vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.24 07:20:22 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Optical_BPDABAPP_6_geofrom996 PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 NBANDS = 2934 ICHARG = 11 LOPTICS = .TRUE. CSHIFT = 0.1 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 0.73 0.75 NEDOS = 3000 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-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 N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) POSCAR: Optical_BPDABAPP_6_geofrom996 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 0.486 0.068 0.038- 4 1.41 2 1.41 466 1.44 2 0.534 0.083 0.974- 260 1.08 3 1.40 1 1.41 3 0.606 0.121 0.986- 259 1.09 2 1.40 6 1.40 4 0.506 0.100 0.110- 261 1.08 5 1.39 1 1.41 5 0.575 0.140 0.121- 262 1.09 4 1.39 6 1.40 6 0.629 0.145 0.060- 429 1.39 3 1.40 5 1.40 7 0.731 0.229 0.108- 10 1.39 8 1.39 429 1.40 8 0.693 0.299 0.096- 264 1.09 9 1.39 7 1.39 9 0.724 0.367 0.128- 263 1.09 8 1.39 12 1.41 10 0.799 0.228 0.152- 265 1.09 7 1.39 11 1.41 11 0.826 0.296 0.188- 266 1.09 12 1.38 10 1.41 12 0.790 0.366 0.177- 11 1.38 9 1.41 13 1.55 13 0.803 0.441 0.224- 12 1.55 26 1.55 27 1.55 14 1.58 14 0.866 0.448 0.290- 17 1.41 15 1.41 13 1.58 15 0.947 0.449 0.276- 268 1.09 16 1.41 14 1.41 16 1.000 0.487 0.325- 267 1.09 19 1.40 15 1.41 17 0.846 0.476 0.365- 269 1.09 18 1.40 14 1.41 18 0.898 0.514 0.414- 270 1.10 17 1.40 19 1.40 19 0.975 0.526 0.392- 16 1.40 18 1.40 430 1.42 20 0.070 0.631 0.441- 430 1.40 21 1.40 23 1.41 21 0.116 0.656 0.378- 272 1.09 20 1.40 22 1.40 22 0.165 0.721 0.385- 271 1.08 21 1.40 25 1.42 23 0.078 0.673 0.510- 273 1.09 24 1.40 20 1.41 24 0.127 0.737 0.518- 274 1.09 23 1.40 25 1.41 25 0.172 0.764 0.455- 24 1.41 22 1.42 467 1.46 26 0.825 0.507 0.167- 277 1.09 275 1.10 276 1.10 13 1.55 27 0.720 0.456 0.255- 278 1.08 279 1.09 280 1.10 13 1.55 28 0.072 0.696 0.833- 31 1.39 29 1.39 34 1.49 29 0.093 0.771 0.812- 30 1.39 28 1.39 35 1.48 30 0.143 0.816 0.856- 281 1.08 29 1.39 33 1.41 31 0.104 0.662 0.899- 282 1.09 28 1.39 32 1.40 32 0.157 0.707 0.942- 283 1.08 31 1.40 33 1.41 33 0.177 0.784 0.923- 30 1.41 32 1.41 36 1.49 34 0.021 0.663 0.771- 432 1.23 465 1.40 28 1.49 35 0.058 0.788 0.735- 431 1.22 465 1.40 29 1.48 36 0.233 0.828 0.971- 39 1.41 37 1.42 33 1.49 37 0.278 0.887 0.936- 284 1.09 38 1.38 36 1.42 38 0.328 0.929 0.982- 37 1.38 41 1.39 43 1.48 39 0.243 0.813 0.051- 285 1.09 40 1.40 36 1.41 40 0.290 0.859 0.098- 286 1.09 41 1.39 39 1.40 41 0.331 0.919 0.062- 38 1.39 40 1.39 42 1.48 42 0.383 0.980 0.094- 434 1.23 466 1.42 41 1.48 43 0.387 0.988 0.961- 433 1.23 466 1.42 38 1.48 44 0.683 0.282 0.765- 45 1.41 47 1.41 468 1.45 45 0.655 0.298 0.840- 288 1.09 46 1.40 44 1.41 46 0.696 0.348 0.889- 287 1.09 45 1.40 49 1.41 47 0.754 0.316 0.743- 289 1.09 48 1.40 44 1.41 48 0.795 0.366 0.793- 290 1.09 49 1.40 47 1.40 49 0.766 0.384 0.866- 435 1.39 48 1.40 46 1.41 50 0.865 0.471 0.940- 53 1.40 51 1.40 435 1.40 51 0.913 0.431 0.991- 292 1.09 50 1.40 52 1.41 52 0.970 0.472 0.032- 291 1.09 51 1.41 55 1.43 53 0.879 0.550 0.929- 293 1.08 50 1.40 54 1.41 54 0.933 0.591 0.975- 294 1.09 55 1.41 53 1.41 55 0.980 0.554 0.031- 54 1.41 52 1.43 56 1.60 56 0.039 0.594 0.091- 69 1.52 70 1.56 55 1.60 57 1.60 57 0.041 0.684 0.115- 60 1.41 58 1.42 56 1.60 58 0.055 0.702 0.194- 296 1.08 59 1.40 57 1.42 59 0.079 0.774 0.222- 295 1.09 62 1.39 58 1.40 60 0.043 0.750 0.067- 297 1.09 61 1.40 57 1.41 61 0.067 0.823 0.094- 298 1.09 60 1.40 62 1.41 62 0.090 0.836 0.171- 436 1.39 59 1.39 61 1.41 63 0.160 0.938 0.253- 64 1.40 66 1.40 436 1.41 64 0.132 0.941 0.329- 300 1.09 63 1.40 65 1.40 65 0.168 0.988 0.385- 299 1.08 64 1.40 68 1.41 66 0.228 0.980 0.238- 301 1.08 67 1.39 63 1.40 67 0.263 0.029 0.292- 302 1.08 66 1.39 68 1.40 68 0.233 0.035 0.367- 67 1.40 65 1.41 469 1.45 69 0.029 0.552 0.167- 304 1.08 305 1.09 303 1.10 56 1.52 70 0.122 0.569 0.066- 307 1.09 308 1.10 306 1.10 56 1.56 71 0.340 0.900 0.433- 72 1.39 74 1.39 77 1.48 72 0.322 0.919 0.510- 71 1.39 73 1.41 78 1.52 73 0.371 0.969 0.553- 309 1.09 72 1.41 76 1.43 74 0.409 0.923 0.399- 310 1.09 71 1.39 75 1.39 75 0.460 0.968 0.444- 311 1.09 74 1.39 76 1.43 76 0.440 0.998 0.519- 75 1.43 73 1.43 79 1.53 77 0.282 0.845 0.400- 438 1.22 467 1.43 71 1.48 78 0.251 0.870 0.530- 437 1.22 467 1.46 72 1.52 79 0.495 0.059 0.552- 82 1.43 80 1.43 76 1.53 80 0.502 0.083 0.631- 312 1.09 81 1.41 79 1.43 81 0.556 0.140 0.651- 84 1.39 80 1.41 86 1.52 82 0.544 0.097 0.497- 313 1.09 83 1.39 79 1.43 83 0.600 0.152 0.518- 314 1.09 84 1.38 82 1.39 84 0.604 0.173 0.595- 83 1.38 81 1.39 85 1.48 85 0.654 0.234 0.630- 440 1.22 468 1.42 84 1.48 86 0.577 0.181 0.727- 439 1.22 468 1.44 81 1.52 87 0.682 0.567 0.762- 88 1.41 90 1.41 470 1.45 88 0.740 0.600 0.716- 316 1.08 89 1.40 87 1.41 89 0.792 0.654 0.747- 315 1.09 92 1.40 88 1.40 90 0.678 0.591 0.840- 317 1.08 91 1.39 87 1.41 91 0.729 0.646 0.871- 318 1.09 90 1.39 92 1.40 92 0.787 0.679 0.824- 91 1.40 89 1.40 441 1.40 93 0.869 0.791 0.883- 94 1.39 441 1.40 96 1.40 94 0.898 0.844 0.829- 320 1.09 93 1.39 95 1.39 95 0.938 0.910 0.853- 319 1.09 94 1.39 98 1.42 96 0.879 0.811 0.961- 321 1.09 93 1.40 97 1.42 97 0.919 0.878 0.985- 322 1.09 98 1.40 96 1.42 98 0.954 0.929 0.932- 97 1.40 95 1.42 99 1.59 99 0.995 0.010 0.947- 112 1.54 113 1.55 98 1.59 100 1.63 100 0.046 0.041 0.020- 103 1.42 101 1.42 99 1.63 101 0.123 0.017 0.039- 324 1.10 102 1.42 100 1.42 102 0.176 0.062 0.082- 323 1.09 105 1.41 101 1.42 103 0.029 0.114 0.053- 325 1.09 104 1.40 100 1.42 104 0.081 0.160 0.095- 326 1.09 105 1.40 103 1.40 105 0.157 0.136 0.110- 104 1.40 102 1.41 442 1.42 106 0.273 0.227 0.166- 107 1.40 109 1.41 442 1.42 107 0.346 0.194 0.182- 328 1.09 106 1.40 108 1.41 108 0.408 0.239 0.210- 327 1.09 111 1.41 107 1.41 109 0.269 0.308 0.175- 329 1.09 110 1.41 106 1.41 110 0.331 0.353 0.204- 330 1.09 109 1.41 111 1.42 111 0.402 0.318 0.228- 108 1.41 110 1.42 471 1.47 112 0.052 0.023 0.879- 331 1.09 332 1.09 333 1.10 99 1.54 113 0.924 0.065 0.936- 336 1.10 334 1.10 335 1.10 99 1.55 114 0.284 0.160 0.536- 117 1.38 115 1.39 120 1.48 115 0.346 0.181 0.490- 114 1.39 116 1.41 121 1.52 116 0.402 0.234 0.516- 337 1.09 115 1.41 119 1.43 117 0.271 0.196 0.607- 338 1.09 114 1.38 118 1.39 118 0.323 0.252 0.631- 339 1.09 117 1.39 119 1.42 119 0.393 0.270 0.590- 118 1.42 116 1.43 122 1.53 120 0.236 0.099 0.499- 444 1.22 469 1.42 114 1.48 121 0.336 0.135 0.415- 443 1.21 469 1.46 115 1.52 122 0.449 0.322 0.634- 125 1.42 123 1.43 119 1.53 123 0.508 0.374 0.607- 340 1.09 124 1.42 122 1.43 124 0.547 0.423 0.660- 127 1.39 123 1.42 129 1.53 125 0.437 0.319 0.716- 341 1.09 126 1.38 122 1.42 126 0.470 0.372 0.767- 342 1.09 127 1.38 125 1.38 127 0.524 0.423 0.737- 126 1.38 124 1.39 128 1.46 128 0.567 0.479 0.784- 446 1.23 470 1.42 127 1.46 129 0.616 0.478 0.659- 445 1.21 470 1.45 124 1.53 130 0.920 0.847 0.545- 133 1.41 131 1.41 472 1.45 131 0.891 0.879 0.615- 344 1.08 132 1.39 130 1.41 132 0.930 0.940 0.651- 343 1.09 131 1.39 135 1.40 133 0.990 0.878 0.517- 345 1.09 134 1.41 130 1.41 134 0.031 0.937 0.556- 346 1.09 135 1.40 133 1.41 135 0.001 0.970 0.624- 447 1.39 132 1.40 134 1.40 136 0.089 0.070 0.698- 447 1.39 139 1.40 137 1.41 137 0.074 0.147 0.721- 348 1.09 138 1.39 136 1.41 138 0.123 0.187 0.772- 347 1.09 137 1.39 141 1.41 139 0.160 0.038 0.720- 349 1.09 136 1.40 140 1.42 140 0.208 0.079 0.774- 350 1.10 141 1.42 139 1.42 141 0.189 0.152 0.805- 138 1.41 140 1.42 142 1.58 142 0.222 0.186 0.884- 155 1.54 156 1.54 143 1.57 141 1.58 143 0.283 0.252 0.893- 144 1.41 146 1.41 142 1.57 144 0.268 0.315 0.942- 352 1.09 145 1.40 143 1.41 145 0.325 0.360 0.977- 351 1.09 148 1.40 144 1.40 146 0.362 0.238 0.878- 353 1.09 147 1.39 143 1.41 147 0.421 0.282 0.912- 354 1.09 146 1.39 148 1.40 148 0.403 0.344 0.962- 448 1.38 145 1.40 147 1.40 149 0.468 0.449 0.035- 448 1.38 150 1.40 152 1.40 150 0.410 0.506 0.037- 356 1.09 151 1.39 149 1.40 151 0.421 0.572 0.083- 355 1.09 150 1.39 154 1.40 152 0.537 0.461 0.075- 357 1.09 153 1.38 149 1.40 153 0.550 0.528 0.118- 358 1.09 152 1.38 154 1.40 154 0.491 0.584 0.123- 153 1.40 151 1.40 473 1.42 155 0.150 0.210 0.931- 360 1.09 359 1.09 361 1.10 142 1.54 156 0.263 0.120 0.928- 363 1.09 364 1.09 362 1.10 142 1.54 157 0.561 0.387 0.364- 158 1.39 160 1.40 163 1.50 158 0.533 0.458 0.339- 157 1.39 159 1.41 164 1.51 159 0.569 0.528 0.361- 365 1.09 158 1.41 162 1.43 160 0.622 0.384 0.418- 366 1.10 157 1.40 161 1.41 161 0.656 0.454 0.442- 367 1.09 160 1.41 162 1.42 162 0.637 0.528 0.409- 161 1.42 159 1.43 165 1.57 163 0.520 0.323 0.320- 450 1.22 471 1.44 157 1.50 164 0.468 0.442 0.282- 449 1.22 471 1.44 158 1.51 165 0.696 0.596 0.415- 168 1.42 166 1.43 162 1.57 166 0.717 0.638 0.483- 368 1.08 167 1.42 165 1.43 167 0.778 0.692 0.481- 170 1.40 166 1.42 172 1.49 168 0.737 0.618 0.347- 369 1.09 169 1.41 165 1.42 169 0.805 0.662 0.348- 370 1.09 170 1.38 168 1.41 170 0.827 0.697 0.417- 169 1.38 167 1.40 171 1.50 171 0.891 0.755 0.430- 452 1.22 472 1.42 170 1.50 172 0.801 0.763 0.526- 451 1.21 472 1.45 167 1.49 173 0.850 0.158 0.493- 174 1.40 176 1.41 474 1.42 174 0.862 0.129 0.568- 372 1.09 175 1.39 173 1.40 175 0.898 0.175 0.623- 371 1.09 174 1.39 178 1.40 176 0.881 0.231 0.473- 373 1.09 177 1.40 173 1.41 177 0.917 0.277 0.529- 374 1.09 176 1.40 178 1.40 178 0.925 0.249 0.605- 453 1.39 175 1.40 177 1.40 179 0.020 0.332 0.674- 453 1.39 180 1.39 182 1.40 180 0.077 0.334 0.617- 376 1.09 179 1.39 181 1.40 181 0.144 0.378 0.629- 375 1.09 180 1.40 184 1.41 182 0.034 0.372 0.744- 377 1.09 183 1.40 179 1.40 183 0.101 0.416 0.754- 378 1.09 184 1.40 182 1.40 184 0.157 0.423 0.696- 183 1.40 181 1.41 185 1.56 185 0.218 0.489 0.687- 198 1.54 199 1.55 184 1.56 186 1.57 186 0.252 0.539 0.755- 189 1.40 187 1.41 185 1.57 187 0.323 0.521 0.792- 380 1.09 186 1.41 188 1.42 188 0.371 0.577 0.829- 379 1.09 191 1.41 187 1.42 189 0.229 0.617 0.762- 381 1.08 190 1.39 186 1.40 190 0.275 0.673 0.798- 382 1.09 189 1.39 191 1.40 191 0.348 0.655 0.829- 454 1.39 190 1.40 188 1.41 192 0.453 0.735 0.893- 454 1.38 193 1.39 195 1.41 193 0.502 0.682 0.929- 384 1.09 192 1.39 194 1.40 194 0.564 0.708 0.974- 383 1.09 193 1.40 197 1.41 195 0.470 0.815 0.902- 385 1.09 196 1.39 192 1.41 196 0.531 0.841 0.948- 386 1.09 195 1.39 197 1.41 197 0.580 0.787 0.986- 194 1.41 196 1.41 475 1.44 198 0.289 0.460 0.642- 387 1.09 389 1.09 388 1.10 185 1.54 199 0.173 0.544 0.632- 390 1.09 392 1.10 391 1.10 185 1.55 200 0.507 0.787 0.180- 203 1.37 201 1.39 206 1.46 201 0.564 0.757 0.229- 202 1.39 200 1.39 207 1.48 202 0.615 0.805 0.269- 393 1.09 201 1.39 205 1.42 203 0.498 0.865 0.169- 394 1.08 200 1.37 204 1.38 204 0.545 0.915 0.213- 395 1.09 203 1.38 205 1.41 205 0.607 0.886 0.258- 204 1.41 202 1.42 208 1.47 206 0.469 0.725 0.137- 456 1.22 473 1.42 200 1.46 207 0.566 0.672 0.213- 455 1.22 473 1.42 201 1.48 208 0.661 0.947 0.284- 209 1.41 211 1.42 205 1.47 209 0.704 0.946 0.353- 396 1.09 210 1.39 208 1.41 210 0.741 0.015 0.375- 209 1.39 213 1.40 215 1.48 211 0.667 0.012 0.234- 397 1.09 212 1.39 208 1.42 212 0.701 0.081 0.258- 398 1.09 213 1.38 211 1.39 213 0.733 0.082 0.331- 212 1.38 210 1.40 214 1.47 214 0.767 0.147 0.374- 458 1.22 474 1.42 213 1.47 215 0.792 0.033 0.442- 457 1.22 474 1.43 210 1.48 216 0.090 0.257 0.344- 217 1.41 