00000 -0.00004 53.52360 0.87966 0.87887 0.87927 0.00084 -0.00001 -0.00007 53.75836 0.88094 0.88017 0.88056 0.00084 -0.00000 -0.00008 53.99311 0.88218 0.88140 0.88182 0.00082 -0.00001 -0.00010 54.22786 0.88339 0.88262 0.88307 0.00083 -0.00001 -0.00012 54.46261 0.88459 0.88382 0.88427 0.00082 0.00001 -0.00011 54.69737 0.88576 0.88500 0.88545 0.00082 0.00002 -0.00012 54.93212 0.88690 0.88614 0.88659 0.00083 0.00004 -0.00012 55.16687 0.88801 0.88723 0.88771 0.00084 0.00004 -0.00013 55.40162 0.88907 0.88834 0.88879 0.00083 0.00005 -0.00014 55.63638 0.89013 0.88940 0.88986 0.00083 0.00005 -0.00015 55.87113 0.89122 0.89049 0.89097 0.00082 0.00005 -0.00015 56.10588 0.89233 0.89162 0.89210 0.00081 0.00003 -0.00015 56.34063 0.89350 0.89280 0.89327 0.00082 0.00003 -0.00014 56.57539 0.89463 0.89392 0.89440 0.00081 0.00002 -0.00014 56.81014 0.89571 0.89500 0.89548 0.00080 0.00002 -0.00014 57.04489 0.89677 0.89603 0.89653 0.00079 0.00002 -0.00015 57.27965 0.89778 0.89704 0.89755 0.00078 0.00002 -0.00015 57.51440 0.89876 0.89804 0.89854 0.00077 0.00002 -0.00015 57.74915 0.89971 0.89900 0.89948 0.00077 0.00002 -0.00014 57.98390 0.90067 0.89996 0.90045 0.00076 0.00003 -0.00014 58.21866 0.90164 0.90093 0.90142 0.00075 0.00003 -0.00014 58.45341 0.90262 0.90191 0.90239 0.00075 0.00003 -0.00014 58.68816 0.90360 0.90289 0.90337 0.00075 0.00002 -0.00013 58.92291 0.90455 0.90385 0.90433 0.00074 0.00002 -0.00013 59.15767 0.90548 0.90478 0.90526 0.00074 0.00002 -0.00013 59.39242 0.90638 0.90568 0.90616 0.00074 0.00002 -0.00013 59.62717 0.90727 0.90657 0.90705 0.00073 0.00001 -0.00013 59.86192 0.90814 0.90745 0.90792 0.00073 0.00001 -0.00013 60.09668 0.90899 0.90830 0.90878 0.00073 0.00001 -0.00013 60.33143 0.90983 0.90914 0.90962 0.00072 0.00001 -0.00013 60.56618 0.91065 0.90997 0.91044 0.00072 0.00001 -0.00013 60.80094 0.91147 0.91079 0.91126 0.00071 0.00001 -0.00013 61.03569 0.91226 0.91159 0.91206 0.00071 0.00001 -0.00013 61.27044 0.91305 0.91238 0.91285 0.00071 0.00001 -0.00012 61.50519 0.91382 0.91316 0.91362 0.00070 0.00001 -0.00012 61.73995 0.91459 0.91392 0.91439 0.00070 0.00001 -0.00012 61.97470 0.91534 0.91467 0.91514 0.00069 0.00000 -0.00012 62.20945 0.91608 0.91542 0.91588 0.00069 0.00000 -0.00012 62.44420 0.91681 0.91615 0.91661 0.00069 0.00000 -0.00012 62.67896 0.91752 0.91687 0.91733 0.00068 0.00000 -0.00012 62.91371 0.91823 0.91758 0.91804 0.00068 0.00000 -0.00012 63.14846 0.91893 0.91829 0.91874 0.00067 0.00000 -0.00012 63.38321 0.91962 0.91898 0.91943 0.00067 0.00000 -0.00012 63.61797 0.92030 0.91966 0.92011 0.00067 0.00000 -0.00012 63.85272 0.92097 0.92033 0.92078 0.00066 0.00000 -0.00012 64.08747 0.92163 0.92100 0.92144 0.00066 0.00000 -0.00012 64.32222 0.92228 0.92165 0.92210 0.00066 0.00000 -0.00012 64.55698 0.92292 0.92230 0.92274 0.00065 -0.00000 -0.00012 64.79173 0.92356 0.92293 0.92338 0.00065 -0.00000 -0.00012 65.02648 0.92418 0.92356 0.92400 0.00064 -0.00000 -0.00012 65.26124 0.92480 0.92418 0.92462 0.00064 -0.00000 -0.00012 65.49599 0.92541 0.92480 0.92523 0.00064 -0.00000 -0.00012 65.73074 0.92601 0.92540 0.92584 0.00063 -0.00000 -0.00011 65.96549 0.92660 0.92600 0.92643 0.00063 -0.00000 -0.00011 66.20025 0.92719 0.92659 0.92702 0.00063 -0.00000 -0.00011 66.43500 0.92777 0.92717 0.92760 0.00062 -0.00000 -0.00011 66.66975 0.92834 0.92774 0.92817 0.00062 -0.00000 -0.00011 66.90450 0.92890 0.92831 0.92874 0.00062 -0.00000 -0.00011 67.13926 0.92946 0.92887 0.92929 0.00061 -0.00000 -0.00011 67.37401 0.93001 0.92942 0.92985 0.00061 -0.00000 -0.00011 67.60876 0.93055 0.92997 0.93039 0.00060 -0.00000 -0.00011 67.84351 0.93109 0.93051 0.93093 0.00060 -0.00000 -0.00011 68.07827 0.93162 0.93104 0.93146 0.00060 -0.00000 -0.00011 68.31302 0.93214 0.93157 0.93198 0.00059 -0.00000 -0.00011 68.54777 0.93266 0.93209 0.93250 0.00059 -0.00000 -0.00011 68.78253 0.93317 0.93260 0.93301 0.00059 -0.00000 -0.00011 69.01728 0.93367 0.93311 0.93352 0.00058 -0.00000 -0.00011 69.25203 0.93417 0.93361 0.93402 0.00058 -0.00000 -0.00011 69.48678 0.93467 0.93411 0.93451 0.00058 -0.00001 -0.00011 69.72154 0.93515 0.93460 0.93500 0.00057 -0.00001 -0.00011 69.95629 0.93563 0.93508 0.93549 0.00057 -0.00001 -0.00011 70.19104 0.93611 0.93556 0.93596 0.00057 -0.00001 -0.00010 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 19.92866 21.99731 20.51628 -2.11052 1.59757 -0.00857 0.23475 2.00688 2.21596 2.07421 -0.21518 0.16643 -0.00293 0.46951 1.02780 1.13580 1.08912 -0.11468 0.09791 -0.00595 0.70426 0.72776 0.80409 0.89921 -0.08756 0.10991 -0.01732 0.93901 0.61190 0.64516 0.61685 -0.08153 0.06785 -0.01564 1.17376 0.63571 0.59678 0.51547 -0.09213 0.08458 -0.00181 1.40852 0.65848 0.66174 0.54003 -0.17058 0.15917 -0.08331 1.64327 0.59858 1.19268 0.65871 -0.37963 0.44268 -0.19735 1.87802 0.61217 1.01373 0.70442 -0.31212 0.37426 -0.17543 2.11277 0.64383 0.93043 0.94905 -0.20526 0.30383 -0.16515 2.34753 0.60346 0.95716 0.81561 -0.14835 0.23709 -0.04252 2.58228 0.78078 1.03809 0.88221 -0.17441 0.17026 0.01011 2.81703 1.09452 1.24512 1.30338 -0.15820 0.21250 0.21388 3.05178 1.71761 1.71897 1.96393 -0.18307 0.15212 0.46396 3.28654 1.83785 2.38675 2.14551 -0.31835 0.47010 0.19090 3.52129 1.95351 2.47373 1.88206 -0.55419 0.27523 -0.05252 3.75604 1.98684 2.22259 2.25770 -0.37722 0.18109 0.02912 3.99079 2.06148 2.01211 2.03234 -0.23912 0.12395 0.11438 4.22555 2.39576 2.41277 2.02346 -0.24299 -0.07134 0.01878 4.46030 2.70636 3.51180 2.43994 -0.30044 -0.20929 0.03344 4.69505 2.93966 2.98942 2.46250 -0.33911 -0.12163 0.16356 4.92981 2.60247 2.71167 2.45689 -0.19260 -0.01424 0.13238 5.16456 2.09867 2.39069 2.08426 -0.07272 -0.13635 0.05729 5.39931 1.56839 1.73660 1.52227 -0.13177 -0.04437 0.17848 5.63406 1.10184 1.24715 1.14729 -0.11176 0.00000 0.07135 5.86882 0.86451 0.94707 0.94192 -0.07579 -0.03619 -0.00966 6.10357 0.70810 0.78686 0.74142 -0.05799 -0.01567 0.00892 6.33832 0.74142 0.80230 0.70422 -0.06558 -0.01091 0.00974 6.57307 0.76376 0.80134 0.79699 -0.06142 -0.00171 0.01374 6.80783 0.72546 0.73536 0.75683 -0.03525 -0.01882 0.01428 7.04258 0.71002 0.75693 