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 23:09:35 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Optical_6FDABAPP_6_geofrom1020 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 = 2970 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 0.72 0.75 NEDOS = 3000 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE N 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 F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 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 = 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 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 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 F 08Apr2002 : energy of atom 4 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 5 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) POSCAR: Optical_6FDABAPP_6_geofrom1020 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 0.843 0.358 0.012- 2 1.32 4 1.44 121 1.46 2 0.896 0.338 0.959- 1 1.32 7 1.48 3 1.52 3 0.859 0.322 0.880- 259 1.09 2 1.52 6 1.58 95 1.71 4 0.775 0.406 0.004- 260 1.09 1 1.44 5 1.55 120 1.57 5 0.741 0.396 0.921- 261 1.14 4 1.55 6 1.57 97 1.57 6 0.767 0.316 0.885- 92 1.48 9 1.54 5 1.57 3 1.58 7 0.969 0.311 0.994- 435 1.22 2 1.48 472 1.49 8 0.923 0.369 0.125- 436 1.22 472 1.44 121 1.52 9 0.766 0.306 0.796- 460 1.38 10 1.52 95 1.53 6 1.54 10 0.779 0.220 0.780- 13 1.38 11 1.49 9 1.52 11 0.853 0.175 0.781- 262 1.09 12 1.49 464 1.49 10 1.49 12 0.846 0.102 0.828- 16 1.39 15 1.43 11 1.49 13 0.711 0.178 0.778- 263 1.09 10 1.38 14 1.40 14 0.705 0.100 0.802- 264 1.08 13 1.40 15 1.41 15 0.772 0.064 0.833- 17 1.38 14 1.41 12 1.43 16 0.900 0.052 0.859- 265 1.08 12 1.39 471 1.40 17 0.784 0.991 0.866- 266 1.09 15 1.38 471 1.39 18 0.899 0.908 0.890- 21 1.40 19 1.40 471 1.44 19 0.978 0.899 0.912- 268 1.09 20 1.40 18 1.40 20 0.018 0.833 0.889- 267 1.09 19 1.40 23 1.40 21 0.860 0.841 0.867- 269 1.09 22 1.39 18 1.40 22 0.900 0.774 0.844- 270 1.09 21 1.39 23 1.41 23 0.982 0.773 0.847- 437 1.39 20 1.40 22 1.41 24 0.067 0.689 0.754- 437 1.39 27 1.41 25 1.41 25 0.149 0.687 0.754- 272 1.09 26 1.39 24 1.41 26 0.190 0.644 0.698- 271 1.08 25 1.39 29 1.43 27 0.029 0.648 0.693- 273 1.07 28 1.38 24 1.41 28 0.070 0.603 0.640- 274 1.09 27 1.38 29 1.42 29 0.153 0.600 0.638- 28 1.42 30 1.42 26 1.43 30 0.191 0.567 0.572- 29 1.42 42 1.48 41 1.50 31 0.373 0.756 0.536- 32 1.32 241 1.49 33 1.49 32 0.414 0.742 0.599- 275 1.08 31 1.32 221 1.50 33 0.337 0.834 0.521- 31 1.49 34 1.52 219 1.59 243 1.62 34 0.399 0.894 0.504- 277 1.11 35 1.48 33 1.52 242 1.55 35 0.452 0.918 0.567- 438 1.43 34 1.48 218 1.54 217 1.61 36 0.494 0.036 0.507- 39 1.39 37 1.41 438 1.43 37 0.444 0.042 0.443- 279 1.08 38 1.40 36 1.41 38 0.405 0.112 0.427- 278 1.09 43 1.39 37 1.40 39 0.520 0.105 0.540- 280 1.08 36 1.39 40 1.40 40 0.483 0.175 0.524- 281 1.09 39 1.40 43 1.40 41 0.150 0.536 0.502- 283 1.10 282 1.11 284 1.11 30 1.50 42 0.276 0.569 0.560- 285 1.09 286 1.10 287 1.11 30 1.48 43 0.420 0.178 0.472- 433 1.09 38 1.39 40 1.40 44 0.864 0.516 0.560- 47 1.38 45 1.39 51 1.49 45 0.827 0.585 0.583- 46 1.39 44 1.39 50 1.47 46 0.781 0.628 0.534- 288 1.09 45 1.39 49 1.40 47 0.850 0.486 0.487- 289 1.09 44 1.38 48 1.41 48 0.800 0.527 0.437- 290 1.09 49 1.40 47 1.41 49 0.768 0.599 0.459- 48 1.40 46 1.40 52 1.53 50 0.849 0.602 0.664- 439 1.23 474 1.43 45 1.47 51 0.915 0.490 0.626- 440 1.22 474 1.43 44 1.49 52 0.718 0.646 0.402- 461 1.40 462 1.40 53 1.52 49 1.53 53 0.746 0.728 0.383- 54 1.39 56 1.43 52 1.52 54 0.702 0.793 0.400- 291 1.08 53 1.39 55 1.42 55 0.732 0.869 0.383- 59 1.40 54 1.42 58 1.44 56 0.820 0.735 0.348- 292 1.09 57 1.37 53 1.43 57 0.853 0.807 0.336- 293 1.09 56 1.37 58 1.40 58 0.811 0.874 0.356- 60 1.39 57 1.40 55 1.44 59 0.706 0.946 0.390- 294 1.08 473 1.39 55 1.40 60 0.832 0.952 0.355- 295 1.08 473 1.37 58 1.39 61 0.768 0.078 0.373- 64 1.40 62 1.40 473 1.43 62 0.836 0.118 0.350- 297 1.09 63 1.38 61 1.40 63 0.838 0.198 0.350- 296 1.08 62 1.38 66 1.39 64 0.703 0.122 0.396- 298 1.09 65 1.40 61 1.40 65 0.705 0.203 0.396- 299 1.09 64 1.40 66 1.40 66 0.773 0.242 0.372- 441 1.39 63 1.39 65 1.40 67 0.717 0.365 0.342- 68 1.39 70 1.39 441 1.40 68 0.718 0.401 0.269- 301 1.09 67 1.39 69 1.40 69 0.649 0.434 0.241- 300 1.09 72 1.40 68 1.40 70 0.654 0.375 0.392- 302 1.09 71 1.39 67 1.39 71 0.588 0.412 0.364- 303 1.09 70 1.39 72 1.40 72 0.581 0.434 0.286- 69 1.40 71 1.40 73 1.53 73 0.501 0.459 0.254- 74 1.52 72 1.53 85 1.55 84 1.55 74 0.440 0.397 0.266- 75 1.40 76 1.46 73 1.52 75 0.372 0.389 0.221- 304 1.08 74 1.40 78 1.41 76 0.436 0.339 0.329- 305 1.08 77 1.37 74 1.46 77 0.368 0.297 0.322- 306 1.08 76 1.37 78 1.43 78 0.329 0.328 0.255- 442 1.34 75 1.41 77 1.43 79 0.208 0.317 0.180- 442 1.38 80 1.39 82 1.40 80 0.187 0.267 0.120- 308 1.09 79 1.39 81 1.39 81 0.114 0.272 0.085- 307 1.08 80 1.39 86 1.41 82 0.158 0.377 0.203- 309 1.10 83 1.39 79 1.40 83 0.086 0.383 0.166- 310 1.08 82 1.39 86 1.41 84 0.505 0.479 0.166- 312 1.10 311 1.10 313 1.10 73 1.55 85 0.478 0.532 0.301- 316 1.10 314 1.10 315 1.10 73 1.55 86 0.061 0.330 0.109- 81 1.41 83 1.41 472 1.45 87 0.652 0.115 0.973- 90 1.39 94 1.39 88 1.42 88 0.611 0.174 0.933- 89 1.38 87 1.42 93 1.44 89 0.644 0.243 0.910- 317 1.12 88 1.38 92 1.41 90 0.730 0.127 0.990- 87 1.39 91 1.39 112 1.45 91 0.766 0.192 0.959- 319 1.09 92 1.38 90 1.39 92 0.725 0.250 0.921- 91 1.38 89 1.41 6 1.48 93 0.529 0.155 0.935- 443 1.23 88 1.44 476 1.49 94 0.597 0.065 0.007- 476 1.35 444 1.36 87 1.39 95 0.835 0.363 0.793- 463 1.39 96 1.52 9 1.53 3 1.71 96 0.800 0.444 0.798- 99 1.42 97 1.46 95 1.52 97 0.787 0.464 0.880- 320 1.11 96 1.46 98 1.47 5 1.57 98 0.754 0.541 0.895- 102 1.35 101 1.43 97 1.47 99 0.753 0.483 0.743- 321 1.10 100 1.40 96 1.42 100 0.714 0.552 0.761- 322 1.09 99 1.40 101 1.42 101 0.720 0.588 0.835- 103 1.41 100 1.42 98 1.43 102 0.762 0.585 0.960- 323 1.08 98 1.35 475 1.39 103 0.708 0.662 0.868- 324 1.09 475 1.37 101 1.41 104 0.749 0.722 0.996- 107 1.39 105 1.41 475 1.42 105 0.798 0.709 0.061- 326 1.08 106 1.38 104 1.41 106 0.829 0.770 0.102- 325 1.09 105 1.38 109 1.39 107 0.722 0.797 0.984- 327 1.09 108 1.39 104 1.39 108 0.753 0.859 0.026- 328 1.09 107 1.39 109 1.39 109 0.813 0.846 0.078- 445 1.38 106 1.39 108 1.39 110 0.828 0.976 0.114- 113 1.37 111 1.39 445 1.39 111 0.812 0.021 0.049- 330 1.08 110 1.39 112 1.40 112 0.763 0.086 0.056- 111 1.40 115 1.42 90 1.45 113 0.805 0.001 0.186- 331 1.08 110 1.37 114 1.39 114 0.759 0.068 0.193- 332 1.07 115 1.38 113 1.39 115 0.736 0.112 0.130- 114 1.38 112 1.42 116 1.55 116 0.688 0.186 0.145- 127 1.52 128 1.53 117 1.54 115 1.55 117 0.735 0.259 0.121- 119 1.34 118 1.51 116 1.54 118 0.822 0.265 0.130- 333 1.09 318 1.12 117 1.51 121 1.57 119 0.703 0.328 0.105- 334 1.09 117 1.34 120 1.47 120 0.759 0.391 0.093- 335 1.09 119 1.47 4 1.57 121 1.61 121 0.842 0.348 0.096- 1 1.46 8 1.52 118 1.57 120 1.61 122 0.954 0.514 0.933- 446 1.27 123 1.44 125 1.46 123 0.927 0.586 0.900- 337 1.09 124 1.37 122 1.44 124 0.908 0.589 0.823- 336 1.07 123 1.37 129 1.42 125 0.983 0.459 0.875- 338 1.08 126 1.38 122 1.46 126 0.971 0.467 0.796- 339 1.09 125 1.38 129 1.42 127 0.675 0.198 0.232- 341 1.08 342 1.09 340 1.09 116 1.52 128 0.606 0.191 0.111- 343 1.09 345 1.09 344 1.10 116 1.53 129 0.923 0.529 0.769- 124 1.42 126 1.42 474 1.43 130 0.202 0.928 0.956- 131 1.38 133 1.42 137 1.50 131 0.278 0.942 0.975- 132 1.37 130 1.38 136 1.43 132 0.332 0.979 0.930- 346 1.07 131 1.37 135 1.38 133 0.179 0.953 0.881- 347 1.09 134 1.41 130 1.42 134 0.234 0.986 0.830- 348 1.10 133 1.41 135 1.42 135 0.313 0.997 0.854- 132 1.38 134 1.42 138 1.46 136 0.302 0.902 0.045- 447 1.23 478 1.39 131 1.43 137 0.169 0.889 0.027- 448 1.24 478 1.45 130 1.50 138 0.385 0.022 0.817- 466 1.37 139 1.40 135 1.46 139 0.455 0.979 0.818- 138 1.40 140 1.44 142 1.53 140 0.523 0.013 0.784- 349 1.08 141 1.42 139 1.44 141 0.583 0.965 0.754- 145 1.41 140 1.42 144 1.45 142 0.463 0.894 0.842- 229 1.50 143 1.52 139 1.53 228 1.54 143 0.535 0.845 0.827- 350 1.10 351 1.10 144 1.47 142 1.52 144 0.588 0.882 0.771- 146 1.35 141 1.45 143 1.47 145 0.643 0.981 0.701- 352 1.09 477 1.38 141 1.41 146 0.650 0.853 0.731- 353 1.08 144 1.35 477 1.41 147 0.769 0.914 0.687- 148 1.39 150 1.39 477 1.42 148 0.810 0.844 0.686- 355 1.10 147 1.39 149 1.40 149 0.890 0.845 0.700- 354 1.09 152 1.39 148 1.40 150 0.809 0.984 0.694- 356 1.09 151 1.38 147 1.39 151 0.887 0.983 0.712- 357 1.08 150 1.38 152 1.40 152 0.930 0.914 0.717- 149 1.39 151 1.40 214 1.50 153 0.054 0.015 0.528- 449 1.43 156 1.51 154 1.53 200 1.58 154 0.049 0.982 0.446- 359 1.08 155 1.47 153 1.53 207 1.66 155 0.036 0.045 0.389- 358 1.08 158 1.37 154 1.47 156 0.097 0.092 0.531- 360 1.08 157 1.35 153 1.51 157 0.106 0.138 0.467- 361 1.09 156 1.35 158 1.45 158 0.070 0.117 0.394- 155 1.37 157 1.45 159 1.55 159 0.084 0.164 0.318- 160 1.52 170 1.53 171 1.54 158 1.55 160 0.127 0.105 0.266- 161 1.39 162 1.45 159 1.52 161 0.205 0.103 0.245- 362 1.09 160 1.39 164 1.40 162 0.088 0.038 0.233- 363 1.08 163 1.37 160 1.45 163 0.143 0.992 0.197- 364 1.08 162 1.37 164 1.42 164 0.214 0.034 0.204- 450 1.36 161 1.40 163 1.42 165 0.339 0.046 0.141- 450 1.37 168 1.40 166 1.41 166 0.326 0.091 0.073- 366 1.09 167 1.39 165 1.41 167 0.388 0.106 0.024- 365 1.09 166 1.39 172 1.40 168 0.415 0.031 0.166- 367 1.10 169 1.37 165 1.40 169 0.476 0.046 0.117- 368 1.08 168 1.37 172 1.40 170 0.133 0.236 0.337- 369 1.09 370 1.10 371 1.10 159 1.53 171 0.015 0.190 0.267- 372 1.09 374 1.09 373 1.10 159 1.54 172 0.462 0.079 0.043- 169 1.40 167 1.40 476 1.41 173 0.162 0.489 0.920- 176 1.38 174 1.39 180 1.45 174 0.201 0.556 0.896- 175 1.38 173 1.39 179 1.49 175 0.252 0.551 0.834- 375 1.09 174 1.38 178 1.40 176 0.161 0.419 0.881- 376 1.09 173 1.38 177 1.38 177 0.201 0.418 0.811- 377 1.09 176 1.38 178 1.40 178 0.249 0.481 0.792- 175 1.40 177 1.40 181 1.47 179 0.173 0.623 0.944- 451 1.22 480 1.42 174 1.49 180 0.123 0.507 0.993- 452 1.20 480 1.42 173 1.45 181 0.300 0.472 0.724- 468 1.38 467 1.43 182 1.46 178 1.47 182 0.364 0.417 0.726- 183 1.38 185 1.42 181 1.46 183 0.424 0.436 0.675- 378 1.08 182 1.38 184 1.38 184 0.483 0.382 0.667- 183 1.38 188 1.39 187 1.45 185 0.361 0.347 0.770- 379 1.08 186 1.37 182 1.42 186 0.419 0.293 0.763- 380 1.08 185 1.37 187 1.40 187 0.480 0.311 0.712- 189 1.37 186 1.40 184 1.45 188 0.551 0.381 0.623- 381 1.09 479 1.37 184 1.39 189 0.546 0.270 0.696- 382 1.07 187 1.37 479 1.37 190 0.656 0.285 0.610- 193 1.38 479 1.38 191 1.39 191 0.712 0.333 0.575- 384 1.09 192 1.38 190 1.39 192 0.777 0.296 0.544- 383 1.08 191 1.38 195 1.39 193 0.666 0.206 0.618- 385 1.08 194 1.36 190 1.38 194 0.731 0.171 0.590- 386 1.08 193 1.36 195 1.38 195 0.785 0.216 0.550- 453 1.36 194 1.38 192 1.39 196 0.863 0.108 0.524- 199 1.33 453 1.37 197 1.41 197 0.810 0.045 0.523- 388 1.09 198 1.38 196 1.41 198 0.835 0.969 0.535- 387 1.10 197 1.38 201 1.40 199 0.937 0.096 0.541- 389 1.08 196 1.33 200 1.44 200 0.968 0.020 0.560- 390 1.10 199 1.44 201 1.51 153 1.58 201 0.914 0.952 0.547- 198 1.40 202 1.41 200 1.51 202 0.937 0.874 0.540- 203 1.40 201 1.41 213 1.51 203 0.014 0.854 0.521- 202 1.40 204 1.46 205 1.53 204 0.024 0.810 0.449- 391 1.09 203 1.46 246 1.55 247 1.55 205 0.088 0.887 0.557- 392 1.09 449 1.40 206 1.52 203 1.53 206 0.151 0.881 0.495- 393 1.08 205 1.52 245 1.54 207 1.54 207 0.119 0.920 0.421- 247 1.52 256 1.53 206 1.54 154 1.66 208 0.273 0.745 0.284- 209 1.38 211 1.39 454 1.40 209 0.325 0.802 0.260- 395 1.09 208 1.38 210 1.39 210 0.310 0.846 0.194- 394 1.07 209 1.39 215 1.40 211 0.207 0.729 0.240- 396 1.09 208 1.39 212 1.39 212 0.191 0.773 0.174- 397 1.10 211 1.39 215 1.40 213 0.878 0.810 0.524- 400 1.09 399 1.09 398 1.10 202 1.51 214 0.016 0.921 0.728- 402 1.08 403 1.09 401 1.10 152 1.50 215 0.242 0.832 0.150- 212 1.40 210 1.40 478 1.42 216 0.317 0.943 0.616- 223 1.43 217 1.46 219 1.48 217 0.399 0.950 0.638- 216 1.46 222 1.49 218 1.52 35 1.61 218 0.450 0.878 0.648- 404 1.09 217 1.52 35 1.54 221 1.61 219 0.292 0.864 0.596- 405 1.09 216 1.48 220 1.53 33 1.59 220 0.315 0.811 0.664- 406 1.09 465 1.41 219 1.53 221 1.56 221 0.405 0.797 0.666- 32 1.50 220 1.56 224 1.60 218 1.61 222 0.410 0.034 0.654- 455 1.29 482 1.34 217 1.49 223 0.287 0.019 0.601- 456 1.23 216 1.43 482 1.44 224 0.424 0.737 0.734- 469 1.39 470 1.42 225 1.50 221 1.60 225 0.419 0.753 0.820- 226 1.38 228 1.50 224 1.50 226 0.419 0.695 0.874- 407 1.09 225 1.38 227 1.46 227 0.441 0.717 0.954- 231 1.41 230 1.45 226 1.46 228 0.396 0.834 0.842- 408 1.09 229 1.47 225 1.50 142 1.54 229 0.432 0.859 0.916- 409 1.07 230 1.44 228 1.47 142 1.50 230 0.469 0.796 0.958- 232 1.33 229 1.44 227 1.45 231 0.464 0.682 0.025- 410 1.09 481 1.40 227 1.41 232 0.518 0.803 0.018- 411 1.07 230 1.33 481 1.39 233 0.525 0.748 0.144- 234 1.39 236 1.41 481 1.42 234 0.502 0.695 0.201- 413 1.09 233 1.39 235 1.39 235 0.509 0.714 0.279- 412 1.09 234 1.39 238 1.39 236 0.556 0.820 0.168- 414 1.07 237 1.38 233 1.41 237 0.564 0.839 0.246- 415 1.09 236 1.38 238 1.38 238 0.539 0.786 0.302- 237 1.38 457 1.39 235 1.39 239 0.472 0.792 0.417- 240 1.34 457 1.38 242 1.50 240 0.457 0.718 0.435- 417 1.09 239 1.34 241 1.51 241 0.376 0.704 0.466- 416 1.09 31 1.49 244 1.49 240 1.51 242 0.414 0.857 0.423- 418 1.10 239 1.50 34 1.55 243 1.59 243 0.326 0.828 0.428- 419 1.09 244 1.48 242 1.59 33 1.62 244 0.320 0.743 0.412- 454 1.35 243 1.48 241 1.49 245 0.164 0.794 0.481- 276 1.10 257 1.51 246 1.52 206 1.54 246 0.102 0.775 0.420- 248 1.45 247 1.52 245 1.52 204 1.55 247 0.074 0.852 0.387- 420 1.08 207 1.52 246 1.52 204 1.55 248 0.098 0.698 0.387- 421 1.10 249 1.38 246 1.45 249 0.049 0.674 0.327- 422 1.10 248 1.38 250 1.41 250 0.993 0.729 0.305- 458 1.34 249 1.41 251 0.994 0.698 0.169- 252 1.38 254 1.39 458 1.39 252 0.004 0.619 0.174- 424 1.09 253 1.37 251 1.38 253 0.047 0.584 0.116- 423 1.08 252 1.37 258 1.40 254 0.012 0.742 0.104- 425 1.09 251 1.39 255 1.39 255 0.053 0.706 0.044- 426 1.09 254 1.39 258 1.40 256 0.186 0.956 0.374- 429 1.08 428 1.08 427 1.09 207 1.53 257 0.149 0.740 0.549- 430 1.10 431 1.10 432 1.10 245 1.51 258 0.075 0.628 0.053- 255 1.40 253 1.40 480 1.40 259 0.886 0.267 0.862- 3 1.09 260 0.802 0.464 0.006- 4 1.09 261 0.675 0.405 0.911- 5 1.14 262 0.906 0.207 0.794- 11 1.09 263 0.658 0.211 0.772- 13 1.09 264 0.649 0.073 0.808- 14 1.08 265 0.963 0.055 0.860- 16 1.08 266 0.741 0.947 0.880- 17 1.09 267 0.080 0.827 0.900- 20 1.09 268 0.008 0.946 0.942- 19 1.09 269 0.798 0.843 0.854- 21 1.09 270 0.865 0.729 0.816- 22 1.09 271 0.253 0.646 0.702- 26 1.08 272 0.181 0.717 0.800- 25 1.09 273 0.967 0.650 0.690- 27 1.07 274 0.038 0.566 0.600- 28 1.09 275 0.447 0.688 0.605- 32 1.08 276 0.221 0.781 0.456- 245 1.10 277 0.365 0.947 0.490- 34 1.11 278 0.361 0.114 0.381- 38 1.09 279 0.434 0.993 0.404- 37 1.08 280 0.567 0.103 0.582- 39 1.08 281 0.499 0.229 0.555- 40 1.09 282 0.185 0.550 0.450- 41 1.11 283 0.092 0.562 0.492- 41 1.10 284 0.143 0.472 0.501- 41 1.11 285 0.309 0.602 0.603- 42 1.09 286 0.286 0.593 0.502- 42 1.10 287 0.301 0.509 0.556- 42 1.11 288 0.755 0.683 0.553- 46 1.09 289 0.877 0.432 0.468- 47 1.09 290 0.786 0.503 0.381- 48 1.09 291 0.645 0.787 0.427- 54 1.08 292 0.855 0.683 0.335- 56 1.09 293 0.913 0.812 0.317- 57 1.09 294 0.649 0.969 0.405- 59 1.08 295 0.889 0.977 0.345- 60 1.08 296 0.890 0.229 0.333- 63 1.08 297 0.888 0.086 0.332- 62 1.09 298 0.650 0.093 0.416- 64 1.09 299 0.652 0.234 0.411- 65 1.09 300 0.649 0.458 0.183- 69 1.09 301 0.771 0.399 0.234- 68 1.09 302 0.657 0.354 0.451- 70 1.09 303 0.539 0.420 0.404- 71 1.09 304 0.356 0.419 0.168- 75 1.08 305 0.479 0.329 0.374- 76 1.08 306 0.347 0.250 0.358- 77 1.08 307 0.099 0.232 0.039- 81 1.08 308 0.227 0.219 0.105- 80 1.09 309 0.172 0.416 0.252- 82 1.10 310 0.049 0.429 0.185- 83 1.08 311 0.447 0.499 0.146- 84 1.10 312 0.519 0.428 0.130- 84 1.10 313 0.547 0.526 0.154- 84 1.10 314 0.471 0.518 0.363- 85 1.10 315 0.422 0.556 0.280- 85 1.10 316 0.524 0.575 0.295- 85 1.10 317 0.610 0.296 0.892- 89 1.12 318 0.856 0.220 0.097- 118 1.12 319 0.826 0.205 0.974- 91 1.09 320 0.846 0.462 0.906- 97 1.11 321 0.747 0.461 0.683- 99 1.10 322 0.680 0.580 0.715- 100 1.09 323 0.790 0.573 0.014- 102 1.08 324 0.688 0.717 0.844- 103 1.09 325 0.866 0.762 0.153- 106 1.09 326 0.816 0.651 0.078- 105 1.08 327 0.680 0.809 0.939- 107 1.09 328 0.733 0.918 0.013- 108 1.09 329 0.653 0.997 0.081- 444 0.97 330 0.834 0.003 0.993- 111 1.08 331 0.821 0.967 0.237- 113 1.08 332 0.740 0.085 0.249- 114 1.07 333 0.840 0.261 0.190- 118 1.09 334 0.641 0.338 0.096- 119 1.09 335 0.750 0.446 0.122- 120 1.09 336 0.880 0.640 0.800- 124 1.07 337 0.916 0.635 0.939- 123 1.09 338 0.014 0.408 0.895- 125 1.08 339 0.993 0.423 0.755- 126 1.09 340 0.640 0.250 0.242- 127 1.09 341 0.730 0.203 0.262- 127 1.08 342 0.642 0.150 0.258- 127 1.09 343 0.604 0.204 0.049- 128 1.09 344 0.572 0.239 0.139- 128 1.10 345 0.574 0.138 0.125- 128 1.09 346 0.388 0.994 0.953- 132 1.07 347 0.120 0.945 0.858- 133 1.09 348 0.217 0.001 0.770- 134 1.10 349 0.528 0.076 0.781- 140 1.08 350 0.507 0.788 0.817- 143 1.10 351 0.568 0.835 0.881- 143 1.10 352 0.655 0.036 0.670- 145 1.09 353 0.672 0.794 0.729- 146 1.08 354 0.920 0.789 0.700- 149 1.09 355 0.781 0.789 0.674- 148 1.10 356 0.779 0.039 0.687- 150 1.09 357 0.917 0.038 0.719- 151 1.08 358 0.003 0.028 0.338- 155 1.08 359 0.999 0.945 0.442- 154 1.08 360 0.120 0.111 0.586- 156 1.08 361 0.137 0.193 0.472- 157 1.09 362 0.249 0.148 0.256- 161 1.09 363 0.027 0.023 0.234- 162 1.08 364 0.131 0.940 0.164- 163 1.08 365 0.383 0.136 0.968- 167 1.09 366 0.268 0.111 0.057- 166 1.09 367 0.429 0.007 0.223- 168 1.10 368 0.533 0.029 0.136- 169 1.08 369 0.142 0.271 0.286- 170 1.09 370 0.190 0.220 0.362- 170 1.10 371 0.102 0.272 0.381- 170 1.10 372 0.975 0.141 0.254- 171 1.09 373 0.038 0.208 0.211- 171 1.10 374 0.984 0.239 0.293- 171 1.09 375 0.290 0.599 0.818- 175 1.09 376 0.127 0.370 0.902- 176 1.09 377 0.196 0.370 0.770- 177 1.09 378 0.426 0.490 0.644- 183 1.08 379 0.314 0.337 0.811- 185 1.08 380 0.421 0.240 0.797- 186 1.08 381 0.575 0.420 0.580- 188 1.09 382 0.567 0.217 0.720- 189 1.07 383 0.822 0.328 0.513- 192 1.08 384 0.704 0.396 0.572- 191 1.09 385 0.623 0.171 0.647- 193 1.08 386 0.740 0.110 0.601- 194 1.08 387 0.791 0.923 0.526- 198 1.10 388 0.748 0.055 0.511- 197 1.09 389 0.971 0.149 0.549- 199 1.08 390 0.980 0.022 0.623- 200 1.10 391 0.974 0.782 0.421- 204 1.09 392 0.101 0.852 0.609- 205 1.09 393 0.200 0.915 0.516- 206 1.08 394 0.353 0.888 0.179- 210 1.07 395 0.380 0.811 0.290- 209 1.09 396 0.166 0.685 0.259- 211 1.09 397 0.138 0.762 0.141- 212 1.10 398 0.903 0.753 0.539- 213 1.10 399 0.860 0.810 0.463- 213 1.09 400 0.825 0.816 0.559- 213 1.09 401 0.034 0.976 0.700- 214 1.10 402 0.048 0.872 0.705- 214 1.08 403 0.034 0.928 0.788- 214 1.09 404 0.501 0.888 0.683- 218 1.09 405 0.229 0.861 0.593- 219 1.09 406 0.287 0.754 0.658- 220 1.09 407 0.411 0.634 0.857- 226 1.09 408 0.335 0.849 0.831- 228 1.09 409 0.404 0.896 0.957- 229 1.07 410 0.451 0.625 0.050- 231 1.09 411 0.550 0.853 0.036- 232 1.07 412 0.485 0.675 0.322- 235 1.09 413 0.474 0.640 0.185- 234 1.09 414 0.569 0.866 0.128- 236 1.07 415 0.582 0.897 0.264- 237 1.09 416 0.366 0.642 0.479- 241 1.09 417 0.500 0.671 0.431- 240 1.09 418 0.425 0.898 0.376- 242 1.10 419 0.287 0.867 0.398- 243 1.09 