219 1.41 476 1.44 217 0.097 0.320 0.293- 400 1.08 218 1.40 216 1.41 218 0.155 0.375 0.302- 399 1.09 221 1.39 217 1.40 219 0.141 0.255 0.409- 401 1.09 220 1.40 216 1.41 220 0.200 0.310 0.417- 402 1.09 221 1.40 219 1.40 221 0.209 0.369 0.362- 459 1.38 218 1.39 220 1.40 222 0.300 0.469 0.411- 223 1.39 459 1.39 225 1.39 223 0.264 0.541 0.409- 404 1.09 222 1.39 224 1.39 224 0.296 0.602 0.452- 403 1.08 223 1.39 227 1.41 225 0.365 0.457 0.457- 405 1.09 222 1.39 226 1.41 226 0.397 0.520 0.499- 406 1.09 227 1.40 225 1.41 227 0.364 0.594 0.496- 226 1.40 224 1.41 228 1.54 228 0.392 0.663 0.545- 229 1.53 227 1.54 241 1.54 242 1.55 229 0.475 0.662 0.578- 230 1.40 232 1.40 228 1.53 230 0.491 0.657 0.657- 408 1.09 229 1.40 231 1.40 231 0.558 0.691 0.689- 407 1.09 234 1.40 230 1.40 232 0.533 0.694 0.531- 409 1.09 233 1.38 229 1.40 233 0.596 0.733 0.561- 410 1.09 232 1.38 234 1.40 234 0.608 0.733 0.641- 460 1.38 231 1.40 233 1.40 235 0.673 0.837 0.713- 460 1.38 238 1.39 236 1.40 236 0.695 0.908 0.679- 412 1.09 237 1.40 235 1.40 237 0.710 0.972 0.727- 411 1.10 240 1.39 236 1.40 238 0.664 0.832 0.793- 413 1.09 235 1.39 239 1.39 239 0.680 0.896 0.840- 414 1.08 238 1.39 240 1.40 240 0.703 0.966 0.807- 428 1.09 237 1.39 239 1.40 241 0.389 0.740 0.499- 416 1.09 417 1.10 415 1.10 228 1.54 242 0.333 0.674 0.612- 419 1.09 420 1.10 418 1.10 228 1.55 243 0.751 0.808 0.117- 246 1.39 244 1.39 249 1.48 244 0.740 0.886 0.099- 243 1.39 245 1.40 250 1.49 245 0.786 0.945 0.130- 421 1.09 244 1.40 248 1.43 246 0.813 0.786 0.164- 422 1.09 243 1.39 247 1.40 247 0.862 0.844 0.193- 423 1.09 246 1.40 248 1.42 248 0.848 0.924 0.181- 247 1.42 245 1.43 251 1.51 249 0.690 0.761 0.081- 462 1.22 475 1.42 243 1.48 250 0.670 0.889 0.048- 461 1.22 475 1.44 244 1.49 251 0.895 0.980 0.230- 254 1.41 252 1.43 248 1.51 252 0.916 0.058 0.210- 424 1.09 253 1.41 251 1.43 253 0.961 0.102 0.262- 256 1.40 252 1.41 258 1.50 254 0.918 0.953 0.303- 425 1.09 255 1.39 251 1.41 255 0.961 0.996 0.356- 426 1.09 256 1.38 254 1.39 256 0.983 0.070 0.334- 255 1.38 253 1.40 257 1.48 257 0.028 0.127 0.379- 464 1.22 476 1.43 256 1.48 258 0.993 0.183 0.261- 463 1.22 476 1.44 253 1.50 259 0.646 0.127 0.938- 3 1.09 260 0.520 0.063 0.917- 2 1.08 261 0.469 0.091 0.160- 4 1.08 262 0.589 0.163 0.178- 5 1.09 263 0.694 0.421 0.117- 9 1.09 264 0.639 0.300 0.064- 8 1.09 265 0.831 0.174 0.160- 10 1.09 266 0.876 0.293 0.226- 11 1.09 267 0.061 0.487 0.310- 16 1.09 268 0.967 0.421 0.223- 15 1.09 269 0.788 0.466 0.386- 17 1.09 270 0.878 0.537 0.469- 18 1.10 271 0.201 0.736 0.336- 22 1.08 272 0.117 0.624 0.324- 21 1.09 273 0.045 0.653 0.560- 23 1.09 274 0.130 0.768 0.573- 24 1.09 275 0.819 0.564 0.195- 26 1.10 276 0.789 0.506 0.115- 26 1.10 277 0.885 0.500 0.147- 26 1.09 278 0.717 0.486 0.310- 27 1.08 279 0.689 0.401 0.261- 27 1.09 280 0.688 0.491 0.212- 27 1.10 281 0.155 0.874 0.837- 30 1.08 282 0.090 0.603 0.913- 31 1.09 283 0.185 0.681 0.992- 32 1.08 284 0.275 0.898 0.874- 37 1.09 285 0.211 0.766 0.078- 39 1.09 286 0.295 0.848 0.160- 40 1.09 287 0.673 0.362 0.946- 46 1.09 288 0.601 0.273 0.860- 45 1.09 289 0.778 0.306 0.686- 47 1.09 290 0.848 0.393 0.772- 48 1.09 291 0.006 0.436 0.071- 52 1.09 292 0.903 0.370 0.004- 51 1.09 293 0.845 0.581 0.886- 53 1.08 294 0.936 0.654 0.965- 54 1.09 295 0.090 0.781 0.284- 59 1.09 296 0.048 0.658 0.239- 58 1.08 297 0.028 0.746 0.006- 60 1.09 298 0.069 0.872 0.054- 61 1.09 299 0.144 0.990 0.442- 65 1.08 300 0.082 0.907 0.346- 64 1.09 301 0.253 0.975 0.181- 66 1.08 302 0.315 0.060 0.275- 67 1.08 303 0.081 0.557 0.202- 69 1.10 304 0.019 0.490 0.157- 69 1.08 305 0.979 0.574 0.200- 69 1.09 306 0.165 0.595 0.106- 70 1.10 307 0.138 0.584 0.007- 70 1.09 308 0.127 0.506 0.070- 70 1.10 309 0.354 0.985 0.611- 73 1.09 310 0.423 0.904 0.341- 74 1.09 311 0.517 0.980 0.418- 75 1.09 312 0.465 0.058 0.676- 80 1.09 313 0.538 0.085 0.435- 82 1.09 314 0.638 0.179 0.476- 83 1.09 315 0.839 0.676 0.711- 89 1.09 316 0.747 0.582 0.656- 88 1.08 317 0.637 0.564 0.879- 90 1.08 318 0.728 0.658 0.932- 91 1.09 319 0.958 0.947 0.806- 95 1.09 320 0.891 0.833 0.767- 94 1.09 321 0.857 0.772 0.006- 96 1.09 322 0.924 0.890 0.047- 97 1.09 323 0.234 0.039 0.090- 102 1.09 324 0.146 0.961 0.017- 101 1.10 325 0.972 0.140 0.043- 103 1.09 326 0.061 0.217 0.114- 104 1.09 327 0.463 0.210 0.222- 108 1.09 328 0.354 0.132 0.176- 107 1.09 329 0.214 0.337 0.164- 109 1.09 330 0.323 0.415 0.208- 110 1.09 331 0.082 0.078 0.885- 112 1.09 332 0.023 0.025 0.823- 112 1.09 333 0.096 0.977 0.878- 112 1.10 334 0.939 0.127 0.932- 113 1.10 335 0.882 0.057 0.984- 113 1.10 336 0.894 0.049 0.883- 113 1.10 337 0.454 0.244 0.481- 116 1.09 338 0.221 0.179 0.643- 117 1.09 339 0.308 0.284 0.683- 118 1.09 340 0.522 0.377 0.545- 123 1.09 341 0.401 0.274 0.741- 125 1.09 342 0.457 0.373 0.828- 126 1.09 343 0.904 0.965 0.703- 132 1.09 344 0.837 0.861 0.640- 131 1.08 345 0.012 0.855 0.462- 133 1.09 346 0.086 0.957 0.533- 134 1.09 347 0.105 0.245 0.788- 138 1.09 348 0.022 0.176 0.702- 137 1.09 349 0.177 0.981 0.699- 139 1.09 350 0.260 0.048 0.793- 140 1.10 351 0.308 0.403 0.021- 145 1.09 352 0.208 0.328 0.960- 144 1.09 353 0.380 0.188 0.843- 146 1.09 354 0.481 0.267 0.902- 147 1.09 355 0.376 0.616 0.084- 151 1.09 356 0.359 0.502 0.001- 150 1.09 357 0.583 0.418 0.069- 152 1.09 358 0.605 0.538 0.147- 153 1.09 359 0.167 0.223 0.991- 155 1.09 360 0.107 0.164 0.934- 155 1.09 361 0.121 0.262 0.908- 155 1.10 362 0.280 0.142 0.986- 156 1.10 363 0.316 0.103 0.898- 156 1.09 364 0.226 0.069 0.936- 156 1.09 365 0.547 0.582 0.338- 159 1.09 366 0.646 0.330 0.439- 160 1.10 367 0.701 0.450 0.487- 161 1.09 368 0.685 0.627 0.536- 166 1.08 369 0.717 0.598 0.290- 168 1.09 370 0.842 0.669 0.297- 169 1.09 371 0.903 0.154 0.682- 175 1.09 372 0.842 0.071 0.583- 174 1.09 373 0.872 0.254 0.415- 176 1.09 374 0.936 0.336 0.513- 177 1.09 375 0.185 0.380 0.581- 181 1.09 376 0.068 0.303 0.562- 180 1.09 377 0.991 0.368 0.790- 182 1.09 378 0.108 0.449 0.808- 183 1.09 379 0.427 0.558 0.852- 188 1.09 380 0.345 0.462 0.790- 187 1.09 381 0.176 0.637 0.735- 189 1.08 382 0.257 0.734 0.797- 190 1.09 383 0.601 0.664 0.001- 194 1.09 384 0.493 0.620 0.925- 193 1.09 385 0.434 0.856 0.871- 195 1.09 386 0.542 0.903 0.954- 196 1.09 387 0.335 0.504 0.643- 198 1.09 388 0.276 0.448 0.581- 198 1.10 389 0.315 0.408 0.668- 198 1.09 390 0.209 0.592 0.611- 199 1.09 391 0.121 0.568 0.661- 199 1.10 392 0.152 0.511 0.581- 199 1.10 393 0.662 0.780 0.302- 202 1.09 394 0.459 0.886 0.125- 203 1.08 395 0.534 0.977 0.211- 204 1.09 396 0.708 0.894 0.389- 209 1.09 397 0.646 0.007 0.175- 211 1.09 398 0.705 0.132 0.220- 212 1.09 399 0.160 0.422 0.260- 218 1.09 400 0.057 0.324 0.244- 217 1.08 401 0.136 0.208 0.450- 219 1.09 402 0.242 0.304 0.463- 220 1.09 403 0.266 0.657 0.450- 224 1.08 404 0.213 0.549 0.373- 223 1.09 405 0.390 0.399 0.461- 225 1.09 406 0.448 0.510 0.535- 226 1.09 407 0.570 0.687 0.751- 231 1.09 408 0.449 0.631 0.697- 230 1.09 409 0.523 0.696 0.468- 232 1.09 410 0.635 0.765 0.523- 233 1.09 411 0.731 0.026 0.701- 237 1.10 412 0.704 0.913 0.617- 236 1.09 413 0.647 0.777 0.818- 238 1.09 414 0.676 0.890 0.902- 239 1.08 415 0.415 0.785 0.536- 241 1.10 416 0.329 0.755 0.488- 241 1.09 417 0.420 0.739 0.444- 241 1.10 418 0.348 0.722 0.651- 242 1.10 419 0.328 0.621 0.647- 242 1.09 420 0.275 0.687 0.588- 242 1.10 421 0.773 0.005 0.118- 245 1.09 422 0.822 0.725 0.178- 246 1.09 423 0.912 0.825 0.227- 247 1.09 424 0.899 0.082 0.154- 252 1.09 425 0.900 0.895 0.322- 254 1.09 426 0.976 0.974 0.413- 255 1.09 427 0.987 0.717 0.664- 465 1.02 428 0.718 0.015 0.844- 240 1.09 429 0.707 0.161 0.072- 6 1.39 7 1.40 430 0.023 0.565 0.446- 20 1.40 19 1.42 431 0.067 0.845 0.695- 35 1.22 432 0.992 0.598 0.765- 34 1.23 433 0.407 0.006 0.895- 43 1.23 434 0.391 0.997 0.163- 42 1.23 435 0.792 0.444 0.914- 49 1.39 50 1.40 436 0.123 0.908 0.187- 62 1.39 63 1.41 437 0.220 0.863 0.593- 78 1.22 438 0.286 0.818 0.335- 77 1.22 439 0.545 0.174 0.790- 86 1.22 440 0.695 0.279 0.594- 85 1.22 441 0.850 0.716 0.860- 93 1.40 92 1.40 442 0.202 0.185 0.158- 105 1.42 106 1.42 443 0.379 0.136 0.359- 121 1.21 444 0.183 0.064 0.530- 120 1.22 445 0.660 0.493 0.605- 129 1.21 446 0.552 0.495 0.852- 128 1.23 447 0.025 0.036 0.662- 136 1.39 135 1.39 448 0.467 0.382 0.992- 149 1.38 148 1.38 449 0.428 0.490 0.248- 164 1.22 450 0.535 0.254 0.323- 163 1.22 451 0.758 0.807 0.560- 172 1.21 452 0.938 0.778 0.383- 171 1.22 453 0.950 0.293 0.669- 179 1.39 178 1.39 454 0.388 0.722 0.850- 192 1.38 191 1.39 455 0.612 0.625 0.237- 207 1.22 456 0.419 0.733 0.087- 206 1.22 457 0.818 0.987 0.489- 215 1.22 458 0.761 0.216 0.359- 214 1.22 459 0.277 0.411 0.359- 221 1.38 222 1.39 460 0.673 0.769 0.671- 234 1.38 235 1.38 461 0.640 0.948 0.023- 250 1.22 462 0.680 0.691 0.090- 249 1.22 463 0.982 0.233 0.213- 258 1.22 464 0.051 0.120 0.445- 257 1.22 465 0.016 0.722 0.715- 427 1.02 35 1.40 34 1.40 466 0.419 0.017 0.031- 42 1.42 43 1.42 1 1.44 467 0.228 0.827 0.461- 77 1.43 78 1.46 25 1.46 468 0.641 0.233 0.711- 85 1.42 86 1.44 44 1.45 469 0.267 0.087 0.424- 120 1.42 68 1.45 121 1.46 470 0.625 0.511 0.735- 128 1.42 129 1.45 87 1.45 471 0.462 0.360 0.272- 164 1.44 163 1.44 111 1.47 472 0.879 0.784 0.506- 171 1.42 172 1.45 130 1.45 473 0.504 0.655 0.161- 206 1.42 154 1.42 207 1.42 474 0.806 0.114 0.438- 214 1.42 173 1.42 215 1.43 475 0.644 0.811 0.034- 249 1.42 250 1.44 197 1.44 476 0.038 0.193 0.330- 257 1.43 258 1.44 216 1.44 LATTYP: Found a simple cubic cell. ALAT = 17.2439483300 Lattice vectors: A1 = ( 17.2439483300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 17.2439483300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 17.2439483300) 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 : 5127.5528 direct lattice vectors reciprocal lattice vectors 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 length of vectors 17.243948330 17.243948330 17.243948330 0.057991359 0.057991359 0.057991359 position of ions in fractional coordinates (direct lattice) 0.485547560 0.068267630 0.037602000 0.534462910 0.083442910 0.974069150 0.605501270 0.120644710 0.985836770 0.505584880 0.100255170 0.109919100 0.575224480 0.139842510 0.120604450 0.628663790 0.144668150 0.059765600 0.731381800 0.229153580 0.108108360 0.693250890 0.299409060 0.096421170 0.724422190 0.366651510 0.127536870 0.798938560 0.227903240 0.152232250 0.826150130 0.295787580 0.188182530 0.789740160 0.366348430 0.176726100 0.803182440 0.441346400 0.224290930 0.866012510 0.448389790 0.290418060 0.946802760 0.448702910 0.276391150 0.999995810 0.487135540 0.324932370 0.846377860 0.475645040 0.364813610 0.898267330 0.513907670 0.413731000 0.975416750 0.525755970 0.391688930 0.070278500 0.630658630 0.440561070 0.115730540 0.656079530 0.378291460 0.165043850 0.720578300 0.385053250 0.078465630 0.672989180 0.510020890 0.127400380 0.737287480 0.517732260 0.172257110 0.763557680 0.454623410 0.825404910 0.506988230 0.167085060 0.719825090 0.456033980 0.254686060 0.071532930 0.695695670 0.833289810 0.092560770 0.770890810 0.812213560 0.142959830 0.815657160 0.855900220 0.104161360 0.662445780 0.898861380 0.156573370 0.706555850 0.942278740 0.176841750 0.783527200 0.923054740 0.021218960 0.662914500 0.770978960 0.058257250 0.787697290 0.735482960 0.233095410 0.827826990 