0.70300 -0.02055 -0.04428 -0.00788 7.27733 0.76526 0.84672 0.75602 0.00391 -0.08174 -0.01193 7.51208 0.74339 0.81429 0.76551 0.03166 -0.04707 -0.01905 7.74684 0.70711 0.78851 0.75581 -0.00257 -0.01342 -0.02051 7.98159 0.71754 0.78095 0.76299 -0.00674 -0.01702 -0.00848 8.21634 0.74308 0.80615 0.76917 0.00300 -0.02742 0.01011 8.45110 0.79571 0.83653 0.80595 0.01671 -0.02035 0.00574 8.68585 0.86050 0.86670 0.84938 0.00456 -0.01043 -0.01312 8.92060 0.92883 0.91613 0.93603 0.00277 -0.01863 -0.01576 9.15535 1.00461 0.98984 1.03491 -0.01474 -0.01261 -0.01829 9.39011 1.11288 1.08606 1.12692 -0.02379 -0.01049 -0.03239 9.62486 1.23055 1.23278 1.24521 -0.01250 -0.01174 -0.03059 9.85961 1.33917 1.36938 1.38453 0.00644 -0.01889 -0.03776 10.09436 1.46702 1.48219 1.52370 0.04385 -0.03286 -0.02643 10.32912 1.60776 1.61958 1.66217 0.04512 -0.04097 -0.01665 10.56387 1.76519 1.73272 1.78450 0.03031 -0.05971 -0.01652 10.79862 1.85951 1.82219 1.88687 0.01959 -0.06973 -0.01773 11.03337 1.97096 1.88315 1.96654 0.02692 -0.06814 -0.00809 11.26813 2.05631 1.97339 2.01894 0.03804 -0.06606 -0.01451 11.50288 2.13285 2.08972 2.07726 0.04555 -0.06950 -0.00842 11.73763 2.22165 2.19904 2.13089 0.04782 -0.06492 -0.01885 11.97238 2.30040 2.23380 2.16282 0.02034 -0.05395 -0.01234 12.20714 2.33444 2.27289 2.17850 -0.00184 -0.04965 0.01465 12.44189 2.34600 2.33660 2.21438 -0.02173 -0.02972 0.02057 12.67664 2.34991 2.38961 2.24484 -0.04624 0.00646 0.01818 12.91140 2.35182 2.44021 2.29692 -0.05136 0.04788 0.00915 13.14615 2.36301 2.49080 2.34474 -0.05466 0.07035 -0.00049 13.38090 2.44891 2.53352 2.46928 -0.02684 0.06356 -0.03135 13.61565 2.48878 2.55857 2.47657 -0.02240 0.06583 0.02223 13.85041 2.36710 2.42714 2.38781 -0.06026 0.05089 0.03230 14.08516 2.30661 2.34466 2.30697 -0.04992 0.03285 0.01743 14.31991 2.24051 2.28661 2.27202 -0.02668 0.02997 0.01163 14.55466 2.18401 2.20867 2.20578 -0.03221 0.02011 0.01913 14.78942 2.11286 2.12622 2.09769 -0.02909 0.02449 0.01440 15.02417 2.02163 2.02743 1.96925 -0.05113 0.02392 0.01975 15.25892 1.90976 1.92904 1.87614 -0.05661 0.00859 0.01317 15.49367 1.81324 1.83780 1.79452 -0.05807 0.00217 0.01792 15.72843 1.72613 1.74072 1.71063 -0.04782 0.00161 0.01798 15.96318 1.64792 1.68058 1.63659 -0.03795 -0.00462 0.01687 16.19793 1.57139 1.61999 1.56767 -0.04239 -0.00065 0.01815 16.43269 1.48565 1.54157 1.50141 -0.05037 0.00142 0.02905 16.66744 1.41969 1.47945 1.43817 -0.05819 0.00244 0.03845 16.90219 1.36778 1.41814 1.38032 -0.05380 0.00680 0.03599 17.13694 1.31403 1.35253 1.30911 -0.06046 0.00278 0.02701 17.37170 1.27062 1.28867 1.24127 -0.05751 -0.00126 0.01929 17.60645 1.21214 1.22460 1.19084 -0.05698 -0.00607 0.01753 17.84120 1.15386 1.16239 1.14538 -0.05069 -0.01112 0.01714 18.07595 1.09903 1.10363 1.10420 -0.04658 -0.00680 0.01861 18.31071 1.04387 1.05596 1.06744 -0.04310 -0.00356 0.01730 18.54546 0.99594 1.01258 1.03327 -0.03267 -0.00003 0.01848 18.78021 0.94759 0.97346 0.98627 -0.02300 0.00364 0.02021 19.01496 0.89522 0.93708 0.94145 -0.02101 0.00611 0.01738 19.24972 0.85326 0.89328 0.89521 -0.02475 0.00487 0.01130 19.48447 0.81238 0.85162 0.84963 -0.02408 0.00892 0.00581 19.71922 0.77556 0.81107 0.80987 -0.02515 0.00753 0.00528 19.95397 0.74244 0.77567 0.77715 -0.02003 0.00642 0.00416 20.18873 0.71159 0.74118 0.74184 -0.01627 0.00540 0.00198 20.42348 0.68726 0.70895 0.70484 -0.01353 0.00375 0.00159 20.65823 0.65871 0.67624 0.67810 -0.00826 0.00144 0.00046 20.89299 0.63568 0.64793 0.65454 -0.00405 -0.00055 -0.00021 21.12774 0.61483 0.62188 0.63459 -0.00104 -0.00179 -0.00228 21.36249 0.59810 0.59864 0.61647 0.00286 -0.00351 -0.00282 21.59724 0.57974 0.58042 0.59818 0.00439 -0.00459 -0.00295 21.83200 0.56150 0.56248 0.57936 0.00708 -0.00590 -0.00496 22.06675 0.54547 0.54699 0.56296 0.00925 -0.00866 -0.00436 22.30150 0.52973 0.52779 0.55023 0.00959 -0.00982 -0.00773 22.53625 0.51707 0.51041 0.53429 0.00919 -0.00635 -0.00962 22.77101 0.50449 0.49468 0.51531 0.00849 -0.00610 -0.01002 23.00576 0.49314 0.48249 0.50409 0.00780 -0.00556 -0.00963 23.24051 0.48355 0.47175 0.49162 0.00888 -0.00601 -0.00910 23.47526 0.47144 0.46103 0.47829 0.01014 -0.00594 -0.00867 23.71002 0.45801 0.45237 0.46885 0.01051 -0.00506 -0.00774 23.94477 0.44412 0.44212 0.45511 0.01081 -0.00286 -0.00720 24.17952 0.43511 0.43015 0.44179 0.01157 -0.00214 -0.00679 24.41428 0.42590 0.41871 0.43078 0.01293 -0.00233 -0.00530 24.64903 0.41563 0.40594 0.41749 0.01260 -0.00172 -0.00321 24.88378 0.40606 0.39708 0.40561 0.01128 -0.00052 -0.00343 25.11853 0.39925 0.39024 0.39641 0.01197 0.00044 -0.00317 25.35329 0.38813 0.38066 0.38826 0.01139 -0.00043 -0.00319 25.58804 0.37841 0.37001 0.37908 0.01194 0.00151 -0.00310 25.82279 0.36797 0.36101 0.36954 0.01158 0.00261 -0.00349 26.05754 0.35816 0.35066 0.36163 0.01130 0.00356 -0.00424 26.29230 0.34959 0.34037 0.35279 0.01150 0.00262 -0.00420 26.52705 0.34068 0.33063 0.34451 0.01171 0.00317 -0.00395 26.76180 0.33308 0.32113 0.33403 0.01153 0.00393 -0.00332 26.99655 0.32420 0.31280 0.32436 0.01104 0.00375 -0.00282 27.23131 0.31755 0.30420 0.31651 0.01186 0.00298 -0.00315 27.46606 0.31054 0.29744 0.30972 0.01261 0.00250 -0.00368 27.70081 0.30487 0.28965 0.30293 0.01245 0.00210 -0.00371 27.93556 0.29848 0.28347 0.29605 0.01145 0.00256 -0.00345 28.17032 0.29120 0.27696 0.28997 0.01207 0.00175 -0.00379 28.40507 0.28571 0.27082 0.28425 0.01225 0.00102 -0.00481 28.63982 0.28021 0.26454 0.27831 0.01235 0.00104 -0.00557 28.87458 0.27287 0.25967 0.27183 0.01226 0.00024 -0.00624 29.10933 0.26721 0.25492 0.26645 0.01220 0.00048 -0.00591 29.34408 0.26260 0.24909 0.26093 0.01172 0.00045 -0.00516 29.57883 0.25788 0.24361 0.25622 0.01118 0.00032 -0.00428 29.81359 0.25361 0.23907 0.25224 0.01139 -0.00005 -0.00450 30.04834 0.24880 0.23503 0.24734 0.01176 0.00007 -0.00441 30.28309 0.24262 0.22925 0.24266 0.01181 0.00032 -0.00381 30.51784 0.23813 0.22340 0.23722 0.01215 0.00027 -0.00379 30.75260 0.23163 0.21725 0.23126 0.01131 -0.00055 -0.00384 30.98735 0.22443 0.21076 0.22398 0.01160 0.00017 -0.00329 31.22210 0.21750 0.20473 0.21692 