420 0.045 0.854 0.331- 247 1.08 421 0.139 0.654 0.408- 248 1.10 422 0.060 0.615 0.305- 249 1.10 423 0.058 0.522 0.116- 253 1.08 424 0.980 0.585 0.221- 252 1.09 425 0.999 0.804 0.101- 254 1.09 426 0.071 0.739 0.993- 255 1.09 427 0.170 0.015 0.355- 256 1.09 428 0.196 0.927 0.319- 256 1.08 429 0.236 0.967 0.412- 256 1.08 430 0.175 0.682 0.537- 257 1.10 431 0.087 0.729 0.558- 257 1.10 432 0.175 0.758 0.604- 257 1.10 433 0.385 0.231 0.468- 43 1.09 434 0.339 0.129 0.632- 482 1.02 435 0.019 0.275 0.958- 7 1.22 436 0.936 0.401 0.187- 8 1.22 437 0.029 0.713 0.821- 24 1.39 23 1.39 438 0.517 0.964 0.542- 35 1.43 36 1.43 439 0.833 0.662 0.698- 50 1.23 440 0.964 0.439 0.624- 51 1.22 441 0.782 0.321 0.364- 66 1.39 67 1.40 442 0.267 0.289 0.228- 78 1.34 79 1.38 443 0.475 0.187 0.900- 93 1.23 444 0.606 1.000 0.050- 329 0.97 94 1.36 445 0.861 0.903 0.109- 109 1.38 110 1.39 446 0.950 0.501 0.006- 122 1.27 447 0.370 0.891 0.064- 136 1.23 448 0.100 0.876 0.044- 137 1.24 449 0.088 0.964 0.584- 205 1.40 153 1.43 450 0.283 0.004 0.178- 164 1.36 165 1.37 451 0.188 0.692 0.939- 179 1.22 452 0.103 0.458 0.039- 180 1.20 453 0.846 0.185 0.511- 195 1.36 196 1.37 454 0.291 0.703 0.352- 244 1.35 208 1.40 455 0.473 0.070 0.674- 222 1.29 456 0.232 0.046 0.563- 223 1.23 457 0.539 0.813 0.378- 239 1.38 238 1.39 458 0.964 0.738 0.233- 250 1.34 251 1.39 459 0.582 0.389 0.904- 460 0.700 0.332 0.758- 9 1.38 461 0.710 0.604 0.333- 52 1.40 462 0.642 0.649 0.434- 52 1.40 463 0.884 0.350 0.730- 95 1.39 464 0.868 0.152 0.699- 11 1.49 465 0.283 0.845 0.731- 220 1.41 466 0.382 0.097 0.792- 138 1.37 467 0.250 0.449 0.661- 181 1.43 468 0.330 0.544 0.705- 181 1.38 469 0.372 0.676 0.721- 224 1.39 470 0.498 0.704 0.715- 224 1.42 471 0.863 0.983 0.880- 17 1.39 16 1.40 18 1.44 472 0.983 0.336 0.077- 8 1.44 86 1.45 7 1.49 473 0.767 0.995 0.372- 60 1.37 59 1.39 61 1.43 474 0.898 0.540 0.690- 50 1.43 129 1.43 51 1.43 475 0.734 0.659 0.944- 103 1.37 102 1.39 104 1.42 476 0.524 0.090 0.991- 94 1.35 172 1.41 93 1.49 477 0.686 0.914 0.690- 145 1.38 146 1.41 147 1.42 478 0.234 0.872 0.078- 136 1.39 215 1.42 137 1.45 479 0.588 0.313 0.643- 188 1.37 189 1.37 190 1.38 480 0.121 0.589 0.999- 258 1.40 179 1.42 180 1.42 481 0.511 0.736 0.064- 232 1.39 231 1.40 233 1.42 482 0.343 0.070 0.636- 434 1.02 222 1.34 223 1.44 LATTYP: Found a simple cubic cell. ALAT = 17.1728347300 Lattice vectors: A1 = ( 17.1728347300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 17.1728347300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 17.1728347300) 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 : 5064.3763 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 position of ions in fractional coordinates (direct lattice) 0.843127130 0.357637230 0.011723510 0.895693820 0.337615400 0.959200210 0.858826190 0.321796240 0.880461850 0.774754770 0.405816130 0.004098010 0.740808690 0.396436350 0.920994390 0.767054910 0.316384840 0.885379510 0.969460680 0.310861670 0.994396200 0.923201290 0.368932650 0.124954910 0.766144750 0.306448180 0.796232660 0.779108070 0.220234630 0.780192600 0.853203550 0.174913700 0.781437150 0.845705010 0.102165380 0.827783170 0.710954560 0.177627280 0.777884530 0.705043920 0.100090170 0.801536510 0.771777070 0.064257650 0.833322980 0.900375630 0.051606780 0.858851000 0.783559250 0.991403850 0.865544210 0.899415930 0.908232360 0.890151470 0.977651460 0.899470180 0.911799500 0.018053760 0.832503860 0.889139460 0.860271760 0.840763100 0.866583820 0.899785000 0.773669130 0.844463540 0.981638300 0.773078220 0.847024340 0.066685280 0.688517250 0.753688690 0.148872490 0.686591790 0.753943200 0.189648870 0.644351930 0.698081540 0.029217980 0.648349260 0.693000140 0.069808110 0.602729030 0.640389780 0.152560580 0.599901430 0.637922090 0.190935160 0.566743260 0.572405820 0.372543510 0.755598790 0.535899020 0.414291560 0.741556420 0.598759920 0.336737200 0.833518500 0.520959730 0.398726070 0.894230930 0.503585710 0.452266820 0.917624080 0.567175400 0.493914390 0.035772570 0.506950720 0.443660140 0.042295320 0.442641080 0.404952890 0.112305120 0.426902100 0.520258640 0.104979680 0.539905700 0.483029760 0.175490340 0.523614020 0.149641750 0.535809880 0.501632110 0.276339210 0.568718930 0.559765360 0.420254620 0.178024150 0.471834230 0.863962340 0.516384280 0.560288840 0.827261010 0.584731940 0.583281050 0.780600500 0.628270240 0.533948670 0.850389040 0.485799260 0.486973370 0.800021020 0.527125390 0.437177810 0.767830610 0.599063080 0.458659100 0.849289790 0.601630320 0.663997490 0.914731450 0.489561430 0.625601900 0.717603920 0.646180160 0.402173150 0.745762340 0.727815830 0.383241960 0.701977240 0.793496460 0.400456990 0.731657260 0.868848820 0.382615900 0.820465960 0.734628430 0.347745310 0.852541440 0.806713000 0.335722260 0.810891430 0.873764120 0.355715260 0.705571930 0.945976970 0.389941030 0.832225550 0.951602860 0.354561240 0.768007780 0.078041030 0.372637120 0.835630170 0.117693770 0.349957170 0.837771030 0.198055840 0.350398570 0.703376850 0.121706440 0.396152640 0.705234990 0.202936310 0.396128100 0.772718740 0.241539020 0.371635420 0.717441240 0.365236530 0.342097220 0.717996670 0.400577770 0.269377320 0.649070970 0.433574790 0.241341680 0.654370480 0.375409490 0.391920040 0.587916800 0.411941110 0.364171150 0.580960440 0.434349340 0.285871800 0.501450220 0.458778350 0.253863230 0.439788620 0.396528020 0.266272680 0.372336630 0.389011900 0.220791940 0.436032440 0.339124540 0.328982510 0.368000390 0.297478890 0.322335740 0.329369630 0.327765770 0.255157690 0.208249930 0.316671920 0.180316440 0.187365540 0.266686560 0.119833690 0.114413830 0.272482000 0.084640060 0.158232040 0.377016850 0.202609360 0.086287320 0.382977610 0.166237410 0.504556490 0.479361250 0.166177640 0.477732900 0.531902870 0.300872530 0.061313780 0.329959240 0.108593900 0.652306900 0.114542610 0.973351490 0.611160770 0.173655740 0.933013370 0.644380800 0.243374850 0.909831560 0.730307310 0.126626730 0.990352380 0.766114240 0.192299680 0.959350060 0.725378220 0.250020440 0.920627550 0.529191980 0.155223180 0.934828140 0.597267960 0.065344890 0.006657390 0.835070190 0.363269360 0.793061170 0.800091380 0.444129340 0.798015280 0.787314630 0.463723780 0.879983470 0.754407820 0.541086970 0.894855640 0.753102990 0.482961520 0.742553560 0.714115260 0.552364880 0.760852070 0.719930950 0.587608060 0.835141330 0.761506640 0.585096540 0.959901950 0.707583490 0.661769870 0.868379670 0.749281100 0.721626500 0.995859050 0.798006130 0.708712990 0.060518830 0.828721880 0.770126850 0.102289380 0.722168610 0.797058720 0.984045500 0.752973690 0.859250120 0.025546190 0.813309690 0.845955470 0.078146880 0.828149510 0.976428530 0.114207330 0.811911160 0.020887310 0.048719090 0.763462690 0.085670580 0.056271900 0.805116610 0.001497560 0.186221210 0.759330960 0.067607430 0.192930020 0.736209940 0.111723950 0.129777760 0.687800080 0.186283550 0.144790230 0.734647700 0.258583920 0.120711530 0.821810190 0.265202250 0.129559050 0.702581380 0.328053360 0.105482850 0.759128470 0.391149090 0.092750570 0.842131830 0.347687810 0.096321850 0.953658550 0.513691390 0.933238980 0.927034430 0.585558740 0.899881610 0.908372510 0.589375210 0.822605820 0.982831810 0.459019050 0.874821280 0.970849830 0.466533220 0.795702890 0.674813360 0.197557460 0.231591720 0.605619230 0.191295890 0.111299400 0.923200810 0.528753330 0.768719650 0.201894720 0.927924530 0.955697780 0.278395040 0.941517480 0.975462670 0.331700300 0.979116380 0.929738770 0.178552830 0.953281710 0.880549000 0.234449180 0.985654390 0.829995100 0.312768100 0.997279480 0.853992520 0.301771600 0.901853220 0.044873090 0.169426850 0.888551420 0.026646750 0.384878690 0.021826680 0.816552390 0.454606010 0.979096440 0.817850580 0.522857720 0.013359420 0.783549270 0.582761050 0.964668050 0.754101560 0.462586630 0.893846580 0.841694020 0.535105590 0.845212760 0.826610880 0.588238440 0.881987300 0.770685450 0.643401800 0.981137030 0.701243430 0.650184210 0.853329730 0.731433270 0.768649870 0.913671860 0.687295720 0.810036730 0.844167340 0.685755270 0.890000720 0.844766340 0.700414720 0.808772280 0.983741310 0.694154350 0.887183190 0.983110870 0.711653900 0.929566460 0.913617890 0.716557760 0.054378610 0.015390020 0.528378980 0.049480250 0.982304680 0.445576840 0.036049780 0.045294630 0.389220460 0.097369270 0.091813520 0.530667460 0.105943870 0.137622290 0.467134900 0.069702070 0.117236320 0.393513060 0.084470680 0.163723150 0.317584920 0.126798850 0.105313090 0.266358780 0.204881050 0.103402960 0.245375630 0.088301840 0.037601740 0.233063970 0.143085700 0.992122830 0.196902770 0.214453820 0.033734450 0.203659330 0.338836370 0.046179520 0.140514110 0.325823740 0.090735370 0.073123070 0.388113450 0.106303840 0.023620360 0.414718230 0.030784480 0.165562980 0.475884650 0.046004170 0.116839930 0.132735330 0.235739600 0.337497490 0.014817510 0.189631630 0.267244100 0.462186180 0.078504880 0.043362090 0.162237320 0.489497560 0.919719070 0.200998700 0.556194660 0.896126340 0.252059010 0.551224450 0.834408800 0.160754460 0.419308440 0.880817420 0.201045530 0.418375310 0.811043440 0.249383510 0.481427810 0.792489640 0.172915150 0.622912570 0.944161930 0.123241400 0.506769290 0.992592260 0.299562440 0.472162730 0.723654700 0.364317720 0.416788810 0.725520310 0.423880820 0.435755710 0.675134000 0.483150430 0.381827140 0.666902290 0.360865350 0.347004820 0.769761720 0.419003560 0.293121110 0.763444420 0.479850110 0.310947410 0.712176230 0.551228050 0.381102940 0.623422310 0.546204250 0.270286060 0.695623930 0.656247980 0.285441830 0.610048030 0.711923860 0.332910800 0.574806130 0.776748460 0.296457130 0.543743800 0.666183990 0.205971780 0.618005350 0.731453700 0.171011730 0.590328450 0.784627180 0.216166860 0.549892010 0.862535980 0.107813230 0.523826880 0.809749830 0.044690410 0.523155310 0.834703150 0.969124230 0.535077410 0.937386100 0.095802000 0.540630580 0.968147130 0.020200200 0.559505050 0.913755860 0.951907830 0.547194530 0.936755360 0.873559140 0.539511030 0.013739680 0.853529570 0.520807200 0.023939760 0.809947720 0.448825260 0.087818140 0.886933820 0.556888190 0.150968350 0.881484160 0.495070230 0.118980760 0.920186370 0.420560020 0.273291220 0.744638520 0.284079100 0.325015550 0.801684200 0.260379090 0.309523560 0.845620490 0.194479290 0.207270200 0.728948500 0.240291700 0.190944170 0.773251530 0.174236190 0.878036820 0.810208670 0.524161270 0.015981930 0.920892080 0.728090660 0.242282450 0.831660020 0.150074090 0.317075110 0.943252840 0.616327420 0.399208910 0.950019520 0.637506780 0.449603020 0.878014790 0.647810900 0.291833490 0.863719020 0.595945200 0.315213520 0.810607580 0.663741760 0.405165060 0.797235980 0.665616590 0.410413950 0.034280910 0.654134610 0.286563860 0.018939160 0.600946330 0.424122190 0.736807550 0.733865780 0.418934200 0.753321440 0.819558560 0.419027320 0.694523500 0.874467670 0.440704750 0.716825760 0.953686230 0.395814500 0.834148360 0.842330610 0.432310590 0.858714490 0.915992830 0.469322480 0.796241240 0.957876820 0.463750930 0.682245470 0.024722420 0.517513310 0.802508610 0.018441650 0.525363760 0.747598660 0.144233580 0.501693650 0.694911680 0.200582950 0.508917230 0.714338800 0.278818950 0.556171490 0.819726770 0.168353720 0.563525190 0.838921630 0.245989590 0.538999120 0.786132980 0.301574240 0.471928640 0.791811850 0.416784860 0.456810820 0.717572720 0.435339000 0.375755230 0.703976580 0.466381710 0.414045030 0.856769040 0.423122820 0.326332950 0.827688760 0.427554810 0.320142350 0.742891360 0.412416420 0.163758540 0.794135730 0.480837210 0.101773700 0.774861690 0.420333440 0.074260430 0.851857730 0.386882900 0.097744840 0.697520890 0.386794310 0.049348040 0.673546980 0.327491220 0.993077640 0.729131550 0.304984060 0.993697720 0.698265510 0.168924570 0.003911150 0.618851630 0.173624700 0.046760400 0.584034730 0.115893890 0.012454490 0.742334030 0.103833730 0.053469930 0.706293980 0.043891470 0.186171740 0.956300510 0.374211430 0.149448570 0.739748560 0.548573590 0.074789930 0.628219880 0.053418940 0.885896670 0.267374220 0.862312610 0.801702820 0.463534010 0.006271480 0.675344850 0.404520420 0.911387170 0.906264760 0.207351560 0.794271720 0.657521020 0.211167780 0.771854800 0.648648400 0.073496540 0.807776890 0.963309680 0.054506890 0.860479430 0.741055790 0.946897330 0.880339520 0.080238850 0.827235880 0.900485340 0.008215920 0.946117610 0.941701130 0.798315060 0.843295210 0.854124700 0.864890940 0.728928650 0.816441960 0.252606370 0.646001780 0.701886560 0.181083980 0.716601960 0.799909250 0.966845930 0.649984560 0.689837040 0.038153000 0.565751480 0.599825370 0.446916280 0.687841850 0.604847480 0.221321260 0.780970410 0.456311230 0.364502000 0.947162520 0.489627960 0.361299400 0.114036550 0.380581270 0.434162380 0.993347920 0.404277620 0.566883780 0.103100690 0.582423580 0.499020020 0.228503270 0.554950800 0.185323010 0.550459640 0.449940940 0.092005720 0.561738750 0.492366450 0.142568530 0.471639860 0.501448680 0.309102760 0.601989530 0.602908490 0.285874490 0.593232200 0.501603260 0.300607710 0.509114920 0.556432610 0.754929040 0.682857520 0.553474890 0.877333890 0.431791970 0.467991570 0.785639680 0.502606030 0.380532600 0.645230630 0.787449580 0.427322670 0.854888350 0.682790150 0.334666280 0.912717250 0.811996660 0.316924920 0.648620290 0.968587270 0.405003560 0.889014750 0.977443970 0.345438960 0.890047940 0.228630910 0.332717220 0.887579750 0.086282690 0.332383050 0.650463300 0.092835970 0.416224470 0.652145970 0.233947250 0.411253740 0.648564940 0.457557010 0.182642370 0.770988330 0.399410710 0.234432860 0.657323480 0.353625000 0.451319190 0.539479700 0.420479800 0.404102650 0.356147600 0.418849820 0.167657150 0.479248100 0.328526170 0.373691040 0.346838970 0.250380250 0.358481380 0.098616460 0.231763350 0.039345710 0.226997580 0.219206610 0.104952380 0.172070200 0.415641240 0.251592290 0.048520150 0.429147710 0.185262260 0.447136320 0.499437710 0.145717790 0.518856170 0.428092590 0.130417550 0.547257230 0.525761410 0.153786310 0.470965590 0.517967580 0.362893590 0.422047700 0.555825570 0.279978900 0.524473470 0.575020120 0.295020950 0.610429970 0.296168350 0.892004790 0.855956190 0.219840930 0.097305130 0.826446380 0.204585830 0.974199840 0.846360730 0.462078150 0.906039750 0.747245550 0.460780690 0.683058960 0.679687480 0.580496810 0.715356920 0.789909610 0.572794560 0.014378700 0.687546830 0.716515690 0.843694510 0.866184340 0.761861940 0.152711350 0.815811280 0.650821660 0.078250350 0.679577190 0.809344500 0.939018520 0.733220420 0.917895540 0.012659120 0.652718630 0.996807910 0.081293430 0.834159620 0.002575480 0.992861620 0.821071220 0.967333220 0.236803850 0.739744550 0.084977610 0.249380720 0.839843660 0.261237700 0.190083690 0.640628950 0.338358310 0.096070270 0.750423570 0.446490760 0.122193110 0.879678260 0.639809760 0.800104830 0.916215920 0.634899670 0.938610850 0.014178680 0.408110910 0.894843670 0.993194640 0.422915080 0.755428170 0.640398620 0.250282430 0.241594860 0.729635260 0.203431020 0.261857570 0.641728880 0.149816620 0.257843480 0.604117500 0.203769150 0.049367010 0.572117440 0.238756400 0.138696050 0.573890130 0.137923980 0.125311810 0.387870860 0.993768120 0.952815590 0.119911060 0.945189480 0.857981410 0.217259630 0.000848780 0.770431190 0.528355920 0.076111020 0.781190340 0.507371170 0.788102940 0.817292680 0.567893370 0.835494910 0.881059810 0.654584380 0.035666940 0.670260480 0.671746090 0.794112280 0.729079730 0.920265300 0.789064590 0.699525510 0.780914510 0.788653620 0.673737610 0.778792430 0.039231680 0.687391020 0.917303470 0.038053710 0.719167270 0.003275860 0.028249190 0.338045590 0.998937850 0.944546420 0.442189660 0.120350530 0.110539120 0.586409780 0.137393030 0.192689310 0.472306710 0.248702080 0.147852170 0.256456720 0.026970470 0.022915060 0.234378790 0.130888850 0.939988800 0.163957100 0.383295920 0.135643070 0.967744450 0.268124930 0.110886830 0.056569260 0.429351360 0.006839120 0.222960170 0.533314000 0.028692050 0.135748050 0.141843780 0.270981770 0.285640530 0.189839030 0.220471210 0.361624780 0.102229990 0.272209910 0.380545090 0.975438670 0.141415680 0.254317960 0.038419820 0.207866140 0.210778740 0.983521240 0.238703750 0.293246670 0.290277930 0.599038280 0.818449750 0.127023240 0.370304180 0.902417730 0.196241060 0.369771860 0.770462110 0.425873680 0.490418140 0.643662730 0.313902870 0.336513180 0.810613040 0.421015430 0.240059940 0.797229510 0.574955700 0.420389290 0.579711050 0.566815290 0.216647910 0.720257450 0.821985000 0.328053180 0.513028720 0.704474760 0.395978800 0.571906570 0.622615910 0.171450730 0.647172930 0.739753560 0.109844340 0.600987510 0.791275400 0.922893130 0.525755980 0.748362080 0.055008470 0.510731970 0.970662350 0.148575020 0.549327190 0.979758820 0.021567170 0.622582260 0.973677900 0.782401170 0.421180180 0.101291450 0.852266940 0.608626780 0.199833310 0.915015960 0.516114910 0.352996250 0.887671580 0.178886100 0.379940880 0.811224340 0.290240750 0.165670070 0.684941990 0.258890630 0.137835020 0.762371180 0.140583410 0.902505160 0.752912640 0.538616810 0.859798600 0.809990900 0.463364110 0.825284260 0.816014880 0.558651580 0.033910410 0.975738410 0.700351810 0.048492820 0.872006960 0.705416300 0.034170290 0.927590630 0.788473260 0.501374600 0.888090540 0.682763130 0.228664190 0.861309710 0.592690810 0.286825280 0.753959660 0.658477080 0.410518980 0.633806780 0.857144880 0.335001260 0.848984140 0.831093490 0.403903430 0.895997910 0.957031450 0.450932200 0.625207020 0.049549420 0.550489640 0.852802480 0.035738110 0.484613670 0.674721120 0.321617080 0.473586100 0.640199370 0.185417450 0.569408040 0.865665960 0.127983960 0.582484650 0.896797690 0.264232250 0.365714110 0.642299100 0.478766990 0.499583810 0.670876950 0.431043740 0.425205040 0.898423630 0.375911720 0.286609760 0.867229830 0.398321430 0.045189080 0.853666650 0.330906880 0.139491230 0.653654600 0.408490870 0.059657930 0.614526740 0.305353200 0.058209520 0.522393920 0.116381000 0.979860110 0.584965130 0.221279240 0.999249690 0.804314210 0.101084400 0.070758990 0.739109090 0.992675520 0.170199800 0.014767250 0.355032700 0.195939230 0.927280010 0.319039070 0.235706290 0.967194450 0.411652160 0.174910190 0.682382210 0.536709480 0.087134860 0.729059430 0.558305760 0.174757270 0.757832130 0.604480370 0.385004360 0.230705550 0.467575620 0.338991010 0.128706840 0.631700730 0.019150590 0.274786230 0.958251130 0.936317050 0.401114950 0.186688980 0.029315820 0.712708160 0.821186400 0.517145520 0.963575790 0.541852840 0.832623070 0.662482780 0.698094230 0.964071170 0.438674620 0.623865210 0.782250020 0.321290920 0.364284250 0.266962530 0.289232100 0.228056870 0.475113080 0.186670830 0.900472790 0.605522130 0.999777580 0.050224520 0.861093420 0.902608000 0.109451610 0.949951960 0.500642170 0.005781310 0.369834890 0.890836250 0.064486450 0.100125240 0.875875710 0.043673750 0.088267540 0.963768880 0.584077100 0.283270070 0.003816710 0.178440860 0.188213480 0.692156120 0.938916710 0.102938480 0.458453710 0.038720070 0.846246310 0.185110490 0.511306690 