0.971105310 0.278477210 0.886694190 0.936177420 0.328413370 0.929256170 0.982390450 0.242990520 0.812608020 0.051052890 0.290240420 0.858934440 0.097991700 0.331030520 0.919053560 0.062444660 0.382530870 0.980077390 0.094237020 0.387499980 0.987590990 0.960828020 0.682856010 0.281516120 0.764864760 0.655198210 0.298279270 0.839847550 0.696209960 0.348269610 0.888989970 0.754284590 0.315515000 0.743103260 0.794851710 0.365759670 0.792651220 0.765947580 0.384125550 0.866238430 0.864529500 0.471094470 0.939674900 0.912985820 0.431265750 0.991154570 0.970360910 0.472140240 0.032177790 0.879491970 0.550037680 0.928764380 0.933326430 0.591073250 0.974564060 0.979775190 0.554380350 0.030754810 0.038886890 0.593966180 0.090504140 0.040917540 0.683608850 0.114892220 0.054602870 0.702101020 0.194113540 0.078713690 0.774419840 0.222288720 0.043249030 0.749988310 0.067101620 0.066793420 0.823117140 0.094201650 0.090044720 0.835808680 0.171331280 0.160045660 0.938104940 0.253273220 0.132120190 0.940806430 0.329259330 0.168287470 0.988132410 0.384708840 0.227563250 0.980259950 0.237847090 0.263182030 0.028545330 0.291789750 0.233085490 0.035240020 0.367152050 0.028533850 0.551556930 0.167180930 0.122202750 0.569341680 0.066067560 0.339643730 0.900321370 0.433145380 0.321875960 0.918579250 0.509525730 0.370563690 0.968582210 0.552508500 0.409155070 0.923137660 0.399486100 0.459718550 0.968145020 0.443530160 0.440428510 0.997687010 0.518554800 0.282402530 0.845367030 0.400362240 0.251028810 0.870065110 0.529866620 0.495257680 0.058980490 0.551808010 0.501537810 0.083205660 0.630883610 0.556273150 0.140120510 0.651189080 0.544413940 0.096853370 0.497125010 0.599861530 0.151676770 0.518199940 0.604456660 0.172719050 0.595498750 0.653689320 0.233717050 0.629884650 0.576821430 0.180564270 0.726940730 0.681734260 0.567229070 0.762140550 0.740390720 0.599733520 0.715713760 0.791930670 0.654357840 0.747065770 0.678413150 0.591036210 0.840445410 0.729231080 0.645786610 0.870548400 0.787057320 0.678765290 0.824389200 0.869476370 0.791387370 0.882961990 0.897775090 0.844444850 0.828939280 0.938459310 0.910093110 0.852932450 0.878721100 0.810634310 0.961489130 0.919052870 0.878354190 0.984701770 0.954315530 0.928909680 0.931581060 0.994592550 0.010448140 0.946775730 0.046404560 0.040643550 0.019783930 0.122862530 0.016681160 0.038506460 0.175895370 0.062252220 0.081532280 0.028579810 0.113596450 0.053090880 0.080924090 0.159946740 0.094835730 0.157461500 0.136493570 0.109588690 0.273268740 0.226543960 0.166041250 0.346047090 0.193972410 0.181538370 0.408419260 0.238564720 0.210358620 0.269279900 0.307742550 0.175327030 0.331198640 0.352609480 0.204193400 0.401946370 0.318243900 0.227808320 0.051881450 0.022903790 0.879388250 0.924128100 0.065074250 0.936384100 0.283508210 0.160460900 0.536475520 0.345714230 0.181218200 0.489660910 0.402457200 0.233605760 0.515940000 0.270741170 0.195729650 0.607383270 0.323237280 0.252430320 0.630710490 0.393087990 0.269691360 0.590094130 0.236386500 0.099060580 0.499429300 0.336463860 0.134950540 0.415287900 0.449350380 0.322211010 0.634451090 0.508095700 0.374088430 0.606924300 0.547236090 0.422602520 0.660397800 0.437427760 0.319193050 0.715994730 0.470026920 0.371948000 0.766667980 0.523700630 0.423094160 0.737297530 0.566942270 0.479428930 0.783893410 0.616346090 0.478204260 0.658598060 0.919578520 0.847053790 0.545184250 0.891309410 0.879414200 0.614802730 0.930261360 0.940094010 0.651014780 0.989847150 0.877777950 0.516950710 0.030852410 0.936771230 0.555586450 0.000753010 0.969741270 0.623506480 0.088998270 0.070369600 0.697782250 0.074290530 0.147248060 0.721187770 0.123022060 0.186659840 0.771949940 0.160227030 0.038226900 0.720209130 0.208044710 0.078629410 0.773684880 0.189462660 0.152357420 0.805025520 0.221623750 0.185684360 0.883922300 0.283124290 0.252111770 0.893250600 0.267572320 0.315280120 0.942423750 0.325068820 0.360487710 0.977467860 0.362304570 0.238170870 0.878146000 0.420578540 0.282267510 0.912208970 0.402846930 0.344463930 0.961524640 0.467895870 0.448887070 0.034561040 0.410289150 0.506031960 0.036991320 0.421113320 0.571687710 0.082916960 0.537437040 0.461158730 0.074645930 0.549643090 0.527849240 0.117655650 0.490932390 0.583706690 0.122731570 0.149922570 0.210263470 0.931243090 0.263005410 0.119909570 0.928056120 0.560903310 0.386636570 0.363924080 0.532542640 0.458201920 0.339055550 0.568880270 0.527780670 0.361188320 0.621542590 0.384135540 0.417754320 0.656362570 0.454274190 0.441645170 0.636557730 0.527538090 0.409083450 0.520054510 0.323309500 0.320330720 0.467811870 0.442344300 0.282068790 0.695615590 0.596230630 0.414863780 0.716852240 0.637513510 0.483300940 0.778132450 0.692423600 0.481161790 0.736602340 0.617654660 0.346669410 0.805279570 0.661840320 0.348008260 0.827015770 0.697209300 0.416686740 0.890542490 0.755318330 0.430280790 0.800761380 0.762776670 0.526352400 0.850396560 0.157735590 0.493058590 0.861945450 0.129135900 0.568074090 0.897966770 0.175331260 0.623226200 0.880524990 0.231045220 0.473183610 0.917247800 0.277257840 0.529040410 0.925242140 0.249472330 0.605008510 0.020242510 0.332276060 0.674185190 0.076877090 0.333590570 0.616569790 0.143651670 0.377798270 0.628691940 0.033964680 0.371609050 0.744154670 0.101133530 0.416401480 0.754434270 0.157052160 0.423003280 0.695719130 0.217834590 0.489318140 0.687133580 0.252213990 0.539369200 0.754801920 0.322785510 0.521364470 0.792385230 0.370886990 0.577084440 0.828705140 0.228974950 0.617068370 0.762291430 0.274986800 0.673207700 0.797788430 0.347526070 0.655312660 0.829144300 0.453420870 0.735487240 0.893285480 0.501930410 0.681928560 0.929467270 0.564428250 0.707768720 0.974385840 0.470453580 0.814715640 0.901805730 0.531404630 0.840557650 0.947944100 0.580294520 0.787019060 0.985963550 0.289457440 0.459829010 0.642296180 0.172776150 0.544291810 0.631756820 0.507111650 0.787268070 0.180151330 0.563740770 0.756580630 0.229058390 0.614799910 0.804777660 0.268556140 0.498066340 0.865365920 0.169467380 0.544582900 0.914546710 0.212589200 0.606555570 0.886002930 0.258132820 0.469246760 0.725213230 0.136620850 0.565523090 0.671926540 0.213371340 0.661030590 0.946682220 0.283802090 0.704120100 0.945725710 0.353356470 0.740518400 0.014506190 0.375229600 0.666934860 0.011981720 0.234142150 0.700740090 0.081331660 0.257682850 0.732878140 0.082018410 0.331022760 0.767028590 0.147348960 0.373878600 0.791904650 0.033082620 0.441698650 0.090334340 0.256577360 0.344250920 0.096642140 0.319557360 0.292644050 0.154935180 0.375001090 0.301926720 0.140919970 0.254577470 0.408534620 0.199559220 0.309864920 0.416619540 0.208742970 0.368842870 0.361940330 0.299713760 0.468574940 0.410757300 0.264262060 0.540934100 0.409086750 0.295787770 0.601797820 0.451856000 0.364831080 0.457412740 0.457282890 0.397051960 0.520063730 0.498565500 0.363687400 0.593971750 0.496229460 0.391944140 0.662986300 0.545232700 0.474528410 0.662368640 0.577849100 0.490713390 0.657214880 0.657310190 0.557818040 0.690576220 0.688761180 0.532524390 0.694266980 0.530500000 0.596119290 0.732676200 0.560972560 0.607948920 0.733131300 0.641350770 0.673274840 0.837365360 0.713067320 0.695389670 0.908054730 0.679171420 0.710347350 0.971787380 0.726893240 0.663892730 0.832240820 0.793013500 0.679555270 0.896062010 0.839939310 0.703405810 0.966177520 0.807198720 0.388997700 0.739870820 0.499438510 0.333158890 0.673912800 0.611981150 0.751333880 0.808489700 0.117078440 0.739849450 0.886150540 0.098919070 0.786145750 0.944838610 0.130410000 0.812931890 0.786222500 0.163718220 0.861513140 0.844148000 0.193052910 0.847860610 0.924340660 0.181455550 0.689773570 0.760859940 0.080861060 0.669976030 0.889489330 0.048209700 0.894831020 0.980126760 0.229624350 0.916035220 0.057675470 0.209961850 0.960507380 0.101608650 0.262476280 0.917855010 0.952663020 0.303399610 0.961215640 0.996345170 0.355718220 0.982978670 0.070322440 0.333849090 0.028394690 0.127137380 0.379075310 0.992680740 0.182690610 0.260952550 0.646014740 0.126914470 0.937615080 0.519735310 0.062826330 0.916577670 0.468773490 0.091228610 0.159830900 0.588685020 0.163377370 0.177790100 0.693657350 0.420775540 0.117116290 0.638816970 0.299825370 0.064373100 0.831226940 0.174109400 0.159906510 0.876177570 0.292699390 0.226239570 0.061242060 0.486601240 0.310359200 0.967428370 0.421380970 0.222925900 0.787711660 0.466447880 0.385645370 0.877730090 0.537197590 0.469147210 0.201049190 0.735673980 0.335734900 0.116600370 0.624422940 0.323693580 0.045278750 0.653114990 0.560027630 0.129875290 0.767791830 0.572832600 0.819141950 0.563975990 0.194993860 0.788670180 0.506364620 0.114670580 0.885203660 0.500080860 0.147489630 0.716923750 0.485973540 0.309607590 0.688998410 0.400912820 0.260610240 0.688107040 0.490690270 0.211731040 0.155255360 0.874215980 0.836554780 0.090059040 0.602574610 0.913238230 0.184723920 0.680690910 0.992225640 0.274709580 0.898269210 0.874272480 0.211164450 0.765568260 0.078401790 0.295168540 0.847502190 0.159964630 0.672665350 0.361898770 0.945935750 0.601160670 0.272974760 0.860227130 0.777728580 0.305706550 0.685526110 0.847936650 0.392844870 0.771704180 0.005913070 0.436257540 0.070536730 0.902836890 0.370068520 0.004203990 0.845406320 0.581230740 0.886195280 0.935963920 0.653700890 0.965392400 0.089821410 0.780741870 0.284133220 0.047863130 0.658347950 0.238806800 0.027834510 0.746475760 0.006005940 0.068868370 0.871709300 0.054052810 0.143715130 0.990226010 0.442413250 0.081517450 0.907007980 0.345841040 0.253001250 0.974554040 0.180889790 0.314588070 0.060466210 0.274878990 0.081334940 0.557084490 0.202242900 0.019434450 0.490126350 0.157397560 0.979381770 0.573755010 0.200233370 0.164659600 0.595270130 0.105973500 0.138303540 0.584137210 0.006933240 0.127468860 0.505980000 0.070311600 0.353964940 0.985013280 0.611338750 0.422757310 0.904228960 0.340634180 0.516638160 0.980478620 0.418354400 0.464730080 0.058177590 0.675814480 0.537740910 0.085318720 0.435215150 0.637991410 0.178935950 0.475779080 0.839068760 0.676042260 0.711212980 0.747339610 0.582254740 0.655734100 0.637408220 0.563671900 0.879250250 0.727821100 0.657796200 0.932390680 0.958346320 0.947381140 0.806021820 0.890510970 0.832660160 0.767292480 0.856680830 0.771605620 0.006363280 0.923578110 0.890330240 0.046585850 0.234006170 0.039387500 0.090146660 0.145869770 0.961462440 0.017046890 0.971970550 0.139675790 0.042627150 0.061195320 0.216716640 0.113993740 0.463081610 0.209568570 0.222182610 0.354440250 0.131705500 0.176379600 0.214016840 0.336650700 0.164282150 0.322977970 0.415140960 0.208297060 0.082206060 0.078011850 0.885279430 0.023097440 0.024586640 0.823067960 0.096038360 0.977170620 0.877737640 0.939365670 0.126637940 0.932323690 0.882297270 0.057103310 0.983813800 0.893740470 0.049180240 0.882917620 0.454014420 0.244018570 0.480700830 0.221375380 0.179446060 0.643311760 0.308151900 0.284266630 0.683141290 0.521943680 0.377190470 0.545328390 0.401048320 0.274256130 0.741319240 0.457362810 0.372764060 0.828493430 0.904141090 0.964965040 0.702948360 0.836983620 0.860738650 0.640435690 0.011500490 0.855105630 0.462251890 0.086021400 0.956937330 0.532643350 