0.01063 0.00015 -0.00300 31.45685 0.21086 0.19788 0.20965 0.01052 -0.00035 -0.00359 31.69161 0.20370 0.19080 0.20234 0.01074 -0.00063 -0.00379 31.92636 0.19710 0.18452 0.19652 0.01016 -0.00066 -0.00391 32.16111 0.19110 0.17918 0.19053 0.00958 -0.00087 -0.00312 32.39587 0.18534 0.17450 0.18483 0.00969 -0.00150 -0.00211 32.63062 0.17933 0.16880 0.17819 0.00941 -0.00146 -0.00156 32.86537 0.17210 0.16237 0.17171 0.00883 -0.00130 -0.00144 33.10012 0.16654 0.15617 0.16485 0.00858 -0.00144 -0.00176 33.33488 0.16007 0.14966 0.15846 0.00792 -0.00123 -0.00152 33.56963 0.15425 0.14384 0.15257 0.00693 -0.00134 -0.00153 33.80438 0.14766 0.13688 0.14624 0.00594 -0.00100 -0.00099 34.03913 0.14113 0.13103 0.13996 0.00472 -0.00148 -0.00118 34.27389 0.13372 0.12490 0.13318 0.00426 -0.00121 -0.00105 34.50864 0.12595 0.11831 0.12645 0.00317 -0.00073 -0.00137 34.74339 0.11813 0.11140 0.11846 0.00268 -0.00058 -0.00103 34.97814 0.10943 0.10473 0.11077 0.00253 -0.00061 -0.00073 35.21290 0.10133 0.09780 0.10336 0.00175 0.00005 -0.00078 35.44765 0.09401 0.09157 0.09588 0.00146 0.00031 -0.00088 35.68240 0.08783 0.08559 0.08906 0.00119 0.00040 -0.00090 35.91715 0.08166 0.07966 0.08225 0.00092 0.00024 -0.00090 36.15191 0.07564 0.07398 0.07606 0.00068 0.00013 -0.00074 36.38666 0.07029 0.06863 0.07043 0.00050 -0.00004 -0.00061 36.62141 0.06506 0.06427 0.06556 0.00020 0.00016 -0.00064 36.85617 0.06087 0.06103 0.06182 0.00032 0.00007 -0.00033 37.09092 0.05746 0.05767 0.05863 0.00027 -0.00020 -0.00002 37.32567 0.05432 0.05469 0.05550 -0.00001 0.00004 0.00016 37.56042 0.05117 0.05215 0.05282 -0.00021 0.00010 0.00001 37.79518 0.04892 0.05041 0.05047 -0.00023 0.00015 0.00001 38.02993 0.04734 0.04856 0.04867 -0.00014 0.00016 0.00002 38.26468 0.04572 0.04707 0.04672 -0.00030 0.00016 -0.00004 38.49943 0.04429 0.04560 0.04525 -0.00035 0.00008 -0.00012 38.73419 0.04234 0.04361 0.04339 -0.00032 -0.00011 0.00017 38.96894 0.04057 0.04170 0.04131 -0.00020 -0.00009 0.00005 39.20369 0.03838 0.03955 0.03924 -0.00015 -0.00018 0.00006 39.43844 0.03621 0.03722 0.03716 -0.00017 -0.00024 -0.00005 39.67320 0.03392 0.03453 0.03461 -0.00019 -0.00024 -0.00006 39.90795 0.03166 0.03216 0.03211 -0.00022 -0.00031 0.00003 40.14270 0.02954 0.03030 0.02988 -0.00008 -0.00047 -0.00012 40.37745 0.02769 0.02862 0.02812 -0.00009 -0.00055 -0.00003 40.61221 0.02616 0.02693 0.02649 0.00001 -0.00054 -0.00007 40.84696 0.02486 0.02566 0.02517 0.00017 -0.00049 0.00003 41.08171 0.02365 0.02435 0.02405 0.00026 -0.00061 0.00001 41.31647 0.02263 0.02306 0.02280 0.00029 -0.00065 -0.00006 41.55122 0.02151 0.02193 0.02136 0.00029 -0.00062 -0.00002 41.78597 0.01999 0.02044 0.02012 0.00015 -0.00050 -0.00011 42.02072 0.01858 0.01917 0.01882 0.00019 -0.00048 -0.00011 42.25548 0.01736 0.01793 0.01761 0.00010 -0.00040 -0.00003 42.49023 0.01646 0.01706 0.01659 0.00006 -0.00032 -0.00017 42.72498 0.01573 0.01620 0.01577 -0.00001 -0.00038 -0.00018 42.95973 0.01479 0.01530 0.01483 0.00001 -0.00039 -0.00015 43.19449 0.01401 0.01421 0.01396 -0.00008 -0.00032 -0.00021 43.42924 0.01306 0.01324 0.01288 -0.00009 -0.00027 -0.00025 43.66399 0.01202 0.01220 0.01188 -0.00013 -0.00024 -0.00024 43.89874 0.01103 0.01118 0.01094 -0.00001 -0.00022 -0.00018 44.13350 0.01026 0.01022 0.01014 0.00007 -0.00025 -0.00013 44.36825 0.00952 0.00954 0.00944 0.00014 -0.00024 -0.00010 44.60300 0.00894 0.00902 0.00884 0.00016 -0.00025 -0.00008 44.83776 0.00845 0.00849 0.00828 0.00017 -0.00026 -0.00002 45.07251 0.00803 0.00797 0.00783 0.00023 -0.00018 0.00001 45.30726 0.00763 0.00764 0.00740 0.00022 -0.00015 0.00002 45.54201 0.00728 0.00733 0.00709 0.00024 -0.00013 0.00001 45.77677 0.00697 0.00700 0.00682 0.00026 -0.00014 -0.00002 46.01152 0.00669 0.00663 0.00656 0.00024 -0.00008 -0.00007 46.24627 0.00637 0.00644 0.00622 0.00025 -0.00008 -0.00007 46.48102 0.00604 0.00606 0.00592 0.00025 -0.00006 -0.00007 46.71578 0.00578 0.00579 0.00558 0.00024 -0.00010 -0.00009 46.95053 0.00550 0.00543 0.00524 0.00023 -0.00010 -0.00010 47.18528 0.00518 0.00506 0.00498 0.00021 -0.00009 -0.00013 47.42003 0.00491 0.00474 0.00476 0.00018 -0.00013 -0.00007 47.65479 0.00475 0.00450 0.00452 0.00015 -0.00015 -0.00006 47.88954 0.00466 0.00443 0.00444 0.00013 -0.00013 -0.00008 48.12429 0.00462 0.00436 0.00442 0.00009 -0.00010 -0.00007 48.35904 0.00453 0.00430 0.00438 0.00005 -0.00012 -0.00007 48.59380 0.00442 0.00425 0.00436 0.00004 -0.00011 -0.00009 48.82855 0.00436 0.00414 0.00426 0.00003 -0.00007 -0.00013 49.06330 0.00423 0.00403 0.00416 0.00005 -0.00004 -0.00007 49.29806 0.00404 0.00391 0.00404 0.00005 -0.00005 -0.00004 49.53281 0.00383 0.00373 0.00391 0.00007 -0.00006 -0.00005 49.76756 0.00379 0.00362 0.00389 0.00008 -0.00005 -0.00008 50.00231 0.00381 0.00357 0.00378 0.00009 -0.00005 -0.00007 50.23707 0.00370 0.00349 0.00369 0.00005 -0.00004 -0.00005 50.47182 0.00358 0.00343 0.00362 0.00008 -0.00005 -0.00007 50.70657 0.00346 0.00334 0.00355 0.00006 -0.00009 -0.00007 50.94132 0.00334 0.00323 0.00345 0.00003 -0.00005 -0.00007 51.17608 0.00315 0.00308 0.00328 0.00001 -0.00004 -0.00006 51.41083 0.00291 0.00282 0.00305 -0.00001 0.00000 -0.00003 51.64558 0.00259 0.00252 0.00276 -0.00001 0.00002 -0.00001 51.88033 0.00233 0.00226 0.00249 -0.00003 0.00003 -0.00001 52.11509 0.00207 0.00202 0.00222 -0.00003 0.00002 -0.00001 52.34984 0.00184 0.00178 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68.31302 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 68.54777 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 68.78253 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 69.01728 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 69.25203 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 69.48678 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 69.72154 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 69.95629 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 70.19104 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 3.33317 3.57501 3.39883 -0.24598 0.18480 -0.00026 0.23475 3.34102 3.58416 3.41039 -0.24830 0.18826 -0.00133 0.46951 