0.290572750 0.702717280 0.351977450 0.473012960 0.070388170 0.673599960 0.231769440 0.045750330 0.562862760 0.538606890 0.813003690 0.377754560 0.964351920 0.738202960 0.233244750 0.581811560 0.388540360 0.903624240 0.700301890 0.332409540 0.757918260 0.710485220 0.603929500 0.333055270 0.642363950 0.648638280 0.433692470 0.884424820 0.350019210 0.730379630 0.868442490 0.151860980 0.699126330 0.283216020 0.844597660 0.731387810 0.381568800 0.097491110 0.791620930 0.249892100 0.449106760 0.660782610 0.329888050 0.544393610 0.705127900 0.372142940 0.675927920 0.721429560 0.497678690 0.703849980 0.715237130 0.862654590 0.982649770 0.880404390 0.983257890 0.335511230 0.076602790 0.767319090 0.994997570 0.372070840 0.898173450 0.539747080 0.690043710 0.733828860 0.659253440 0.943942950 0.524144060 0.089629650 0.991069380 0.686040740 0.913879380 0.689687480 0.234280510 0.871697840 0.078417980 0.587876430 0.313145170 0.642552370 0.120939700 0.589210420 0.998505030 0.511274410 0.735587940 0.063863430 0.343049240 0.069745950 0.636424860 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 348 349 349 350 350 351 351 352 352 353 353 354 354 355 355 356 356 357 357 358 358 359 359 360 360 361 361 362 362 363 363 364 364 365 365 366 366 367 367 368 368 369 369 370 370 371 371 372 372 373 373 374 374 375 375 376 376 377 377 378 378 379 379 380 380 381 381 382 382 383 383 384 384 385 385 386 386 387 387 388 388 389 389 390 390 391 391 392 392 393 393 394 394 395 395 396 396 397 397 398 398 399 399 400 400 401 401 402 402 403 403 404 404 405 405 406 406 407 407 408 408 409 409 410 410 411 411 412 412 413 413 414 414 415 415 416 416 417 417 418 418 419 419 420 420 421 421 422 422 423 423 424 424 425 425 426 426 427 427 428 428 429 429 430 430 431 431 432 432 433 433 434 434 435 435 436 436 437 437 438 438 439 439 440 440 441 441 442 442 443 443 444 444 445 445 446 446 447 447 448 448 449 449 450 450 451 451 452 452 453 453 454 454 455 455 456 456 457 457 458 458 459 459 460 460 461 461 462 462 463 463 464 464 465 465 466 466 467 467 468 468 469 469 470 470 471 471 472 472 473 473 474 474 475 475 476 476 477 477 478 478 479 479 480 480 481 481 482 482 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.029115752 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.029115752 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.029115752 0.000000000 0.000000000 0.500000000 Length of vectors 0.029115752 0.029115752 0.029115752 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 0.029116 0.000000 0.000000 1.000000 0.000000 0.029116 0.000000 1.000000 0.000000 0.000000 0.029116 1.000000 0.029116 0.029116 0.000000 1.000000 0.000000 0.029116 0.029116 1.000000 0.029116 0.000000 0.029116 1.000000 0.029116 0.029116 0.029116 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 2970 number of dos NEDOS = 3000 number of ions NIONS = 482 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 5737 max aug-charges IRDMAX= 3798 dimension x,y,z NGX = 112 NGY = 112 NGZ = 112 dimension x,y,z NGXF= 224 NGYF= 224 NGZF= 224 support grid NGXF= 224 NGYF= 224 NGZF= 224 ions per type = 258 176 24 12 12 NGX,Y,Z is equivalent to a cutoff of 10.84, 10.84, 10.84 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.68, 21.68, 21.68 a.u. SYSTEM = Optical_6FDABAPP_6_geofrom1020 POSCAR = Optical_6FDABAPP_6_geofrom1020 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 11 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.00 28.00 28.00*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= -0.674E-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 19.00 14.00 Ionic Valenz ZVAL = 4.00 1.00 6.00 7.00 5.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.73 0.72 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 1496.0000 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 = 0.84E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.51 70.90 Fermi-wavevector in a.u.,A,eV,Ry = 1.090293 2.060356 16.173785 1.188740 Thomas-Fermi vector in A = 2.226515 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential remain constant during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation no mixing using additional bands 2222 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 : 5064.38 direct lattice vectors reciprocal lattice vectors 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 0.000000000 0.000000000 0.000000000 17.172834730 0.000000000 0.000000000 0.058231504 length of vectors 17.172834730 17.172834730 17.172834730 0.058231504 0.058231504 0.058231504 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02911575 0.00000000 0.00000000 0.125 0.00000000 0.02911575 0.00000000 0.125 0.00000000 0.00000000 0.02911575 0.125 0.02911575 0.02911575 0.00000000 0.125 0.00000000 0.02911575 0.02911575 0.125 0.02911575 0.00000000 0.02911575 0.125 0.02911575 0.02911575 0.02911575 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) 0.84312713 0.35763723 0.01172351 0.89569382 0.33761540 0.95920021 0.85882619 0.32179624 0.88046185 0.77475477 0.40581613 0.00409801 0.74080869 0.39643635 0.92099439 0.76705491 0.31638484 0.88537951 0.96946068 0.31086167 0.99439620 0.92320129 0.36893265 0.12495491 0.76614475 0.30644818 0.79623266 0.77910807 0.22023463 0.78019260 0.85320355 0.17491370 0.78143715 0.84570501 0.10216538 0.82778317 0.71095456 0.17762728 0.77788453 0.70504392 0.10009017 0.80153651 0.77177707 0.06425765 0.83332298 0.90037563 0.05160678 0.85885100 0.78355925 0.99140385 0.86554421 0.89941593 0.90823236 0.89015147 0.97765146 0.89947018 0.91179950 0.01805376 0.83250386 0.88913946 0.86027176 0.84076310 0.86658382 0.89978500 0.77366913 0.84446354 0.98163830 0.77307822 0.84702434 0.06668528 0.68851725 0.75368869 0.14887249 0.68659179 0.75394320 0.18964887 0.64435193 0.69808154 0.02921798 0.64834926 0.69300014 0.06980811 0.60272903 0.64038978 0.15256058 0.59990143 0.63792209 0.19093516 0.56674326 0.57240582 0.37254351 0.75559879 0.53589902 0.41429156 0.74155642 0.59875992 0.33673720 0.83351850 0.52095973 0.39872607 0.89423093 0.50358571 0.45226682 0.91762408 0.56717540 0.49391439 0.03577257 0.50695072 0.44366014 0.04229532 0.44264108 0.40495289 0.11230512 0.42690210 0.52025864 0.10497968 0.53990570 0.48302976 0.17549034 0.52361402 0.14964175 0.53580988 0.50163211 0.27633921 0.56871893 0.55976536 0.42025462 0.17802415 0.47183423 0.86396234 0.51638428 0.56028884 0.82726101 0.58473194 0.58328105 0.78060050 0.62827024 0.53394867 0.85038904 0.48579926 0.48697337 0.80002102 0.52712539 0.43717781 0.76783061 0.59906308 0.45865910 0.84928979 0.60163032 0.66399749 0.91473145 0.48956143 0.62560190 0.71760392 0.64618016 0.40217315 0.74576234 0.72781583 0.38324196 0.70197724 0.79349646 0.40045699 0.73165726 0.86884882 0.38261590 0.82046596 0.73462843 0.34774531 0.85254144 0.80671300 0.33572226 0.81089143 0.87376412 0.35571526 0.70557193 0.94597697 0.38994103 0.83222555 0.95160286 0.35456124 0.76800778 0.07804103 0.37263712 0.83563017 0.11769377 0.34995717 0.83777103 0.19805584 0.35039857 0.70337685 0.12170644 0.39615264 0.70523499 0.20293631 0.39612810 0.77271874 0.24153902 0.37163542 0.71744124 0.36523653 0.34209722 0.71799667 0.40057777 0.26937732 0.64907097 0.43357479 0.24134168 0.65437048 0.37540949 0.39192004 0.58791680 0.41194111 0.36417115 0.58096044 0.43434934 0.28587180 0.50145022 0.45877835 0.25386323 0.43978862 0.39652802 0.26627268 0.37233663 0.38901190 0.22079194 0.43603244 0.33912454 0.32898251 0.36800039 0.29747889 0.32233574 0.32936963 0.32776577 0.25515769 0.20824993 0.31667192 0.18031644 0.18736554 0.26668656 0.11983369 0.11441383 0.27248200 0.08464006 0.15823204 0.37701685 0.20260936 0.08628732 0.38297761 0.16623741 0.50455649 0.47936125 0.16617764 0.47773290 0.53190287 0.30087253 0.06131378 0.32995924 0.10859390 0.65230690 0.11454261 0.97335149 0.61116077 0.17365574 0.93301337 0.64438080 0.24337485 0.90983156 0.73030731 0.12662673 0.99035238 0.76611424 0.19229968 0.95935006 0.72537822 0.25002044 0.92062755 0.52919198 0.15522318 0.93482814 0.59726796 0.06534489 0.00665739 0.83507019 0.36326936 0.79306117 0.80009138 0.44412934 0.79801528 0.78731463 0.46372378 0.87998347 0.75440782 0.54108697 0.89485564 0.75310299 0.48296152 0.74255356 0.71411526 0.55236488 0.76085207 0.71993095 0.58760806 0.83514133 0.76150664 0.58509654 0.95990195 0.70758349 0.66176987 0.86837967 0.74928110 0.72162650 0.99585905 0.79800613 0.70871299 0.06051883 0.82872188 0.77012685 0.10228938 0.72216861 0.79705872 0.98404550 0.75297369 0.85925012 0.02554619 0.81330969 0.84595547 0.07814688 0.82814951 0.97642853 0.11420733 0.81191116 0.02088731 0.04871909 0.76346269 0.08567058 0.05627190 0.80511661 0.00149756 0.18622121 0.75933096 0.06760743 0.19293002 0.73620994 0.11172395 0.12977776 0.68780008 0.18628355 0.14479023 0.73464770 0.25858392 0.12071153 0.82181019 0.26520225 0.12955905 0.70258138 0.32805336 0.10548285 0.75912847 0.39114909 0.09275057 0.84213183 0.34768781 0.09632185 0.95365855 0.51369139 0.93323898 0.92703443 0.58555874 0.89988161 0.90837251 0.58937521 0.82260582 0.98283181 0.45901905 0.87482128 0.97084983 0.46653322 0.79570289 0.67481336 0.19755746 0.23159172 0.60561923 0.19129589 0.11129940 0.92320081 0.52875333 0.76871965 0.20189472 0.92792453 0.95569778 0.27839504 0.94151748 0.97546267 0.33170030 0.97911638 0.92973877 0.17855283 0.95328171 0.88054900 0.23444918 0.98565439 0.82999510 0.31276810 0.99727948 0.85399252 0.30177160 0.90185322 0.04487309 0.16942685 0.88855142 0.02664675 0.38487869 0.02182668 0.81655239 0.45460601 0.97909644 0.81785058 0.52285772 0.01335942 0.78354927 0.58276105 0.96466805 0.75410156 0.46258663 0.89384658 0.84169402 0.53510559 0.84521276 0.82661088 0.58823844 0.88198730 0.77068545 0.64340180 0.98113703 0.70124343 0.65018421 0.85332973 0.73143327 0.76864987 0.91367186 0.68729572 0.81003673 0.84416734 0.68575527 0.89000072 0.84476634 0.70041472 0.80877228 0.98374131 0.69415435 0.88718319 0.98311087 0.71165390 0.92956646 0.91361789 0.71655776 0.05437861 0.01539002 0.52837898 0.04948025 0.98230468 0.44557684 0.03604978 0.04529463 0.38922046 0.09736927 0.09181352 0.53066746 0.10594387 0.13762229 0.46713490 0.06970207 0.11723632 0.39351306 0.08447068 0.16372315 0.31758492 0.12679885 0.10531309 0.26635878 0.20488105 0.10340296 0.24537563 0.08830184 0.03760174 0.23306397 0.14308570 0.99212283 0.19690277 0.21445382 0.03373445 0.20365933 0.33883637 0.04617952 0.14051411 0.32582374 0.09073537 0.07312307 0.38811345 0.10630384 0.02362036 0.41471823 0.03078448 0.16556298 0.47588465 0.04600417 0.11683993 0.13273533 0.23573960 0.33749749 0.01481751 0.18963163 0.26724410 0.46218618 0.07850488 0.04336209 0.16223732 0.48949756 0.91971907 0.20099870 0.55619466 0.89612634 0.25205901 0.55122445 0.83440880 0.16075446 0.41930844 0.88081742 0.20104553 0.41837531 0.81104344 0.24938351 0.48142781 0.79248964 0.17291515 0.62291257 0.94416193 0.12324140 0.50676929 0.99259226 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3.45171746 9.55143897 15.38902953 4.32856772 9.46608638 14.32916442 2.76060977 7.20071454 15.12613198 3.45252166 7.18469005 13.92791495 4.28262180 8.26748022 13.60929361 2.96944329 10.69717462 16.21393678 2.11640419 8.70266526 17.04562284 5.14433627 8.10837253 12.42720256 6.25636799 7.15744535 12.45924038 7.27923527 7.48316079 11.59396460 8.29706248 6.55705437 11.45260281 6.19708102 5.95905642 13.21899080 7.19547889 5.03372038 13.11050485 8.24038663 5.33984848 12.23008470 9.46614820 6.54461780 10.70592830 9.37987531 4.64157784 11.94583478 11.26963810 4.90184537 10.47625400 12.22575079 5.71702215 9.87105067 13.33897293 5.09100930 9.33762241 11.44026756 3.53711934 10.61290374 12.56113350 2.93675618 10.13761291 13.47427289 3.71219776 9.44320461 14.81218783 1.85145878 8.99559244 13.90570000 0.76746102 8.98405968 14.33421924 16.64261023 9.18879593 16.09757657 1.64519191 9.28415960 16.62583066 0.34689470 9.60828775 15.69177837 16.34695584 9.39688123 16.08674498 15.00148674 9.26493375 0.23594925 14.65752224 8.94373597 0.41111354 13.90909834 7.70760201 1.50808640 15.23116791 9.56334885 2.59255452 15.13758180 8.50175924 2.04323693 15.80220845 7.22220772 4.69318495 12.78755424 4.87844343 5.58143832 13.76719027 4.47144708 5.31539694 14.52170092 3.33976071 3.55941689 12.51811212 4.12648965 3.27905267 13.27892073 2.99212929 15.07838120 13.91357959 9.00133486 0.27445504 15.81432749 12.50338057 4.16067647 14.28196008 2.57719754 5.44507846 16.19832513 10.58408892 6.85554863 16.31452821 10.94779857 7.72095836 15.07800288 11.12474952 5.01160829 14.83250398 10.23406843 5.41310968 13.92043000 11.39832755 6.95783261 13.69080173 11.43052369 7.04797093 0.58870040 11.23334555 4.92111381 0.32523906 10.31995201 7.28338027 12.65307428 12.60255575 7.19428778 12.93666459 14.07414370 7.19588691 11.92693728 15.01708877 7.56814984 12.30993031 16.37749601 6.79725699 14.32469193 14.46520435 7.42399831 14.74656202 15.73019348 8.05959738 13.67371922 16.44946032 7.96391808 11.71608870 0.42455403 8.88717054 13.78134773 0.31669541 9.02198502 12.83838823 2.47689943 8.61550214 11.93360343 3.44457785 8.73955148 12.26722215 4.78811175 9.55104108 14.07703234 2.89111061 9.67732495 14.40666250 4.22433857 9.25614281 13.50013174 5.17888458 8.10435254 13.59765404 7.15737752 7.84473671 12.32275773 7.47600470 6.45278246 12.08927346 8.00909603 7.11032687 14.71315313 7.26621826 5.60406182 14.21376228 7.34232809 5.49775167 12.75755055 7.08235902 2.81219834 13.63756164 8.25733794 1.74774293 13.30657174 7.21831670 1.27526209 14.62881201 6.64387610 1.67855598 11.97841096 6.64235476 0.84744574 11.56671097 5.62395260 17.05395819 12.52125560 5.23744086 17.06460672 11.99119820 2.90091372 0.06716553 10.62743676 2.98162828 0.80300862 10.02953189 1.99022662 0.21387890 12.74797961 1.78311948 0.91823027 12.12906979 0.75374096 3.19709652 16.42239061 6.42627104 2.56645559 12.70357976 9.42056360 1.28435511 10.78831617 0.91735463 15.21335710 4.59157329 14.80835194 13.76751003 7.96019295 0.10769909 11.59758549 6.94676232 15.65110125 15.56313495 3.56081407 13.63989698 11.29149981 3.62634939 13.25493492 11.13913177 1.26214393 13.87181903 16.54275793 0.93603781 14.77687104 12.72602861 16.26091135 15.11792508 1.37792851 14.20598505 15.46388592 0.14109064 16.24752135 16.17167787 13.70933259 14.48176927 14.66774231 14.85262917 12.51777124 14.02062285 4.33796744 11.09368180 12.05338189 3.10972526 12.30608703 13.73670935 16.60348537 11.16207743 11.84645748 0.65519516 9.71555666 10.30070195 7.67481941 11.81219441 10.38694581 3.80071342 13.41147578 7.83615734 6.25953260 16.26546542 8.40830004 6.20453488 1.95833083 6.53565925 7.45579880 17.05859966 6.94259275 9.73500147 1.77053111 10.00186388 8.56958833 3.92404889 9.53007837 3.18252142 9.45295242 7.72676140 1.57999902 9.64664672 8.45532767 2.44830580 8.09939337 8.61129531 5.30817061 10.33786671 10.35364786 4.90927537 10.18747853 8.61394988 5.16228652 8.74294638 9.55552525 12.96427164 11.72659934 9.50473281 15.06630990 7.41509214 8.03674189 13.49166038 8.63117029 6.53482345 11.08043897 13.52274150 7.33834159 14.68085635 11.72544240 5.74716872 15.67394249 13.94428444 5.44249927 11.13864904 16.63338911 6.95505920 15.26690337 16.78548375 5.93216617 15.28464618 3.92624083 5.71369783 15.24226036 1.48171838 5.70795918 11.17029875 1.59425677 7.14775403 11.19919496 4.01753746 7.06239251 11.13769853 7.85755091 3.13648723 13.24005517 6.85901411 4.02587676 11.28810749 6.07274368 7.75042986 9.26439573 7.22083011 6.93958802 6.11606387 7.19283874 2.87914853 8.23004842 5.64172562 6.41733447 5.95620831 4.29973865 6.15614149 1.69352417 3.98003371 0.67567738 3.89819193 3.76439889 1.80232988 2.95493311 7.13773832 4.32055282 0.83322852 7.36968270 3.18147817 7.67859813 8.57676125 2.50238752 8.91023126 7.35156330 2.23963903 9.39795797 9.02881380 2.64094689 8.08781424 8.89497165 6.23191165 7.24775540 9.54510065 4.80803138 9.00669622 9.87472549 5.06634602 10.48281299 5.08605013 15.31825084 14.69919419 3.77529196 1.67100492 14.19242710 3.51331865 16.72977285 14.53441294 7.93519170 15.55927089 12.83232433 7.91291064 11.73005863 11.67216076 9.96877578 12.28470616 13.56498718 9.83650631 0.24692304 11.80712808 12.30460553 14.48862638 14.87484052 13.08332918 2.62248677 14.00979228 11.17645281 1.34378033 11.67026677 13.89873934 16.12560985 12.59147309 15.76286841 0.21739298 11.20902916 17.11801750 1.39603864 14.32488529 0.04422829 17.05024851 14.10012036 16.61185352 4.06659338 12.70351090 1.45930645 4.28257389 14.42249637 4.48619185 3.26427579 11.00141508 5.81057134 1.64979887 12.88689995 7.66751203 2.09840208 15.10656937 10.98734727 13.74006801 15.73402457 10.90302710 16.11860900 0.24348813 7.00842121 15.36700245 17.05596741 7.26265077 12.97284311 10.99745966 4.29805881 4.14886860 12.52990573 3.49348729 4.49683677 11.02030400 2.57277606 4.42790347 10.37440999 3.49929394 0.84777150 9.82487824 4.10012420 2.38180434 9.85532036 2.36854571 2.15195900 6.66084218 17.06581568 16.36254466 2.05921282 16.23158273 14.73397296 3.73096372 0.01457596 13.23048750 9.07336889 1.30704197 13.41525260 8.71300125 13.53396154 14.03523212 9.75233899 14.34781601 15.13029450 11.24106937 0.61250247 11.51027245 11.53578458 13.63715894 12.52036571 15.80356390 13.55047580 12.01283597 13.41051582 13.54341828 11.56998463 13.37407369 0.67371916 11.80445238 15.75270089 0.65349007 12.35014067 0.05625580 0.48511867 5.80520105 17.15459460 16.22053957 7.59364995 2.06675976 1.89827004 10.07031824 2.35942780 3.30902167 8.11084507 4.27091972 2.53904088 4.40408887 0.46315942 0.39351654 4.02494822 2.24773259 16.14227231 2.81560818 6.58227749 2.32937602 16.61891550 4.60446511 1.90424121 0.97145455 7.37317995 0.11744708 3.82885815 9.15851318 0.49272383 2.33117883 2.43585979 4.65352515 4.90525761 3.26007429 3.78611565 6.21012258 1.75557872 4.67461580 6.53503794 16.75104707 2.42850810 4.36736030 0.65977722 3.56965087 3.61966847 16.88984771 4.09922005 5.03587660 4.98489492 10.28718538 14.05510229 2.18134911 6.35917248 15.49707053 3.37001529 6.35003104 13.23101848 7.31345832 8.42186967 11.05351368 5.39060211 5.77888522 13.92052377 7.23002840 4.12250967 13.69069062 9.87361921 7.21927580 9.95528205 9.73382530 3.72045875 12.36886215 14.11581256 5.63360304 8.81015742 12.09782862 6.80007849 9.82125701 10.69208012 2.94429505 11.11379377 12.70366563 1.88633870 10.32065918 13.58844167 15.84869119 9.02872055 12.85149832 0.94465136 8.77071571 16.66902412 2.55145426 9.43350505 16.82523629 0.37036945 10.69150226 16.72080966 13.43604598 7.23285762 1.73946133 14.63583931 10.45184711 3.43170441 15.71341786 8.86315605 6.06194626 15.24383734 3.07198143 6.52466194 13.93102152 4.98425643 2.84502473 11.76239559 4.44588600 2.36701802 13.09207428 2.41421567 15.49857196 12.92964433 9.24957746 14.76517926 13.90983986 7.95727528 14.17247020 14.01328867 9.59363125 0.58233787 16.75619445 12.02702589 0.83275918 14.97483141 12.11399754 0.58680074 15.92936059 13.54032098 8.61002314 15.25103207 11.72497839 3.92681234 14.79112930 10.17818133 4.92560313 12.94762463 11.30791807 7.04977460 10.88425908 14.71960736 5.75292127 14.57946432 14.27223115 6.93616685 15.38682403 16.43494292 7.74378415 10.73657683 0.85090400 9.45346761 