0.104803200 0.244972290 0.788299290 0.021508390 0.175861140 0.702055570 0.176620350 0.980796070 0.699185090 0.260160580 0.047989530 0.793320700 0.308383800 0.402793010 0.020967080 0.208351520 0.328433090 0.959669440 0.380015570 0.188416430 0.843427290 0.481314090 0.267025200 0.902489560 0.376463940 0.616123100 0.084396370 0.358643100 0.502472030 0.000826630 0.583283060 0.418188610 0.068901520 0.604583260 0.537593070 0.146784840 0.166605400 0.222674120 0.991103320 0.106960550 0.163899450 0.934042520 0.120901230 0.261993780 0.908118740 0.280286450 0.141598140 0.985512340 0.316203050 0.102794150 0.898298820 0.226347650 0.068680200 0.935764620 0.546554570 0.581971530 0.338206520 0.646059930 0.329574790 0.439220850 0.700625410 0.450274470 0.486534030 0.684714330 0.627050540 0.536370250 0.716564920 0.598351500 0.289936530 0.841542000 0.668600220 0.296570350 0.903304400 0.154114280 0.682354240 0.842235060 0.071266930 0.583493000 0.872418740 0.253954700 0.414927860 0.936260000 0.335677600 0.513381490 0.184660840 0.380372790 0.580522180 0.068140720 0.302903050 0.561880270 0.990568310 0.368385890 0.790332100 0.107903890 0.448895130 0.808416010 0.426761320 0.558212030 0.851838350 0.345155150 0.462014450 0.789876950 0.175899000 0.636796300 0.734969420 0.257069300 0.733849110 0.797089280 0.601011560 0.664061890 0.001484820 0.492631700 0.619757440 0.924801440 0.434142450 0.856456270 0.871145930 0.541575000 0.902681880 0.953595070 0.335097590 0.503841130 0.642949110 0.276228200 0.448260120 0.581260460 0.314519070 0.407603940 0.668121390 0.209149660 0.592036210 0.611226930 0.121185870 0.567826330 0.660633570 0.152440990 0.511499720 0.581162480 0.662391300 0.780108440 0.302044610 0.458742720 0.885515410 0.124755210 0.533895950 0.976764600 0.210855930 0.707833920 0.893558570 0.388800320 0.646211090 0.007089660 0.174655120 0.704621900 0.132226790 0.220258600 0.160077480 0.422095700 0.260062300 0.057192370 0.324098370 0.243921340 0.135548420 0.207916010 0.450441500 0.242235170 0.304368720 0.463317440 0.265640570 0.656920850 0.449736690 0.212995480 0.549486390 0.373308600 0.389726500 0.399391410 0.461305380 0.448207920 0.509876590 0.534569560 0.569536080 0.687308490 0.750921380 0.448900200 0.630743560 0.696925010 0.523404600 0.696098760 0.467946680 0.634856350 0.765133300 0.522852550 0.730920790 0.025955130 0.700803350 0.704254370 0.913062230 0.616822480 0.647011320 0.776576980 0.817811050 0.675706910 0.889983890 0.902372530 0.415221130 0.785350800 0.535500390 0.328868560 0.755183330 0.488359890 0.420270590 0.739150960 0.444004340 0.348422040 0.722067070 0.650980080 0.327942410 0.621170540 0.646902290 0.275424360 0.687064380 0.588487040 0.772913730 0.005427510 0.117982460 0.822078710 0.725397950 0.177861890 0.911683780 0.825367050 0.226708430 0.898790000 0.082095240 0.154285550 0.899903560 0.895238560 0.322413130 0.976200720 0.974267740 0.413008510 0.986658220 0.716523050 0.663853420 0.718332720 0.014876820 0.844280440 0.706616220 0.160965420 0.071832540 0.022715970 0.565164320 0.445965860 0.067378270 0.845301600 0.695081940 0.991619920 0.598121840 0.765428960 0.406862260 0.005992870 0.894583640 0.391382600 0.997085440 0.163174710 0.792441070 0.443535310 0.913732790 0.122749290 0.907589400 0.187206230 0.220128990 0.863160860 0.593001440 0.285673720 0.817723060 0.335067160 0.544874880 0.173603920 0.789782050 0.695302490 0.278884060 0.594322980 0.849890090 0.716061600 0.860302570 0.202384020 0.185369900 0.158094170 0.378550230 0.135716790 0.359389480 0.183010830 0.064192650 0.529602520 0.659576060 0.493213360 0.605197370 0.552287890 0.494508330 0.851755360 0.025173760 0.036209130 0.662342260 0.466948180 0.381553750 0.991550680 0.427720120 0.489571080 0.248222280 0.534889630 0.254177970 0.323270160 0.757710660 0.807121980 0.560115940 0.938023000 0.777803000 0.382646860 0.950204640 0.292651900 0.668672200 0.388000100 0.721671460 0.849690380 0.612260950 0.624587230 0.237437090 0.419314600 0.732803580 0.086931520 0.818176240 0.987488690 0.489067430 0.760763610 0.216447660 0.359457490 0.276851450 0.411268540 0.358650600 0.672842090 0.769083040 0.671017450 0.639589160 0.948117670 0.022684470 0.679621590 0.691473160 0.090444880 0.981724700 0.232921430 0.212611860 0.051496560 0.120045900 0.445352330 0.015760920 0.721716970 0.715090500 0.419496520 0.017159290 0.030811710 0.227965750 0.827352840 0.460586630 0.640569730 0.232512980 0.711193510 0.267066770 0.087348050 0.423892120 0.625315020 0.510909460 0.735375530 0.461939240 0.359577210 0.272105150 0.879234700 0.784497080 0.506493850 0.503883590 0.655079710 0.161444180 0.806232080 0.114411130 0.438485270 0.644316550 0.811446080 0.034111090 0.038226100 0.192899710 0.329896100 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 ---------------------------------------------------------------------------------------- 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) 0.028995680 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.028995680 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.028995680 0.000000000 0.000000000 0.500000000 Length of vectors 0.028995680 0.028995680 0.028995680 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 0.028996 0.000000 0.000000 1.000000 0.000000 0.028996 0.000000 1.000000 0.000000 0.000000 0.028996 1.000000 0.028996 0.028996 0.000000 1.000000 0.000000 0.028996 0.028996 1.000000 0.028996 0.000000 0.028996 1.000000 0.028996 0.028996 0.028996 1.000000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The number of bands has been changed from the values supplied in | | the INCAR file. This is a result of running the parallel version. | | The orbitals not found in the WAVECAR file will be initialized with | | random numbers, which is usually adequate. For correlated | | calculations, however, you should redo the groundstate calculation. | | I found NBANDS = 2934. Now, NBANDS = 2936. | | | ----------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 2936 number of dos NEDOS = 3000 number of ions NIONS = 476 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 592704 max r-space proj IRMAX = 2218 max aug-charges IRDMAX= 1699 dimension x,y,z NGX = 84 NGY = 84 NGZ = 84 dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168 support grid NGXF= 168 NGYF= 168 NGZF= 168 ions per type = 258 170 36 12 NGX,Y,Z is equivalent to a cutoff of 8.10, 8.10, 8.10 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.20, 16.20, 16.20 a.u. SYSTEM = Optical_BPDABAPP_6_geofrom996 POSCAR = Optical_BPDABAPP_6_geofrom996 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 11 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.12 28.12 28.12*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = 0.1E-03 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 0 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.680E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 1.00 16.00 14.00 Ionic Valenz ZVAL = 4.00 1.00 6.00 5.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.73 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 1478.0000 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 = 0.85E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 10.77 72.69 Fermi-wavevector in a.u.,A,eV,Ry = 1.081425 2.043596 15.911731 1.169479 Thomas-Fermi vector in A = 2.217441 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 2197 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 : 5127.55 direct lattice vectors reciprocal lattice vectors 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 length of vectors 17.243948330 17.243948330 17.243948330 0.057991359 0.057991359 0.057991359 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02899568 0.00000000 0.00000000 0.125 0.00000000 0.02899568 0.00000000 0.125 0.00000000 0.00000000 0.02899568 0.125 0.02899568 0.02899568 0.00000000 0.125 0.00000000 0.02899568 0.02899568 0.125 0.02899568 0.00000000 0.02899568 0.125 0.02899568 0.02899568 0.02899568 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) 0.48554756 0.06826763 0.03760200 0.53446291 0.08344291 0.97406915 0.60550127 0.12064471 0.98583677 0.50558488 0.10025517 0.10991910 0.57522448 0.13984251 0.12060445 0.62866379 0.14466815 0.05976560 0.73138180 0.22915358 0.10810836 0.69325089 0.29940906 0.09642117 0.72442219 0.36665151 0.12753687 0.79893856 0.22790324 0.15223225 0.82615013 0.29578758 0.18818253 0.78974016 0.36634843 0.17672610 0.80318244 0.44134640 0.22429093 0.86601251 0.44838979 0.29041806 0.94680276 0.44870291 0.27639115 0.99999581 0.48713554 0.32493237 0.84637786 0.47564504 0.36481361 0.89826733 0.51390767 0.41373100 0.97541675 0.52575597 0.39168893 0.07027850 0.63065863 0.44056107 0.11573054 0.65607953 0.37829146 0.16504385 0.72057830 0.38505325 0.07846563 0.67298918 0.51002089 0.12740038 0.73728748 0.51773226 0.17225711 0.76355768 0.45462341 0.82540491 0.50698823 0.16708506 0.71982509 0.45603398 0.25468606 0.07153293 0.69569567 0.83328981 0.09256077 0.77089081 0.81221356 0.14295983 0.81565716 0.85590022 0.10416136 0.66244578 0.89886138 0.15657337 0.70655585 0.94227874 0.17684175 0.78352720 0.92305474 0.02121896 0.66291450 0.77097896 0.05825725 0.78769729 0.73548296 0.23309541 0.82782699 0.97110531 0.27847721 0.88669419 0.93617742 0.32841337 0.92925617 0.98239045 0.24299052 0.81260802 0.05105289 0.29024042 0.85893444 0.09799170 0.33103052 0.91905356 0.06244466 0.38253087 0.98007739 0.09423702 0.38749998 0.98759099 0.96082802 0.68285601 0.28151612 0.76486476 0.65519821 0.29827927 0.83984755 0.69620996 0.34826961 0.88898997 0.75428459 0.31551500 0.74310326 0.79485171 0.36575967 0.79265122 0.76594758 0.38412555 0.86623843 0.86452950 0.47109447 0.93967490 0.91298582 0.43126575 0.99115457 0.97036091 0.47214024 0.03217779 0.87949197 0.55003768 0.92876438 0.93332643 0.59107325 0.97456406 0.97977519 0.55438035 0.03075481 0.03888689 0.59396618 0.09050414 0.04091754 0.68360885 0.11489222 0.05460287 0.70210102 0.19411354 0.07871369 0.77441984 0.22228872 0.04324903 0.74998831 0.06710162 0.06679342 0.82311714 0.09420165 0.09004472 0.83580868 0.17133128 0.16004566 0.93810494 0.25327322 0.13212019 0.94080643 0.32925933 0.16828747 0.98813241 0.38470884 0.22756325 0.98025995 0.23784709 0.26318203 0.02854533 0.29178975 0.23308549 0.03524002 0.36715205 0.02853385 0.55155693 0.16718093 0.12220275 0.56934168 0.06606756 0.33964373 0.90032137 0.43314538 0.32187596 0.91857925 0.50952573 0.37056369 0.96858221 0.55250850 0.40915507 0.92313766 0.39948610 0.45971855 0.96814502 0.44353016 0.44042851 0.99768701 0.51855480 0.28240253 0.84536703 0.40036224 0.25102881 0.87006511 0.52986662 0.49525768 0.05898049 0.55180801 0.50153781 0.08320566 0.63088361 0.55627315 0.14012051 0.65118908 0.54441394 0.09685337 0.49712501 0.59986153 0.15167677 0.51819994 0.60445666 0.17271905 0.59549875 0.65368932 0.23371705 0.62988465 0.57682143 0.18056427 0.72694073 0.68173426 0.56722907 0.76214055 0.74039072 0.59973352 0.71571376 0.79193067 0.65435784 0.74706577 0.67841315 0.59103621 0.84044541 0.72923108 0.64578661 0.87054840 0.78705732 0.67876529 0.82438920 0.86947637 0.79138737 0.88296199 0.89777509 0.84444485 0.82893928 0.93845931 0.91009311 0.85293245 0.87872110 0.81063431 0.96148913 0.91905287 0.87835419 0.98470177 0.95431553 0.92890968 