3.36659 3.61356 3.45107 -0.25584 0.20033 -0.00515 0.70426 3.41482 3.66091 3.43522 -0.26990 0.19990 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1.42342 1.52805 1.71416 0.19456 -0.07429 -0.03302 5.16456 1.06271 1.01321 1.16215 0.20732 -0.09924 -0.02858 5.39931 0.99021 0.80386 1.12160 0.09053 0.02807 -0.03807 5.63406 1.10604 0.95691 1.25140 0.14272 -0.03521 -0.15646 5.86882 1.33260 1.19314 1.37779 0.13521 -0.03858 -0.08990 6.10357 1.56925 1.45159 1.56143 0.12518 -0.02979 -0.05439 6.33832 1.77398 1.66560 1.79286 0.10849 -0.03377 -0.04993 6.57307 1.83356 1.71627 1.89265 0.11825 -0.04565 -0.04627 6.80783 1.88972 1.83544 1.87420 0.11662 -0.06612 -0.05007 7.04258 1.99347 1.97508 2.00002 0.11836 -0.07315 -0.05757 7.27733 2.04472 1.99731 2.08095 0.11333 -0.02228 -0.04412 7.51208 2.06353 1.99452 2.09175 0.06985 0.01377 -0.03049 7.74684 2.12967 2.06593 2.15934 0.04454 0.00210 -0.02389 7.98159 2.22003 2.13306 2.19914 0.06186 -0.02132 0.00051 8.21634 2.30387 2.21820 2.28279 0.05824 -0.01011 -0.01862 8.45110 2.38485 2.26919 2.35725 0.04768 -0.00514 -0.03195 8.68585 2.44764 2.34587 2.43986 0.03141 -0.01163 -0.03783 8.92060 2.50198 2.42260 2.51842 0.02647 -0.01288 -0.02396 9.15535 2.56638 2.49740 2.56561 0.01936 -0.01435 -0.03175 9.39011 2.61792 2.57116 2.60020 0.04190 -0.01883 -0.01877 9.62486 2.63678 2.62624 2.64553 0.05370 -0.02673 -0.01104 9.85961 2.65528 2.60085 2.65495 0.06782 -0.03297 -0.00499 10.09436 2.65393 2.59996 2.62390 0.05697 -0.03605 0.01529 10.32912 2.64119 2.56780 2.58469 0.01764 -0.03325 0.01143 10.56387 2.57890 2.49424 2.50442 0.00247 -0.03137 0.00791 10.79862 2.49026 2.42054 2.41269 0.00779 -0.00683 0.01563 11.03337 2.41062 2.36255 2.30786 0.01360 0.00277 0.01296 11.26813 2.30866 2.31983 2.21248 0.00409 0.01496 0.00695 11.50288 2.22193 2.25660 2.11801 -0.01119 0.03234 0.01612 11.73763 2.12068 2.12869 2.02837 -0.03827 0.04334 0.01624 11.97238 1.98111 2.00052 1.92425 -0.06009 0.05653 0.03563 12.20714 1.84481 1.91889 1.83836 -0.06357 0.07208 0.03806 12.44189 1.71152 1.82001 1.76499 -0.06597 0.09621 0.01645 12.67664 1.60314 1.71514 1.69342 -0.05269 0.10617 0.00873 12.91140 1.50439 1.59544 1.59548 -0.03568 0.09317 0.00018 13.14615 1.42337 1.45836 1.53042 -0.00716 0.05831 -0.00245 13.38090 1.35113 1.31223 1.39098 0.00261 0.02314 0.01616 13.61565 1.07655 1.07130 1.12556 -0.02650 0.00685 0.04293 13.85041 0.92650 0.89554 0.97092 -0.02990 -0.00381 0.01129 14.08516 0.82978 0.80519 0.86094 0.00961 -0.01652 0.00566 14.31991 0.72606 0.69670 0.76614 0.00148 -0.01034 0.00606 14.55466 0.63472 0.59806 0.62044 -0.00944 -0.00794 0.01516 14.78942 0.53602 0.50275 0.50191 -0.01770 -0.01296 0.00600 15.02417 0.43062 0.42295 0.43645 -0.02055 -0.02121 0.00546 15.25892 0.37390 0.36692 0.40192 -0.00328 -0.02292 0.00554 15.49367 0.31902 0.32058 0.36610 0.00232 -0.01616 0.00841 15.72843 0.30478 0.29630 0.33151 0.01705 -0.01530 0.00664 15.96318 0.26743 0.28493 0.30759 0.00681 -0.00968 0.00500 16.19793 0.23933 0.24778 0.28573 -0.00119 -0.00398 0.01271 16.43269 0.22846 0.22074 0.26550 -0.00026 -0.00498 0.01154 16.66744 0.23005 0.20569 0.25194 0.00890 -0.00272 0.00406 16.90219 0.22168 0.18751 0.23330 0.01328 -0.00621 -0.01073 17.13694 0.21913 0.16939 0.21614 0.01729 -0.01134 -0.01760 17.37170 0.20365 0.15873 0.22223 0.02540 -0.00992 -0.01589 17.60645 0.18829 0.15198 0.22651 0.03293 -0.01145 -0.01324 17.84120 0.17983 0.15166 0.23335 0.03997 -0.00318 -0.01132 18.07595 0.17841 0.15729 0.23345 0.04312 0.00404 -0.01427 18.31071 0.17962 0.16982 0.23700 0.04747 0.00518 -0.01360 18.54546 0.18356 0.17698 0.22721 0.05027 0.00562 -0.01376 18.78021 0.18595 0.18436 0.21966 0.04889 0.00499 -0.01722 19.01496 0.19584 0.18669 0.21954 0.04045 0.00171 -0.02329 19.24972 0.21038 0.18773 0.22234 0.03950 0.00149 -0.02628 19.48447 0.22220 0.19600 0.22982 0.03998 0.00030 -0.02270 19.71922 0.24105 0.20487 0.24349 0.04436 -0.00515 -0.02145 19.95397 0.25345 0.21803 0.25555 0.04742 -0.00522 -0.02043 20.18873 0.27321 0.22843 0.26276 0.04701 -0.00667 -0.02033 20.42348 0.28757 0.24014 0.28067 0.04848 -0.00886 -0.01902 20.65823 0.30181 0.25464 0.29838 0.04950 -0.00905 -0.01815 20.89299 0.31811 0.27056 0.31573 0.04741 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0.00478 -0.00322 25.11853 0.48282 0.46370 0.47540 0.01778 0.00363 -0.00399 25.35329 0.48694 0.46693 0.48173 0.01759 0.00419 -0.00369 25.58804 0.49192 0.47272 0.48666 0.01615 0.00449 -0.00429 25.82279 0.49726 0.47787 0.49360 0.01559 0.00400 -0.00444 26.05754 0.50230 0.48257 0.49822 0.01496 0.00243 -0.00386 26.29230 0.50871 0.48866 0.50323 0.01457 0.00149 -0.00357 26.52705 0.51431 0.49390 0.50662 0.01397 0.00186 -0.00285 26.76180 0.51999 0.50064 0.51190 0.01332 0.00100 -0.00314 26.99655 0.52575 0.50693 0.51774 0.01309 -0.00020 -0.00313 27.23131 0.53096 0.51335 0.52497 0.01331 -0.00116 -0.00357 27.46606 0.53706 0.51994 0.53042 0.01162 -0.00095 -0.00383 27.70081 0.54143 0.52533 0.53616 0.01042 -0.00124 -0.00327 27.93556 0.54492 0.53183 0.54108 0.01031 -0.00144 -0.00351 28.17032 0.54944 0.53704 0.54591 0.00987 -0.00214 -0.00399 28.40507 0.55445 0.54188 0.55058 0.00943 -0.00184 -0.00390 28.63982 0.55703 0.54769 0.55422 0.00881 -0.00221 -0.00365 28.87458 0.56123 0.55250 0.55850 0.00796 -0.00168 -0.00216 29.10933 0.56548 0.55640 0.56273 0.00701 -0.00151 -0.00097 29.34408 0.56951 0.55981 0.56689 0.00642 -0.00165 -0.00039 29.57883 0.57280 0.56406 0.57044 0.00599 -0.00158 -0.00062 29.81359 0.57530 0.56751 0.57352 0.00631 -0.00173 -0.00065 30.04834 0.57623 0.57056 0.57542 0.00575 -0.00092 0.00016 30.28309 0.57855 0.57164 0.57704 0.00480 -0.00137 0.00004 30.51784 0.58005 0.57398 0.57824 0.00380 -0.00154 0.00011 30.75260 0.58026 0.57648 0.57903 0.00325 -0.00113 0.00042 30.98735 0.58199 0.57894 0.57973 0.00262 -0.00089 0.00012 31.22210 0.58381 0.58097 0.58195 0.00177 -0.00170 0.00010 31.45685 0.58612 0.58374 0.58430 0.00197 -0.00183 0.00002 31.69161 0.58829 0.58652 0.58748 0.00104 -0.00154 0.00045 31.92636 0.59146 0.59096 0.59048 0.00013 -0.00154 0.00144 32.16111 0.59416 0.59460 0.59329 0.00027 -0.00184 0.00187 32.39587 