14.64503605 0.61372466 8.32219046 11.58687428 5.52307696 8.13281583 10.99403798 3.18414322 9.77835016 14.86593846 2.19784739 10.00291263 15.40055852 4.53761676 6.28034797 11.03009629 8.22178639 8.57927020 11.52085899 7.40224291 7.30197588 15.42848052 6.45546984 4.92190204 14.89279454 6.84030809 0.77602460 14.65987629 5.68260916 2.39545984 11.22510242 7.01494620 1.02449577 10.55316614 5.24378004 0.99962247 8.97098445 1.99859168 16.82697573 10.04550950 3.79999182 17.15994978 13.81235500 1.73590569 1.21513244 12.69259825 17.04705265 2.92281304 0.25359554 6.09691788 3.36483201 15.92402636 5.47880522 4.04774516 16.60947044 7.06923451 3.00370379 11.71843692 9.21682320 1.49635255 12.52001710 9.58769255 3.00107772 13.01412592 10.38064149 6.61161624 3.96186828 8.02959885 5.82143659 2.21026129 10.84809224 0.32886992 4.71885851 16.45588829 16.07921795 6.88828074 3.20597900 0.50343573 12.23921944 14.10209833 8.88085455 16.54732779 9.30514927 14.29849837 11.37670729 11.98825684 16.55583487 7.53328675 10.71353415 13.43345031 5.51747587 6.25579322 4.58450341 4.96693505 3.91638294 8.15903840 3.20566731 15.46367040 10.39853146 17.16901515 0.86249738 14.78741499 15.50033801 1.87959441 16.31336801 8.59744524 0.09928148 6.35111344 15.29818369 1.10741515 1.71943420 15.04126881 0.75000209 1.51580388 16.55064369 10.03025951 4.86455010 0.06554373 3.06433540 3.23215899 11.88628266 16.12386149 1.76774550 7.87294979 0.66493336 14.53244802 3.17887185 8.78058528 4.98995781 12.06764771 6.04445058 8.12297339 1.20876441 11.56762079 3.98013829 0.78566286 9.66594915 9.24940711 13.96157800 6.48711663 16.56065614 12.67703743 4.00547354 9.99135376 6.67233939 15.51778973 12.02616862 5.70841409 13.01560502 12.20104526 10.37118149 5.71950311 11.03120995 11.13895798 7.44772911 15.18808126 6.01082205 12.54268868 14.91361935 2.60788351 12.00598092 4.86362190 14.50413603 12.56000198 6.55261794 1.67419872 13.59437540 4.29135573 7.71243617 11.34751055 5.66511296 9.34878149 12.10904489 6.39074920 11.60759846 12.38899060 8.54655389 12.08709938 12.28264903 14.81422470 16.87488210 15.11903909 16.88532524 5.76167890 1.31548705 13.17704392 17.08692883 6.38951104 15.42418422 9.26898740 11.85000659 12.60192173 11.32125037 16.21017627 9.00103932 1.53919517 17.01947067 11.78126425 15.69389956 11.84388911 4.02326048 14.96952294 1.34665901 10.09550477 5.37759025 11.03444566 2.07687748 10.11841316 17.14716186 8.78003094 12.63213012 1.09671613 5.89112790 1.19773567 10.92921894 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91965 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 91968 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 91968 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 91968 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 92008 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 92008 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 92008 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 92096 maximum and minimum number of plane-waves per node : 92096 91965 maximum number of plane-waves: 92096 maximum index in each direction: IXMAX= 28 IYMAX= 28 IZMAX= 28 IXMIN= -28 IYMIN= -28 IZMIN= -28 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 120 to avoid them WARNING: aliasing errors must be expected set NGY to 120 to avoid them WARNING: aliasing errors must be expected set NGZ to 120 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 12769070. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 152609. kBytes fftplans : 132868. kBytes grid : 359604. kBytes one-center: 1480. kBytes wavefun : 12092509. kBytes initial charge density was supplied: number of electron 1495.9999942 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 5550 Maximum index for augmentation-charges 1215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.103 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 47547 total energy-change (2. order) : 0.4388703E+04 (-0.4750172E+05) number of electron 1495.9999942 magnetization augmentation part 1495.9999942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.48950009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83223577 PAW double counting = 136954.62380614 -137259.84802649 entropy T*S EENTRO = -0.03799226 eigenvalues EBANDS = -4606.04560215 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4388.70323411 eV energy without entropy = 4388.74122637 energy(sigma->0) = 4388.72223024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 57348 total energy-change (2. order) :-0.7270891E+04 (-0.6853883E+04) number of electron 1495.9999942 magnetization augmentation part 1495.9999942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.48950009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83223577 PAW double counting = 136954.62380614 -137259.84802649 entropy T*S EENTRO = -0.05860904 eigenvalues EBANDS = -11876.91576761 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2882.18754812 eV energy without entropy = -2882.12893908 energy(sigma->0) = -2882.15824360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 55809 total energy-change (2. order) :-0.3292891E+03 (-0.3230685E+03) number of electron 1495.9999942 magnetization augmentation part 1495.9999942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.48950009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83223577 PAW double counting = 136954.62380614 -137259.84802649 entropy T*S EENTRO = -0.07118685 eigenvalues EBANDS = -12206.19227063 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3211.47662895 eV energy without entropy = -3211.40544210 energy(sigma->0) = -3211.44103553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 55017 total energy-change (2. order) :-0.2713239E+01 (-0.2712163E+01) number of electron 1495.9999942 magnetization augmentation part 1495.9999942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.48950009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83223577 PAW double counting = 136954.62380614 -137259.84802649 entropy T*S EENTRO = -0.07122402 eigenvalues EBANDS = -12208.90547258 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.18986807 eV energy without entropy = -3214.11864405 energy(sigma->0) = -3214.15425606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 55683 total energy-change (2. order) :-0.2008739E-01 (-0.2008694E-01) number of electron 1495.9999942 magnetization augmentation part 1495.9999942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.48950009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83223577 PAW double counting = 136954.62380614 -137259.84802649 entropy T*S EENTRO = -0.07122429 eigenvalues EBANDS = -12208.92555969 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.20995546 eV energy without entropy = -3214.13873117 energy(sigma->0) = -3214.17434331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 55296 total energy-change (2. order) :-0.2333059E-03 (-0.2333033E-03) number of electron 1495.9999942 magnetization augmentation part 1495.9999942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.48950009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83223577 PAW double counting = 136954.62380614 -137259.84802649 entropy T*S EENTRO = -0.07122430 eigenvalues EBANDS = -12208.92579300 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.21018877 eV energy without entropy = -3214.13896447 energy(sigma->0) = -3214.17457662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 49743 total energy-change (2. order) :-0.3543100E-05 (-0.3543085E-05) number of electron 1495.9999942 magnetization augmentation part 1495.9999942 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 2021.31661098 Ewald energy TEWEN = 2370.87536331 -Hartree energ DENC = -62142.48950009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5433.83223577 PAW double counting = 136954.62380614 -137259.84802649 entropy T*S EENTRO = -0.07122430 eigenvalues EBANDS = -12208.92579654 atomic energy EATOM = 61616.47633890 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3214.21019231 eV energy without entropy = -3214.13896801 energy(sigma->0) = -3214.17458016 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7167 0.7089 (the norm of the test charge is 1.0000) 1 -54.2643 2 -54.1438 3 -54.4948 4 -53.8368 5 -53.6611 6 -54.2952 7 -56.6515 8 -56.6633 9 -56.0103 10 -54.0903 11 -55.5924 12 -54.0219 13 -53.7859 14 -53.7398 15 -53.9909 16 -54.9190 17 -54.6368 18 -55.3305 19 -54.2591 20 -54.1362 21 -54.2137 22 -54.1669 23 -55.6493 24 -55.7372 25 -54.0023 26 -54.0778 27 -54.0919 28 -54.1632 29 -54.3311 30 -54.7806 31 -54.3314 32 -54.0223 33 -54.8087 34 -54.4908 35 -56.0916 36 -55.3930 37 -54.0851 38 -53.9370 39 -53.9618 40 -53.8439 41 -53.9969 42 -53.6742 43 -53.8183 44 -55.0219 45 -54.9964 46 -54.8790 47 -54.8039 48 -54.6944 49 -55.0701 50 -57.1731 51 -57.1668 52 -57.9364 53 -54.3146 54 -54.0018 55 -54.1515 56 -53.8278 57 -53.6344 58 -54.0004 59 -54.7248 60 -54.6651 61 -55.4053 62 -54.3285 63 -54.1066 64 -54.3973 65 -54.2063 66 -55.5824 67 -55.2782 68 -53.8790 69 -53.8620 70 -53.9086 71 -53.8939 72 -54.0125 73 -54.1560 74 -53.6748 75 -53.0554 76 -53.2266 77 -53.0864 78 -55.0863 79 -55.1915 80 -53.6799 81 -53.6496 82 -53.7906 83 -53.6034 84 -53.2839 85 -53.4425 86 -54.7493 87 -54.4929 88 -54.1618 89 -53.5469 90 -54.5795 91 -54.0174 92 -54.2035 93 -56.6125 94 -57.1247 95 -56.2534 96 -54.7463 97 -54.0605 98 -53.8960 99 -54.2109 100 -54.5349 101 -54.2158 102 -54.4423 103 -54.9721 104 -55.3220 105 -54.2563 106 -54.0315 107 -54.3999 108 -54.2785 109 -55.6289 110 -55.5176 111 -54.2022 112 -54.5843 113 -53.9862 114 -53.9900 115 -54.3659 116 -54.2390 117 -53.8275 118 -54.0945 119 -53.4655 120 -54.2398 121 -54.4895 122 -54.6422 123 -53.3024 124 -53.5531 125 -53.3500 126 -53.7291 127 -53.1379 128 -53.1436 129 -55.0988 130 -54.9805 131 -54.5890 132 -54.4780 133 -54.7440 134 -54.6768 135 -54.7934 136 -56.7794 137 -57.1854 138 -56.2686 139 -54.7348 140 -54.6047 141 -54.2768 142 -54.5727 143 -53.8688 144 -54.1815 145 -54.9952 146 -54.6735 147 -55.0524 148 -53.8631 149 -53.7973 150 -53.8337 151 -53.5969 152 -53.9244 153 -55.5921 154 -54.1265 155 -54.0117 156 -53.9785 157 -53.7984 158 -54.2965 159 -54.1066 160 -53.6067 161 -53.0551 162 -53.2409 163 -53.0614 164 -54.9780 165 -55.6606 166 -54.2627 167 -54.1746 168 -54.1607 169 -54.1987 170 -53.0276 171 -53.2860 172 -55.3093 173 -54.3544 174 -54.4894 175 -54.3761 176 -54.2151 177 -54.2676 178 -54.4739 179 -56.7913 180 -56.5639 181 -57.3067 182 -53.6890 183 -53.5106 184 -53.5004 185 -53.2899 186 -53.1662 187 -53.3367 188 -54.1299 189 -53.9349 190 -54.8885 191 -54.1727 192 -53.9502 193 -53.9728 194 -53.8993 195 -55.3643 196 -55.3818 197 -54.3180 198 -54.2217 199 -53.9950 200 -54.4521 201 -54.6549 202 -54.4836 203 -54.7556 204 -54.4274 205 -55.2774 206 -53.8425 207 -54.3678 208 -55.7766 209 -54.2364 210 -54.0671 211 -54.2242 212 -54.1562 213 -53.4064 214 -53.4255 215 -55.3255 216 -53.4761 217 -54.6666 218 -54.9985 219 -54.3111 220 -55.8402 221 -55.2440 222 -56.2229 223 -55.6239 224 -57.9705 225 -54.3561 226 -54.3736 227 -54.0516 228 -54.0064 229 -53.8580 230 -53.7056 231 -54.7346 232 -54.2434 233 -55.2147 234 -54.1592 235 -54.0478 236 -54.1663 237 -54.1575 238 -55.4661 239 -55.5955 240 -54.4058 241 -54.8059 242 -54.8355 243 -55.0046 244 -56.3959 245 -54.0510 246 -54.6886 247 -54.4192 248 -54.6069 249 -54.0120 250 -54.6099 251 -55.2005 252 -53.9245 253 -53.6616 254 -53.8711 255 -53.8494 256 -53.0466 257 -53.4202 258 -54.9301 259 -37.4863 260 -37.3411 261 -35.0386 262 -37.5676 263 -37.1241 264 -37.2116 265 -38.0565 266 -37.9666 267 -37.4573 268 -37.5696 269 -37.5841 270 -37.5567 271 -37.3141 272 -37.1257 273 -37.6712 274 -37.4787 275 -37.5244 276 -37.3658 277 -37.3264 278 -37.1703 279 -37.7172 280 -37.2615 281 -37.0100 282 -37.3610 283 -37.3205 284 -37.2892 285 -37.0408 286 -37.4256 287 -37.0781 288 -37.9776 289 -37.8647 290 -37.5759 291 -37.0935 292 -37.1466 293 -36.7861 294 -37.9021 295 -38.1364 296 -37.5035 297 -37.7921 298 -37.7324 299 -37.5141 300 -37.1757 301 -37.2224 302 -37.3975 303 -37.2770 304 -36.9043 305 -36.8346 306 -36.9755 307 -36.8128 308 -37.0326 309 -37.1701 310 -36.8209 311 -36.6885 312 -36.4557 313 -36.6428 314 -36.8512 315 -36.8047 316 -36.8092 317 -35.4171 318 -36.9547 319 -37.3404 320 -37.1793 321 -37.3520 322 -37.4732 323 -37.9042 324 -38.0774 325 -37.2922 326 -37.6383 327 -37.8509 328 -37.8627 329 -41.3689 330 -37.6651 331 -37.4251 332 -37.4817 333 -37.2190 334 -36.9018 335 -37.2555 336 -37.1855 337 -36.7015 338 -36.8238 339 -36.7887 340 -36.5680 341 -36.8019 342 -36.7458 343 -36.7008 344 -36.5019 345 -36.9050 346 -37.8830 347 -37.8223 348 -37.5071 349 -37.4315 350 -37.5411 351 -37.0134 352 -37.9748 353 -38.0130 354 -37.1612 355 -37.3029 356 -37.2384 357 -37.0391 358 -37.4969 359 -37.4102 360 -37.0189 361 -37.0466 362 -36.8153 363 -37.0779 364 -36.8737 365 -37.3200 366 -37.6119 367 -37.5800 368 -37.7509 369 -36.4322 370 -36.5053 371 -36.5525 372 -36.8174 373 -36.5331 374 -36.7854 375 -37.5196 376 -37.3472 377 -37.4057 378 -37.0168 379 -36.7606 380 -36.3919 381 -37.6067 382 -37.6074 383 -37.3712 384 -37.6576 385 -37.7456 386 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2.00000 326 -7.4392 2.00000 327 -7.4275 2.00000 328 -7.4051 2.00000 329 -7.3963 2.00000 330 -7.3534 2.00000 331 -7.3146 2.00000 332 -7.3040 2.00000 333 -7.2826 2.00000 334 -7.2609 2.00000 335 -7.2265 2.00000 336 -7.1755 2.00000 337 -7.1552 2.00000 338 -7.1511 2.00000 339 -7.1296 2.00000 340 -7.0992 2.00000 341 -7.0741 2.00000 342 -7.0428 2.00000 343 -7.0071 2.00000 344 -6.9936 2.00000 345 -6.9774 2.00000 346 -6.9627 2.00000 347 -6.9593 2.00000 348 -6.9419 2.00000 349 -6.9289 2.00000 350 -6.9212 2.00000 351 -6.8867 2.00000 352 -6.8493 2.00000 353 -6.8444 2.00000 354 -6.8338 2.00000 355 -6.8105 2.00000 356 -6.8091 2.00000 357 -6.7676 2.00000 358 -6.7599 2.00000 359 -6.7431 2.00000 360 -6.7320 2.00000 361 -6.7120 2.00000 362 -6.6861 2.00000 363 -6.6607 2.00000 364 -6.6563 2.00000 365 -6.6438 2.00000 366 -6.6221 2.00000 367 -6.6168 2.00000 368 -6.6043 2.00000 369 -6.5865 2.00000 370 -6.5650 2.00000 371 -6.5536 2.00000 372 -6.5322 2.00000 373 -6.5157 2.00000 374 -6.5126 2.00000 375 -6.4975 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-0.017028 -0.088249 2.36702 13.09207 2.41422 0.313011 -0.046366 0.185852 15.49857 12.92964 9.24958 0.055855 0.046341 -0.084065 14.76518 13.90984 7.95728 0.022844 -0.129157 -0.052948 14.17247 14.01329 9.59363 -0.053632 0.167523 0.113267 0.58234 16.75619 12.02703 0.319265 -0.346408 -0.099577 0.83276 14.97483 12.11400 0.244207 -0.315663 -0.244435 0.58680 15.92936 13.54032 -0.266620 -0.076682 0.221282 8.61002 15.25103 11.72498 0.068318 -0.102232 -0.193225 3.92681 14.79113 10.17818 0.138089 -0.226040 0.067596 4.92560 12.94762 11.30792 0.009342 -0.042958 0.037716 7.04977 10.88426 14.71961 0.455439 -0.001783 0.075867 5.75292 14.57946 14.27223 0.378411 0.142917 0.034989 6.93617 15.38682 16.43494 -0.167814 -0.049899 -0.007466 7.74378 10.73658 0.85090 0.159181 0.129273 -0.145883 9.45347 14.64504 0.61372 -0.094667 0.044134 0.012398 8.32219 11.58687 5.52308 0.152116 0.113501 -0.186106 8.13282 10.99404 3.18414 0.065776 -0.009542 -0.107550 9.77835 14.86594 2.19785 0.201560 0.092311 -0.156177 10.00291 15.40056 4.53762 0.119160 -0.064338 -0.053351 6.28035 11.03010 8.22179 -0.007977 0.032296 -0.119930 8.57927 11.52086 7.40224 -0.061313 0.031180 0.061069 7.30198 15.42848 6.45547 -0.004640 -0.073831 -0.072034 4.92190 14.89279 6.84031 -0.077173 0.026743 -0.081265 0.77602 14.65988 5.68261 -0.001854 -0.120535 -0.462745 2.39546 11.22510 7.01495 -0.100077 0.489097 -0.128439 1.02450 10.55317 5.24378 -0.149838 0.015191 -0.036862 0.99962 8.97098 1.99859 -0.017126 -0.087517 0.120499 16.82698 10.04551 3.79999 -0.055829 -0.040072 0.035601 17.15995 13.81235 1.73591 -0.013016 -0.059836 0.066065 1.21513 12.69260 17.04705 -0.005381 -0.087758 0.095307 2.92281 0.25360 6.09692 -0.146018 0.167294 0.000201 3.36483 15.92403 5.47881 0.558548 -0.513440 -0.083680 4.04775 16.60947 7.06923 0.528385 -0.263542 0.072977 3.00370 11.71844 9.21682 0.013531 0.268100 -0.194509 1.49635 12.52002 9.58769 0.046237 0.072332 0.019941 3.00108 13.01413 10.38064 0.013706 -0.002401 -0.133737 6.61162 3.96187 8.02960 0.131175 0.006058 -0.131444 5.82144 2.21026 10.84809 0.038091 0.034145 0.039291 0.32887 4.71886 16.45589 0.347460 -0.116238 -0.330524 16.07922 6.88828 3.20598 -0.309827 0.250026 0.501017 0.50344 12.23922 14.10210 0.078118 -0.073674 -0.036315 8.88085 16.54733 9.30515 0.009877 0.074492 -0.119557 14.29850 11.37671 11.98826 -0.017960 0.126204 0.105628 16.55583 7.53329 10.71353 0.049771 -0.144495 -0.000209 13.43345 5.51748 6.25579 -0.004721 0.022962 0.060085 4.58450 4.96694 3.91638 0.007690 -0.192058 -0.093568 8.15904 3.20567 15.46367 0.078249 -0.601392 0.699885 10.39853 17.16902 0.86250 -0.413311 0.217340 -0.896720 14.78741 15.50034 1.87959 0.017980 0.088323 -0.002411 16.31337 8.59745 0.09928 0.094580 -0.047965 0.087017 6.35111 15.29818 1.10742 -0.179669 0.141505 0.055585 1.71943 15.04127 0.75000 1.614561 0.281545 -0.352848 1.51580 16.55064 10.03026 0.113524 0.187174 -0.302198 4.86455 0.06554 3.06434 0.061522 0.077416 0.084823 3.23216 11.88628 16.12386 0.171263 0.280646 -0.044049 1.76775 7.87295 0.66493 -0.521525 -0.818592 0.761260 14.53245 3.17887 8.78059 -0.126381 -0.039774 0.117671 4.98996 12.06765 6.04445 0.062887 0.096247 0.281177 8.12297 1.20876 11.56762 -1.927002 -1.201645 -0.590578 3.98014 0.78566 9.66595 -0.466010 0.147180 -0.235207 9.24941 13.96158 6.48712 0.133816 0.068404 0.250901 16.56066 12.67704 4.00547 -0.074252 -0.036470 0.335795 9.99135 6.67234 15.51779 -0.001492 0.065969 0.071693 12.02617 5.70841 13.01561 -0.278604 -0.001960 -0.087667 12.20105 10.37118 5.71950 -0.039402 0.097439 0.000797 11.03121 11.13896 7.44773 -0.048623 0.029407 0.021750 15.18808 6.01082 12.54269 -0.052571 0.044596 -0.081217 14.91362 2.60788 12.00598 0.182233 -0.033539 -0.263742 4.86362 14.50414 12.56000 -0.144138 -0.013667 -0.057380 6.55262 1.67420 13.59438 0.349636 -0.242197 0.104899 4.29136 7.71244 11.34751 -0.062038 -0.035435 0.027741 5.66511 9.34878 12.10904 -0.114273 0.062947 -0.062272 6.39075 11.60760 12.38899 -0.019608 -0.384295 -0.290118 8.54655 12.08710 12.28265 -0.035508 0.155510 0.504602 14.81422 16.87488 15.11904 -0.101168 -0.136490 0.104343 16.88533 5.76168 1.31549 0.030892 -0.178085 -0.245539 13.17704 17.08693 6.38951 -0.063599 -0.004090 0.032667 15.42418 9.26899 11.85001 0.089028 0.007245 0.202894 12.60192 11.32125 16.21018 -0.055850 0.032616 0.031908 9.00104 1.53920 17.01947 -0.540813 -0.085184 -0.053302 11.78126 15.69390 11.84389 -0.034031 0.218011 0.163699 4.02326 14.96952 1.34666 0.014286 0.086457 -0.248150 10.09550 5.37759 11.03445 -0.097647 0.090642 0.019612 2.07688 10.11841 17.14716 -0.031321 0.081714 0.214497 8.78003 12.63213 1.09672 0.101484 0.374434 -0.150556 5.89113 1.19774 10.92922 -0.239988 0.395809 -0.278177 ----------------------------------------------------------------------------------- total drift: 0.192029 0.251500 -0.080381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3214.2101923104 