0.93158106 0.99459255 0.01044814 0.94677573 0.04640456 0.04064355 0.01978393 0.12286253 0.01668116 0.03850646 0.17589537 0.06225222 0.08153228 0.02857981 0.11359645 0.05309088 0.08092409 0.15994674 0.09483573 0.15746150 0.13649357 0.10958869 0.27326874 0.22654396 0.16604125 0.34604709 0.19397241 0.18153837 0.40841926 0.23856472 0.21035862 0.26927990 0.30774255 0.17532703 0.33119864 0.35260948 0.20419340 0.40194637 0.31824390 0.22780832 0.05188145 0.02290379 0.87938825 0.92412810 0.06507425 0.93638410 0.28350821 0.16046090 0.53647552 0.34571423 0.18121820 0.48966091 0.40245720 0.23360576 0.51594000 0.27074117 0.19572965 0.60738327 0.32323728 0.25243032 0.63071049 0.39308799 0.26969136 0.59009413 0.23638650 0.09906058 0.49942930 0.33646386 0.13495054 0.41528790 0.44935038 0.32221101 0.63445109 0.50809570 0.37408843 0.60692430 0.54723609 0.42260252 0.66039780 0.43742776 0.31919305 0.71599473 0.47002692 0.37194800 0.76666798 0.52370063 0.42309416 0.73729753 0.56694227 0.47942893 0.78389341 0.61634609 0.47820426 0.65859806 0.91957852 0.84705379 0.54518425 0.89130941 0.87941420 0.61480273 0.93026136 0.94009401 0.65101478 0.98984715 0.87777795 0.51695071 0.03085241 0.93677123 0.55558645 0.00075301 0.96974127 0.62350648 0.08899827 0.07036960 0.69778225 0.07429053 0.14724806 0.72118777 0.12302206 0.18665984 0.77194994 0.16022703 0.03822690 0.72020913 0.20804471 0.07862941 0.77368488 0.18946266 0.15235742 0.80502552 0.22162375 0.18568436 0.88392230 0.28312429 0.25211177 0.89325060 0.26757232 0.31528012 0.94242375 0.32506882 0.36048771 0.97746786 0.36230457 0.23817087 0.87814600 0.42057854 0.28226751 0.91220897 0.40284693 0.34446393 0.96152464 0.46789587 0.44888707 0.03456104 0.41028915 0.50603196 0.03699132 0.42111332 0.57168771 0.08291696 0.53743704 0.46115873 0.07464593 0.54964309 0.52784924 0.11765565 0.49093239 0.58370669 0.12273157 0.14992257 0.21026347 0.93124309 0.26300541 0.11990957 0.92805612 0.56090331 0.38663657 0.36392408 0.53254264 0.45820192 0.33905555 0.56888027 0.52778067 0.36118832 0.62154259 0.38413554 0.41775432 0.65636257 0.45427419 0.44164517 0.63655773 0.52753809 0.40908345 0.52005451 0.32330950 0.32033072 0.46781187 0.44234430 0.28206879 0.69561559 0.59623063 0.41486378 0.71685224 0.63751351 0.48330094 0.77813245 0.69242360 0.48116179 0.73660234 0.61765466 0.34666941 0.80527957 0.66184032 0.34800826 0.82701577 0.69720930 0.41668674 0.89054249 0.75531833 0.43028079 0.80076138 0.76277667 0.52635240 0.85039656 0.15773559 0.49305859 0.86194545 0.12913590 0.56807409 0.89796677 0.17533126 0.62322620 0.88052499 0.23104522 0.47318361 0.91724780 0.27725784 0.52904041 0.92524214 0.24947233 0.60500851 0.02024251 0.33227606 0.67418519 0.07687709 0.33359057 0.61656979 0.14365167 0.37779827 0.62869194 0.03396468 0.37160905 0.74415467 0.10113353 0.41640148 0.75443427 0.15705216 0.42300328 0.69571913 0.21783459 0.48931814 0.68713358 0.25221399 0.53936920 0.75480192 0.32278551 0.52136447 0.79238523 0.37088699 0.57708444 0.82870514 0.22897495 0.61706837 0.76229143 0.27498680 0.67320770 0.79778843 0.34752607 0.65531266 0.82914430 0.45342087 0.73548724 0.89328548 0.50193041 0.68192856 0.92946727 0.56442825 0.70776872 0.97438584 0.47045358 0.81471564 0.90180573 0.53140463 0.84055765 0.94794410 0.58029452 0.78701906 0.98596355 0.28945744 0.45982901 0.64229618 0.17277615 0.54429181 0.63175682 0.50711165 0.78726807 0.18015133 0.56374077 0.75658063 0.22905839 0.61479991 0.80477766 0.26855614 0.49806634 0.86536592 0.16946738 0.54458290 0.91454671 0.21258920 0.60655557 0.88600293 0.25813282 0.46924676 0.72521323 0.13662085 0.56552309 0.67192654 0.21337134 0.66103059 0.94668222 0.28380209 0.70412010 0.94572571 0.35335647 0.74051840 0.01450619 0.37522960 0.66693486 0.01198172 0.23414215 0.70074009 0.08133166 0.25768285 0.73287814 0.08201841 0.33102276 0.76702859 0.14734896 0.37387860 0.79190465 0.03308262 0.44169865 0.09033434 0.25657736 0.34425092 0.09664214 0.31955736 0.29264405 0.15493518 0.37500109 0.30192672 0.14091997 0.25457747 0.40853462 0.19955922 0.30986492 0.41661954 0.20874297 0.36884287 0.36194033 0.29971376 0.46857494 0.41075730 0.26426206 0.54093410 0.40908675 0.29578777 0.60179782 0.45185600 0.36483108 0.45741274 0.45728289 0.39705196 0.52006373 0.49856550 0.36368740 0.59397175 0.49622946 0.39194414 0.66298630 0.54523270 0.47452841 0.66236864 0.57784910 0.49071339 0.65721488 0.65731019 0.55781804 0.69057622 0.68876118 0.53252439 0.69426698 0.53050000 0.59611929 0.73267620 0.56097256 0.60794892 0.73313130 0.64135077 0.67327484 0.83736536 0.71306732 0.69538967 0.90805473 0.67917142 0.71034735 0.97178738 0.72689324 0.66389273 0.83224082 0.79301350 0.67955527 0.89606201 0.83993931 0.70340581 0.96617752 0.80719872 0.38899770 0.73987082 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15.45164700 14.48387006 12.12949344 16.66071523 13.91929302 6.70785624 12.75829419 8.61229186 5.74497468 11.62091750 10.55297133 12.95596261 13.94155461 2.01889457 12.75792569 15.28073412 1.70575533 13.55625669 16.29274817 2.24878330 14.01815551 13.55758017 2.82314853 14.85588807 14.55644449 3.32899440 14.62046455 15.93928258 3.12901013 11.89441980 13.12022949 1.39436394 11.55303204 15.33830805 0.83132558 15.43041987 16.90125521 3.95963043 15.79606400 0.99455282 3.62057129 16.56293963 1.75213431 4.52612741 15.82744437 16.42767189 5.23180720 16.57515283 17.18092463 6.13398661 16.95043339 1.21263652 5.75687646 0.48963657 2.19235041 6.53675506 17.11773539 3.15030744 4.49985229 11.13984480 2.18850656 16.16818599 8.96228883 1.08337399 15.80541798 8.08350584 1.57314144 2.75611578 10.15125407 2.81727093 3.06580330 11.96139150 7.25583167 2.01954725 11.01572682 5.17017319 1.11004641 14.33363440 3.00233350 2.75741960 15.10876074 5.04729316 3.90126346 1.05605492 8.39092664 5.35181801 16.68228483 7.26627167 3.84412270 13.58325916 8.04340314 6.65004883 15.13553232 9.26340748 8.08995025 3.46688184 12.68592410 5.78939527 2.01065076 10.76751691 5.58175537 0.78078443 11.26228114 9.65708752 2.23956279 13.23976264 9.87789576 14.12524146 9.72517283 3.36246405 13.59978783 8.73172534 1.97737356 15.26440617 8.62336851 2.54330356 12.36259610 8.38010261 5.33885728 11.88105298 6.91331995 4.49394951 11.86568224 8.46143766 3.65107911 2.67721541 15.07493519 14.42550740 1.55297343 10.39076544 15.74783285 3.18536973 11.73779888 17.10988767 4.73707780 15.48970784 15.07590947 3.64130886 13.20141952 1.35195642 5.08987105 14.61428397 2.75842181 11.59940654 6.24056369 16.31166720 10.36638353 4.70716266 14.83371218 13.41111145 5.27158795 11.82117682 14.62177578 6.77419664 13.30722701 0.10196467 7.52280248 1.21633173 15.56847268 6.38144244 0.07249339 14.57814290 10.02271285 15.28150562 16.13971348 11.27238437 16.64717666 1.54887575 13.46307247 4.89957856 0.82534934 11.35251803 4.11797212 0.47997685 12.87218944 0.10356612 1.18756261 15.03171013 0.93208386 2.47821628 17.07540615 7.62895122 1.40568270 15.64039874 5.96366502 4.36274048 16.80515951 3.11925419 5.42474042 1.04267620 4.73999910 1.40253550 9.60633616 3.48746612 0.33512665 8.45171345 2.71415539 16.88840864 9.89380175 3.45281389 2.83938163 10.26480736 1.82740156 2.38489910 10.07283187 0.11955643 2.19806644 8.72509298 1.21244960 6.10375314 16.98551810 10.54189382 7.29000521 15.59247746 5.87387820 8.90888174 16.90732266 7.21408166 8.01378149 1.00321136 11.65370997 9.27277647 1.47123160 7.50482756 11.00149091 3.08556228 8.20430987 14.46885834 11.65763780 12.26411988 12.88708562 10.04037065 11.30744494 10.99143441 9.71992912 15.16174588 12.55050944 11.34300368 16.07809671 16.52567442 16.33659143 13.89899862 15.35592515 14.35834878 13.23115188 14.77255997 13.30552744 0.10972807 15.92613321 15.35280866 0.80332399 4.03519030 0.67919601 1.55448435 2.51537078 16.57940864 0.29395569 16.76060994 2.40856211 0.73506037 1.05524894 3.73705054 1.96570216 7.98535536 3.61378959 3.83130545 6.11194936 2.27112284 3.04148071 3.69049533 5.80518728 2.83287291 5.56941543 7.15866926 3.59186374 1.41755705 1.34523231 15.26571275 0.39829106 0.42397075 14.19294137 1.65608052 16.85027968 15.13566251 16.19837308 2.18373809 16.07694154 15.21428854 0.98468653 16.96483433 15.41161449 0.84806152 15.22498582 7.82900120 4.20784361 8.28918027 3.81738561 3.09435859 11.09323475 5.31375544 4.90187908 11.78005311 9.00036985 6.50425298 9.40361458 6.91565651 4.72925853 12.78327067 7.88674066 6.42792419 14.28649790 15.59096224 16.63980729 12.12160520 14.43290230 14.84253281 11.04363995 0.19831386 14.74539730 7.97104771 1.48334858 16.50137787 9.18487441 1.80722097 4.22428951 13.59339223 0.37088957 3.03254041 12.10620997 3.04563219 16.91279675 12.05671157 4.48619560 0.82752898 13.67998116 5.31775431 6.94574185 0.36155524 3.59280285 5.66348323 16.54849024 6.55296885 3.24904318 14.54401661 8.29975530 4.60456875 15.56248334 6.49172473 10.62439490 1.45532664 6.18442309 8.66460172 0.01425437 10.05810295 7.21122278 1.18813425 10.42540250 9.27022712 2.53115020 2.87293491 3.83978102 17.09053444 1.84442220 2.82627365 16.10658095 2.08481456 4.51780721 15.65955263 4.83324506 2.44171101 16.99412387 5.45258906 1.77257701 15.49021844 3.90312718 1.18431782 16.13627676 9.42475876 10.03548699 5.83201576 11.14062405 5.68317065 7.57390164 12.08154837 7.76450969 8.38976767 11.80717853 10.81282711 9.24914088 12.35640846 10.31794235 4.99965054 14.51150677 11.52930765 5.11404379 15.57653440 2.65753868 11.76648126 14.52345786 1.22892326 10.06172314 15.04394367 4.37918172 7.15499458 16.14481906 5.78840719 8.85272389 3.18428198 6.55912874 10.01049448 1.17501505 5.22324454 9.68903434 17.08130875 6.35242725 13.62844590 1.86068910 7.74072443 13.94028391 7.35905015 9.62577940 14.68905649 5.95183757 7.96695330 13.62059731 3.03319327 10.98088249 12.67377470 4.43288973 12.65445613 13.74496636 10.36381229 11.45104892 0.02560416 8.49491558 10.68706527 15.94722825 7.48632998 14.76868767 15.02199540 9.33889132 15.56579970 16.44374411 5.77840553 8.68821041 11.08698123 4.76326481 7.72977435 10.02322534 5.42355059 7.02870128 11.52105073 3.60656593 10.20904181 10.53996560 2.08972288 9.79156789 11.39193115 2.62868455 8.82027474 10.02153578 11.42224135 13.45214963 5.20844165 7.91053576 15.26978198 2.15127240 9.20647418 16.84327829 3.63598876 12.20585154 15.40847781 6.70445263 11.14323065 0.12225373 3.01174386 12.15046364 2.28011193 3.79812792 2.76036779 7.27859644 4.48450086 0.98622227 5.58873555 4.20616698 2.33738995 3.58529293 7.76738995 4.17709076 5.24851848 7.98942200 4.58069226 11.32790919 7.75523624 3.67288305 9.47531492 6.43731421 6.72042363 6.88708484 7.95472614 7.72887421 8.79228557 9.21808987 9.82105074 11.85191209 12.94884948 7.74081185 10.87650936 12.01773886 9.02556188 12.00349105 8.06924837 10.94743010 13.19391909 9.01604236 12.60396034 0.44756892 12.08461676 12.14412597 15.74479792 10.63645497 11.15702977 13.39125332 14.10229149 11.65185504 15.34683621 15.56046528 7.16005171 13.54254862 9.23414106 5.67099246 13.02234232 8.42125271 7.24712434 12.74588096 7.65638790 6.00817165 12.45128725 11.22546686 5.65502197 10.71143270 11.15514966 4.74940343 11.84770267 10.14784011 13.32808442 0.09359170 2.03448344 14.17588280 12.50872477 3.06704124 15.72102800 14.23258676 3.90934845 15.49868832 1.41564608 2.66049205 15.51789049 15.43744747 5.55967535 