0.59689 0.59723 0.59542 -0.00036 -0.00134 0.00213 32.63062 0.59827 0.59942 0.59745 -0.00132 -0.00095 0.00149 32.86537 0.60120 0.60174 0.60001 -0.00174 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-0.00022 0.00106 37.09092 0.67905 0.68242 0.67906 -0.00095 -0.00022 0.00099 37.32567 0.68525 0.68837 0.68508 -0.00098 -0.00002 0.00068 37.56042 0.69146 0.69444 0.69113 -0.00062 -0.00009 0.00042 37.79518 0.69767 0.69989 0.69701 -0.00029 -0.00020 0.00038 38.02993 0.70328 0.70479 0.70224 -0.00026 -0.00028 0.00035 38.26468 0.70819 0.70958 0.70719 -0.00012 -0.00030 0.00019 38.49943 0.71269 0.71361 0.71161 0.00005 -0.00060 0.00040 38.73419 0.71669 0.71732 0.71563 0.00036 -0.00047 0.00032 38.96894 0.72082 0.72129 0.71969 0.00045 -0.00045 0.00012 39.20369 0.72458 0.72467 0.72363 0.00047 -0.00053 0.00004 39.43844 0.72866 0.72842 0.72733 0.00056 -0.00050 0.00001 39.67320 0.73241 0.73216 0.73109 0.00065 -0.00052 0.00014 39.90795 0.73657 0.73653 0.73520 0.00075 -0.00050 -0.00000 40.14270 0.74095 0.74097 0.73972 0.00089 -0.00054 -0.00003 40.37745 0.74523 0.74494 0.74410 0.00093 -0.00040 0.00006 40.61221 0.74956 0.74917 0.74847 0.00103 -0.00030 0.00002 40.84696 0.75371 0.75311 0.75265 0.00106 -0.00027 0.00004 41.08171 0.75764 0.75685 0.75642 0.00099 -0.00025 -0.00007 41.31647 0.76129 0.76047 0.75990 0.00091 -0.00012 -0.00011 41.55122 0.76451 0.76391 0.76356 0.00074 -0.00001 -0.00013 41.78597 0.76796 0.76726 0.76716 0.00080 0.00006 -0.00015 42.02072 0.77152 0.77083 0.77063 0.00075 0.00006 -0.00007 42.25548 0.77527 0.77437 0.77423 0.00075 0.00010 -0.00015 42.49023 0.77885 0.77792 0.77782 0.00075 0.00010 -0.00020 42.72498 0.78219 0.78109 0.78114 0.00086 0.00002 -0.00014 42.95973 0.78533 0.78405 0.78427 0.00080 0.00011 -0.00011 43.19449 0.78837 0.78716 0.78741 0.00091 0.00016 -0.00014 43.42924 0.79133 0.79019 0.79038 0.00094 0.00016 -0.00010 43.66399 0.79435 0.79318 0.79356 0.00103 0.00011 -0.00001 43.89874 0.79747 0.79627 0.79671 0.00119 0.00009 0.00004 44.13350 0.80064 0.79952 0.79990 0.00114 0.00008 0.00002 44.36825 0.80371 0.80267 0.80297 0.00113 0.00011 0.00004 44.60300 0.80680 0.80574 0.80602 0.00109 0.00010 0.00005 44.83776 0.80975 0.80860 0.80900 0.00111 0.00015 0.00002 45.07251 0.81256 0.81150 0.81188 0.00107 0.00019 -0.00003 45.30726 0.81535 0.81431 0.81471 0.00103 0.00015 -0.00007 45.54201 0.81800 0.81698 0.81745 0.00104 0.00013 -0.00011 45.77677 0.82059 0.81950 0.82007 0.00097 0.00014 -0.00015 46.01152 0.82308 0.82205 0.82254 0.00097 0.00012 -0.00014 46.24627 0.82549 0.82444 0.82495 0.00095 0.00010 -0.00012 46.48102 0.82786 0.82677 0.82733 0.00091 0.00007 -0.00014 46.71578 0.83027 0.82909 0.82965 0.00088 0.00003 -0.00012 46.95053 0.83245 0.83128 0.83199 0.00084 0.00005 -0.00012 47.18528 0.83474 0.83358 0.83433 0.00084 0.00004 -0.00010 47.42003 0.83700 0.83585 0.83657 0.00079 0.00004 -0.00007 47.65479 0.83925 0.83817 0.83883 0.00081 0.00006 -0.00009 47.88954 0.84140 0.84038 0.84108 0.00077 0.00011 -0.00010 48.12429 0.84345 0.84245 0.84318 0.00078 0.00008 -0.00009 48.35904 0.84537 0.84445 0.84514 0.00079 0.00008 -0.00010 48.59380 0.84727 0.84633 0.84703 0.00082 0.00011 -0.00012 48.82855 0.84911 0.84818 0.84885 0.00084 0.00013 -0.00007 49.06330 0.85083 0.84997 0.85064 0.00086 0.00009 -0.00003 49.29806 0.85257 0.85171 0.85240 0.00086 0.00007 -0.00007 49.53281 0.85436 0.85348 0.85415 0.00087 0.00008 -0.00010 49.76756 0.85619 0.85523 0.85587 0.00085 0.00007 -0.00009 50.00231 0.85777 0.85692 0.85746 0.00081 0.00007 -0.00007 50.23707 0.85932 0.85852 0.85907 0.00081 0.00007 -0.00009 50.47182 0.86085 0.86010 0.86065 0.00080 0.00004 -0.00007 50.70657 0.86235 0.86158 0.86214 0.00078 0.00007 -0.00007 50.94132 0.86380 0.86302 0.86354 0.00077 0.00010 -0.00005 51.17608 0.86517 0.86441 0.86492 0.00077 0.00010 -0.00002 51.41083 0.86657 0.86576 0.86628 0.00077 0.00011 -0.00002 51.64558 0.86799 0.86721 0.86767 0.00078 0.00007 -0.00003 51.88033 0.86947 0.86871 0.86913 0.00079 0.00004 -0.00005 52.11509 0.87095 0.87017 0.87054 0.00079 0.00001 -0.00005 52.34984 0.87250 0.87168 0.87204 0.00078 0.00001 -0.00003 52.58459 0.87400 0.87323 0.87358 0.00079 0.00000 -0.00003 52.81935 0.87549 0.87476 0.87509 0.00082 0.00001 -0.00004 53.05410 0.87692 0.87617 0.87653 0.00085 0.00001 -0.00004 53.28885 0.87831 0.87753 0.87793 0.00084 -0.00000 -0.00004 53.52360 0.87966 0.87887 0.87927 0.00084 -0.00001 -0.00007 53.75836 0.88094 0.88017 0.88056 0.00084 0.00000 -0.00008 53.99311 0.88218 0.88140 0.88182 0.00082 -0.00001 -0.00010 54.22786 0.88339 0.88262 0.88307 0.00083 -0.00001 -0.00012 54.46261 0.88460 0.88382 0.88428 0.00082 0.00001 -0.00011 54.69737 0.88576 0.88501 0.88545 0.00082 0.00003 -0.00012 54.93212 0.88690 0.88614 0.88659 0.00083 0.00004 -0.00012 55.16687 0.88801 0.88723 0.88771 0.00083 0.00004 -0.00013 55.40162 0.88907 0.88834 0.88879 0.00083 0.00005 -0.00014 55.63638 0.89014 0.88941 0.88986 0.00083 0.00005 -0.00015 55.87113 0.89123 0.89049 0.89097 0.00082 0.00005 -0.00015 56.10588 0.89234 0.89163 0.89210 0.00081 0.00003 -0.00015 56.34063 0.89351 0.89280 0.89327 0.00081 0.00003 -0.00014 56.57539 0.89464 0.89392 0.89440 0.00081 0.00003 -0.00014 56.81014 0.89572 0.89500 0.89548 0.00080 0.00002 -0.00014 57.04489 0.89677 0.89604 0.89653 0.00079 0.00002 -0.00015 57.27965 0.89778 0.89705 0.89755 0.00078 0.00002 -0.00015 57.51440 0.89876 0.89804 0.89854 0.00077 0.00002 -0.00015 57.74915 0.89972 0.89901 0.89949 0.00076 0.00002 -0.00014 57.98390 0.90067 0.89997 0.90045 0.00076 0.00003 -0.00014 58.21866 0.90164 0.90094 0.90142 0.00075 0.00003 -0.00014 58.45341 0.90262 0.90192 0.90240 0.00075 0.00003 -0.00014 58.68816 0.90360 0.90290 0.90338 0.00075 0.00003 -0.00013 58.92291 0.90456 0.90385 0.90433 0.00074 0.00002 -0.00013 59.15767 0.90548 0.90478 0.90526 0.00074 0.00002 -0.00013 59.39242 0.90639 0.90569 0.90617 0.00074 0.00002 -0.00013 59.62717 0.90727 0.90658 0.90706 0.00073 0.00002 -0.00013 59.86192 0.90814 0.90745 0.90793 0.00073 0.00001 -0.00013 60.09668 0.90899 0.90831 0.90878 0.00073 0.00001 -0.00013 60.33143 0.90983 0.90915 0.90962 0.00072 0.00001 -0.00013 60.56618 0.91066 0.90998 0.91045 0.00072 0.00001 -0.00013 60.80094 0.91147 0.91079 0.91126 0.00071 0.00001 -0.00013 61.03569 0.91227 0.91159 0.91206 0.00071 0.00001 -0.00013 61.27044 0.91305 0.91238 0.91285 0.00071 0.00001 -0.00012 61.50519 0.91383 0.91316 0.91363 0.00070 0.00001 -0.00012 61.73995 0.91459 0.91393 0.91439 0.00070 0.00001 -0.00012 61.97470 0.91534 0.91468 0.91514 0.00069 0.00001 -0.00012 62.20945 0.91608 0.91542 0.91588 0.00069 0.00000 -0.00012 62.44420 0.91681 0.91616 0.91662 0.00069 0.00000 -0.00012 62.67896 0.91753 0.91688 0.91734 0.00068 0.00000 -0.00012 62.91371 0.91824 0.91759 0.91805 0.00068 0.00000 -0.00012 63.14846 0.91893 0.91829 0.91874 0.00067 0.00000 -0.00012 63.38321 0.91962 0.91898 0.91944 0.00067 0.00000 -0.00012 63.61797 0.92030 0.91966 0.92012 0.00067 0.00000 -0.00012 63.85272 0.92097 0.92034 0.92079 0.00066 0.00000 -0.00012 64.08747 0.92163 0.92100 0.92145 0.00066 0.00000 -0.00012 64.32222 0.92228 0.92166 0.92210 0.00065 0.00000 -0.00012 64.55698 0.92293 0.92230 0.92275 0.00065 0.00000 -0.00012 64.79173 0.92356 0.92294 0.92338 0.00065 -0.00000 -0.00012 65.02648 0.92418 0.92357 0.92401 0.00064 -0.00000 -0.00012 65.26124 0.92480 0.92419 0.92463 0.00064 -0.00000 -0.00012 65.49599 0.92541 0.92480 0.92524 0.00064 -0.00000 -0.00012 65.73074 0.92601 0.92540 0.92584 0.00063 -0.00000 -0.00011 65.96549 0.92661 0.92600 0.92644 0.00063 -0.00000 -0.00011 66.20025 0.92719 0.92659 0.92702 0.00063 -0.00000 -0.00011 66.43500 0.92777 0.92717 0.92760 0.00062 -0.00000 -0.00011 66.66975 0.92834 0.92775 0.92818 0.00062 -0.00000 -0.00011 66.90450 0.92891 0.92831 0.92874 0.00061 -0.00000 -0.00011 67.13926 0.92946 0.92887 0.92930 0.00061 -0.00000 -0.00011 67.37401 0.93001 0.92943 0.92985 0.00061 -0.00000 -0.00011 67.60876 0.93056 0.92997 0.93039 0.00060 -0.00000 -0.00011 67.84351 0.93109 0.93051 0.93093 0.00060 -0.00000 -0.00011 68.07827 0.93162 0.93105 0.93146 0.00060 -0.00000 -0.00011 68.31302 0.93215 0.93157 0.93199 0.00059 -0.00000 -0.00011 68.54777 0.93266 0.93209 0.93251 0.00059 -0.00000 -0.00011 68.78253 0.93317 0.93261 0.93302 0.00059 -0.00000 -0.00011 69.01728 0.93368 0.93311 0.93352 0.00058 -0.00000 -0.00011 69.25203 0.93418 0.93362 0.93402 0.00058 -0.00000 -0.00011 69.48678 0.93467 0.93411 0.93452 0.00058 -0.00000 -0.00011 69.72154 0.93516 0.93460 0.93501 0.00057 -0.00000 -0.00011 69.95629 0.93564 0.93509 0.93549 0.00057 -0.00001 -0.00011 70.19104 0.93611 0.93556 0.93597 0.00057 -0.00001 -0.00010 The outermost node in the dielectric function lies at epsilon= -1.0 -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.6 % volume of typ 2: 0.4 % volume of typ 3: 1.0 % volume of typ 4: 0.3 % volume of typ 5: 0.9 % total charge # of ion s p d tot ------------------------------------------ 1 0.701 1.522 0.039 2.263 2 0.698 1.527 0.038 2.263 3 0.696 1.491 0.033 2.220 4 0.702 1.509 0.033 2.245 5 0.689 1.453 0.056 2.198 6 0.696 1.492 0.031 2.220 7 0.694 1.427 0.086 2.207 8 0.697 1.443 0.091 2.231 9 0.690 1.459 0.054 2.203 10 0.697 1.520 0.033 2.250 11 0.698 1.500 0.034 2.231 12 0.702 1.529 0.034 2.266 13 0.698 1.506 0.034 2.238 14 0.694 1.489 0.037 2.220 15 0.659 1.466 0.039 2.164 16 0.694 1.489 0.038 2.221 17 0.705 1.526 0.035 2.266 18 0.704 1.523 0.034 2.262 19 0.697 1.503 0.033 2.233 20 0.694 1.507 0.033 2.233 21 0.685 1.456 0.053 2.195 22 0.685 1.434 0.055 2.174 23 0.696 1.490 0.031 2.217 24 0.695 1.490 0.033 2.219 25 0.696 1.511 0.032 2.239 26 0.701 1.527 0.040 2.267 27 0.696 1.523 0.038 2.256 28 0.678 1.504 0.026 2.208 29 0.682 1.528 0.028 2.238 30 0.700 1.449 0.092 2.241 31 0.695 1.424 0.088 2.208 32 0.682 1.471 0.046 2.199 33 0.699 1.511 0.033 2.243 34 0.698 1.506 0.034 2.238 35 0.692 1.490 0.031 2.212 36 0.692 1.478 0.032 2.202 37 0.682 1.462 0.034 2.178 38 0.662 1.424 0.033 2.118 39 0.688 1.489 0.037 2.214 40 0.698 1.508 0.034 2.240 41 0.697 1.508 0.033 2.238 42 0.698 1.505 0.034 2.237 43 0.698 1.513 0.033 2.244 44 0.688 1.487 0.048 2.223 45 0.656 1.273 0.105 2.035 46 0.657 1.271 0.105 2.034 47 0.705 1.534 0.040 2.279 48 0.700 1.540 0.039 2.279 49 0.698 1.504 0.035 2.237 50 0.699 1.517 0.033 2.248 51 0.688 1.457 0.058 2.203 52 0.705 1.523 0.033 2.261 53 0.697 1.441 0.090 2.229 54 0.701 1.455 0.092 2.248 55 0.689 1.476 0.057 2.222 56 0.702 1.525 0.033 2.260 57 0.700 1.513 0.035 2.247 58 0.700 1.529 0.034 2.263 59 0.700 1.515 0.034 2.250 60 0.694 1.489 0.038 2.220 61 0.658 1.453 0.038 2.150 62 0.691 1.471 0.036 2.198 63 0.701 1.495 0.034 2.230 64 0.703 1.524 0.034 2.261 65 0.695 1.491 0.033 2.219 66 0.699 1.509 0.033 2.240 67 0.688 1.455 0.053 2.196 68 0.690 1.445 0.056 2.191 69 0.696 1.503 0.031 2.231 70 0.695 1.482 0.033 2.211 71 0.696 1.502 0.032 2.230 72 0.699 1.515 0.038 2.252 73 0.696 1.524 0.038 2.257 74 0.685 1.512 0.027 2.224 75 0.682 1.543 0.029 2.254 76 0.696 1.438 0.089 2.223 77 0.696 1.428 0.088 2.212 78 0.684 1.477 0.047 2.207 79 0.693 1.497 0.031 2.221 80 0.698 1.497 0.034 2.229 81 0.700 1.514 0.033 2.247 82 0.706 1.523 0.035 2.264 83 0.687 1.491 0.037 2.215 84 0.669 1.481 0.037 2.187 85 0.689 1.493 0.037 2.219 86 0.697 1.496 0.033 2.226 87 0.697 1.504 0.032 2.234 88 0.701 1.514 0.035 2.249 89 0.700 1.520 0.033 2.254 90 0.689 1.492 0.049 2.230 91 0.660 1.312 0.115 2.086 92 0.659 1.296 0.109 2.063 93 0.709 1.549 0.042 2.301 94 0.697 1.533 0.039 2.270 95 0.697 1.487 0.034 2.218 96 0.699 1.530 0.034 2.263 97 0.692 1.445 0.056 2.193 98 0.695 1.504 0.031 2.231 99 0.697 1.427 0.088 2.211 100 0.701 1.460 0.093 2.254 101 0.690 1.470 0.055 2.215 102 0.703 1.527 0.034 2.264 103 0.703 1.511 0.035 2.249 104 0.698 1.515 0.033 2.245 105 0.697 1.500 0.034 2.231 106 0.698 1.496 0.038 2.233 107 0.657 1.453 0.037 2.147 108 0.686 1.448 0.034 2.168 109 0.698 1.487 0.033 2.218 110 0.697 1.500 0.032 2.229 111 0.693 1.479 0.032 2.205 112 0.691 1.491 0.031 2.213 113 0.682 1.431 0.051 2.164 114 0.682 1.433 0.054 2.169 115 0.703 1.520 0.034 2.257 116 0.705 1.510 0.035 2.250 117 0.690 1.481 0.030 2.201 118 0.692 1.494 0.037 2.224 119 0.699 1.529 0.041 2.269 120 0.684 1.524 0.028 2.236 121 0.680 1.495 