eV energy without entropy= -3214.1389680143 energy(sigma->0) = -3214.17458016 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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) -------------------------------------------------------------------------------------- 309.446 0.000 -2.236 0.001 0.905 -0.001 -2.236 -0.001 311.968 0.000 -1.233 -0.001 0.905 0.001 -1.233 0.001 304.325 0.000 -------------------------------------------------------------------------------------- sumrule: sum of plasma frequencies squared should yield (valence only): 407.313 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 0.22731 5.86682 2.89571 3.96959 1.51066 -0.93449 -1.77757 0.45462 1.50554 1.10763 1.21845 0.46164 -0.29754 -0.59744 0.68194 1.06310 0.58059 0.67476 0.23814 -0.00312 -0.39561 0.90925 0.94391 0.52083 0.63181 -0.20781 0.21144 -0.20532 1.13656 1.03456 0.70415 0.52493 -0.39896 0.27131 -0.33518 1.36387 0.95144 0.51359 0.56650 -0.18221 0.11060 -0.10409 1.59118 1.09517 0.76077 0.77554 -0.23801 0.11160 -0.17512 1.81850 1.08183 1.00668 1.42308 -0.29303 0.05768 -0.04988 2.04581 0.94960 1.15549 1.38177 -0.31715 0.23705 -0.13861 2.27312 0.99859 0.89312 1.57100 -0.25783 -0.04811 -0.11888 2.50043 1.33614 0.96353 1.51358 -0.18920 -0.06605 -0.17005 2.72774 1.45896 1.41730 1.06883 -0.13293 0.04320 -0.23724 2.95506 1.67857 1.81562 1.20497 -0.43784 0.13017 -0.37543 3.18237 1.92643 1.45742 1.30746 -0.40222 0.10273 -0.39393 3.40968 1.70625 1.77220 1.69670 -0.20452 0.09812 -0.30040 3.63699 1.71975 1.95375 2.04900 -0.07250 0.01176 0.18205 3.86431 2.10023 2.26226 1.58883 -0.42339 -0.00572 0.18260 4.09162 1.84008 2.30624 1.47868 -0.36596 -0.10204 0.14158 4.31893 2.05376 2.26107 1.72394 -0.37253 -0.08457 0.02158 4.54624 2.17921 2.46248 2.22138 -0.35247 -0.15936 0.00538 4.77355 2.25834 2.59429 2.35975 -0.35210 -0.14712 0.09228 5.00087 2.42338 2.56092 2.26996 -0.35404 -0.32408 0.15229 5.22818 2.05301 2.29149 1.87323 -0.22134 -0.28360 0.18776 5.45549 1.74502 1.87197 1.38580 -0.00725 -0.08952 0.17529 5.68280 1.38944 1.58527 1.17104 0.03797 -0.07754 0.07645 5.91011 1.24656 1.36789 1.11721 0.03326 -0.08552 0.10493 6.13743 1.11026 1.26365 1.04628 0.03453 -0.10477 0.08442 6.36474 1.00259 1.23071 0.94545 0.01014 -0.09001 0.01530 6.59205 1.00683 1.17126 0.90615 0.00481 -0.08832 -0.01285 6.81936 0.97569 1.09983 0.87751 0.01922 -0.09241 -0.04009 7.04667 0.94976 1.05060 0.86265 0.03027 -0.11931 -0.04890 7.27399 0.97191 0.99123 0.88469 0.02406 -0.07539 -0.03309 7.50130 0.98192 1.01772 0.89791 0.00936 -0.05837 -0.02759 7.72861 0.99915 1.05754 0.93318 -0.00786 -0.03423 -0.02110 7.95592 1.01096 0.99476 0.97696 0.00638 -0.02270 -0.00375 8.18323 1.04577 1.00966 1.02155 0.00557 -0.00763 -0.01399 8.41055 1.07085 1.06613 1.08815 0.00397 -0.01157 -0.00389 8.63786 1.10710 1.12934 1.18948 0.00131 -0.03209 0.02204 8.86517 1.19188 1.19293 1.28612 0.01283 -0.05007 0.01793 9.09248 1.27293 1.26634 1.37403 0.02413 -0.05127 0.00883 9.31980 1.35373 1.35449 1.44755 0.02711 -0.05310 0.00321 9.54711 1.45533 1.45294 1.53832 0.02335 -0.02716 -0.00144 9.77442 1.54580 1.58378 1.63503 0.02791 0.00070 -0.00367 10.00173 1.67406 1.73484 1.72719 0.04317 -0.00006 0.02322 10.22904 1.78844 1.86596 1.86295 0.04882 -0.00889 0.03687 10.45636 1.93345 1.97873 1.98627 0.04074 -0.01572 0.04294 10.68367 2.06235 2.09766 2.10795 0.03493 -0.02554 0.04596 10.91098 2.18297 2.23317 2.22186 0.04643 -0.01438 0.02612 11.13829 2.31554 2.39661 2.29563 0.03254 -0.00082 0.03938 11.36560 2.44181 2.54281 2.34201 0.01972 -0.00895 0.03423 11.59292 2.52933 2.62675 2.38346 0.02878 -0.01032 0.05171 11.82023 2.60167 2.67340 2.43814 0.01060 0.00033 0.04119 12.04754 2.63483 2.69400 2.51203 -0.00190 -0.00626 0.06620 12.27485 2.66458 2.69145 2.55722 -0.00004 -0.00260 0.08509 12.50216 2.70415 2.68581 2.59296 -0.00249 0.00209 0.07509 12.72948 2.64892 2.69119 2.61835 0.00241 0.00829 0.06807 12.95679 2.61512 2.70517 2.62798 0.01795 0.02032 0.05417 13.18410 2.61643 2.70871 2.65080 0.02949 0.02444 0.02619 13.41141 2.59891 2.68486 2.65104 0.02877 0.03029 0.01239 13.63872 2.63728 2.66213 2.67649 0.02233 0.02660 0.01577 13.86604 2.60222 2.59725 2.66985 0.01184 0.03983 0.02415 14.09335 2.52835 2.54545 2.57724 -0.01696 0.05222 0.01916 14.32066 2.47373 2.49072 2.45738 -0.01581 0.03859 0.00617 14.54797 2.37913 2.38688 2.32137 -0.02222 0.03694 0.03416 14.77529 2.29093 2.28153 2.19467 -0.01608 0.03324 0.03551 15.00260 2.19102 2.17008 2.07244 -0.02383 0.02163 0.02468 15.22991 2.09675 2.09701 1.97714 -0.04198 0.00370 0.02011 15.45722 2.00837 2.01159 1.88620 -0.04630 -0.01249 0.01896 15.68453 1.90949 1.92293 1.79558 -0.05030 -0.01394 0.00694 15.91185 1.82141 1.85097 1.71480 -0.04681 -0.01380 0.00316 16.13916 1.73978 1.77464 1.62830 -0.03429 -0.01516 -0.00112 16.36647 1.65962 1.70399 1.54040 -0.02736 -0.01467 0.00209 16.59378 1.58994 1.62303 1.46649 -0.02655 -0.01735 -0.00317 16.82109 1.51159 1.55111 1.39858 -0.02978 -0.00987 -0.00336 17.04841 1.44112 1.48787 1.34372 -0.04091 -0.00641 -0.00556 17.27572 1.37825 1.43053 1.29148 -0.03954 -0.01210 -0.00187 17.50303 1.30614 1.36975 1.22893 -0.03830 -0.01863 0.00315 17.73034 1.24496 1.29819 1.17105 -0.03484 -0.01923 0.00500 17.95765 1.19321 1.22823 1.12262 -0.02917 -0.01978 0.00703 18.18497 1.13988 1.16590 1.07262 -0.02653 -0.02175 0.00294 18.41228 1.08677 1.10203 1.02759 -0.02357 -0.02324 0.00211 18.63959 1.04422 1.05053 0.97921 -0.02285 -0.02049 -0.00002 18.86690 0.99396 1.00401 0.93623 -0.01829 -0.01956 -0.00470 19.09421 0.94863 0.96511 0.90092 -0.01917 -0.01881 -0.00647 19.32153 0.90582 0.92468 0.86452 -0.01698 -0.01831 -0.00654 19.54884 0.86531 0.88252 0.82575 -0.01545 -0.01720 -0.00846 19.77615 0.82967 0.83900 0.79418 -0.01317 -0.01581 -0.00762 20.00346 0.79777 0.80254 0.76392 -0.00988 -0.01546 -0.00700 20.23077 0.76603 0.76921 0.73535 -0.01191 -0.01276 -0.00647 20.45809 0.73508 0.73855 0.70818 -0.00924 -0.00943 -0.00476 20.68540 0.70583 0.70935 0.68609 -0.01018 -0.00953 -0.00338 20.91271 0.68097 0.68308 0.66103 -0.00743 -0.01208 -0.00231 21.14002 0.65721 0.65554 0.63915 -0.00443 -0.01039 -0.00168 21.36734 0.63720 0.63271 0.62035 -0.00186 -0.00924 -0.00004 21.59465 0.61690 0.60308 0.60214 0.00121 -0.00796 -0.00062 21.82196 0.59713 0.58152 0.58139 0.00228 -0.00709 -0.00153 22.04927 0.57688 0.56324 0.56231 0.00241 -0.00613 -0.00054 22.27658 0.55934 0.54788 0.54590 0.00366 -0.00331 -0.00078 22.50390 0.54346 0.53424 0.53133 0.00532 -0.00135 -0.00094 22.73121 0.52442 0.51641 0.52007 0.00542 -0.00096 -0.00217 22.95852 0.51112 0.50023 0.51029 0.00574 0.00070 -0.00084 23.18583 0.49696 0.48485 0.49931 0.00542 -0.00072 -0.00105 23.41314 0.48431 0.46851 0.49018 0.00522 -0.00052 -0.00089 23.64046 0.47225 0.45453 0.48000 0.00332 0.00021 -0.00217 23.86777 0.45888 0.44314 0.46624 0.00082 0.00256 -0.00289 24.09508 0.44534 0.43134 0.45296 0.00132 0.00371 -0.00321 24.32239 0.43530 0.42269 0.44186 0.00111 0.00661 -0.00527 24.54970 0.42450 0.41083 0.43268 0.00178 0.00647 -0.00462 24.77702 0.41258 0.39973 0.42341 0.00243 0.00611 -0.00454 25.00433 0.40260 0.38800 0.41486 0.00237 0.00525 -0.00532 25.23164 0.39036 0.37859 0.40591 0.00230 0.00611 -0.00401 25.45895 0.38068 0.36861 0.39535 0.00377 0.00671 -0.00426 25.68626 0.36897 0.35697 0.38443 0.00360 0.00642 -0.00400 25.91358 0.35830 0.34818 0.37565 0.00283 0.00514 -0.00506 26.14089 0.34968 0.33892 0.36624 0.00375 0.00586 -0.00438 26.36820 0.34153 0.32902 0.35800 0.00420 0.00624 -0.00227 26.59551 0.33283 0.31921 0.34895 0.00500 0.00631 -0.00228 26.82283 0.32498 0.30943 0.34179 0.00638 0.00499 -0.00219 27.05014 0.31654 0.30055 0.33367 0.00786 0.00587 -0.00156 27.27745 0.30812 0.29294 0.32596 0.00832 0.00652 -0.00115 27.50476 0.30116 0.28663 0.31934 0.00770 0.00649 -0.00010 27.73207 0.29292 0.27981 0.31219 0.00799 0.00674 -0.00008 27.95939 0.28585 0.27224 0.30452 0.00824 0.00680 -0.00034 28.18670 0.27931 0.26672 0.29690 0.00883 0.00731 -0.00021 28.41401 0.27325 0.26045 0.28867 0.00895 0.00685 -0.00131 28.64132 0.26798 0.25426 0.28172 0.00978 0.00608 -0.00191 28.86863 0.26134 0.24862 0.27522 0.01008 0.00560 -0.00212 29.09595 0.25553 0.24338 0.26941 0.00972 0.00638 -0.00182 29.32326 0.24832 0.23772 0.26290 0.00911 0.00576 -0.00136 29.55057 0.24194 0.23236 0.25681 0.00921 0.00482 -0.00125 29.77788 0.23547 0.22737 0.25100 0.00916 0.00414 -0.00087 30.00519 0.22953 0.22246 0.24564 0.00841 0.00450 -0.00120 30.23251 0.22401 0.21782 0.23980 0.00779 0.00520 -0.00066 30.45982 0.21960 0.21182 0.23400 0.00736 0.00544 -0.00079 30.68713 0.21276 0.20663 0.22850 0.00716 0.00542 -0.00079 30.91444 0.20807 0.20138 0.22158 0.00701 0.00529 -0.00044 31.14175 0.20243 0.19565 0.21608 0.00705 0.00502 -0.00062 31.36907 0.19723 0.18976 0.21058 0.00719 0.00495 -0.00117 31.59638 0.19113 0.18324 0.20359 0.00581 0.00477 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35.68800 0.08380 0.08174 0.08626 0.00095 0.00136 -0.00131 35.91531 0.07832 0.07700 0.08085 0.00083 0.00091 -0.00134 36.14262 0.07394 0.07266 0.07613 0.00068 0.00099 -0.00099 36.36993 0.06925 0.06861 0.07171 0.00059 0.00095 -0.00073 36.59724 0.06521 0.06452 0.06763 0.00041 0.00080 -0.00046 36.82456 0.06191 0.06103 0.06350 0.00022 0.00080 -0.00028 37.05187 0.05883 0.05775 0.05999 -0.00007 0.00066 -0.00041 37.27918 0.05617 0.05506 0.05761 -0.00025 0.00082 -0.00036 37.50649 0.05362 0.05260 0.05475 -0.00032 0.00083 -0.00025 37.73380 0.05119 0.05021 0.05201 -0.00051 0.00077 -0.00016 37.96112 0.04905 0.04819 0.04962 -0.00069 0.00068 -0.00036 38.18843 0.04689 0.04617 0.04750 -0.00079 0.00078 -0.00041 38.41574 0.04496 0.04392 0.04519 -0.00096 0.00088 -0.00022 38.64305 0.04297 0.04242 0.04295 -0.00097 0.00080 -0.00029 38.87037 0.04114 0.04060 0.04097 -0.00103 0.00048 -0.00013 39.09768 0.03949 0.03916 0.03909 -0.00071 0.00038 -0.00008 39.32499 0.03787 0.03747 0.03718 -0.00066 0.00046 0.00003 39.55230 0.03614 0.03568 0.03525 -0.00063 0.00025 0.00003 39.77961 0.03433 0.03421 0.03314 -0.00047 0.00022 -0.00003 40.00693 0.03284 0.03277 0.03156 -0.00033 -0.00000 -0.00009 40.23424 0.03133 0.03096 0.03012 -0.00035 -0.00000 0.00003 40.46155 0.02964 0.02936 0.02854 -0.00034 0.00014 0.00009 40.68886 0.02807 0.02783 0.02694 -0.00040 0.00013 0.00016 40.91617 0.02661 0.02656 0.02550 -0.00040 0.00002 0.00019 41.14349 0.02542 0.02516 0.02421 -0.00061 -0.00018 0.00014 41.37080 0.02410 0.02388 0.02304 -0.00058 -0.00005 0.00023 41.59811 0.02291 0.02281 0.02190 -0.00049 0.00002 0.00021 41.82542 0.02186 0.02179 0.02077 -0.00058 0.00002 0.00025 42.05273 0.02056 0.02062 0.01967 -0.00054 0.00005 0.00020 42.28005 0.01936 0.01974 0.01854 -0.00051 -0.00002 0.00016 42.50736 0.01831 0.01889 0.01765 -0.00044 -0.00004 0.00013 42.73467 0.01753 0.01808 0.01682 -0.00039 -0.00009 0.00016 42.96198 0.01669 0.01716 0.01606 -0.00035 -0.00015 0.00016 43.18929 0.01575 0.01627 0.01514 -0.00029 -0.00018 0.00018 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0.00000 66.60244 0.00026 0.00026 0.00025 -0.00000 -0.00000 0.00000 66.82975 0.00025 0.00025 0.00025 -0.00000 -0.00000 0.00000 67.05706 0.00025 0.00025 0.00025 -0.00000 -0.00000 0.00000 67.28438 0.00025 0.00025 0.00024 -0.00000 -0.00000 0.00000 67.51169 0.00024 0.00025 0.00024 -0.00000 -0.00000 0.00000 67.73900 0.00024 0.00024 0.00024 -0.00000 -0.00000 0.00000 67.96631 0.00024 0.00024 0.00024 -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 14.58298 8.76635 10.34840 1.12493 -0.85206 -4.02763 0.22731 4.00895 4.49007 4.50524 0.09068 -0.24598 -0.19542 0.45462 3.13431 3.51689 3.08360 -0.64579 0.45294 0.22170 0.68194 3.55935 3.68775 3.49014 -0.79436 0.35622 0.16835 0.90925 3.90551 3.88788 3.59233 -0.64312 0.15976 0.03622 1.13656 3.80375 4.02258 3.82221 -0.42467 0.05554 0.07652 1.36387 3.81772 4.03165 4.05359 -0.28820 -0.06241 0.07955 1.59118 3.69222 4.13074 4.12186 -0.30541 -0.06402 0.05682 1.81850 3.76373 4.19455 4.31785 -0.33039 -0.02795 0.07041 2.04581 3.58200 3.81616 3.59037 -0.13164 -0.16987 -0.00763 2.27312 3.94566 3.92744 3.99432 -0.14232 -0.24531 -0.00629 2.50043 3.82188 4.11075 2.82395 -0.03948 0.00922 -0.06482 2.72774 3.88237 4.38685 3.28380 -0.27249 0.01712 -0.11075 2.95506 3.77174 3.63955 3.38630 -0.26501 -0.05321 0.06583 3.18237 3.43609 3.77863 3.53913 0.03412 -0.11575 0.20107 3.40968 3.18788 3.80587 3.49961 0.10582 -0.21093 0.52410 3.63699 3.41263 3.79838 3.03362 -0.13606 -0.21176 0.44954 3.86431 3.09636 3.42895 2.83657 -0.17434 -0.24303 0.18853 4.09162 2.95173 3.32704 2.97343 -0.01805 -0.20490 0.10414 4.31893 2.99589 3.00221 3.15944 0.07037 -0.20375 0.05169 4.54624 2.85513 2.92823 3.02026 0.07533 -0.14549 0.14621 4.77355 2.55656 2.64497 2.45909 0.15614 -0.19859 0.17150 5.00087 2.16836 2.13037 2.08242 0.24332 -0.11154 0.13092 5.22818 1.74237 1.78575 1.57431 0.41143 0.08422 0.06418 5.45549 1.62093 1.58535 1.61087 0.35145 0.09807 -0.03619 5.68280 1.64128 1.67017 1.78193 0.23183 0.01664 -0.02717 5.91011 1.77831 1.73245 1.91706 0.15876 0.02034 -0.02434 6.13743 1.81850 1.85354 1.91348 0.13681 -0.00161 -0.08401 6.36474 1.95573 1.93340 2.01122 0.09568 0.03289 -0.08851 6.59205 2.06466 1.95602 2.09190 0.10253 0.01807 -0.07003 6.81936 2.09878 1.98614 2.16717 0.11152 0.01501 -0.03739 7.04667 2.18267 2.05364 2.25383 0.07513 0.04986 -0.00488 7.27399 2.25328 2.13900 2.32601 0.06279 0.07615 0.01343 7.50130 2.29621 2.24791 2.39229 0.04815 0.07105 0.01977 7.72861 2.33831 2.24423 2.45884 0.05233 0.06935 0.03398 7.95592 2.39663 2.30803 2.51555 0.06101 0.06131 0.02978 8.18323 2.45045 2.40810 2.57585 0.05492 0.04160 0.03138 8.41055 2.48856 2.50044 2.63559 0.05168 0.02082 0.04331 8.63786 2.56631 2.55105 2.68470 0.05792 0.00591 0.04441 8.86517 2.62269 2.60944 2.69338 0.06303 0.01922 0.02193 9.09248 2.65907 2.65845 2.69560 0.05724 0.03291 0.02194 9.31980 2.68987 2.70705 2.68878 0.04775 0.05240 0.02340 9.54711 2.71034 2.74467 2.70699 0.03988 0.06680 0.03263 9.77442 2.72593 2.78705 2.69030 0.04933 0.05737 0.04279 10.00173 2.73341 2.77511 2.68293 0.03949 0.03023 0.06186 10.22904 2.72820 2.73832 2.67275 0.02318 0.02581 0.04570 10.45636 2.69757 2.69448 2.61328 0.00949 0.02320 0.03610 10.68367 2.63162 2.63733 2.53641 0.01320 0.03053 0.02079 10.91098 2.56647 2.60422 2.43000 -0.00149 0.04982 0.02309 11.13829 2.48495 2.51229 2.31178 -0.02008 0.03424 0.03162 11.36560 2.35415 2.35899 2.19978 -0.00327 0.03072 0.02887 11.59292 2.21503 2.18501 2.10716 -0.01687 0.03453 0.02666 11.82023 2.06084 2.01596 2.02886 -0.02365 0.03475 0.02585 12.04754 1.90510 1.85341 1.92028 -0.01524 0.02761 0.03190 12.27485 1.78116 1.71077 1.79299 -0.00595 0.04342 0.00581 12.50216 1.60431 1.59666 1.68167 -0.00222 0.03783 -0.01890 12.72948 1.45081 1.48292 1.53629 0.00505 0.04319 -0.02490 12.95679 1.35406 1.36098 1.42479 0.00398 0.04132 -0.04567 13.18410 1.26514 1.22810 1.29524 0.00452 0.03011 -0.05057 13.41141 1.16084 1.08579 1.16610 -0.02509 0.02967 -0.02927 13.63872 1.03393 0.95142 1.02230 -0.03587 0.01760 -0.01756 13.86604 0.87695 0.81025 0.82998 -0.04702 0.02839 -0.01562 14.09335 0.73902 0.71008 0.62321 -0.04445 0.00124 -0.02851 14.32066 0.61530 0.57776 0.48144 -0.03400 -0.00389 -0.00617 14.54797 0.51298 0.45915 0.37278 -0.02501 -0.01270 -0.00181 14.77529 0.41056 0.36816 0.30523 -0.02712 -0.02943 -0.02575 15.00260 0.33589 0.32595 0.25057 -0.03819 -0.03392 -0.03160 15.22991 0.26975 0.27071 0.22316 -0.03151 -0.03980 -0.02704 15.45722 0.21949 0.22071 0.18435 -0.02023 -0.03023 -0.03594 15.68453 0.17490 0.18457 0.15596 -0.00730 -0.02214 -0.03326 15.91185 0.14735 0.15623 0.13338 0.00332 -0.01575 -0.03113 16.13916 0.11728 0.12160 0.10805 0.01285 -0.01275 -0.02486 16.36647 0.10374 0.09479 0.10112 0.00652 -0.00942 -0.02207 16.59378 0.08059 0.06626 0.09961 0.00286 -0.00588 -0.02347 16.82109 0.06728 0.06015 0.10501 -0.00443 0.00126 -0.01932 17.04841 0.05899 0.05701 0.10878 0.00271 -0.00998 -0.01304 17.27572 0.05324 0.03768 0.10165 0.00847 -0.01170 -0.01095 17.50303 0.04863 0.02118 0.09864 0.01622 -0.00818 -0.00749 17.73034 0.05999 0.00573 0.10657 0.02064 -0.00505 -0.01184 17.95765 0.06235 0.00641 0.11445 0.02359 -0.00258 -0.01707 18.18497 0.06639 0.00995 0.11706 0.02242 -0.00155 -0.01585 18.41228 0.07583 0.02103 0.12456 0.02271 0.00211 -0.01777 18.63959 0.08067 0.03850 0.13543 0.02510 0.00641 -0.01973 18.86690 0.08689 0.05172 0.15087 0.02406 0.00741 -0.01872 19.09421 0.09889 0.06517 0.16119 0.02450 0.00847 -0.01402 19.32153 0.11113 0.07116 0.17040 0.02473 0.00959 -0.01384 19.54884 0.12578 0.08290 0.18440 0.02564 0.01118 -0.01204 19.77615 0.14086 0.09631 0.19938 0.02739 0.01377 -0.00811 20.00346 0.15621 0.11253 0.21413 0.02277 0.01347 -0.00669 20.23077 0.16775 0.12790 0.22788 0.02477 0.01662 -0.00554 20.45809 0.18269 0.14295 0.24404 0.02482 0.01481 -0.00348 20.68540 0.19846 0.16170 0.25475 0.02532 0.01219 -0.00440 20.91271 0.21471 0.17238 0.26809 0.02712 0.01342 -0.00359 21.14002 0.23029 0.18923 0.28286 0.02790 0.01585 -0.00382 21.36734 0.24397 0.20086 0.29641 0.02609 0.01564 -0.00442 21.59465 0.25593 0.21517 0.30610 0.02530 0.01738 -0.00571 21.82196 0.26721 0.23412 0.31811 0.02290 0.01713 -0.00513 22.04927 0.27908 0.25174 0.33017 0.02141 0.01819 -0.00502 22.27658 0.29263 0.26769 0.34404 0.02136 0.01886 -0.00590 22.50390 0.30291 0.27767 0.35912 0.01878 0.01749 -0.00563 22.73121 0.31446 0.28729 0.37015 0.01693 0.01641 -0.00598 22.95852 0.32720 0.30001 0.38082 0.01551 0.01567 -0.00492 23.18583 0.33798 0.31091 0.38986 0.01391 0.01434 -0.00596 23.41314 0.34751 0.32239 0.39630 0.01204 0.01497 -0.00625 23.64046 0.35630 0.33434 0.40148 0.01046 0.01710 -0.00698 23.86777 0.36410 0.34647 0.40705 0.01144 0.01632 -0.00669 24.09508 0.37347 0.35734 0.41368 0.01204 0.01584 -0.00676 24.32239 0.38375 0.36622 0.42293 0.01328 0.01469 -0.00564 24.54970 0.38949 0.37360 0.43102 0.01305 0.01216 -0.00462 24.77702 0.39729 0.38138 0.43696 0.01340 0.01093 -0.00424 25.00433 0.40448 0.39000 0.44256 0.01234 0.01029 -0.00333 25.23164 0.41075 0.39897 0.44742 0.01332 0.01070 -0.00179 25.45895 0.41892 0.40504 0.45129 0.01304 0.00948 -0.00291 25.68626 0.42518 0.41297 0.45742 0.01210 0.00778 -0.00240 25.91358 0.43390 0.42120 0.46347 0.01215 0.00817 -0.00158 26.14089 0.44204 0.42770 0.46946 0.01323 0.00817 0.00016 26.36820 0.44900 0.43504 0.47475 0.01270 0.00774 0.00028 26.59551 0.45502 0.44130 0.48041 0.01329 0.00645 -0.00083 26.82283 0.46158 0.44992 0.48613 0.01330 0.00673 0.00004 27.05014 0.46736 0.45788 0.49038 0.01207 0.00739 -0.00052 27.27745 0.47429 0.46593 0.49544 0.01070 0.00652 0.00021 27.50476 0.48005 0.47343 0.50111 0.00965 0.00569 -0.00024 27.73207 0.48639 0.48000 0.50407 0.00991 0.00556 -0.00133 27.95939 0.49215 0.48619 0.50787 0.00897 0.00523 -0.00180 28.18670 0.49872 0.49377 0.51218 0.00890 0.00455 -0.00230 28.41401 0.50477 0.49929 0.51637 0.00825 0.00300 -0.00272 28.64132 0.50883 0.50508 0.52145 0.00747 0.00278 -0.00252 28.86863 0.51323 0.51089 0.52658 0.00603 0.00317 -0.00140 29.09595 0.51734 0.51651 0.53054 0.00482 0.00277 -0.00076 29.32326 0.52150 0.52084 0.53444 0.00426 0.00159 -0.00099 29.55057 0.52617 0.52631 0.53835 0.00408 0.00158 -0.00098 29.77788 0.53063 0.53068 0.54240 0.00253 0.00198 -0.00131 30.00519 0.53564 0.53525 0.54577 0.00220 0.00305 -0.00093 30.23251 0.54049 0.53815 0.54811 0.00165 0.00224 -0.00105 30.45982 