16.83355478 16.80022257 7.12189741 17.01388337 12.35568645 11.44745407 12.38689231 0.25653512 14.55872828 12.18485359 2.77567939 1.23867661 0.39171301 9.74566433 7.69021225 1.16186741 14.57633711 11.98595706 17.09944266 10.31398210 13.19901744 7.01591179 0.10334074 15.42615407 6.74898133 17.19368981 2.81377627 13.66481287 7.64829997 15.75636102 2.11668241 15.65042472 3.22817456 3.79589293 14.88430127 10.22568619 4.92614287 14.10077419 5.77788079 9.39579428 2.99361703 13.61896086 11.98976021 4.80906232 10.24847476 14.65546080 12.34772923 14.83501307 3.48989958 3.19650898 2.72616770 6.52770061 2.34029331 6.19729362 3.15582930 1.10693474 9.13243849 11.37369550 8.50494570 10.43599218 9.52362384 8.52727609 14.68762542 0.43409502 0.62438837 11.42139571 8.05203029 6.57949315 17.09824869 7.37558365 8.44213841 4.28033217 9.22360914 4.38303178 5.57445394 13.06592347 13.91796972 9.65861033 16.17522014 13.41239474 6.59834268 16.38527972 5.04647424 11.53054887 6.69065368 12.44446537 14.65201701 10.55779619 10.77034992 4.09435291 7.23063930 12.63642707 1.49904264 14.10858881 17.02820395 8.43345349 13.11856838 3.73241227 6.19846638 4.77401210 7.09189345 6.18455241 11.60245423 13.26202820 11.57099024 11.02904243 16.34929211 0.39116983 11.71935958 11.92372744 1.55962684 16.92881000 4.01648510 3.66626793 0.88800402 2.07006530 7.67963257 0.27178049 12.44525014 12.33098363 7.23377632 0.29589391 0.53131554 3.93102961 14.26682962 7.94233205 11.04595133 4.00944181 12.26378414 4.60528558 1.50622526 7.30957381 10.78289989 8.81009633 12.68077764 7.96565639 6.20053083 4.69216715 15.16147774 13.52782711 8.73395378 8.68894259 11.29616067 2.78393510 13.90262433 1.97289961 7.56121734 11.11056130 13.99253428 0.58820987 0.65916889 3.32635263 5.68871130 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 93165 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 93176 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 93176 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 93176 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 93232 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 93232 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 93232 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 93272 maximum and minimum number of plane-waves per node : 93272 93165 maximum number of plane-waves: 93272 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 9305726. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 48543. kBytes fftplans : 42629. kBytes grid : 109960. kBytes one-center: 1462. kBytes wavefun : 9073132. kBytes initial charge density was supplied: number of electron 1477.9999967 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2118 Maximum index for augmentation-charges 375 (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 : 46976 total energy-change (2. order) : 0.4136773E+04 (-0.4668348E+05) number of electron 1477.9999967 magnetization augmentation part 1477.9999967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.73355051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02137565 PAW double counting = 133504.84786261 -133771.38530116 entropy T*S EENTRO = -0.00117771 eigenvalues EBANDS = -4602.30087458 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4136.77299489 eV energy without entropy = 4136.77417260 energy(sigma->0) = 4136.77358374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 56624 total energy-change (2. order) :-0.7083136E+04 (-0.6679111E+04) number of electron 1477.9999967 magnetization augmentation part 1477.9999967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.73355051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02137565 PAW double counting = 133504.84786261 -133771.38530116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -11685.43798763 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2946.36294045 eV energy without entropy = -2946.36294045 energy(sigma->0) = -2946.36294045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 55296 total energy-change (2. order) :-0.3207770E+03 (-0.3147979E+03) number of electron 1477.9999967 magnetization augmentation part 1477.9999967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.73355051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02137565 PAW double counting = 133504.84786261 -133771.38530116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12006.21497185 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3267.13992467 eV energy without entropy = -3267.13992467 energy(sigma->0) = -3267.13992467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 54648 total energy-change (2. order) :-0.2552299E+01 (-0.2551237E+01) number of electron 1477.9999967 magnetization augmentation part 1477.9999967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.73355051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02137565 PAW double counting = 133504.84786261 -133771.38530116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12008.76727106 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.69222388 eV energy without entropy = -3269.69222388 energy(sigma->0) = -3269.69222388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 55176 total energy-change (2. order) :-0.1749403E-01 (-0.1749364E-01) number of electron 1477.9999967 magnetization augmentation part 1477.9999967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.73355051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02137565 PAW double counting = 133504.84786261 -133771.38530116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12008.78476509 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.70971791 eV energy without entropy = -3269.70971791 energy(sigma->0) = -3269.70971791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 54912 total energy-change (2. order) :-0.1862244E-03 (-0.1862225E-03) number of electron 1477.9999967 magnetization augmentation part 1477.9999967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.73355051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02137565 PAW double counting = 133504.84786261 -133771.38530116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12008.78495132 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.70990414 eV energy without entropy = -3269.70990414 energy(sigma->0) = -3269.70990414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 49376 total energy-change (2. order) :-0.2527231E-05 (-0.2527239E-05) number of electron 1477.9999967 magnetization augmentation part 1477.9999967 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1961.49803553 Ewald energy TEWEN = -15901.53977310 -Hartree energ DENC = -41141.73355051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5272.02137565 PAW double counting = 133504.84786261 -133771.38530116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -12008.78495385 atomic energy EATOM = 58815.36639816 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3269.70990666 eV energy without entropy = -3269.70990666 energy(sigma->0) = -3269.70990666 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7215 0.7089 (the norm of the test charge is 1.0000) 1 -55.2631 2 -53.9943 3 -53.9340 4 -54.0688 5 -54.0585 6 -55.4052 7 -55.2124 8 -53.8098 9 -53.7508 10 -53.7264 11 -53.5766 12 -53.8064 13 -54.2358 14 -54.1316 15 -53.9961 16 -54.0382 17 -53.8436 18 -53.9209 19 -55.4789 20 -55.7447 21 -54.2917 22 -54.2169 23 -54.2052 24 -54.2388 25 -55.4257 26 -53.2341 27 -53.0595 28 -54.8431 29 -54.8289 30 -54.7491 31 -54.6567 32 -54.6297 33 -55.0037 34 -56.9805 35 -56.9279 36 -55.0698 37 -54.8197 38 -54.9714 39 -54.6657 40 -54.7503 41 -54.9754 42 -57.2786 43 -57.1921 44 -55.1927 45 -54.0528 46 -53.9083 47 -53.9843 48 -53.9459 49 -55.4697 50 -55.3223 51 -53.9251 52 -53.9689 53 -53.6318 54 -53.8130 55 -54.2113 56 -54.5944 57 -54.2001 58 -53.9024 59 -53.8655 60 -53.9436 61 -53.8594 62 -55.4760 63 -55.4367 64 -54.0679 65 -54.0001 66 -53.8429 67 -53.8988 68 -55.2047 69 -53.4210 70 -53.6817 71 -54.8344 72 -55.0115 73 -54.9289 74 -54.6301 75 -54.7036 76 -55.2038 77 -57.0324 78 -57.2036 79 -55.2026 80 -54.9155 81 -55.0357 82 -54.6739 83 -54.6738 84 -54.8609 85 -56.9670 86 -57.2071 87 -55.2614 88 -54.0848 89 -54.0499 90 -53.8691 91 -53.9622 92 -55.4356 93 -55.4109 94 -53.8571 95 -53.8537 96 -53.9472 97 -53.9352 98 -54.2069 99 -54.5364 100 -54.2168 101 -53.9671 102 -53.9632 103 -53.8198 104 -53.7570 105 -55.4591 106 -55.4221 107 -53.8394 108 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-0.061386 0.020017 1.05605 8.39093 5.35182 0.031224 -0.002196 -0.018192 16.68228 7.26627 3.84412 0.034699 0.066088 0.226061 13.58326 8.04340 6.65005 -0.069220 0.162775 0.076730 15.13553 9.26341 8.08995 0.068213 -0.103621 -0.069897 3.46688 12.68592 5.78940 -0.023842 0.008428 -0.031686 2.01065 10.76752 5.58176 -0.084111 0.002056 -0.034789 0.78078 11.26228 9.65709 -0.007185 0.000395 0.043978 2.23956 13.23976 9.87790 0.004581 0.017610 0.065763 14.12524 9.72517 3.36246 0.049657 0.046093 -0.002423 13.59979 8.73173 1.97737 -0.017362 0.009318 0.178685 15.26441 8.62337 2.54330 -0.000444 0.064147 -0.025717 12.36260 8.38010 5.33886 0.087746 0.117556 0.032771 11.88105 6.91332 4.49395 -0.051539 0.020897 0.223726 11.86568 8.46144 3.65108 -0.007217 0.017694 0.176589 2.67722 15.07494 14.42551 0.130946 0.213660 -0.034263 1.55297 10.39077 15.74783 0.019166 0.021938 0.050306 3.18537 11.73780 17.10989 0.053178 -0.049882 0.043126 4.73708 15.48971 15.07591 0.071689 -0.042809 -0.108403 3.64131 13.20142 1.35196 -0.061666 -0.044320 -0.025241 5.08987 14.61428 2.75842 0.000609 0.013851 0.019604 11.59941 6.24056 16.31167 -0.032187 0.013226 0.023017 10.36638 4.70716 14.83371 0.029283 -0.016615 -0.011571 13.41111 5.27159 11.82118 0.042717 -0.049488 0.008599 14.62178 6.77420 13.30723 0.073078 0.001609 -0.040159 0.10196 7.52280 1.21633 -0.022062 0.066471 -0.062453 15.56847 6.38144 0.07249 0.117345 -0.000428 -0.079380 14.57814 10.02271 15.28151 0.028962 -0.061626 0.092847 16.13971 11.27238 16.64718 0.065735 -0.062040 0.047461 1.54888 13.46307 4.89958 -0.052645 -0.005322 -0.038247 0.82535 11.35252 4.11797 -0.023496 0.038078 -0.047951 0.47998 12.87219 0.10357 -0.021532 -0.037863 0.013001 1.18756 15.03171 0.93208 -0.004905 -0.020008 -0.061185 2.47822 17.07541 7.62895 -0.012517 0.028350 0.017552 1.40568 15.64040 5.96367 -0.031918 0.003159 0.057118 4.36274 16.80516 3.11925 0.026503 0.101508 -0.030012 5.42474 1.04268 4.74000 0.066427 -0.002073 0.015419 1.40254 9.60634 3.48747 -0.038233 -0.015375 0.080540 0.33513 8.45171 2.71416 0.095618 -0.088378 0.016587 16.88841 9.89380 3.45281 -0.086509 -0.071733 0.044658 2.83938 10.26481 1.82740 0.060634 -0.012171 0.008454 2.38490 10.07283 0.11956 -0.031443 -0.018885 -0.012341 2.19807 8.72509 1.21245 -0.014387 -0.083619 0.060817 6.10375 16.98552 10.54189 0.002754 0.038640 0.040502 7.29001 15.59248 5.87388 0.133701 0.032708 0.034302 8.90888 16.90732 7.21408 -0.185153 0.038415 0.090210 8.01378 1.00321 11.65371 -0.033743 -0.084432 0.026634 9.27278 1.47123 7.50483 -0.008209 0.009803 0.143055 11.00149 3.08556 8.20431 -0.110096 0.034915 -0.117082 14.46886 11.65764 12.26412 0.042761 0.028202 -0.082872 12.88709 10.04037 11.30744 -0.013768 -0.057801 -0.090800 10.99143 9.71993 15.16175 -0.047368 0.082887 0.029541 12.55051 