0.026 2.201 122 0.698 1.417 0.088 2.203 123 0.697 1.394 0.047 2.137 124 0.681 1.472 0.046 2.198 125 0.704 1.522 0.034 2.260 126 0.701 1.500 0.034 2.235 127 0.697 1.494 0.032 2.224 128 0.694 1.477 0.031 2.202 129 0.682 1.443 0.033 2.159 130 0.658 1.376 0.028 2.062 131 0.678 1.450 0.033 2.162 132 0.693 1.466 0.031 2.190 133 0.689 1.480 0.031 2.201 134 0.704 1.513 0.035 2.252 135 0.703 1.519 0.034 2.256 136 0.682 1.463 0.045 2.190 137 0.656 1.283 0.109 2.047 138 0.654 1.268 0.105 2.027 139 0.693 1.494 0.037 2.223 140 0.703 1.554 0.041 2.298 141 0.705 1.520 0.036 2.262 142 0.690 1.482 0.030 2.202 143 0.684 1.437 0.055 2.176 144 0.702 1.527 0.034 2.263 145 0.699 1.452 0.090 2.241 146 0.694 1.407 0.087 2.188 147 0.683 1.435 0.050 2.168 148 0.695 1.505 0.033 2.232 149 0.696 1.495 0.033 2.224 150 0.699 1.502 0.032 2.233 151 0.697 1.492 0.033 2.222 152 0.692 1.476 0.037 2.205 153 0.659 1.464 0.038 2.161 154 0.695 1.487 0.038 2.220 155 0.696 1.495 0.033 2.224 156 0.698 1.516 0.033 2.247 157 0.701 1.516 0.035 2.252 158 0.700 1.530 0.034 2.264 159 0.692 1.464 0.055 2.210 160 0.691 1.458 0.057 2.206 161 0.699 1.509 0.033 2.241 162 0.698 1.506 0.034 2.238 163 0.698 1.508 0.033 2.238 164 0.702 1.519 0.039 2.260 165 0.704 1.547 0.040 2.291 166 0.680 1.513 0.027 2.220 167 0.683 1.521 0.028 2.231 168 0.698 1.438 0.090 2.226 169 0.702 1.467 0.095 2.264 170 0.687 1.489 0.048 2.224 171 0.696 1.505 0.033 2.234 172 0.699 1.508 0.033 2.241 173 0.703 1.536 0.035 2.274 174 0.705 1.530 0.036 2.271 175 0.692 1.507 0.038 2.238 176 0.668 1.473 0.037 2.178 177 0.690 1.504 0.038 2.232 178 0.697 1.498 0.034 2.229 179 0.695 1.506 0.033 2.234 180 0.704 1.523 0.036 2.262 181 0.703 1.530 0.034 2.268 182 0.690 1.497 0.050 2.236 183 0.656 1.279 0.108 2.043 184 0.661 1.307 0.113 2.080 185 0.703 1.531 0.040 2.274 186 0.702 1.546 0.040 2.288 187 0.701 1.499 0.034 2.234 188 0.700 1.520 0.034 2.253 189 0.694 1.450 0.056 2.200 190 0.698 1.506 0.032 2.237 191 0.700 1.443 0.089 2.232 192 0.698 1.448 0.091 2.237 193 0.695 1.474 0.058 2.226 194 0.703 1.523 0.035 2.261 195 0.700 1.506 0.034 2.240 196 0.697 1.512 0.033 2.243 197 0.697 1.498 0.033 2.228 198 0.693 1.478 0.037 2.208 199 0.658 1.461 0.038 2.157 200 0.694 1.471 0.037 2.201 201 0.697 1.495 0.033 2.226 202 0.696 1.503 0.032 2.231 203 0.698 1.497 0.033 2.229 204 0.698 1.506 0.033 2.237 205 0.684 1.439 0.051 2.174 206 0.686 1.435 0.054 2.174 207 0.703 1.524 0.034 2.261 208 0.704 1.516 0.036 2.256 209 0.689 1.480 0.030 2.199 210 0.690 1.490 0.036 2.216 211 0.706 1.552 0.041 2.299 212 0.682 1.516 0.027 2.226 213 0.679 1.522 0.027 2.228 214 0.691 1.401 0.085 2.177 215 0.701 1.466 0.092 2.260 216 0.684 1.474 0.047 2.205 217 0.695 1.501 0.030 2.227 218 0.676 1.411 0.048 2.135 219 0.694 1.494 0.032 2.220 220 0.697 1.491 0.033 2.221 221 0.687 1.480 0.036 2.203 222 0.691 1.472 0.035 2.197 223 0.686 1.493 0.037 2.216 224 0.699 1.485 0.033 2.217 225 0.695 1.510 0.033 2.237 226 0.704 1.509 0.034 2.247 227 0.701 1.521 0.033 2.255 228 0.689 1.487 0.049 2.225 229 0.825 1.027 0.068 1.920 230 0.662 1.301 0.109 2.072 231 0.697 1.508 0.038 2.243 232 0.704 1.550 0.041 2.295 233 0.706 1.513 0.035 2.253 234 0.698 1.504 0.032 2.235 235 0.691 1.454 0.057 2.202 236 0.708 1.506 0.033 2.247 237 0.704 1.458 0.093 2.254 238 0.695 1.431 0.090 2.215 239 0.690 1.451 0.054 2.195 240 0.697 1.524 0.033 2.255 241 0.701 1.508 0.035 2.244 242 0.693 1.507 0.032 2.232 243 0.694 1.492 0.033 2.219 244 0.693 1.491 0.037 2.222 245 0.661 1.472 0.039 2.173 246 0.693 1.470 0.036 2.199 247 0.696 1.493 0.033 2.222 248 0.698 1.508 0.033 2.239 249 0.695 1.487 0.032 2.215 250 0.697 1.503 0.033 2.232 251 0.690 1.453 0.054 2.197 252 0.692 1.444 0.057 2.194 253 0.700 1.497 0.032 2.228 254 0.700 1.496 0.034 2.230 255 0.699 1.505 0.033 2.237 256 0.704 1.531 0.040 2.274 257 0.699 1.532 0.039 2.270 258 0.676 1.502 0.026 2.204 259 0.684 1.517 0.028 2.229 260 0.702 1.443 0.091 2.236 261 0.700 1.442 0.090 2.232 262 0.694 1.482 0.051 2.227 263 0.699 1.513 0.033 2.245 264 0.702 1.496 0.034 2.232 265 0.700 1.517 0.033 2.250 266 0.714 1.487 0.035 2.235 267 0.689 1.494 0.038 2.221 268 0.671 1.365 0.050 2.085 269 0.689 1.475 0.035 2.200 270 0.705 1.503 0.034 2.241 271 0.702 1.507 0.034 2.243 272 0.700 1.494 0.033 2.227 273 0.696 1.501 0.033 2.230 274 0.697 1.496 0.034 2.227 275 0.664 1.317 0.106 2.086 276 0.658 1.290 0.109 2.058 277 0.164 0.002 0.000 0.167 278 0.161 0.002 0.000 0.163 279 0.163 0.002 0.000 0.165 280 0.166 0.002 0.000 0.168 281 0.168 0.003 0.000 0.171 282 0.167 0.002 0.000 0.170 283 0.168 0.002 0.000 0.171 284 0.169 0.002 0.000 0.172 285 0.172 0.003 0.000 0.174 286 0.169 0.002 0.000 0.171 287 0.167 0.002 0.000 0.170 288 0.165 0.002 0.000 0.167 289 0.165 0.002 0.000 0.168 290 0.165 0.002 0.000 0.167 291 0.165 0.002 0.000 0.167 292 0.166 0.002 0.000 0.168 293 0.167 0.002 0.000 0.170 294 0.169 0.002 0.000 0.171 295 0.167 0.002 0.000 0.170 296 0.167 0.002 0.000 0.169 297 0.168 0.002 0.000 0.171 298 0.166 0.002 0.000 0.169 299 0.163 0.002 0.000 0.166 300 0.166 0.002 0.000 0.168 301 0.162 0.002 0.000 0.165 302 0.168 0.002 0.000 0.171 303 0.167 0.002 0.000 0.170 304 0.163 0.002 0.000 0.166 305 0.164 0.002 0.000 0.167 306 0.165 0.003 0.000 0.168 307 0.168 0.003 0.000 0.171 308 0.169 0.002 0.000 0.171 309 0.166 0.003 0.000 0.169 310 0.169 0.003 0.000 0.171 311 0.169 0.003 0.000 0.172 312 0.168 0.002 0.000 0.170 313 0.167 0.002 0.000 0.169 314 0.166 0.002 0.000 0.168 315 0.168 0.002 0.000 0.170 316 0.163 0.002 0.000 0.165 317 0.165 0.002 0.000 0.168 318 0.163 0.002 0.000 0.165 319 0.166 0.002 0.000 0.168 320 0.168 0.002 0.000 0.171 321 0.171 0.002 0.000 0.174 322 0.169 0.002 0.000 0.172 323 0.168 0.002 0.000 0.170 324 0.172 0.003 0.000 0.175 325 0.167 0.002 0.000 0.169 326 0.165 0.002 0.000 0.168 327 0.163 0.002 0.000 0.166 328 0.169 0.003 0.000 0.172 329 0.162 0.002 0.000 0.165 330 0.165 0.002 0.000 0.167 331 0.166 0.002 0.000 0.169 332 0.163 0.003 0.000 0.166 333 0.164 0.002 0.000 0.166 334 0.164 0.002 0.000 0.166 335 0.166 0.002 0.000 0.168 336 0.168 0.002 0.000 0.171 