0.54366 0.54196 0.55156 0.00163 0.00216 -0.00114 30.68713 0.54750 0.54575 0.55399 0.00160 0.00133 -0.00126 30.91444 0.55155 0.54900 0.55677 0.00115 0.00134 -0.00143 31.14175 0.55456 0.55194 0.55991 0.00097 0.00074 -0.00193 31.36907 0.55737 0.55476 0.56184 -0.00009 0.00049 -0.00230 31.59638 0.56042 0.55828 0.56382 -0.00085 0.00003 -0.00163 31.82369 0.56349 0.56172 0.56696 -0.00017 -0.00018 -0.00191 32.05100 0.56695 0.56647 0.56990 -0.00017 -0.00010 -0.00149 32.27832 0.57025 0.57010 0.57335 -0.00039 -0.00015 -0.00081 32.50563 0.57368 0.57313 0.57543 -0.00090 -0.00092 -0.00066 32.73294 0.57698 0.57622 0.57807 -0.00087 -0.00124 0.00010 32.96025 0.58021 0.57951 0.58019 -0.00097 -0.00094 0.00049 33.18756 0.58376 0.58365 0.58355 -0.00088 -0.00123 -0.00041 33.41488 0.58772 0.58761 0.58699 -0.00142 -0.00142 -0.00070 33.64219 0.59137 0.59299 0.59089 -0.00127 -0.00157 -0.00084 33.86950 0.59574 0.59792 0.59445 -0.00113 -0.00117 -0.00100 34.09681 0.59957 0.60205 0.59844 -0.00170 -0.00088 -0.00104 34.32412 0.60395 0.60627 0.60179 -0.00182 -0.00095 -0.00072 34.55144 0.60825 0.61104 0.60602 -0.00191 -0.00071 -0.00095 34.77875 0.61296 0.61541 0.61006 -0.00173 -0.00047 -0.00043 35.00606 0.61762 0.62074 0.61454 -0.00182 -0.00056 -0.00004 35.23337 0.62217 0.62574 0.61955 -0.00173 -0.00056 -0.00012 35.46068 0.62729 0.63098 0.62509 -0.00150 -0.00032 0.00000 35.68800 0.63241 0.63611 0.63094 -0.00167 -0.00051 0.00005 35.91531 0.63816 0.64101 0.63691 -0.00133 -0.00063 0.00040 36.14262 0.64395 0.64663 0.64297 -0.00131 -0.00043 0.00062 36.36993 0.64970 0.65181 0.64904 -0.00136 -0.00045 0.00063 36.59724 0.65605 0.65752 0.65476 -0.00116 -0.00036 0.00057 36.82456 0.66218 0.66331 0.66081 -0.00132 -0.00043 0.00022 37.05187 0.66797 0.66886 0.66708 -0.00122 -0.00019 0.00021 37.27918 0.67361 0.67472 0.67283 -0.00101 -0.00020 0.00013 37.50649 0.67881 0.67984 0.67797 -0.00084 -0.00021 0.00034 37.73380 0.68396 0.68506 0.68327 -0.00088 -0.00029 0.00004 37.96112 0.68908 0.69001 0.68840 -0.00064 -0.00024 -0.00001 38.18843 0.69395 0.69470 0.69328 -0.00052 -0.00016 0.00013 38.41574 0.69842 0.69948 0.69789 -0.00024 -0.00034 0.00016 38.64305 0.70314 0.70403 0.70261 0.00008 -0.00059 0.00018 38.87037 0.70743 0.70834 0.70726 0.00031 -0.00056 0.00018 39.09768 0.71184 0.71264 0.71150 0.00053 -0.00036 0.00019 39.32499 0.71588 0.71640 0.71584 0.00048 -0.00044 0.00015 39.55230 0.71979 0.72046 0.71983 0.00060 -0.00045 0.00000 39.77961 0.72385 0.72446 0.72420 0.00073 -0.00045 -0.00005 40.00693 0.72778 0.72804 0.72840 0.00063 -0.00035 0.00010 40.23424 0.73146 0.73170 0.73252 0.00056 -0.00011 0.00006 40.46155 0.73523 0.73546 0.73631 0.00057 -0.00012 0.00006 40.68886 0.73892 0.73936 0.74025 0.00052 -0.00019 0.00006 40.91617 0.74285 0.74303 0.74413 0.00053 -0.00025 -0.00005 41.14349 0.74645 0.74662 0.74799 0.00053 -0.00006 -0.00007 41.37080 0.74998 0.75031 0.75178 0.00073 0.00008 0.00001 41.59811 0.75348 0.75382 0.75525 0.00074 0.00009 -0.00018 41.82542 0.75688 0.75718 0.75880 0.00076 0.00006 -0.00016 42.05273 0.76010 0.76057 0.76221 0.00086 0.00004 -0.00027 42.28005 0.76356 0.76387 0.76566 0.00096 0.00003 -0.00022 42.50736 0.76696 0.76706 0.76912 0.00098 0.00005 -0.00025 42.73467 0.77021 0.77005 0.77228 0.00103 0.00003 -0.00022 42.96198 0.77319 0.77296 0.77539 0.00104 0.00011 -0.00024 43.18929 0.77621 0.77577 0.77829 0.00110 0.00022 -0.00025 43.41661 0.77912 0.77859 0.78122 0.00105 0.00027 -0.00030 43.64392 0.78197 0.78128 0.78410 0.00106 0.00034 -0.00028 43.87123 0.78473 0.78417 0.78704 0.00097 0.00036 -0.00023 44.09854 0.78756 0.78718 0.79005 0.00090 0.00033 -0.00029 44.32586 0.79041 0.79018 0.79303 0.00099 0.00032 -0.00034 44.55317 0.79350 0.79317 0.79604 0.00100 0.00035 -0.00037 44.78048 0.79660 0.79609 0.79906 0.00099 0.00040 -0.00041 45.00779 0.79954 0.79893 0.80199 0.00094 0.00029 -0.00041 45.23510 0.80232 0.80174 0.80470 0.00095 0.00031 -0.00045 45.46242 0.80513 0.80450 0.80749 0.00097 0.00036 -0.00047 45.68973 0.80777 0.80721 0.81012 0.00096 0.00040 -0.00047 45.91704 0.81043 0.80983 0.81271 0.00093 0.00041 -0.00040 46.14435 0.81303 0.81237 0.81517 0.00088 0.00041 -0.00042 46.37166 0.81549 0.81487 0.81762 0.00089 0.00035 -0.00038 46.59898 0.81799 0.81731 0.82005 0.00086 0.00037 -0.00033 46.82629 0.82043 0.81972 0.82244 0.00084 0.00036 -0.00030 47.05360 0.82280 0.82207 0.82477 0.00085 0.00028 -0.00032 47.28091 0.82515 0.82440 0.82710 0.00083 0.00027 -0.00033 47.50822 0.82749 0.82666 0.82940 0.00083 0.00025 -0.00029 47.73554 0.82971 0.82897 0.83157 0.00081 0.00021 -0.00026 47.96285 0.83191 0.83116 0.83378 0.00084 0.00020 -0.00027 48.19016 0.83398 0.83327 0.83592 0.00085 0.00021 -0.00025 48.41747 0.83602 0.83533 0.83796 0.00081 0.00023 -0.00026 48.64478 0.83799 0.83731 0.83997 0.00082 0.00024 -0.00028 48.87210 0.83993 0.83926 0.84190 0.00081 0.00021 -0.00030 49.09941 0.84182 0.84117 0.84378 0.00085 0.00021 -0.00027 49.32672 0.84363 0.84304 0.84562 0.00079 0.00024 -0.00027 49.55403 0.84539 0.84480 0.84738 0.00078 0.00025 -0.00025 49.78135 0.84715 0.84652 0.84909 0.00077 0.00028 -0.00027 50.00866 0.84887 0.84820 0.85079 0.00079 0.00027 -0.00028 50.23597 0.85051 0.84982 0.85240 0.00080 0.00028 -0.00028 50.46328 0.85212 0.85142 0.85396 0.00077 0.00029 -0.00027 50.69059 0.85375 0.85310 0.85557 0.00079 0.00027 -0.00033 50.91791 0.85541 0.85473 0.85715 0.00078 0.00027 -0.00035 51.14522 0.85695 0.85627 0.85868 0.00078 0.00030 -0.00033 51.37253 0.85842 0.85780 0.86019 0.00077 0.00030 -0.00035 51.59984 0.85986 0.85930 0.86160 0.00077 0.00031 -0.00033 51.82715 0.86133 0.86078 0.86306 0.00074 0.00032 -0.00031 52.05447 0.86284 0.86228 0.86457 0.00072 0.00031 -0.00030 52.28178 0.86435 0.86374 0.86603 0.00070 0.00032 -0.00031 52.50909 0.86582 0.86523 0.86749 0.00070 0.00032 -0.00033 52.73640 0.86727 0.86668 0.86896 0.00070 0.00031 -0.00033 52.96371 0.86873 0.86813 0.87043 0.00070 0.00031 -0.00031 53.19103 0.87016 0.86956 0.87186 0.00069 0.00032 -0.00030 53.41834 0.87155 0.87094 0.87323 0.00069 0.00032 -0.00029 53.64565 0.87291 0.87230 0.87460 0.00068 0.00031 -0.00029 53.87296 0.87425 0.87363 0.87590 0.00067 0.00032 -0.00028 54.10027 0.87557 0.87494 0.87718 0.00067 0.00032 -0.00028 54.32759 0.87686 0.87621 0.87844 0.00067 0.00032 -0.00028 54.55490 0.87810 0.87746 0.87967 0.00066 0.00032 -0.00028 54.78221 0.87929 0.87867 0.88085 0.00066 0.00033 -0.00029 55.00952 0.88049 0.87986 0.88203 0.00065 0.00032 -0.00030 55.23684 0.88167 0.88104 0.88320 0.00066 0.00032 -0.00030 55.46415 0.88285 0.88223 0.88437 0.00066 0.00031 -0.00030 55.69146 0.88402 0.88340 0.88554 0.00066 0.00030 -0.00030 55.91877 0.88516 0.88456 0.88667 0.00066 0.00029 -0.00030 56.14608 0.88628 0.88568 0.88778 0.00065 0.00029 -0.00029 56.37340 0.88739 0.88678 0.88887 0.00065 0.00029 -0.00029 56.60071 0.88848 0.88788 0.88996 0.00064 0.00029 -0.00028 56.82802 0.88957 0.88897 0.89104 0.00064 0.00029 -0.00028 57.05533 0.89064 0.89004 0.89209 0.00063 0.00029 -0.00027 57.28264 0.89168 0.89109 0.89313 0.00063 0.00029 -0.00027 57.50996 0.89270 0.89211 0.89414 0.00062 0.00029 -0.00027 57.73727 0.89371 0.89312 0.89514 0.00062 0.00029 -0.00026 57.96458 0.89469 0.89411 0.89612 0.00061 0.00028 -0.00026 58.19189 0.89567 0.89509 0.89708 0.00061 0.00028 -0.00026 58.41920 0.89662 0.89604 0.89802 0.00060 0.00028 -0.00026 58.64652 0.89756 0.89699 0.89895 0.00060 0.00028 -0.00025 58.87383 0.89849 0.89792 0.89987 0.00059 0.00028 -0.00025 59.10114 0.89940 0.89883 0.90077 0.00059 0.00028 -0.00025 59.32845 0.90030 0.89973 0.90166 0.00058 0.00028 -0.00025 59.55576 0.90118 0.90062 0.90253 0.00058 0.00028 -0.00025 59.78308 0.90205 0.90149 0.90340 0.00058 0.00027 -0.00024 60.01039 0.90291 0.90235 0.90425 0.00057 0.00027 -0.00024 60.23770 0.90375 0.90320 0.90508 0.00057 0.00027 -0.00024 60.46501 0.90459 0.90404 0.90591 0.00056 0.00027 -0.00024 60.69232 0.90541 0.90486 0.90672 0.00056 0.00027 -0.00024 60.91964 0.90622 0.90567 0.90752 0.00056 0.00027 -0.00023 61.14695 0.90702 0.90648 0.90831 0.00055 0.00027 -0.00023 61.37426 0.90781 0.90727 0.90909 0.00055 0.00027 -0.00023 61.60157 0.90858 0.90805 0.90986 0.00055 0.00026 -0.00023 61.82889 0.90935 0.90881 0.91062 0.00054 0.00026 -0.00023 62.05620 0.91010 0.90957 0.91136 0.00054 0.00026 -0.00023 62.28351 0.91085 0.91032 0.91210 0.00053 0.00026 -0.00022 62.51082 0.91159 0.91106 0.91283 0.00053 0.00026 -0.00022 62.73813 0.91231 0.91179 0.91355 0.00053 0.00026 -0.00022 62.96545 0.91303 0.91251 0.91425 0.00052 0.00026 -0.00022 63.19276 0.91374 0.91322 0.91495 0.00052 0.00026 -0.00022 63.42007 0.91443 0.91392 0.91564 0.00052 0.00025 -0.00022 63.64738 0.91512 0.91461 0.91632 0.00051 0.00025 -0.00021 63.87469 0.91580 0.91529 0.91700 0.00051 0.00025 -0.00021 64.10201 0.91647 0.91597 0.91766 0.00051 0.00025 -0.00021 64.32932 0.91714 0.91663 0.91831 0.00050 0.00025 -0.00021 64.55663 0.91779 0.91729 0.91896 0.00050 0.00025 -0.00021 64.78394 0.91844 0.91794 0.91960 0.00050 0.00025 -0.00021 65.01125 0.91907 0.91858 0.92023 0.00049 0.00025 -0.00021 65.23857 0.91970 0.91921 0.92085 0.00049 0.00024 -0.00020 65.46588 0.92033 0.91983 0.92147 0.00049 0.00024 -0.00020 65.69319 0.92094 0.92045 0.92208 0.00048 0.00024 -0.00020 65.92050 0.92155 0.92106 0.92268 0.00048 0.00024 -0.00020 66.14781 0.92215 0.92166 0.92327 0.00048 0.00024 -0.00020 66.37513 0.92274 0.92226 0.92385 0.00048 0.00024 -0.00020 66.60244 0.92333 0.92285 0.92443 0.00047 0.00024 -0.00020 66.82975 0.92391 0.92343 0.92500 0.00047 0.00024 -0.00019 67.05706 0.92448 0.92400 0.92557 0.00047 0.00023 -0.00019 67.28438 0.92504 0.92457 0.92613 0.00046 0.00023 -0.00019 67.51169 0.92560 0.92513 0.92668 0.00046 0.00023 -0.00019 67.73900 0.92615 0.92568 0.92722 0.00046 0.00023 -0.00019 67.96631 0.92670 0.92623 0.92776 0.00046 0.00023 -0.00019 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 82.62833 54.38559 63.28621 11.44613 -8.23166 -20.69068 0.22731 7.06197 5.30140 6.17417 1.26121 -0.96574 -1.55215 0.45462 2.35766 2.14589 2.05766 0.15078 -0.07106 -0.46505 0.68194 1.78465 1.35241 1.38812 -0.00819 0.10522 -0.33347 0.90925 1.57632 1.14862 1.19049 -0.34755 0.24270 -0.19550 1.13656 1.52051 1.23357 1.01881 -0.47130 0.27974 -0.31858 1.36387 1.36092 0.95689 1.01440 -0.22365 0.10044 -0.09199 1.59118 1.42818 1.15228 1.16573 -0.27574 0.10276 -0.16709 1.81850 1.38465 1.35814 1.79061 -0.33012 0.05464 -0.04100 2.04581 1.19814 1.42675 1.62943 -0.32839 0.21875 -0.13879 2.27312 1.25816 1.14987 1.83892 -0.27010 -0.07103 -0.11903 2.50043 1.55964 1.21180 1.65159 -0.19082 -0.06442 -0.17539 2.72774 1.67030 1.66757 1.23579 -0.15365 0.04473 -0.24631 2.95506 1.86592 1.98985 1.36543 -0.45631 0.12640 -0.37056 3.18237 2.07796 1.63137 1.46690 -0.39905 0.09529 -0.38119 3.40968 1.83239 1.93591 1.84300 -0.19719 0.08502 -0.26806 3.63699 1.85257 2.10761 2.15894 -0.08023 -0.00019 0.20729 3.86431 2.20722 2.38616 1.68272 -0.43260 -0.01876 0.19204 4.09162 1.93431 2.41976 1.57448 -0.36674 -0.11213 0.14654 4.31893 2.14575 2.35234 1.82404 -0.36888 -0.09416 0.02370 4.54624 2.26068 2.54661 2.31046 -0.34918 -0.16547 0.01193 4.77355 2.32283 2.66272 2.41977 -0.34543 -0.15562 0.09958 5.00087 2.46903 2.60470 2.31254 -0.34422 -0.32851 0.15757 5.22818 2.07986 2.32021 1.89331 -0.20499 -0.27999 0.19015 5.45549 1.76655 1.89195 1.40711 0.00591 -0.08571 0.17370 5.68280 1.41109 1.60808 1.19796 0.04615 -0.07700 0.07548 5.91011 1.27246 1.39199 1.14797 0.03857 -0.08474 0.10411 6.13743 1.13638 1.29102 1.07553 0.03901 -0.10488 0.08154 6.36474 1.03234 1.25976 0.97696 0.01306 -0.08888 0.01242 6.59205 1.03898 1.19995 0.93905 0.00790 -0.08777 -0.01504 6.81936 1.00765 1.12839 0.91154 0.02256 -0.09200 -0.04119 7.04667 0.98316 1.08024 0.89810 0.03236 -0.11785 -0.04900 7.27399 1.00625 1.02234 0.92103 0.02578 -0.07323 -0.03270 7.50130 1.01633 1.05094 0.93493 0.01062 -0.05644 -0.02706 7.72861 1.03363 1.08950 0.97086 -0.00653 -0.03241 -0.02019 7.95592 1.04597 1.02749 1.01499 0.00792 -0.02112 -0.00300 8.18323 1.08115 1.04398 1.06002 0.00691 -0.00660 -0.01322 8.41055 1.10614 1.10179 1.12702 0.00519 -0.01108 -0.00285 8.63786 1.14333 1.16519 1.22849 0.00265 -0.03199 0.02309 8.86517 1.22847 1.22921 1.32430 0.01427 -0.04964 0.01841 9.09248 1.30940 1.30279 1.41129 0.02540 -0.05055 0.00930 9.31980 1.38997 1.39111 1.48373 0.02814 -0.05195 0.00370 9.54711 1.49113 1.48947 1.57407 0.02417 -0.02572 -0.00076 9.77442 1.58109 1.62039 1.66958 0.02894 0.00189 -0.00280 10.00173 1.70871 1.77034 1.76081 0.04396 0.00053 0.02449 10.22904 1.82223 1.89994 1.89566 0.04926 -0.00839 0.03776 10.45636 1.96592 2.01113 2.01710 0.04090 -0.01528 0.04363 10.68367 2.09286 2.12824 2.13667 0.03518 -0.02497 0.04634 10.91098 2.21165 2.26259 2.24799 0.04638 -0.01343 0.02654 11.13829 2.34218 2.42375 2.31909 0.03214 -0.00021 0.03997 11.36560 2.46557 2.56666 2.36301 0.01968 -0.00841 0.03474 11.59292 2.55021 2.64709 2.40244 0.02848 -0.00973 0.05217 11.82023 2.61951 2.69046 2.45547 0.01018 0.00092 0.04163 12.04754 2.64971 2.70801 2.52721 -0.00216 -0.00582 0.06675 12.27485 2.67721 2.70286 2.57002 -0.00013 -0.00187 0.08518 12.50216 2.71365 2.69522 2.60377 -0.00253 0.00269 0.07477 12.72948 2.65582 2.69864 2.62663 0.00249 0.00897 0.06768 12.95679 2.62044 2.71060 2.63442 0.01801 0.02097 0.05344 13.18410 2.62034 2.71203 2.65515 0.02959 0.02489 0.02539 13.41141 2.60119 2.68598 2.65340 0.02838 0.03074 0.01195 13.63872 2.63765 2.66127 2.67670 0.02179 0.02684 0.01552 13.86604 2.60030 2.59434 2.66725 0.01115 0.04026 0.02393 14.09335 2.52448 2.54119 2.57168 -0.01760 0.05222 0.01873 14.32066 2.46818 2.48466 2.44993 -0.01629 0.03854 0.00610 14.54797 2.37228 2.37927 2.31254 -0.02255 0.03677 0.03416 14.77529 2.28277 2.27279 2.18509 -0.01644 0.03283 0.03515 15.00260 2.18201 2.16096 2.06228 -0.02435 0.02117 0.02425 15.22991 2.08700 2.08728 1.96680 -0.04240 0.00317 0.01976 15.45722 1.99812 2.00136 1.87551 -0.04656 -0.01289 0.01848 15.68453 1.89884 1.91241 1.78469 -0.05039 -0.01423 0.00652 15.91185 1.81058 1.84026 1.70380 -0.04677 -0.01400 0.00277 16.13916 1.72872 1.76364 1.61713 -0.03412 -0.01532 -0.00142 16.36647 1.64857 1.69282 1.52931 -0.02728 -0.01478 0.00183 16.59378 1.57875 1.61166 1.45554 -0.02651 -0.01742 -0.00346 16.82109 1.50041 1.53984 1.38785 -0.02984 -0.00985 -0.00360 17.04841 1.42999 1.47674 1.33319 -0.04088 -0.00653 -0.00571 17.27572 1.36720 1.41931 1.28100 -0.03945 -0.01224 -0.00200 17.50303 1.29518 1.35849 1.21855 -0.03811 -0.01873 0.00307 17.73034 1.23429 1.28689 1.16090 -0.03460 -0.01929 0.00487 17.95765 1.18270 1.21709 1.11270 -0.02890 -0.01981 0.00683 18.18497 1.12955 1.15494 1.06284 -0.02629 -0.02177 0.00277 18.41228 1.07667 1.09134 1.01802 -0.02332 -0.02322 0.00192 18.63959 1.03430 1.04015 0.96988 -0.02258 -0.02041 -0.00024 18.86690 0.98423 0.99391 0.92718 -0.01804 -0.01948 -0.00490 19.09421 0.93914 0.95527 0.89209 -0.01891 -0.01872 -0.00662 19.32153 0.89658 0.91502 0.85589 -0.01672 -0.01821 -0.00668 19.54884 0.85632 0.87309 0.81737 -0.01518 -0.01709 -0.00859 19.77615 0.82094 0.82982 0.78605 -0.01289 -0.01567 -0.00770 20.00346 0.78929 0.79363 0.75603 -0.00965 -0.01532 -0.00706 20.23077 0.75777 0.76055 0.72768 -0.01167 -0.01259 -0.00652 20.45809 0.72706 0.73014 0.70077 -0.00900 -0.00929 -0.00479 20.68540 0.69805 0.70122 0.67885 -0.00993 -0.00942 -0.00343 20.91271 0.67344 0.67513 0.65401 -0.00717 -0.01195 -0.00235 21.14002 0.64990 0.64785 0.63234 -0.00416 -0.01024 -0.00172 21.36734 0.63010 0.62521 0.61375 -0.00161 -0.00910 -0.00008 21.59465 0.60999 0.59578 0.59569 0.00144 -0.00779 -0.00068 21.82196 0.59039 0.57448 0.57512 0.00249 -0.00694 -0.00157 22.04927 0.57032 0.55644 0.55621 0.00260 -0.00597 -0.00058 22.27658 0.55297 0.54129 0.53999 0.00385 -0.00314 -0.00083 22.50390 0.53724 0.52780 0.52562 0.00549 -0.00119 -0.00099 22.73121 0.51837 0.51012 0.51451 0.00557 -0.00081 -0.00222 22.95852 0.50524 0.49411 0.50488 0.00587 0.00084 -0.00088 23.18583 0.49123 0.47889 0.49404 0.00554 -0.00060 -0.00110 23.41314 0.47872 0.46270 0.48501 0.00532 -0.00039 -0.00094 23.64046 0.46679 0.44889 0.47493 0.00341 0.00036 -0.00223 23.86777 0.45354 0.43765 0.46126 0.00091 0.00270 -0.00295 24.09508 0.44013 0.42600 0.44808 0.00142 0.00385 -0.00326 24.32239 0.43023 0.41747 0.43711 0.00122 0.00673 -0.00531 24.54970 0.41952 0.40571 0.42803 0.00188 0.00657 -0.00465 24.77702 0.40770 0.39472 0.41885 0.00253 0.00619 -0.00458 25.00433 0.39782 0.38311 0.41039 0.00247 0.00533 -0.00534 25.23164 0.38568 0.37382 0.40152 0.00240 0.00619 -0.00402 25.45895 0.37611 0.36393 0.39103 0.00387 0.00678 -0.00428 25.68626 0.36448 0.35239 0.38020 0.00370 0.00648 -0.00402 25.91358 0.35392 0.34370 0.37150 0.00292 0.00520 -0.00507 26.14089 0.34540 0.33453 0.36217 0.00385 0.00592 -0.00438 26.36820 0.33735 0.32472 0.35401 0.00430 0.00629 -0.00226 26.59551 0.32872 0.31500 0.34504 0.00510 0.00636 -0.00229 26.82283 0.32096 0.30532 0.33795 0.00648 0.00504 -0.00218 27.05014 0.31259 0.29654 0.32990 0.00795 0.00593 -0.00157 27.27745 0.30426 0.28902 0.32225 0.00840 0.00657 -0.00115 27.50476 0.29737 0.28279 0.31571 0.00777 0.00653 -0.00010 27.73207 0.28921 0.27605 0.30861 0.00806 0.00678 -0.00009 27.95939 0.28221 0.26856 0.30100 0.00830 0.00684 -0.00035 28.18670 0.27575 0.26313 0.29343 0.00889 0.00734 -0.00023 28.41401 0.26976 0.25692 0.28526 0.00900 0.00687 -0.00133 28.64132 0.26455 0.25079 0.27838 0.00983 0.00610 -0.00193 28.86863 0.25796 0.24523 0.27193 0.01012 0.00562 -0.00213 29.09595 0.25221 0.24006 0.26618 0.00975 0.00640 -0.00182 29.32326 0.24506 0.23444 0.25972 0.00914 0.00577 -0.00136 29.55057 0.23872 0.22915 0.25368 0.00924 0.00483 -0.00126 29.77788 0.23231 0.22422 0.24792 0.00918 0.00415 -0.00088 30.00519 0.22643 0.21935 0.24261 0.00842 0.00452 -0.00120 30.23251 0.22097 0.21476 0.23680 0.00780 0.00521 -0.00067 30.45982 0.21660 0.20880 0.23105 0.00737 0.00545 -0.00080 30.68713 0.20981 0.20367 0.22559 0.00717 0.00543 -0.00080 30.91444 0.20516 0.19846 0.21871 0.00702 0.00530 -0.00045 31.14175 0.19957 0.19276 0.21325 0.00706 0.00502 -0.00063 31.36907 0.19440 0.18692 0.20778 0.00719 0.00496 -0.00118 31.59638 0.18834 0.18044 0.20082 0.00581 0.00477 -0.00179 31.82369 0.18174 0.17391 0.19421 0.00513 0.00452 -0.00172 32.05100 0.17605 0.16817 0.18755 0.00541 0.00400 -0.00222 32.27832 0.17026 0.16271 0.18218 0.00521 0.00426 -0.00211 32.50563 0.16370 0.15736 0.17549 0.00484 0.00431 -0.00231 32.73294 0.15847 0.15155 0.16972 0.00432 0.00346 -0.00187 32.96025 0.15192 0.14485 0.16270 0.00415 0.00311 -0.00101 33.18756 0.14551 0.13856 0.15527 0.00425 0.00319 -0.00053 33.41488 0.13965 0.13174 0.14842 0.00388 0.00264 -0.00069 33.64219 0.13326 0.12585 0.14203 0.00330 0.00218 -0.00073 33.86950 0.12733 0.12042 0.13535 0.00334 0.00159 -0.00092 34.09681 0.12125 0.11564 0.12915 0.00324 0.00163 -0.00135 34.32412 0.11535 0.10982 0.12270 0.00271 0.00163 -0.00121 34.55144 0.10939 0.10464 0.11609 0.00235 0.00130 -0.00161 34.77875 0.10396 0.09897 0.10952 0.00198 0.00123 -0.00175 35.00606 0.09814 0.09386 0.10281 0.00177 0.00137 -0.00150 35.23337 0.09277 0.08885 0.09619 0.00142 0.00121 -0.00128 35.46068 0.08713 0.08400 0.08986 0.00123 0.00123 -0.00131 35.68800 0.08174 0.07970 0.08419 0.00094 0.00136 -0.00131 35.91531 0.07630 0.07500 0.07883 0.00083 0.00091 -0.00134 36.14262 0.07197 0.07070 0.07415 