11.34300 16.07810 -0.033140 0.104565 0.114828 16.52567 16.33659 13.89900 0.064997 -0.072865 0.139772 15.35593 14.35835 13.23115 0.012544 0.060670 -0.038995 14.77256 13.30553 0.10973 0.078307 0.021089 -0.116602 15.92613 15.35281 0.80332 0.042097 -0.086228 0.024326 4.03519 0.67920 1.55448 -0.011849 0.009424 -0.029042 2.51537 16.57941 0.29396 -0.094909 0.122049 -0.010349 16.76061 2.40856 0.73506 -0.007285 0.007460 0.071500 1.05525 3.73705 1.96570 0.052147 -0.014142 0.051515 7.98536 3.61379 3.83131 -0.113392 -0.087324 0.124600 6.11195 2.27112 3.04148 0.029458 -0.061005 -0.097766 3.69050 5.80519 2.83287 0.114366 -0.011780 -0.131607 5.56942 7.15867 3.59186 0.015029 -0.091025 0.177587 1.41756 1.34523 15.26571 -0.000881 0.049826 0.007839 0.39829 0.42397 14.19294 -0.004183 0.021269 -0.014334 1.65608 16.85028 15.13566 -0.020363 -0.030724 0.039522 16.19837 2.18374 16.07694 0.107587 0.075836 -0.019444 15.21429 0.98469 16.96483 -0.036116 0.081140 0.064682 15.41161 0.84806 15.22499 -0.038263 0.031621 -0.090587 7.82900 4.20784 8.28918 -0.004312 0.058445 -0.019721 3.81739 3.09436 11.09323 -0.079362 0.128394 -0.001634 5.31376 4.90188 11.78005 0.090956 -0.055557 -0.022774 9.00037 6.50425 9.40361 0.051448 -0.035234 -0.069008 6.91566 4.72926 12.78327 0.002269 0.032769 -0.094012 7.88674 6.42792 14.28650 -0.055076 -0.098520 -0.104139 15.59096 16.63981 12.12161 0.027191 0.068126 -0.047947 14.43290 14.84253 11.04364 -0.017889 -0.055263 -0.057133 0.19831 14.74540 7.97105 0.210990 -0.043077 0.058708 1.48335 16.50138 9.18487 -0.045201 0.063847 0.006126 1.80722 4.22429 13.59339 0.088370 -0.008322 0.053813 0.37089 3.03254 12.10621 0.036917 -0.093114 -0.030716 3.04563 16.91280 12.05671 0.048439 -0.007321 0.093567 4.48620 0.82753 13.67998 -0.075238 0.081625 -0.003459 5.31775 6.94574 0.36156 -0.027670 0.075445 -0.080117 3.59280 5.66348 16.54849 -0.002761 0.023648 -0.084949 6.55297 3.24904 14.54402 0.024505 -0.056806 -0.050267 8.29976 4.60457 15.56248 -0.108530 0.020265 0.015412 6.49172 10.62439 1.45533 0.001238 -0.107106 -0.015362 6.18442 8.66460 0.01425 0.026369 -0.037517 0.124143 10.05810 7.21122 1.18813 -0.050249 -0.052841 0.038846 10.42540 9.27023 2.53115 -0.017639 -0.026963 -0.062565 2.87293 3.83978 17.09053 0.017189 0.012269 0.012817 1.84442 2.82627 16.10658 -0.009265 -0.031466 -0.051961 2.08481 4.51781 15.65955 0.013359 0.017873 -0.081866 4.83325 2.44171 16.99412 -0.053336 -0.090079 -0.011573 5.45259 1.77258 15.49022 -0.036910 -0.052797 -0.102959 3.90313 1.18432 16.13628 -0.120778 -0.021440 -0.051598 9.42476 10.03549 5.83202 0.027121 0.016603 0.034468 11.14062 5.68317 7.57390 -0.175198 0.086006 -0.013727 12.08155 7.76451 8.38977 0.177646 0.079414 -0.193159 11.80718 10.81283 9.24914 -0.006618 0.018704 0.097023 12.35641 10.31794 4.99965 0.104377 -0.126067 0.328853 14.51151 11.52931 5.11404 -0.167054 0.011753 -0.072682 15.57653 2.65754 11.76648 0.036671 -0.005938 0.077611 14.52346 1.22892 10.06172 -0.036675 0.040720 0.021018 15.04394 4.37918 7.15499 -0.000364 0.023803 0.081831 16.14482 5.78841 8.85272 0.030799 -0.094786 0.022302 3.18428 6.55913 10.01049 -0.037991 -0.030478 0.079229 1.17502 5.22324 9.68903 0.092993 -0.014405 0.067347 17.08131 6.35243 13.62845 0.056886 0.024368 -0.068610 1.86069 7.74072 13.94028 -0.027568 0.026394 -0.018867 7.35905 9.62578 14.68906 -0.143926 0.017989 -0.030048 5.95184 7.96695 13.62060 -0.044505 0.104006 0.007874 3.03319 10.98088 12.67377 -0.034365 0.022123 -0.039699 4.43289 12.65446 13.74497 0.010535 -0.079799 -0.017005 10.36381 11.45105 0.02560 -0.088360 0.078403 -0.019291 8.49492 10.68707 15.94723 0.008878 0.006641 0.003833 7.48633 14.76869 15.02200 0.053049 0.026308 0.040374 9.33889 15.56580 16.44374 0.010478 -0.114810 -0.031143 5.77841 8.68821 11.08698 0.015985 0.036412 -0.092754 4.76326 7.72977 10.02323 -0.003410 -0.070477 0.034588 5.42355 7.02870 11.52105 -0.056915 -0.077618 0.072443 3.60657 10.20904 10.53997 -0.033952 0.034827 0.004288 2.08972 9.79157 11.39193 -0.092842 -0.016917 -0.053700 2.62868 8.82027 10.02154 0.040596 0.053986 -0.007145 11.42224 13.45215 5.20844 0.103157 0.020127 0.020376 7.91054 15.26978 2.15127 -0.060556 -0.039767 0.239372 9.20647 16.84328 3.63599 0.062935 -0.042549 -0.158176 12.20585 15.40848 6.70445 -0.065775 -0.007021 0.159547 11.14323 0.12225 3.01174 -0.208929 0.089678 0.118112 12.15046 2.28011 3.79813 -0.087893 -0.094965 0.089447 2.76037 7.27860 4.48450 0.091194 -0.017015 -0.046320 0.98622 5.58874 4.20617 0.008962 -0.028105 -0.000662 2.33739 3.58529 7.76739 0.004843 0.013539 0.037649 4.17709 5.24852 7.98942 -0.157211 0.011322 -0.041329 4.58069 11.32791 7.75524 0.030840 0.080050 -0.002892 3.67288 9.47531 6.43731 -0.004019 0.054657 -0.007130 6.72042 6.88708 7.95473 0.122721 0.036263 -0.066546 7.72887 8.79229 9.21809 0.004703 0.035742 -0.050439 9.82105 11.85191 12.94885 -0.079525 -0.006129 -0.057404 7.74081 10.87651 12.01774 0.021807 0.055966 -0.042842 9.02556 12.00349 8.06925 0.080112 0.020110 -0.000970 10.94743 13.19392 9.01604 0.009764 -0.095449 0.179538 12.60396 0.44757 12.08462 -0.108555 -0.060159 -0.010488 12.14413 15.74480 10.63645 -0.065348 -0.103143 0.055992 11.15703 13.39125 14.10229 0.038110 0.057478 0.077606 11.65186 15.34684 15.56047 -0.040902 0.093753 0.019244 7.16005 13.54255 9.23414 -0.113797 0.060965 -0.049254 5.67099 13.02234 8.42125 0.013789 -0.144762 -0.041045 7.24712 12.74588 7.65639 -0.100664 -0.116213 -0.006204 6.00817 12.45129 11.22547 0.151416 -0.021803 -0.097949 5.65502 10.71143 11.15515 0.035877 0.069475 0.070074 4.74940 11.84770 10.14784 0.013856 -0.045065 -0.065652 13.32808 0.09359 2.03448 0.053909 0.024838 -0.062743 14.17588 12.50872 3.06704 0.128352 -0.067398 -0.071063 15.72103 14.23259 3.90935 -0.022919 0.066411 0.061423 15.49869 1.41565 2.66049 0.094159 -0.035534 -0.040929 15.51789 15.43745 5.55968 -0.015478 -0.058532 -0.053247 16.83355 16.80022 7.12190 -0.064787 -0.028361 -0.033210 17.01388 12.35569 11.44745 0.049412 0.011887 0.129599 12.38689 0.25654 14.55873 -0.001607 0.155982 0.099491 12.18485 2.77568 1.23868 0.222899 0.148428 0.019084 0.39171 9.74566 7.69021 0.052558 0.108888 -0.094860 1.16187 14.57634 11.98596 0.062875 -0.249573 0.130885 17.09944 10.31398 13.19902 0.300686 0.597084 0.065695 7.01591 0.10334 15.42615 -0.053081 -0.141271 0.424808 6.74898 17.19369 2.81378 -0.136567 -0.063713 -0.376238 13.66481 7.64830 15.75636 -0.042693 -0.051312 0.104662 2.11668 15.65042 3.22817 0.119643 0.028118 0.175822 3.79589 14.88430 10.22569 -0.006233 0.051187 0.052369 4.92614 14.10077 5.77788 -0.108233 0.006491 -0.029944 9.39579 2.99362 13.61896 0.066947 -0.135585 0.025787 11.98976 4.80906 10.24847 0.074083 0.003433 -0.057513 14.65546 12.34773 14.83501 -0.073333 -0.035063 0.095884 3.48990 3.19651 2.72617 -0.131903 0.062002 -0.000300 6.52770 2.34029 6.19729 0.501581 -0.059619 -0.676471 3.15583 1.10693 9.13244 -0.368213 -0.309860 0.281789 11.37370 8.50495 10.43599 0.190397 0.118784 -0.324719 9.52362 8.52728 14.68763 -0.077324 0.069711 0.182378 0.43410 0.62439 11.42140 -0.004829 0.136924 -0.172266 8.05203 6.57949 17.09825 0.025438 -0.033617 0.079481 7.37558 8.44214 4.28033 -0.201617 0.189734 0.049418 9.22361 4.38303 5.57445 -0.042130 -0.270571 0.021582 13.06592 13.91797 9.65861 -0.008587 -0.203638 -0.041212 16.17522 13.41239 6.59834 0.417505 0.011480 -0.129794 16.38528 5.04647 11.53055 0.047506 0.083777 0.043971 6.69065 12.44447 14.65202 0.013716 0.059688 0.042983 10.55780 10.77035 4.09435 -0.002900 -0.022648 -0.005723 7.23064 12.63643 1.49904 -0.221667 0.063262 0.051379 14.10859 17.02820 8.43345 0.028150 -0.008247 0.101296 13.11857 3.73241 6.19847 0.031978 0.114313 -0.062639 4.77401 7.09189 6.18455 0.063767 0.018633 -0.007774 11.60245 13.26203 11.57099 -0.068982 -0.062852 -0.027619 11.02904 16.34929 0.39117 -0.128831 0.088843 -0.025320 11.71936 11.92373 1.55963 0.053752 -0.433138 -0.035251 16.92881 4.01649 3.66627 -0.037784 0.165971 -0.352991 0.88800 2.07007 7.67963 0.087423 -0.023388 0.299616 0.27178 12.44525 12.33098 0.000048 -0.001943 0.057971 7.23378 0.29589 0.53132 0.205854 0.186179 -0.062482 3.93103 14.26683 7.94233 0.057740 -0.082451 -0.202452 11.04595 4.00944 12.26378 0.013735 0.005462 -0.045637 4.60529 1.50623 7.30957 -0.054477 -0.048496 -0.074503 10.78290 8.81010 12.68078 -0.038006 0.003308 0.235599 7.96566 6.20053 4.69217 -0.005749 -0.212438 0.061055 15.16148 13.52783 8.73395 0.079057 0.084952 -0.187318 8.68894 11.29616 2.78394 0.081579 0.064569 -0.127159 13.90262 1.97290 7.56122 0.163111 -0.047535 0.064041 11.11056 13.99253 0.58821 -0.009783 -0.002480 0.119748 0.65917 3.32635 5.68871 0.008471 0.207959 -0.162635 ----------------------------------------------------------------------------------- total drift: 0.006404 0.010556 -0.046284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3269.7099066637 eV energy without entropy= -3269.7099066637 energy(sigma->0) = -3269.70990666 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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) -------------------------------------------------------------------------------------- 299.244 0.000 9.706 0.001 5.493 0.000 9.706 -0.001 304.283 0.000 4.013 0.003 5.493 -0.000 4.013 -0.003 304.271 0.000 -------------------------------------------------------------------------------------- sumrule: sum of plasma frequencies squared should yield (valence only): 397.455 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 0.20802 0.00575 0.00663 0.00527 0.00358 0.00208 0.00260 0.41604 0.01194 0.01377 0.01092 0.00764 0.00480 0.00540 0.62406 0.01915 0.02217 0.01746 0.01244 0.00799 0.00881 0.83208 0.02848 0.03322 0.02585 0.01880 0.01224 0.01350 1.04010 0.04276 0.05115 0.03866 0.02873 0.01902 0.02135 1.24812 0.07583 0.10146 0.06848 0.05193 0.03552 0.04198 1.45614 0.18212 0.21417 0.16587 0.11380 0.07766 0.10799 1.66416 0.26039 0.27731 0.26450 0.19860 0.15628 0.17280 1.87218 0.40243 0.47665 0.31719 0.34992 0.21543 0.21346 2.08020 0.48439 0.49756 0.34449 0.37581 0.22058 0.23818 2.28822 0.78502 0.88952 0.58770 0.66515 0.48353 0.48373 2.49624 1.37944 1.56191 0.93200 1.25770 0.91587 0.86842 2.70426 1.47731 1.72564 1.18558 1.32746 1.01492 0.96375 2.91229 1.65777 1.97244 1.47117 1.38432 1.14438 1.08680 3.12031 1.95858 2.28855 1.52847 1.57647 0.98214 1.02528 3.32833 1.87971 2.32965 1.66195 1.34090 0.42153 0.59933 3.53635 2.10747 2.35470 2.10504 1.08848 0.36492 0.54384 3.74437 2.84812 2.95371 2.64774 1.46381 0.82778 1.08127 3.95239 2.75615 3.16761 2.99284 1.28069 0.66281 0.76198 4.16041 2.44911 3.01388 3.10963 0.93752 0.37636 0.45705 4.36843 2.63439 2.93039 3.26308 0.89024 0.44437 0.45225 4.57645 2.83534 3.16641 3.15739 0.85868 0.57610 0.70899 4.78447 3.03896 3.71937 3.25668 1.18949 0.78965 0.72498 4.99249 3.08145 4.02668 3.26595 1.43999 0.70781 0.75511 5.20051 2.28919 2.67396 2.56112 0.73872 0.38852 0.38261 5.40853 1.54115 1.70665 1.90820 0.29810 0.21537 0.19028 5.61655 1.06530 1.20033 1.33870 0.16676 0.04328 0.12340 5.82457 0.78556 0.95336 1.00564 0.13068 -0.03105 0.07898 6.03259 0.68774 0.80531 0.90486 0.08771 -0.04212 0.03326 6.24061 0.66882 0.75139 0.88949 0.05514 -0.04999 -0.00637 6.44863 0.64695 0.73336 0.87068 0.02622 -0.04378 -0.01439 6.65665 0.66702 0.77137 0.89510 0.00070 -0.04865 -0.02763 6.86467 0.70721 0.84551 