337 0.164 0.002 0.000 0.167 338 0.166 0.002 0.000 0.169 339 0.165 0.002 0.000 0.167 340 0.164 0.002 0.000 0.166 341 0.167 0.002 0.000 0.170 342 0.166 0.002 0.000 0.168 343 0.166 0.002 0.000 0.168 344 0.160 0.003 0.000 0.163 345 0.167 0.002 0.000 0.169 346 0.163 0.003 0.000 0.165 347 0.166 0.002 0.000 0.168 348 0.168 0.002 0.000 0.171 349 0.168 0.002 0.000 0.171 350 0.167 0.002 0.000 0.169 351 0.166 0.002 0.000 0.168 352 0.166 0.002 0.000 0.168 353 0.166 0.002 0.000 0.169 354 0.168 0.003 0.000 0.171 355 0.168 0.002 0.000 0.170 356 0.166 0.002 0.000 0.169 357 0.164 0.002 0.000 0.166 358 0.166 0.002 0.000 0.168 359 0.169 0.003 0.000 0.172 360 0.166 0.003 0.000 0.168 361 0.168 0.003 0.000 0.171 362 0.164 0.002 0.000 0.166 363 0.167 0.002 0.000 0.169 364 0.167 0.002 0.000 0.169 365 0.167 0.002 0.000 0.169 366 0.161 0.002 0.000 0.164 367 0.166 0.002 0.000 0.168 368 0.164 0.002 0.000 0.167 369 0.167 0.002 0.000 0.169 370 0.167 0.002 0.000 0.169 371 0.168 0.002 0.000 0.171 372 0.163 0.002 0.000 0.165 373 0.166 0.002 0.000 0.168 374 0.162 0.002 0.000 0.164 375 0.167 0.002 0.000 0.170 376 0.167 0.002 0.000 0.169 377 0.167 0.002 0.000 0.169 378 0.169 0.002 0.000 0.172 379 0.164 0.002 0.000 0.166 380 0.170 0.002 0.000 0.172 381 0.168 0.003 0.000 0.171 382 0.163 0.002 0.000 0.165 383 0.167 0.003 0.000 0.170 384 0.168 0.002 0.000 0.171 385 0.163 0.002 0.000 0.166 386 0.166 0.002 0.000 0.168 387 0.168 0.002 0.000 0.170 388 0.164 0.003 0.000 0.167 389 0.162 0.002 0.000 0.164 390 0.163 0.002 0.000 0.166 391 0.165 0.002 0.000 0.168 392 0.168 0.002 0.000 0.170 393 0.164 0.002 0.000 0.166 394 0.164 0.002 0.000 0.166 395 0.167 0.002 0.000 0.169 396 0.169 0.002 0.000 0.171 397 0.165 0.002 0.000 0.168 398 0.167 0.002 0.000 0.170 399 0.164 0.002 0.000 0.167 400 0.164 0.002 0.000 0.167 401 0.170 0.003 0.000 0.172 402 0.162 0.002 0.000 0.165 403 0.165 0.002 0.000 0.167 404 0.171 0.002 0.000 0.173 405 0.168 0.002 0.000 0.170 406 0.167 0.002 0.000 0.169 407 0.169 0.002 0.000 0.171 408 0.166 0.002 0.000 0.168 409 0.168 0.002 0.000 0.170 410 0.163 0.002 0.000 0.166 411 0.165 0.002 0.000 0.167 412 0.167 0.003 0.000 0.170 413 0.163 0.002 0.000 0.165 414 0.168 0.002 0.000 0.171 415 0.166 0.003 0.000 0.169 416 0.167 0.003 0.000 0.170 417 0.166 0.003 0.000 0.169 418 0.165 0.002 0.000 0.168 419 0.162 0.002 0.000 0.165 420 0.166 0.002 0.000 0.168 421 0.166 0.002 0.000 0.169 422 0.164 0.002 0.000 0.167 423 0.167 0.002 0.000 0.169 424 0.165 0.002 0.000 0.167 425 0.165 0.002 0.000 0.167 426 0.165 0.002 0.000 0.167 427 0.164 0.002 0.000 0.166 428 0.163 0.002 0.000 0.166 429 0.165 0.002 0.000 0.167 430 0.161 0.002 0.000 0.164 431 0.165 0.002 0.000 0.168 432 0.165 0.002 0.000 0.167 433 0.166 0.002 0.000 0.168 434 0.168 0.002 0.000 0.170 435 0.167 0.002 0.000 0.169 436 0.167 0.002 0.000 0.169 437 0.168 0.003 0.000 0.170 438 0.166 0.002 0.000 0.169 439 0.161 0.002 0.000 0.163 440 0.168 0.003 0.000 0.171 441 0.168 0.002 0.000 0.170 442 0.167 0.002 0.000 0.169 443 0.169 0.003 0.000 0.171 444 0.165 0.002 0.000 0.168 445 0.157 0.004 0.000 0.161 446 0.165 0.002 0.000 0.167 447 1.278 2.851 0.022 4.151 448 1.276 2.875 0.023 4.173 449 1.254 2.908 0.022 4.184 450 1.242 2.919 0.020 4.181 451 1.277 2.881 0.024 4.181 452 1.279 2.891 0.024 4.194 453 1.276 2.883 0.023 4.181 454 1.279 2.884 0.024 4.188 455 1.247 2.935 0.023 4.206 456 1.247 2.913 0.021 4.181 457 1.278 2.875 0.024 4.177 458 1.277 2.876 0.023 4.175 459 1.277 2.872 0.023 4.172 460 1.278 2.882 0.024 4.183 461 1.247 2.930 0.022 4.199 462 1.240 2.910 0.019 4.170 463 1.264 2.921 0.020 4.205 464 1.280 2.878 0.024 4.183 465 1.278 2.879 0.023 4.179 466 1.279 2.877 0.024 4.180 467 1.246 2.907 0.020 4.173 468 1.250 2.910 0.022 4.183 469 1.278 2.900 0.024 4.202 470 1.280 2.874 0.025 4.179 471 1.281 2.871 0.024 4.176 472 1.275 2.879 0.023 4.176 473 1.251 2.931 0.023 4.206 474 1.246 2.901 0.020 4.167 475 1.279 2.879 0.023 4.181 476 1.277 2.871 0.023 4.171 477 1.281 2.878 0.024 4.183 478 1.278 2.874 0.024 4.176 479 1.250 2.918 0.022 4.191 480 1.248 2.918 0.022 4.188 481 1.276 2.880 0.023 4.179 482 1.281 2.874 0.025 4.179 483 0.962 2.216 0.029 3.208 484 0.970 2.258 0.027 3.255 485 0.962 2.223 0.030 3.216 486 0.965 2.238 0.032 3.235 487 0.956 2.205 0.029 3.190 488 0.965 2.243 0.032 3.241 489 0.966 2.228 0.031 3.225 490 0.961 2.204 0.029 3.194 491 0.963 2.219 0.030 3.212 492 0.966 2.241 0.032 3.239 493 0.970 2.237 0.032 3.238 494 0.965 2.243 0.032 3.239 495 1.483 3.729 0.011 5.223 496 1.483 3.731 0.012 5.226 497 1.483 3.734 0.011 5.228 498 1.484 3.731 0.011 5.226 499 1.483 3.730 0.011 5.224 500 1.484 3.728 0.012 5.224 501 1.485 3.732 0.012 5.229 502 1.483 3.729 0.011 5.224 503 1.485 3.737 0.012 5.234 504 1.484 3.737 0.012 5.233 505 1.485 3.734 0.012 5.232 506 1.485 3.742 0.012 5.239 507 1.482 3.732 0.011 5.226 508 1.484 3.731 0.012 5.227 509 1.484 3.727 0.011 5.222 510 1.483 3.728 0.012 5.222 511 1.484 3.734 0.012 5.230 512 1.483 3.727 0.011 5.222 513 1.484 3.732 0.011 5.227 514 1.485 3.743 0.013 5.241 515 1.486 3.739 0.013 5.239 516 1.485 3.731 0.013 5.229 517 1.483 3.728 0.011 5.223 518 1.483 3.735 0.011 5.229 519 1.485 3.726 0.011 5.223 520 1.485 3.736 0.011 5.233 521 1.485 3.741 0.012 5.239 522 1.489 3.709 0.012 5.209 523 1.489 3.713 0.012 5.214 524 1.485 3.700 0.007 5.192 525 1.483 3.749 0.012 5.244 526 1.484 3.729 0.012 5.224 527 1.484 3.737 0.012 5.232 528 1.481 3.720 0.010 5.211 529 1.484 3.723 0.008 5.215 530 1.481 3.703 0.007 5.191 -------------------------------------------------- tot 330.14 674.24 13.85 1018.23 total amount of memory used by VASP MPI-rank0 13618123. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 173202. kBytes fftplans : 123807. kBytes grid : 347673. kBytes one-center: 1628. kBytes wavefun : 12941813. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 31992.188 User time (sec): 31457.868 System time (sec): 534.320 Elapsed time (sec): 32268.531 Maximum memory used (kb): 28436576. Average memory used (kb): N/A Minor page faults: 2709164 Major page faults: 6 Voluntary context switches: 326017