0.00067 0.00098 -0.00099 36.36993 0.06733 0.06669 0.06977 0.00059 0.00094 -0.00073 36.59724 0.06333 0.06265 0.06575 0.00041 0.00080 -0.00046 36.82456 0.06008 0.05920 0.06165 0.00021 0.00080 -0.00028 37.05187 0.05704 0.05596 0.05820 -0.00008 0.00066 -0.00041 37.27918 0.05442 0.05332 0.05586 -0.00026 0.00082 -0.00036 37.50649 0.05191 0.05089 0.05303 -0.00033 0.00083 -0.00025 37.73380 0.04952 0.04854 0.05033 -0.00052 0.00077 -0.00016 37.96112 0.04741 0.04655 0.04798 -0.00070 0.00068 -0.00036 38.18843 0.04529 0.04457 0.04590 -0.00079 0.00078 -0.00041 38.41574 0.04339 0.04235 0.04362 -0.00096 0.00088 -0.00022 38.64305 0.04143 0.04089 0.04141 -0.00097 0.00079 -0.00029 38.87037 0.03963 0.03910 0.03946 -0.00103 0.00047 -0.00013 39.09768 0.03802 0.03769 0.03761 -0.00071 0.00038 -0.00008 39.32499 0.03643 0.03603 0.03574 -0.00066 0.00046 0.00003 39.55230 0.03472 0.03427 0.03383 -0.00063 0.00025 0.00003 39.77961 0.03294 0.03282 0.03176 -0.00047 0.00022 -0.00003 40.00693 0.03148 0.03141 0.03020 -0.00033 -0.00000 -0.00009 40.23424 0.02999 0.02963 0.02879 -0.00034 -0.00000 0.00003 40.46155 0.02833 0.02805 0.02723 -0.00034 0.00014 0.00009 40.68886 0.02678 0.02655 0.02566 -0.00040 0.00013 0.00016 40.91617 0.02536 0.02531 0.02425 -0.00040 0.00002 0.00019 41.14349 0.02419 0.02392 0.02298 -0.00061 -0.00018 0.00014 41.37080 0.02289 0.02267 0.02184 -0.00057 -0.00005 0.00023 41.59811 0.02172 0.02163 0.02072 -0.00049 0.00002 0.00020 41.82542 0.02070 0.02063 0.01961 -0.00057 0.00002 0.00025 42.05273 0.01942 0.01948 0.01854 -0.00053 0.00005 0.00019 42.28005 0.01824 0.01863 0.01743 -0.00050 -0.00002 0.00016 42.50736 0.01722 0.01780 0.01657 -0.00044 -0.00004 0.00013 42.73467 0.01646 0.01700 0.01576 -0.00038 -0.00009 0.00016 42.96198 0.01564 0.01610 0.01502 -0.00035 -0.00015 0.00016 43.18929 0.01472 0.01523 0.01412 -0.00029 -0.00018 0.00018 43.41661 0.01391 0.01427 0.01320 -0.00021 -0.00016 0.00017 43.64392 0.01294 0.01316 0.01227 -0.00014 -0.00012 0.00012 43.87123 0.01208 0.01202 0.01130 -0.00009 -0.00004 0.00016 44.09854 0.01103 0.01100 0.01032 -0.00018 -0.00000 0.00025 44.32586 0.00999 0.01010 0.00951 -0.00018 -0.00003 0.00020 44.55317 0.00897 0.00930 0.00872 -0.00013 -0.00005 0.00017 44.78048 0.00833 0.00861 0.00806 -0.00009 0.00003 0.00019 45.00779 0.00772 0.00798 0.00759 -0.00007 0.00007 0.00015 45.23510 0.00720 0.00740 0.00708 -0.00013 -0.00004 0.00012 45.46242 0.00670 0.00688 0.00667 -0.00008 -0.00001 0.00011 45.68973 0.00629 0.00639 0.00624 -0.00002 -0.00001 0.00000 45.91704 0.00580 0.00600 0.00589 -0.00003 0.00004 0.00001 46.14435 0.00548 0.00559 0.00555 -0.00003 0.00012 -0.00001 46.37166 0.00507 0.00527 0.00515 -0.00002 0.00010 -0.00005 46.59898 0.00473 0.00488 0.00479 -0.00002 0.00013 -0.00004 46.82629 0.00440 0.00455 0.00447 -0.00002 0.00014 -0.00002 47.05360 0.00414 0.00427 0.00416 -0.00005 0.00017 -0.00000 47.28091 0.00384 0.00398 0.00386 -0.00003 0.00013 -0.00000 47.50822 0.00364 0.00372 0.00367 -0.00005 0.00013 -0.00004 47.73554 0.00353 0.00349 0.00346 -0.00006 0.00012 0.00001 47.96285 0.00337 0.00337 0.00326 -0.00006 0.00007 0.00002 48.19016 0.00331 0.00325 0.00314 -0.00004 0.00005 0.00002 48.41747 0.00317 0.00314 0.00305 -0.00002 0.00003 0.00004 48.64478 0.00309 0.00303 0.00295 -0.00005 0.00002 0.00007 48.87210 0.00296 0.00293 0.00288 -0.00005 0.00003 0.00004 49.09941 0.00290 0.00281 0.00280 -0.00002 -0.00001 0.00004 49.32672 0.00282 0.00278 0.00275 0.00001 -0.00003 0.00005 49.55403 0.00269 0.00272 0.00270 -0.00002 -0.00003 0.00007 49.78135 0.00258 0.00263 0.00258 -0.00003 -0.00003 0.00008 50.00866 0.00249 0.00254 0.00252 -0.00006 -0.00002 0.00007 50.23597 0.00242 0.00243 0.00247 -0.00001 -0.00003 0.00008 50.46328 0.00225 0.00223 0.00230 -0.00003 -0.00001 0.00011 50.69059 0.00209 0.00206 0.00217 -0.00002 -0.00003 0.00012 50.91791 0.00198 0.00198 0.00205 -0.00003 -0.00004 0.00008 51.14522 0.00193 0.00186 0.00194 -0.00000 -0.00005 0.00007 51.37253 0.00185 0.00175 0.00184 0.00000 -0.00004 0.00004 51.59984 0.00166 0.00160 0.00167 0.00002 -0.00004 0.00004 51.82715 0.00147 0.00146 0.00147 0.00002 -0.00003 0.00003 52.05447 0.00127 0.00130 0.00129 0.00003 -0.00003 0.00003 52.28178 0.00113 0.00116 0.00114 0.00001 -0.00002 0.00006 52.50909 0.00100 0.00101 0.00099 0.00000 -0.00001 0.00004 52.73640 0.00088 0.00091 0.00084 -0.00000 -0.00001 0.00002 52.96371 0.00076 0.00079 0.00074 -0.00000 -0.00001 0.00001 53.19103 0.00070 0.00074 0.00070 -0.00001 -0.00003 0.00002 53.41834 0.00063 0.00067 0.00064 0.00000 -0.00001 0.00002 53.64565 0.00058 0.00063 0.00060 -0.00000 -0.00002 0.00002 53.87296 0.00053 0.00057 0.00059 -0.00000 -0.00002 0.00002 54.10027 0.00050 0.00054 0.00055 -0.00001 -0.00001 0.00003 54.32759 0.00048 0.00052 0.00052 -0.00001 -0.00001 0.00003 54.55490 0.00047 0.00048 0.00049 -0.00001 -0.00001 0.00004 54.78221 0.00043 0.00045 0.00047 -0.00001 -0.00000 0.00004 55.00952 0.00038 0.00039 0.00041 -0.00002 0.00001 0.00004 55.23684 0.00033 0.00034 0.00034 -0.00003 0.00001 0.00003 55.46415 0.00027 0.00027 0.00028 -0.00002 0.00001 0.00003 55.69146 0.00024 0.00023 0.00024 -0.00002 0.00002 0.00002 55.91877 0.00021 0.00021 0.00022 -0.00001 0.00002 0.00001 56.14608 0.00018 0.00018 0.00018 -0.00001 0.00001 0.00001 56.37340 0.00014 0.00015 0.00015 -0.00001 0.00001 0.00000 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64.55663 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 64.78394 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 65.01125 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 65.23857 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 65.46588 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 65.69319 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 65.92050 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 66.14781 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 66.37513 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 66.60244 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 66.82975 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 67.05706 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 67.28438 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 67.51169 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 67.73900 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 67.96631 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 1.77606 3.33982 2.75844 -0.30132 0.08032 1.15790 0.22731 0.88091 2.71616 2.05945 -1.17750 0.53812 0.56122 0.45462 3.10749 3.30607 2.94388 -0.76602 0.52202 0.24782 0.68194 3.50868 3.63931 3.45608 -0.83024 0.33350 0.18573 0.90925 3.84026 3.83772 3.54021 -0.57483 0.09949 0.02462 1.13656 3.71162 3.93367 3.78485 -0.33826 -0.00214 0.10390 1.36387 3.74329 3.98690 4.00941 -0.25570 -0.08174 0.06873 1.59118 3.60001 4.05447 4.05293 -0.26981 -0.08115 0.06184 1.81850 3.67970 4.09746 4.17681 -0.29379 -0.03544 0.06109 2.04581 3.51913 3.71340 3.47246 -0.09754 -0.19678 -0.00412 2.27312 3.88159 3.86016 3.86914 -0.11741 -0.24161 -0.00442 2.50043 3.73300 4.04331 2.71586 -0.02278 0.01347 -0.05790 2.72774 3.79091 4.28966 3.21705 -0.26181 0.01289 -0.09927 2.95506 3.67149 3.52092 3.31358 -0.23272 -0.06329 0.08673 3.18237 3.32518 3.69369 3.46495 0.06095 -0.12289 0.22207 3.40968 3.09853 3.70595 3.40586 0.11846 -0.21744 0.53870 3.63699 3.32789 3.69494 2.92385 -0.13226 -0.21269 0.43453 3.86431 2.99427 3.31443 2.76009 -0.15046 -0.24321 0.17555 4.09162 2.86978 3.21697 2.90666 0.00053 -0.19993 0.09420 4.31893 2.90669 2.90096 3.08386 0.08841 -0.20029 0.04852 4.54624 2.76485 2.82191 2.92483 0.09147 -0.13853 0.14394 4.77355 2.46727 2.53805 2.36246 0.17142 -0.19290 0.16550 5.00087 2.07514 2.02969 1.99388 0.25815 -0.09836 0.12282 5.22818 1.66849 1.69999 1.50561 0.42030 0.09517 0.05511 5.45549 1.56128 1.51916 1.56346 0.35165 0.10082 -0.04437 5.68280 1.59692 1.61667 1.74375 0.23059 0.01905 -0.03111 5.91011 1.74011 1.68848 1.88182 0.15781 0.02297 -0.02925 6.13743 1.78609 1.81441 1.88174 0.13583 0.00166 -0.08801 6.36474 1.92779 1.89646 1.98379 0.09560 0.03550 -0.09002 6.59205 2.03725 1.92215 2.06649 0.10258 0.02057 -0.07064 6.81936 2.07314 1.95549 2.14337 0.11113 0.01754 -0.03712 7.04667 2.15852 2.02527 2.23118 0.07442 0.05320 -0.00432 7.27399 2.22911 2.11321 2.30334 0.06228 0.07805 0.01351 7.50130 2.27245 2.22206 2.36993 0.04807 0.07247 0.01973 7.72861 2.31470 2.21792 2.43615 0.05274 0.07007 0.03380 7.95592 2.37335 2.28423 2.49235 0.06098 0.06174 0.02914 8.18323 2.42688 2.38453 2.55218 0.05493 0.04163 0.03108 8.41055 2.46501 2.47608 2.61093 0.05173 0.02096 0.04278 8.63786 2.54251 2.52582 2.65825 0.05803 0.00655 0.04325 8.86517 2.59747 2.58339 2.66538 0.06286 0.02028 0.02095 9.09248 2.63265 2.63142 2.66634 0.05681 0.03395 0.02121 9.31980 2.66234 2.67874 2.65864 0.04727 0.05349 0.02282 9.54711 2.68126 2.71496 2.67564 0.03950 0.06728 0.03218 9.77442 2.69568 2.75531 2.65766 0.04886 0.05724 0.04243 10.00173 2.70118 2.74099 2.64920 0.03871 0.03014 0.06093 10.22904 2.69445 2.70238 2.63703 0.02230 0.02591 0.04454 10.45636 2.66170 2.65718 2.57596 0.00879 0.02342 0.03485 10.68367 2.59407 2.59857 2.49757 0.01264 0.03096 0.01951 10.91098 2.52746 2.56375 2.38984 -0.00228 0.05002 0.02226 11.13829 2.44431 2.46965 2.27110 -0.02060 0.03417 0.03054 11.36560 2.31205 2.31457 2.15912 -0.00353 0.03083 0.02794 11.59292 2.17224 2.14002 2.06659 -0.01731 0.03466 0.02541 11.82023 2.01761 1.97106 1.98814 -0.02375 0.03467 0.02486 12.04754 1.86216 1.80903 1.87905 -0.01513 0.02767 0.03047 12.27485 1.73853 1.66727 1.75179 -0.00588 0.04341 0.00409 12.50216 1.56175 1.55405 1.64064 -0.00210 0.03775 -0.02040 12.72948 1.40996 1.44099 1.49558 0.00508 0.04301 -0.02626 12.95679 1.31445 1.31955 1.38466 0.00375 0.04095 -0.04678 13.18410 1.22615 1.18731 1.25543 0.00412 0.02969 -0.05121 13.41141 1.12282 1.04607 1.12698 -0.02547 0.02917 -0.02969 13.63872 0.99586 0.91267 0.98341 -0.03616 0.01717 -0.01802 13.86604 0.84002 0.77311 0.79179 -0.04716 0.02776 -0.01620 14.09335 0.70378 0.67426 0.58700 -0.04414 0.00043 -0.02901 14.32066 0.58135 0.54325 0.44750 -0.03374 -0.00448 -0.00645 14.54797 0.48090 0.42665 0.34128 -0.02464 -0.01325 -0.00251 14.77529 0.38016 0.33760 0.27594 -0.02686 -0.02993 -0.02644 15.00260 0.30729 0.29737 0.22337 -0.03783 -0.03425 -0.03213 15.22991 0.24282 0.24349 0.19761 -0.03090 -0.03988 -0.02750 15.45722 0.19409 0.19500 0.16034 -0.01959 -0.03009 -0.03638 15.68453 0.15113 0.16037 0.13346 -0.00661 -0.02199 -0.03353 15.91185 0.12503 0.13327 0.11221 0.00395 -0.01560 -0.03134 16.13916 0.09627 0.09992 0.08825 0.01331 -0.01259 -0.02501 16.36647 0.08401 0.07426 0.08268 0.00689 -0.00926 -0.02227 16.59378 0.06196 0.04700 0.08231 0.00321 -0.00569 -0.02359 16.82109 0.04983 0.04200 0.08875 -0.00404 0.00135 -0.01944 17.04841 0.04260 0.03984 0.09336 0.00323 -0.00993 -0.01312 17.27572 0.03778 0.02140 0.08703 0.00896 -0.01159 -0.01107 17.50303 0.03420 0.00579 0.08493 0.01669 -0.00799 -0.00767 17.73034 0.04643 -0.00864 0.09369 0.02107 -0.00485 -0.01203 17.95765 0.04953 -0.00700 0.10227 0.02395 -0.00239 -0.01729 18.18497 0.05431 -0.00261 0.10559 0.02274 -0.00133 -0.01602 18.41228 0.06448 0.00932 0.11370 0.02300 0.00234 -0.01792 18.63959 0.06990 0.02749 0.12522 0.02538 0.00661 -0.01985 18.86690 0.07678 0.04133 0.14124 0.02428 0.00760 -0.01879 19.09421 0.08937 0.05530 0.15204 0.02473 0.00865 -0.01407 19.32153 0.10217 0.06182 0.16173 0.02493 0.00976 -0.01389 19.54884 0.11733 0.07409 0.17623 0.02583 0.01133 -0.01207 19.77615 0.13286 0.08805 0.19162 0.02755 0.01391 -0.00815 20.00346 0.14862 0.10473 0.20675 0.02289 0.01361 -0.00673 20.23077 0.16055 0.12052 0.22087 0.02491 0.01673 -0.00558 20.45809 0.17587 0.13594 0.23737 0.02494 0.01488 -0.00353 20.68540 0.19200 0.15505 0.24836 0.02544 0.01226 -0.00447 20.91271 0.20855 0.16604 0.26201 0.02721 0.01352 -0.00367 21.14002 0.22441 0.18322 0.27705 0.02796 0.01593 -0.00391 21.36734 0.23834 0.19513 0.29083 0.02613 0.01571 -0.00452 21.59465 0.25054 0.20977 0.30074 0.02531 0.01744 -0.00580 21.82196 0.26206 0.22898 0.31300 0.02290 0.01718 -0.00521 22.04927 0.27416 0.24681 0.32528 0.02141 0.01823 -0.00511 22.27658 0.28791 0.26295 0.33935 0.02134 0.01887 -0.00598 22.50390 0.29838 0.27309 0.35460 0.01875 0.01748 -0.00571 22.73121 0.31014 0.28291 0.36577 0.01690 0.01640 -0.00605 22.95852 0.32304 0.29582 0.37657 0.01547 0.01565 -0.00500 23.18583 0.33397 0.30689 0.38574 0.01388 0.01433 -0.00603 23.41314 0.34365 0.31855 0.39230 0.01201 0.01496 -0.00633 23.64046 0.35257 0.33065 0.39760 0.01045 0.01708 -0.00704 23.86777 0.36052 0.34291 0.40332 0.01145 0.01628 -0.00675 24.09508 0.37003 0.35391 0.41009 0.01205 0.01580 -0.00681 24.32239 0.38043 0.36289 0.41946 0.01329 0.01463 -0.00567 24.54970 0.38628 0.37039 0.42767 0.01305 0.01210 -0.00466 24.77702 0.39420 0.37829 0.43371 0.01340 0.01087 -0.00428 25.00433 0.40150 0.38704 0.43941 0.01233 0.01024 -0.00336 25.23164 0.40789 0.39610 0.44436 0.01332 0.01064 -0.00183 25.45895 0.41616 0.40228 0.44834 0.01303 0.00942 -0.00294 25.68626 0.42254 0.41032 0.45458 0.01209 0.00772 -0.00244 25.91358 0.43136 0.41864 0.46072 0.01215 0.00812 -0.00161 26.14089 0.43959 0.42523 0.46680 0.01321 0.00811 0.00013 26.36820 0.44662 0.43266 0.47218 0.01268 0.00768 0.00023 26.59551 0.45273 0.43902 0.47793 0.01327 0.00639 -0.00087 26.82283 0.45936 0.44773 0.48372 0.01326 0.00669 -0.00001 27.05014 0.46522 0.45577 0.48805 0.01202 0.00733 -0.00057 27.27745 0.47223 0.46390 0.49319 0.01065 0.00647 0.00016 27.50476 0.47805 0.47146 0.49892 0.00960 0.00563 -0.00030 27.73207 0.48447 0.47809 0.50195 0.00987 0.00550 -0.00139 27.95939 0.49030 0.48435 0.50582 0.00893 0.00517 -0.00185 28.18670 0.49692 0.49198 0.51020 0.00885 0.00448 -0.00235 28.41401 0.50303 0.49756 0.51447 0.00820 0.00294 -0.00276 28.64132 0.50714 0.50341 0.51960 0.00741 0.00272 -0.00256 28.86863 0.51160 0.50927 0.52480 0.00597 0.00312 -0.00144 29.09595 0.51576 0.51494 0.52881 0.00477 0.00271 -0.00080 29.32326 0.51998 0.51932 0.53276 0.00421 0.00154 -0.00103 29.55057 0.52470 0.52483 0.53673 0.00403 0.00154 -0.00102 29.77788 0.52921 0.52924 0.54082 0.00248 0.00194 -0.00135 30.00519 0.53427 0.53386 0.54424 0.00216 0.00301 -0.00097 30.23251 0.53917 0.53680 0.54663 0.00161 0.00220 -0.00110 30.45982 0.54237 0.54065 0.55013 0.00160 0.00212 -0.00118 30.68713 0.54627 0.54449 0.55261 0.00156 0.00129 -0.00130 30.91444 0.55036 0.54779 0.55544 0.00111 0.00130 -0.00147 31.14175 0.55341 0.55077 0.55863 0.00094 0.00070 -0.00197 31.36907 0.55626 0.55363 0.56060 -0.00013 0.00045 -0.00233 31.59638 0.55935 0.55721 0.56263 -0.00088 -0.00001 -0.00166 31.82369 0.56248 0.56069 0.56582 -0.00020 -0.00022 -0.00194 32.05100 0.56598 0.56549 0.56881 -0.00020 -0.00013 -0.00152 32.27832 0.56932 0.56915 0.57230 -0.00041 -0.00018 -0.00084 32.50563 0.57280 0.57223 0.57443 -0.00092 -0.00095 -0.00069 32.73294 0.57613 0.57535 0.57711 -0.00089 -0.00127 0.00007 32.96025 0.57941 0.57869 0.57928 -0.00098 -0.00097 0.00046 33.18756 0.58300 0.58287 0.58269 -0.00090 -0.00125 -0.00045 33.41488 0.58700 0.58689 0.58618 -0.00144 -0.00144 -0.00074 33.64219 0.59069 0.59230 0.59012 -0.00128 -0.00159 -0.00088 33.86950 0.59510 0.59727 0.59373 -0.00114 -0.00118 -0.00103 34.09681 0.59897 0.60143 0.59776 -0.00171 -0.00090 -0.00107 34.32412 0.60339 0.60568 0.60114 -0.00182 -0.00097 -0.00075 34.55144 0.60773 0.61049 0.60541 -0.00192 -0.00073 -0.00098 34.77875 0.61247 0.61490 0.60950 -0.00174 -0.00048 -0.00046 35.00606 0.61717 0.62025 0.61402 -0.00182 -0.00057 -0.00007 35.23337 0.62175 0.62529 0.61907 -0.00173 -0.00058 -0.00015 35.46068 0.62691 0.63056 0.62465 -0.00150 -0.00033 -0.00002 35.68800 0.63206 0.63572 0.63054 -0.00166 -0.00053 0.00003 35.91531 0.63784 0.64065 0.63654 -0.00133 -0.00064 0.00037 36.14262 0.64365 0.64629 0.64263 -0.00131 -0.00044 0.00059 36.36993 0.64943 0.65150 0.64873 -0.00136 -0.00046 0.00060 36.59724 0.65580 0.65723 0.65447 -0.00116 -0.00037 0.00054 36.82456 0.66195 0.66304 0.66054 -0.00131 -0.00044 0.00019 37.05187 0.66776 0.66861 0.66683 -0.00122 -0.00020 0.00018 37.27918 0.67341 0.67448 0.67260 -0.00100 -0.00021 0.00010 37.50649 0.67863 0.67962 0.67775 -0.00084 -0.00022 0.00031 37.73380 0.68379 0.68485 0.68307 -0.00087 -0.00030 0.00001 37.96112 0.68892 0.68981 0.68821 -0.00063 -0.00025 -0.00003 38.18843 0.69381 0.69452 0.69310 -0.00051 -0.00017 0.00010 38.41574 0.69828 0.69931 0.69773 -0.00023 -0.00035 0.00013 38.64305 0.70301 0.70387 0.70246 0.00009 -0.00060 0.00015 38.87037 0.70732 0.70819 0.70712 0.00032 -0.00056 0.00015 39.09768 0.71173 0.71249 0.71137 0.00054 -0.00037 0.00016 39.32499 0.71579 0.71627 0.71572 0.00049 -0.00044 0.00012 39.55230 0.71970 0.72033 0.71971 0.00061 -0.00046 -0.00002 39.77961 0.72377 0.72434 0.72409 0.00074 -0.00046 -0.00008 40.00693 0.72770 0.72792 0.72830 0.00064 -0.00036 0.00007 40.23424 0.73139 0.73159 0.73243 0.00056 -0.00012 0.00003 40.46155 0.73517 0.73536 0.73623 0.00058 -0.00012 0.00003 40.68886 0.73887 0.73927 0.74017 0.00053 -0.00019 0.00004 40.91617 0.74280 0.74295 0.74407 0.00053 -0.00025 -0.00007 41.14349 0.74642 0.74654 0.74793 0.00054 -0.00006 -0.00010 41.37080 0.74995 0.75024 0.75173 0.00074 0.00008 -0.00002 41.59811 0.75345 0.75376 0.75520 0.00075 0.00008 -0.00021 41.82542 0.75686 0.75712 0.75876 0.00077 0.00006 -0.00019 42.05273 0.76009 0.76052 0.76218 0.00087 0.00004 -0.00030 42.28005 0.76355 0.76382 0.76563 0.00097 0.00002 -0.00025 42.50736 0.76695 0.76702 0.76910 0.00099 0.00005 -0.00027 42.73467 0.77020 0.77001 0.77226 0.00104 0.00002 -0.00025 42.96198 0.77319 0.77292 0.77537 0.00105 0.00010 -0.00026 43.18929 0.77622 0.77574 0.77827 0.00111 0.00021 -0.00027 43.41661 0.77913 0.77857 0.78120 0.00105 0.00026 -0.00032 43.64392 0.78198 0.78125 0.78409 0.00106 0.00034 -0.00031 43.87123 0.78474 0.78416 0.78703 0.00097 0.00036 -0.00026 44.09854 0.78758 0.78716 0.79005 0.00090 0.00032 -0.00031 44.32586 0.79043 0.79017 0.79303 0.00100 0.00031 -0.00036 44.55317 0.79353 0.79316 0.79605 0.00100 0.00035 -0.00039 44.78048 0.79663 0.79609 0.79907 0.00099 0.00040 -0.00043 45.00779 0.79957 0.79893 0.80200 0.00094 0.00028 -0.00044 45.23510 0.80235 0.80175 0.80472 0.00096 0.00031 -0.00047 45.46242 0.80516 0.80451 0.80751 0.00098 0.00036 -0.00049 45.68973 0.80781 0.80722 0.81014 0.00096 0.00039 -0.00049 45.91704 0.81047 0.80983 0.81273 0.00093 0.00041 -0.00042 46.14435 0.81307 0.81238 0.81519 0.00089 0.00041 -0.00044 46.37166 0.81553 0.81488 0.81764 0.00089 0.00035 -0.00040 46.59898 0.81803 0.81732 0.82007 0.00087 0.00036 -0.00035 46.82629 0.82047 0.81974 0.82246 0.00084 0.00035 -0.00032 47.05360 0.82284 0.82209 0.82479 0.00085 0.00028 -0.00034 47.28091 0.82519 0.82442 0.82713 0.00083 0.00027 -0.00035 47.50822 0.82753 0.82668 0.82943 0.00083 0.00025 -0.00031 47.73554 0.82976 0.82898 0.83159 0.00082 0.00021 -0.00028 47.96285 0.83196 0.83117 0.83380 0.00085 0.00020 -0.00029 48.19016 0.83402 0.83329 0.83595 0.00085 0.00021 -0.00027 48.41747 0.83607 0.83535 0.83799 0.00081 0.00022 -0.00028 48.64478 0.83803 0.83733 0.84000 0.00083 0.00023 -0.00030 48.87210 0.83997 0.83928 0.84193 0.00081 0.00021 -0.00031 49.09941 0.84187 0.84118 0.84381 0.00085 0.00020 -0.00029 49.32672 0.84367 0.84306 0.84565 0.00079 0.00024 -0.00029 49.55403 0.84544 0.84482 0.84740 0.00078 0.00025 -0.00026 49.78135 0.84719 0.84654 0.84911 0.00077 0.00027 -0.00029 50.00866 0.84892 0.84822 0.85082 0.00079 0.00026 -0.00030 50.23597 0.85055 0.84984 0.85243 0.00081 0.00028 -0.00030 50.46328 0.85217 0.85144 0.85399 0.00078 0.00028 -0.00029 50.69059 0.85380 0.85312 0.85559 0.00079 0.00027 -0.00035 50.91791 0.85546 0.85475 0.85718 0.00078 0.00027 -0.00036 51.14522 0.85699 0.85629 0.85871 0.00079 0.00030 -0.00035 51.37253 0.85846 0.85782 0.86021 0.00078 0.00030 -0.00037 51.59984 0.85991 0.85933 0.86163 0.00077 0.00031 -0.00035 51.82715 0.86138 0.86080 0.86309 0.00075 0.00032 -0.00033 52.05447 0.86289 0.86230 0.86460 0.00073 0.00031 -0.00032 52.28178 0.86439 0.86377 0.86606 0.00070 0.00032 -0.00033 52.50909 0.86586 0.86525 0.86752 0.00071 0.00032 -0.00035 52.73640 0.86732 0.86670 0.86899 0.00070 0.00031 -0.00034 52.96371 0.86877 0.86815 0.87046 0.00070 0.00030 -0.00033 53.19103 0.87021 0.86958 0.87189 0.00070 0.00031 -0.00031 53.41834 0.87159 0.87097 0.87326 0.00070 0.00031 -0.00031 53.64565 0.87296 0.87232 0.87463 0.00068 0.00031 -0.00031 53.87296 0.87430 0.87366 0.87593 0.00068 0.00031 -0.00030 54.10027 0.87562 0.87497 0.87721 0.00067 0.00032 -0.00029 54.32759 0.87690 0.87624 0.87847 0.00067 0.00032 -0.00030 54.55490 0.87814 0.87748 0.87970 0.00066 0.00032 -0.00030 54.78221 0.87934 0.87869 0.88088 0.00066 0.00032 -0.00031 55.00952 0.88053 0.87988 0.88206 0.00065 0.00031 -0.00031 55.23684 0.88171 0.88107 0.88323 0.00066 0.00031 -0.00032 55.46415 0.88289 0.88225 0.88440 0.00067 0.00031 -0.00032 55.69146 0.88406 0.88342 0.88557 0.00067 0.00030 -0.00032 55.91877 0.88521 0.88458 0.88670 0.00066 0.00029 -0.00031 56.14608 0.88632 0.88570 0.88781 0.00066 0.00029 -0.00031 56.37340 0.88743 0.88681 0.88890 0.00065 0.00029 -0.00030 56.60071 0.88853 0.88790 0.88999 0.00065 0.00029 -0.00030 56.82802 0.88961 0.88899 0.89106 0.00064 0.00029 -0.00029 57.05533 0.89068 0.89006 0.89212 0.00063 0.00029 -0.00029 57.28264 0.89172 0.89111 0.89316 0.00063 0.00029 -0.00028 57.50996 0.89274 0.89214 0.89417 0.00062 0.00028 -0.00028 57.73727 0.89375 0.89314 0.89516 0.00062 0.00028 -0.00028 57.96458 0.89474 0.89413 0.89614 0.00061 0.00028 -0.00027 58.19189 0.89571 0.89511 0.89710 0.00061 0.00028 -0.00027 58.41920 0.89666 0.89607 0.89805 0.00060 0.00028 -0.00027 58.64652 0.89760 0.89701 0.89898 0.00060 0.00028 -0.00027 58.87383 0.89853 0.89794 0.89990 0.00060 0.00028 -0.00026 59.10114 0.89944 0.89885 0.90080 0.00059 0.00028 -0.00026 59.32845 0.90033 0.89975 0.90169 0.00059 0.00028 -0.00026 59.55576 0.90122 0.90064 0.90256 0.00058 0.00027 -0.00026 59.78308 0.90209 0.90151 0.90342 0.00058 0.00027 -0.00026 60.01039 0.90295 0.90237 0.90427 0.00057 0.00027 -0.00025 60.23770 0.90379 0.90322 0.90511 0.00057 0.00027 -0.00025 60.46501 0.90463 0.90406 0.90593 0.00057 0.00027 -0.00025 60.69232 0.90545 0.90488 0.90674 0.00056 0.00027 -0.00025 60.91964 0.90626 0.90569 0.90755 0.00056 0.00027 -0.00025 61.14695 0.90706 0.90649 0.90834 0.00056 0.00026 -0.00024 61.37426 0.90784 0.90729 0.90911 0.00055 0.00026 -0.00024 61.60157 0.90862 0.90806 0.90988 0.00055 0.00026 -0.00024 61.82889 0.90939 0.90883 0.91064 0.00054 0.00026 -0.00024 62.05620 0.91014 0.90959 0.91139 0.00054 0.00026 -0.00024 62.28351 0.91089 0.91034 0.91212 0.00054 0.00026 -0.00024 62.51082 0.91162 0.91108 0.91285 0.00053 0.00026 -0.00023 62.73813 0.91235 0.91181 0.91357 0.00053 0.00026 -0.00023 62.96545 0.91306 0.91253 0.91428 0.00053 0.00025 -0.00023 63.19276 0.91377 0.91324 0.91498 0.00052 0.00025 -0.00023 63.42007 0.91447 0.91394 0.91567 0.00052 0.00025 -0.00023 63.64738 0.91516 0.91463 0.91635 0.00052 0.00025 -0.00023 63.87469 0.91584 0.91531 0.91702 0.00051 0.00025 -0.00022 64.10201 0.91651 0.91598 0.91768 0.00051 0.00025 -0.00022 64.32932 0.91717 0.91665 0.91834 0.00051 0.00025 -0.00022 64.55663 0.91782 0.91731 0.91898 0.00050 0.00025 -0.00022 64.78394 0.91847 0.91795 0.91962 0.00050 0.00024 -0.00022 65.01125 0.91911 0.91859 0.92025 0.00050 0.00024 -0.00022 65.23857 0.91974 0.91923 0.92087 0.00049 0.00024 -0.00021 65.46588 0.92036 0.91985 0.92149 0.00049 0.00024 -0.00021 65.69319 0.92097 0.92047 0.92210 0.00049 0.00024 -0.00021 65.92050 0.92158 0.92108 0.92270 0.00048 0.00024 -0.00021 66.14781 0.92218 0.92168 0.92329 0.00048 0.00024 -0.00021 66.37513 0.92277 0.92228 0.92387 0.00048 0.00024 -0.00021 66.60244 0.92336 0.92286 0.92445 0.00047 0.00023 -0.00021 66.82975 0.92394 0.92344 0.92502 0.00047 0.00023 -0.00020 67.05706 0.92451 0.92402 0.92559 0.00047 0.00023 -0.00020 67.28438 0.92507 0.92459 0.92615 0.00047 0.00023 -0.00020 67.51169 0.92563 0.92515 0.92670 0.00046 0.00023 -0.00020 67.73900 0.92618 0.92570 0.92724 0.00046 0.00023 -0.00020 67.96631 0.92673 0.92625 0.92778 0.00046 0.00023 -0.00020 The outermost node in the dielectric function lies at epsilon= -1.0 -------------------------------------------------------------------------------------------------------- volume of typ 1: 9.7 % volume of typ 2: 0.5 % volume of typ 3: 0.8 % volume of typ 4: 0.4 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.725 1.522 0.048 2.295 2 0.689 1.518 0.038 2.245 3 0.666 1.416 0.030 2.112 4 0.680 1.501 0.038 2.219 5 0.679 1.417 0.029 2.125 6 0.675 1.461 0.039 2.175 7 0.693 1.402 0.085 2.180 8 0.696 1.412 0.089 2.197 9 0.672 1.391 0.062 2.124 10 0.684 1.495 0.033 2.212 11 0.671 1.397 0.048 2.117 12 0.688 1.515 0.037 2.240 13 0.702 1.504 0.036 2.243 14 0.693 1.523 0.033 2.249 15 0.697 1.527 0.042 2.267 16 0.688 1.473 0.040 2.201 17 0.686 1.504 0.040 2.230 18 0.682 1.476 0.045 2.203 19 0.693 1.498 0.032 2.223 20 0.698 1.499 0.032 2.229 21 0.697 1.502 0.033 2.233 22 0.697 1.499 0.032 2.228 23 0.679 1.435 0.055 2.169 24 0.680 1.421 0.055 2.156 25 0.697 1.493 0.032 2.222 26 0.697 1.478 0.032 2.206 27 0.699 1.512 0.033 2.243 28 0.697 1.485 0.033 2.214 29 0.687 1.494 0.038 2.219 30 0.690 1.404 0.033 2.128 31 0.707 1.514 0.041 2.262 32 0.704 1.516 0.035 2.255 33 0.675 1.432 0.038 2.144 34 0.683 1.492 0.039 2.214 35 0.660 1.391 0.051 2.102 36 0.683 1.436 0.050 2.169 37 0.695 1.499 0.032 2.227 38 0.694 1.489 0.033 2.217 39 0.702 1.496 0.033 2.231 40 0.695 1.489 0.033 2.216 41 0.673 1.508 0.026 2.206 42 0.679 1.527 0.027 2.233 43 0.696 1.494 0.033 2.223 44 0.700 1.518 0.038 2.256 45 0.702 1.530 0.039 2.272 46 0.696 1.494 0.033 2.222 47 0.696 1.489 0.033 2.218 48 0.697 1.480 0.032 2.208 49 0.694 1.478 0.035 2.207 50 0.696 1.443 0.089 2.228 51 0.696 1.439 0.090 2.226 52 0.665 1.309 0.075 2.049 53 0.689 1.488 0.035 2.212 54 0.692 1.487 0.032 2.212 55 0.690 1.505 0.038 2.234 56 0.694 1.497 0.033 2.224 57 0.703 1.512 0.035 2.250 58 0.699 1.532 0.041 2.273 59 0.681 1.481 0.039 2.201 60 0.688 1.507 0.042 2.236 61 0.684 1.488 0.046 2.218 62 0.696 1.510 0.033 2.240 63 0.701 1.518 0.033 2.251 64 0.693 1.502 0.033 2.227 65 0.694 1.505 0.032 2.232 66 0.688 1.456 0.056 2.200 67 0.688 1.461 0.055 2.205 68 0.698 1.504 0.032 2.235 69 0.696 1.492 0.033 2.221 70 0.698 1.514 0.033 2.246 71 0.698 1.498 0.033 2.229 72 0.693 1.475 0.036 2.204 73 0.656 1.446 0.038 2.140 74 0.690 1.447 0.035 2.172 75 0.685 1.514 0.031 2.230 76 0.693 1.484 0.032 2.209 77 0.692 1.515 0.032 2.239 78 0.694 1.441 0.060 2.195 79 0.687 1.457 0.055 2.199 80 0.695 1.503 0.032 2.230 81 0.696 1.496 0.032 2.224 82 0.693 1.502 0.033 2.228 83 0.699 1.498 0.033 2.230 84 0.674 1.495 0.025 2.194 85 0.680 1.496 0.026 2.202 86 0.679 1.458 0.043 2.180 87 0.698 1.559 0.042 2.298 88 0.699 1.524 0.040 2.262 89 0.708 1.473 0.032 2.212 90 0.697 1.505 0.042 2.244 91 0.703 1.507 0.034 2.244 92 0.702 1.479 0.040 2.221 93 0.699 1.417 0.085 2.200 94 0.683 1.421 0.071 2.176 95 0.671 1.341 0.055 2.067 96 0.693 1.436 0.034 2.164 97 0.678 1.514 0.039 2.230 98 0.698 1.528 0.040 2.267 99 0.690 1.480 0.032 2.202 100 0.696 1.460 0.032 2.188 101 0.689 1.512 0.038 2.240 102 0.694 1.515 0.043 2.251 103 0.683 1.472 0.040 2.194 104 0.682 1.488 0.046 2.216 105 0.696 1.503 0.033 2.232 106 0.699 1.515 0.033 2.247 107 0.694 1.508 0.033 2.236 108 0.694 1.517 0.033 2.243 109 0.690 1.457 0.056 2.204 110 0.693 1.478 0.058 2.229 111 0.701 1.518 0.033 2.251 112 0.694 1.504 0.039 2.238 113 0.705 1.531 0.034 2.270 114 0.706 1.521 0.035 2.262 115 0.692 1.475 0.036 2.204 116 0.657 1.455 0.038 2.150 117 0.697 1.463 0.036 2.196 118 0.674 1.473 0.030 2.177 119 0.701 1.501 0.034 2.236 120 0.677 1.451 0.035 2.163 121 0.670 1.471 0.036 2.177 122 0.694 1.454 0.075 2.223 123 0.702 1.499 0.032 2.233 124 0.702 1.522 0.034 2.257 125 0.698 1.487 0.030 2.215 126 0.695 1.489 0.033 2.217 127 0.685 1.524 0.028 2.237 128 0.679 1.519 0.027 2.226 129 0.679 1.457 0.044 2.180 130 0.690 1.499 0.036 2.225 131 0.712 1.571 0.043 2.326 132 0.717 1.528 0.038 2.283 133 0.689 1.467 0.031 2.187 134 0.692 1.460 0.031 2.182 135 0.692 1.512 0.039 2.243 136 0.703 1.479 0.094 2.276 137 0.688 1.391 0.081 2.160 138 0.682 1.386 0.056 2.124 139 0.677 1.461 0.034 2.172 140 0.697 1.439 0.031 2.167 141 0.690 1.507 0.038 2.234 142 0.656 1.468 0.039 2.163 143 0.678 1.521 0.034 2.232 144 0.695 1.514 0.040 2.250 145 0.689 1.457 0.040 2.186 146 0.692 1.499 0.041 2.232 147 0.689 1.494 0.048 2.231 148 0.694 1.513 0.033 2.240 149 0.699 1.499 0.034 2.231 150 0.701 1.515 0.034 2.250 151 0.703 1.513 0.034 2.251 152 0.691 1.491 0.038 2.221 153 0.669 1.404 0.052 2.125 154 0.675 1.479 0.034 2.188 155 0.701 1.484 0.033 2.218 156 0.702 1.467 0.031 2.201 157 0.695 1.494 0.033 2.222 158 0.697 1.450 0.036 2.184 159 0.657 1.448 0.038 2.144 160 0.695 1.480 0.037 2.213 161 0.688 1.524 0.033 2.245 162 0.695 1.506 0.033 2.234 163 0.693 1.526 0.034 2.252 164 0.692 1.473 0.058 2.223 165 0.687 1.457 0.058 2.202 166 0.692 1.502 0.032 2.226 167 0.696 1.502 0.033 2.231 168 0.698 1.516 0.034 2.248 169 0.701 1.519 0.034 2.255 170 0.676 1.516 0.026 2.218 171 0.679 1.504 0.026 2.209 172 0.685 1.496 0.048 2.229 173 0.708 1.543 0.041 2.291 174 0.700 1.526 0.039 2.264 175 0.698 1.499 0.034 2.231 176 0.700 1.507 0.034 2.242 177 0.699 1.495 0.033 2.228 178 0.699 1.512 0.037 2.247 179 0.696 1.438 0.091 2.225 180 0.706 1.482 0.099 2.287 181 0.675 1.353 0.078 2.107 182 0.694 1.524 0.038 2.257 183 0.698 1.516 0.035 2.249 184 0.699 1.533 0.041 2.273 185 0.694 1.506 0.033 2.233 186 0.699 1.510 0.034 2.243 187 0.700 1.537 0.041 2.279 188 0.684 1.506 0.041 2.231 189 0.692 1.521 0.043 2.255 190 0.691 1.522 0.050 2.264 191 0.693 1.508 0.033 2.234 192 0.697 1.519 0.033 2.249 193 0.706 1.540 0.037 2.282 194 0.702 1.548 0.035 2.285 195 0.693 1.481 0.060 2.233 196 0.694 1.499 0.060 2.253 197 0.701 1.507 0.033 2.241 198 0.699 1.492 0.034 2.225 199 0.710 1.529 0.035 2.274 200 0.678 1.508 0.036 2.223 201 0.692 1.474 0.037 2.203 202 0.692 1.473 0.038 2.202 203 0.697 1.454 0.035 2.186 204 0.677 1.489 0.036 2.201 205 0.674 1.454 0.054 2.182 206 0.681 1.501 0.035 2.217 207 0.664 1.419 0.035 2.117 208 0.690 1.466 0.053 2.209 209 0.699 1.519 0.034 2.252 210 0.701 1.506 0.033 2.240 211 0.695 1.508 0.033 2.236 212 0.695 1.496 0.032 2.223 213 0.677 1.530 0.027 2.234 214 0.677 1.529 0.027 2.233 215 0.683 1.478 0.047 2.208 216 0.680 1.520 0.034 2.234 217 0.672 1.489 0.040 2.201 218 0.662 1.440 0.032 2.134 219 0.672 1.486 0.036 2.194 220 0.678 1.389 0.051 2.119 221 0.660 1.419 0.033 2.112 222 0.688 1.442 0.084 2.213 223 0.691 1.452 0.090 2.234 224 0.671 1.287 0.071 2.029 225 0.687 1.488 0.036 2.211 226 0.691 1.453 0.031 2.175 227 0.683 1.478 0.035 2.196 228 0.674 1.507 0.038 2.220 229 0.682 1.556 0.042 2.280 230 0.703 1.545 0.043 2.292 231 0.679 1.450 0.038 2.167 232 0.698 1.526 0.044 2.268 233 0.685 1.484 0.047 2.216 234 0.695 1.511 0.033 2.239 235 0.698 1.514 0.033 2.245 236 0.696 1.512 0.033 2.241 237 0.699 1.516 0.034 2.250 238 0.690 1.469 0.056 2.215 239 0.690 1.460 0.057 2.206 240 0.701 1.490 0.032 2.222 241 0.673 1.522 0.038 2.233 242 0.675 1.461 0.034 2.170 243 0.679 1.450 0.034 2.163 244 0.688 1.377 0.053 2.119 245 0.673 1.488 0.036 2.196 246 0.671 1.485 0.042 2.198 247 0.682 1.466 0.036 2.185 248 0.703 1.452 0.032 2.187 249 0.701 1.503 0.033 2.237 250 0.746 1.293 0.046 2.085 251 0.696 1.479 0.055 2.230 252 0.700 1.530 0.035 2.265 253 0.703 1.518 0.034 2.255 254 0.698 1.510 0.033 2.241 255 0.696 1.502 0.033 2.230 256 0.676 1.530 0.026 2.232 257 0.679 1.520 0.027 2.227 258 0.686 1.491 0.048 2.225 259 0.168 0.003 0.000 0.171 260 0.167 0.002 0.000 0.169 261 0.143 0.003 0.000 0.146 262 0.170 0.002 0.000 0.172 263 0.167 0.002 0.000 0.169 264 0.168 0.003 0.000 0.171 265 0.164 0.002 0.000 0.167 266 0.164 0.002 0.000 0.166 267 0.164 0.002 0.000 0.167 268 0.165 0.002 0.000 0.167 269 0.167 0.002 0.000 0.169 270 0.165 0.002 0.000 0.168 271 0.167 0.002 0.000 0.169 272 0.162 0.002 0.000 0.165 273 0.170 0.003 0.000 0.173 274 0.167 0.002 0.000 0.169 275 0.165 0.002 0.000 0.168 276 0.168 0.002 0.000 0.170 277 0.165 0.002 0.000 0.167 278 0.164 0.002 0.000 0.167 279 0.169 0.002 0.000 0.171 280 0.167 0.002 0.000 0.169 281 0.164 0.002 0.000 0.166 282 0.164 0.002 0.000 0.166 283 0.165 0.002 0.000 0.167 284 0.159 0.002 0.000 0.161 285 0.166 0.002 0.000 0.168 286 0.167 0.002 0.000 0.169 287 0.160 0.002 0.000 0.162 288 0.164 0.002 0.000 0.166 289 0.164 0.002 0.000 0.167 290 0.164 0.002 0.000 0.166 291 0.165 0.002 0.000 0.167 292 0.165 0.002 0.000 0.167 293 0.163 0.003 0.000 0.166 294 0.163 0.002 0.000 0.166 295 0.165 0.002 0.000 0.167 296 0.166 0.002 0.000 0.168 297 0.166 0.002 0.000 0.169 298 0.164 0.002 0.000 0.167 299 0.164 0.002 0.000 0.167 300 0.166 0.002 0.000 0.168 301 0.164 0.002 0.000 0.166 302 0.165 0.002 0.000 0.167 303 0.167 0.002 0.000 0.169 304 0.164 0.002 0.000 0.166 305 0.166 0.002 0.000 0.168 306 0.165 0.002 0.000 0.167 307 0.165 0.002 0.000 0.168 308 0.164 0.002 0.000 0.166 309 0.163 0.002 0.000 0.165 310 0.168 0.003 0.000 0.170 311 0.165 0.002 0.000 0.167 312 0.164 0.002 0.000 0.166 313 0.165 0.002 0.000 0.167 314 0.166 0.002 0.000 0.168 315 0.165 0.002 0.000 0.167 316 0.166 0.002 0.000 0.168 317 0.145 0.003 0.000 0.148 318 0.161 0.002 0.000 0.163 319 0.166 0.002 0.000 0.169 320 0.162 0.002 0.000 0.165 321 0.165 0.002 0.000 0.167 322 0.165 0.002 0.000 0.167 323 0.166 0.002 0.000 0.169 324 0.163 0.002 0.000 0.166 325 0.163 0.002 0.000 0.166 326 0.166 0.002 0.000 0.169 327 0.166 0.002 0.000 0.169 328 0.166 0.002 0.000 0.168 329 0.151 0.006 0.000 0.157 330 0.166 0.003 0.000 0.168 331 0.165 0.003 0.000 0.167 332 0.171 0.003 0.000 0.174 333 0.168 0.002 0.000 0.170 334 0.163 0.002 0.000 0.166 335 0.168 0.002 0.000 0.171 336 0.170 0.003 0.000 0.173 337 0.164 0.002 0.000 0.166 338 0.167 0.002 0.000 0.170 339 0.163 0.002 0.000 0.166 340 0.166 0.002 0.000 0.168 341 0.171 0.003 0.000 0.174 342 0.167 0.002 0.000 0.169 343 0.169 0.003 0.000 0.172 344 0.165 0.002 0.000 0.167 345 0.168 0.002 0.000 0.170 346 0.169 0.003 0.000 0.172 347 0.165 0.002 0.000 0.168 348 0.163 0.002 0.000 0.165 349 0.166 0.002 0.000 0.168 350 0.164 0.003 0.000 0.167 351 0.165 0.002 0.000 0.168 352 0.162 0.002 0.000 0.164 353 0.164 0.002 0.000 0.167 354 0.167 0.002 0.000 0.169 355 0.163 0.002 0.000 0.166 356 0.165 0.002 0.000 0.168 357 0.167 0.002 0.000 0.170 358 0.169 0.002 0.000 0.171 359 0.171 0.003 0.000 0.174 360 0.165 0.002 0.000 0.168 361 0.165 0.002 0.000 0.167 362 0.162 0.002 0.000 0.164 363 0.167 0.002 0.000 0.169 364 0.165 0.002 0.000 0.167 365 0.162 0.002 0.000 0.165 366 0.164 0.002 0.000 0.167 367 0.163 0.002 0.000 0.165 368 0.167 0.002 0.000 0.170 369 0.167 0.002 0.000 0.170 370 0.166 0.002 0.000 0.169 371 0.165 0.002 0.000 0.167 372 0.168 0.002 0.000 0.170 373 0.165 0.002 0.000 0.167 374 0.167 0.002 0.000 0.170 375 0.164 0.002 0.000 0.167 376 0.163 0.002 0.000 0.166 377 0.164 0.002 0.000 0.167 378 0.167 0.002 0.000 0.169 379 0.167 0.002 0.000 0.169 380 0.165 0.002 0.000 0.168 381 0.163 0.002 0.000 0.165 382 0.167 0.003 0.000 0.170 383 0.165 0.002 0.000 0.168 384 0.164 0.002 0.000 0.167 385 0.169 0.002 0.000 0.172 386 0.169 0.003 0.000 0.171 387 0.163 0.002 0.000 0.165 388 0.166 0.002 0.000 0.169 389 0.165 0.002 0.000 0.168 390 0.162 0.002 0.000 0.165 391 0.161 0.003 0.000 0.164 392 0.168 0.002 0.000 0.171 393 0.170 0.003 0.000 0.173 394 0.167 0.003 0.000 0.170 395 0.166 0.002 0.000 0.168 396 0.164 0.002 0.000 0.166 397 0.161 0.002 0.000 0.164 398 0.165 0.002 0.000 0.168 399 0.165 0.002 0.000 0.167 400 0.167 0.002 0.000 0.170 401 0.165 0.002 0.000 0.167 402 0.169 0.002 0.000 0.171 403 0.167 0.002 0.000 0.170 404 0.163 0.003 0.000 0.166 405 0.169 0.002 0.000 0.172 406 0.170 0.002 0.000 0.173 407 0.163 0.002 0.000 0.165 408 0.162 0.002 0.000 0.165 409 0.168 0.003 0.000 0.171 410 0.162 0.002 0.000 0.164 411 0.167 0.003 0.000 0.170 412 0.166 0.003 0.000 0.168 413 0.165 0.002 0.000 0.167 414 0.170 0.002 0.000 0.172 415 0.164 0.002 0.000 0.166 416 0.165 0.002 0.000 0.167 417 0.163 0.002 0.000 0.165 418 0.167 0.002 0.000 0.169 419 0.165 0.002 0.000 0.167 420 0.164 0.002 0.000 0.167 421 0.163 0.002 0.000 0.166 422 0.163 0.002 0.000 0.165 423 0.165 0.003 0.000 0.167 424 0.166 0.002 0.000 0.168 425 0.162 0.002 0.000 0.165 426 0.164 0.002 0.000 0.167 427 0.165 0.002 0.000 0.168 428 0.166 0.002 0.000 0.169 429 0.168 0.002 0.000 0.171 430 0.167 0.002 0.000 0.169 431 0.165 0.002 0.000 0.168 432 0.166 0.002 0.000 0.168 433 0.165 0.002 0.000 0.167 434 0.158 0.004 0.000 0.162 435 1.275 2.893 0.023 4.191 436 1.277 2.895 0.024 4.196 437 1.223 2.946 0.018 4.187 438 1.251 2.871 0.019 4.141 439 1.274 2.894 0.023 4.191 440 1.280 2.880 0.024 4.184 441 1.245 2.919 0.021 4.185 442 1.245 2.943 0.023 4.211 443 1.279 2.845 0.023 4.148 444 1.247 2.935 0.019 4.201 445 1.249 2.917 0.022 4.187 446 1.268 2.876 0.019 4.163 447 1.279 2.886 0.023 4.188 448 1.278 2.859 0.022 4.159 449 1.260 2.910 0.021 4.191 450 1.246 2.956 0.024 4.227 451 1.275 2.885 0.024 4.183 452 1.284 2.906 0.026 4.216 453 1.252 2.938 0.024 4.214 454 1.253 2.894 0.024 4.171 455 1.279 2.851 0.019 4.149 456 1.272 2.901 0.022 4.195 457 1.249 2.929 0.023 4.201 458 1.261 2.906 0.026 4.193 459 1.473 3.607 0.001 5.080 460 1.480 3.729 0.011 5.220 461 1.482 3.718 0.010 5.209 462 1.480 3.721 0.009 5.210 463 1.480 3.720 0.010 5.210 464 1.484 3.703 0.007 5.193 465 1.479 3.724 0.009 5.212 466 1.482 3.714 0.011 5.207 467 1.483 3.714 0.008 5.206 468 1.481 3.743 0.011 5.235 469 1.483 3.731 0.010 5.224 470 1.482 3.715 0.009 5.206 471 0.961 2.214 0.037 3.212 472 0.959 2.170 0.026 3.155 473 0.965 2.220 0.039 3.224 474 0.964 2.212 0.031 3.207 475 0.965 2.225 0.039 3.228 476 0.965 2.233 0.034 3.232 477 0.965 2.220 0.038 3.222 478 0.963 2.228 0.031 3.222 479 0.970 2.252 0.043 3.265 480 0.965 2.244 0.032 3.241 481 0.961 2.221 0.037 3.218 482 0.978 2.259 0.029 3.266 -------------------------------------------------- tot 266.81 524.38 11.53 802.72 total amount of memory used by VASP MPI-rank0 12769070. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 152609. kBytes fftplans : 132868. kBytes grid : 359604. kBytes one-center: 1480. kBytes wavefun : 12092509. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 16790.432 User time (sec): 16061.699 System time (sec): 728.733 Elapsed time (sec): 16786.050 Maximum memory used (kb): 25969608. Average memory used (kb): N/A Minor page faults: 4216363 Major page faults: 0 Voluntary context switches: 175026