0.97576 -0.00799 -0.10135 -0.04000 7.07269 0.69970 0.84146 0.97284 -0.00409 -0.13455 -0.06296 7.28071 0.72670 0.85303 1.05565 -0.01468 -0.17577 -0.09975 7.48873 0.73580 0.83775 1.04245 -0.04109 -0.17519 -0.09834 7.69675 0.72547 0.82454 0.92468 -0.04259 -0.12170 -0.03653 7.90477 0.72566 0.80720 0.87325 -0.01670 -0.07001 -0.00662 8.11279 0.76369 0.82411 0.83613 -0.00012 -0.03084 0.01667 8.32082 0.82293 0.88075 0.85042 0.00204 -0.01740 0.02248 8.52884 0.87757 0.92187 0.89527 -0.00671 -0.01058 0.02498 8.73686 0.95093 0.97600 0.95763 -0.00212 -0.01349 0.02331 8.94488 1.01471 1.03148 1.02354 0.00012 -0.01318 0.01296 9.15290 1.10026 1.11524 1.09126 0.00566 -0.00935 0.00044 9.36092 1.19272 1.20728 1.20698 -0.00699 -0.00889 -0.00518 9.56894 1.29839 1.31322 1.33431 -0.03089 -0.01629 -0.01987 9.77696 1.42291 1.44422 1.46679 -0.03971 -0.03146 -0.04328 9.98498 1.56613 1.61022 1.63248 -0.08666 -0.05231 -0.05294 10.19300 1.76399 1.72071 1.82133 -0.11077 -0.08574 -0.07768 10.40102 1.92055 1.83168 1.97866 -0.11271 -0.10359 -0.08812 10.60904 2.07135 1.97440 2.13099 -0.10133 -0.08151 -0.09276 10.81706 2.21868 2.13888 2.24910 -0.06547 -0.03738 -0.09212 11.02508 2.34852 2.29318 2.31176 -0.04207 -0.02949 -0.02083 11.23310 2.41204 2.38283 2.39956 0.00442 -0.01628 0.01155 11.44112 2.48703 2.45684 2.46670 0.06365 0.02418 0.03508 11.64914 2.53644 2.51627 2.51723 0.11043 0.02842 0.01871 11.85716 2.54818 2.55530 2.53484 0.16443 0.03769 0.03562 12.06518 2.55810 2.60710 2.53843 0.18560 0.06501 0.05754 12.27320 2.59092 2.61471 2.51919 0.17081 0.08216 0.07631 12.48122 2.57921 2.57607 2.52440 0.18783 0.09893 0.09321 12.68924 2.56377 2.58386 2.54368 0.18811 0.11137 0.11296 12.89726 2.56165 2.60098 2.57058 0.13441 0.10792 0.12884 13.10528 2.67667 2.68833 2.61651 0.04099 0.08199 0.11061 13.31330 2.83177 2.76763 2.67352 -0.05481 0.05230 0.07273 13.52132 2.80039 2.70679 2.66746 -0.00361 0.05727 0.03726 13.72935 2.68357 2.66634 2.63431 0.05395 0.05093 0.05041 13.93737 2.58224 2.63604 2.55246 0.04928 0.07123 0.08068 14.14539 2.56023 2.61747 2.49033 0.02190 0.09544 0.07808 14.35341 2.45747 2.52343 2.36672 0.06898 0.10409 0.10015 14.56143 2.36177 2.42655 2.26633 0.13680 0.12638 0.12332 14.76945 2.22294 2.29293 2.18236 0.19852 0.13767 0.12351 14.97747 2.09541 2.18857 2.09615 0.22329 0.14770 0.12640 15.18549 2.00210 2.10921 2.04406 0.23929 0.14318 0.12967 15.39351 1.90695 2.03197 1.99819 0.22716 0.12468 0.12771 15.60153 1.83269 1.94184 1.93937 0.21545 0.10613 0.11609 15.80955 1.74902 1.85284 1.88201 0.19941 0.08258 0.12137 16.01757 1.66826 1.77644 1.82566 0.19453 0.06995 0.11829 16.22559 1.60114 1.69908 1.75682 0.17680 0.05775 0.11193 16.43361 1.52970 1.62108 1.68223 0.16564 0.04484 0.09662 16.64163 1.45032 1.53630 1.58904 0.15838 0.03307 0.07178 16.84965 1.37177 1.44881 1.50262 0.15451 0.03381 0.06250 17.05767 1.29684 1.37072 1.42250 0.14551 0.03000 0.05558 17.26569 1.22342 1.29563 1.34810 0.13435 0.02703 0.05026 17.47371 1.17147 1.23729 1.27536 0.12372 0.02707 0.04881 17.68173 1.12333 1.18958 1.21661 0.12170 0.03665 0.05406 17.88975 1.07928 1.14293 1.16068 0.11658 0.03970 0.05174 18.09777 1.03725 1.09448 1.11115 0.11409 0.04443 0.05672 18.30579 1.00094 1.04333 1.06643 0.10305 0.04367 0.05398 18.51381 0.96677 1.00169 1.02919 0.09547 0.03715 0.05137 18.72183 0.93297 0.96329 0.99102 0.09298 0.03879 0.04955 18.92985 0.90503 0.92557 0.95413 0.08557 0.03856 0.04519 19.13788 0.86848 0.88766 0.92067 0.07062 0.03267 0.03826 19.34590 0.83099 0.84908 0.88378 0.05579 0.02156 0.03068 19.55392 0.79811 0.81945 0.84325 0.04434 0.01662 0.02034 19.76194 0.76364 0.78931 0.81051 0.03159 0.01355 0.01159 19.96996 0.73788 0.75810 0.78083 0.02062 0.00741 0.00772 20.17798 0.71363 0.73079 0.75746 0.01273 0.00075 0.00374 20.38600 0.69384 0.70859 0.73508 0.00269 -0.00151 0.00141 20.59402 0.67475 0.68614 0.70940 -0.00637 -0.00879 -0.00407 20.80204 0.65609 0.66787 0.68648 -0.01356 -0.01117 -0.00960 21.01006 0.64109 0.65323 0.67092 -0.01761 -0.01342 -0.01320 21.21808 0.62807 0.63470 0.65409 -0.02233 -0.01849 -0.01826 21.42610 0.61116 0.61566 0.63278 -0.02409 -0.02244 -0.02010 21.63412 0.59551 0.59688 0.61924 -0.02759 -0.02708 -0.02014 21.84214 0.58141 0.57913 0.60364 -0.02989 -0.03093 -0.02384 22.05016 0.56452 0.56421 0.58560 -0.03146 -0.03431 -0.02421 22.25818 0.54812 0.54905 0.56776 -0.03141 -0.03306 -0.02244 22.46620 0.53609 0.53567 0.55051 -0.03154 -0.03149 -0.02259 22.67422 0.52187 0.52210 0.53675 -0.03278 -0.02949 -0.02237 22.88224 0.51311 0.50703 0.52358 -0.03397 -0.02728 -0.02334 23.09026 0.50287 0.49413 0.51145 -0.03302 -0.02497 -0.02383 23.29828 0.49426 0.48294 0.49667 -0.03344 -0.02224 -0.02365 23.50630 0.48758 0.47359 0.48268 -0.03134 -0.01932 -0.02368 23.71432 0.47853 0.46369 0.47264 -0.02970 -0.01707 -0.02390 23.92234 0.46900 0.45502 0.46225 -0.03060 -0.01520 -0.02379 24.13036 0.46145 0.44286 0.45201 -0.02853 -0.01485 -0.02393 24.33838 0.45147 0.43215 0.43970 -0.02771 -0.01533 -0.02309 24.54641 0.43971 0.42236 0.42648 -0.02934 -0.01570 -0.01943 24.75443 0.42880 0.41271 0.41355 -0.03256 -0.01500 -0.01965 24.96245 0.42146 0.40270 0.40247 -0.03491 -0.01602 -0.02168 25.17047 0.41106 0.39392 0.39112 -0.03705 -0.01662 -0.02236 25.37849 0.40349 0.38265 0.38187 -0.03782 -0.01701 -0.02205 25.58651 0.39482 0.37219 0.37256 -0.04003 -0.01899 -0.02214 25.79453 0.38537 0.36278 0.36376 -0.04020 -0.02011 -0.02308 26.00255 0.37648 0.35408 0.35404 -0.04202 -0.02052 -0.02315 26.21057 0.36553 0.34496 0.34522 -0.04390 -0.02079 -0.02366 26.41859 0.35873 0.33679 0.33617 -0.04583 -0.02128 -0.02516 26.62661 0.35055 0.32947 0.32600 -0.04762 -0.02070 -0.02546 26.83463 0.34230 0.32173 0.31640 -0.05021 -0.02122 -0.02588 27.04265 0.33277 0.31330 0.30756 -0.05112 -0.02159 -0.02706 27.25067 0.32422 0.30548 0.29954 -0.05139 -0.02192 -0.02802 27.45869 0.31725 0.29723 0.29299 -0.05207 -0.02167 -0.03054 27.66671 0.30963 0.29021 0.28878 -0.05385 -0.02270 -0.03124 27.87473 0.30239 0.28419 0.28474 -0.05379 -0.02341 -0.03161 28.08275 0.29625 0.27702 0.27863 -0.05421 -0.02455 -0.03067 28.29077 0.28960 0.27051 0.27141 -0.05432 -0.02446 -0.02929 28.49879 0.28254 0.26564 0.26646 -0.05339 -0.02398 -0.03013 28.70681 0.27733 0.26071 0.26130 -0.05305 -0.02385 -0.03013 28.91483 0.27393 0.25430 0.25440 -0.05281 -0.02324 -0.02953 29.12285 0.26898 0.24755 0.24900 -0.05212 -0.02236 -0.02971 29.33087 0.26434 0.24253 0.24355 -0.05176 -0.02246 -0.02870 29.53889 0.25844 0.23824 0.23798 -0.05130 -0.02229 -0.02750 29.74691 0.25218 0.23381 0.23328 -0.05072 -0.02273 -0.02724 29.95494 0.24621 0.22808 0.22748 -0.04936 -0.02292 -0.02632 30.16296 0.24194 0.22265 0.22177 -0.04857 -0.02184 -0.02591 30.37098 0.23621 0.21607 0.21516 -0.04669 -0.02121 -0.02579 30.57900 0.22851 0.21012 0.20861 -0.04450 -0.02050 -0.02471 30.78702 0.22128 0.20350 0.20182 -0.04207 -0.01933 -0.02513 30.99504 0.21332 0.19599 0.19555 -0.04005 -0.01821 -0.02495 31.20306 0.20648 0.18969 0.19046 -0.03909 -0.01733 -0.02430 31.41108 0.19966 0.18400 0.18445 -0.03742 -0.01690 -0.02267 31.61910 0.19257 0.17770 0.17800 -0.03528 -0.01625 -0.02152 31.82712 0.18595 0.17196 0.17199 -0.03359 -0.01608 -0.02025 32.03514 0.17957 0.16545 0.16582 -0.03220 -0.01485 -0.01946 32.24316 0.17270 0.15935 0.15999 -0.03050 -0.01399 -0.01825 32.45118 0.16681 0.15312 0.15352 -0.02824 -0.01264 -0.01703 32.65920 0.16124 0.14817 0.14780 -0.02698 -0.01204 -0.01558 32.86722 0.15569 0.14195 0.14163 -0.02533 -0.01133 -0.01424 33.07524 0.14882 0.13620 0.13599 -0.02293 -0.01006 -0.01317 33.28326 0.14223 0.13071 0.13054 -0.02097 -0.00888 -0.01171 33.49128 0.13627 0.12574 0.12527 -0.01933 -0.00834 -0.01081 33.69930 0.13006 0.12031 0.12011 -0.01729 -0.00770 -0.00997 33.90732 0.12332 0.11524 0.11424 -0.01613 -0.00685 -0.00912 34.11534 0.11638 0.11010 0.10920 -0.01453 -0.00603 -0.00746 34.32336 0.11002 0.10454 0.10358 -0.01265 -0.00549 -0.00622 34.53138 0.10377 0.09875 0.09847 -0.01056 -0.00483 -0.00552 34.73940 0.09725 0.09323 0.09290 -0.00883 -0.00415 -0.00479 34.94742 0.09177 0.08813 0.08737 -0.00751 -0.00301 -0.00377 35.15544 0.08664 0.08338 0.08225 -0.00594 -0.00234 -0.00315 35.36347 0.08124 0.07866 0.07663 -0.00471 -0.00179 -0.00238 35.57149 0.07618 0.07387 0.07170 -0.00371 -0.00101 -0.00205 35.77951 0.07165 0.06981 0.06753 -0.00251 -0.00039 -0.00122 35.98753 0.06715 0.06596 0.06451 -0.00155 0.00005 -0.00122 36.19555 0.06384 0.06269 0.06183 -0.00127 0.00034 -0.00048 36.40357 0.06066 0.05970 0.05865 -0.00065 0.00052 -0.00040 36.61159 0.05759 0.05711 0.05585 -0.00016 0.00054 -0.00014 36.81961 0.05530 0.05476 0.05367 0.00015 0.00044 -0.00033 37.02763 0.05322 0.05258 0.05129 0.00026 0.00055 0.00003 37.23565 0.05103 0.05030 0.05002 0.00004 0.00019 0.00010 37.44367 0.04907 0.04857 0.04831 0.00012 0.00012 0.00018 37.65169 0.04708 0.04670 0.04659 0.00004 0.00032 0.00021 37.85971 0.04546 0.04536 0.04538 -0.00001 0.00045 0.00024 38.06773 0.04404 0.04365 0.04396 0.00018 0.00049 0.00026 38.27575 0.04223 0.04232 0.04235 0.00025 0.00050 0.00026 38.48377 0.04092 0.04120 0.04100 0.00017 0.00035 0.00009 38.69179 0.03954 0.03992 0.03964 0.00015 0.00033 0.00005 38.89981 0.03763 0.03813 0.03807 0.00007 0.00003 -0.00012 39.10783 0.03592 0.03618 0.03662 0.00008 -0.00005 -0.00012 39.31585 0.03393 0.03449 0.03480 0.00022 -0.00013 -0.00033 39.52387 0.03226 0.03286 0.03283 0.00027 -0.00039 -0.00034 39.73189 0.03081 0.03117 0.03144 0.00034 -0.00046 -0.00033 39.93991 0.02955 0.02995 0.03036 0.00014 -0.00051 -0.00039 40.14793 0.02816 0.02882 0.02943 0.00016 -0.00076 -0.00051 40.35595 0.02699 0.02762 0.02820 0.00011 -0.00081 -0.00043 40.56397 0.02563 0.02643 0.02703 -0.00003 -0.00093 -0.00055 40.77200 0.02459 0.02549 0.02614 -0.00004 -0.00092 -0.00044 40.98002 0.02348 0.02450 0.02502 0.00004 -0.00097 -0.00040 41.18804 0.02228 0.02334 0.02405 0.00012 -0.00101 -0.00038 41.39606 0.02113 0.02222 0.02284 0.00005 -0.00087 -0.00028 41.60408 0.01973 0.02087 0.02151 0.00000 -0.00078 -0.00015 41.81210 0.01876 0.01993 0.02041 -0.00011 -0.00080 -0.00006 42.02012 0.01804 0.01922 0.01969 -0.00016 -0.00072 -0.00006 42.22814 0.01730 0.01848 0.01891 -0.00018 -0.00071 -0.00015 42.43616 0.01643 0.01753 0.01785 -0.00024 -0.00075 -0.00025 42.64418 0.01559 0.01650 0.01697 -0.00022 -0.00080 -0.00033 42.85220 0.01472 0.01537 0.01596 -0.00023 -0.00087 -0.00030 43.06022 0.01361 0.01426 0.01470 -0.00022 -0.00074 -0.00030 43.26824 0.01252 0.01312 0.01355 -0.00017 -0.00073 -0.00024 43.47626 0.01159 0.01205 0.01257 -0.00022 -0.00065 -0.00022 43.68428 0.01085 0.01130 0.01165 -0.00034 -0.00059 -0.00028 43.89230 0.01014 0.01068 0.01092 -0.00040 -0.00059 -0.00030 44.10032 0.00955 0.01010 0.01040 -0.00040 -0.00058 -0.00032 44.30834 0.00902 0.00943 0.00974 -0.00043 -0.00059 -0.00031 44.51636 0.00849 0.00894 0.00920 -0.00038 -0.00059 -0.00032 44.72438 0.00800 0.00846 0.00871 -0.00034 -0.00059 -0.00029 44.93240 0.00763 0.00796 0.00822 -0.00035 -0.00058 -0.00032 45.14042 0.00718 0.00745 0.00775 -0.00039 -0.00051 -0.00035 45.34844 0.00690 0.00706 0.00733 -0.00039 -0.00048 -0.00036 45.55646 0.00653 0.00665 0.00693 -0.00038 -0.00047 -0.00034 45.76448 0.00613 0.00629 0.00646 -0.00035 -0.00039 -0.00031 45.97250 0.00573 0.00596 0.00601 -0.00032 -0.00032 -0.00028 46.18053 0.00538 0.00555 0.00556 -0.00031 -0.00029 -0.00029 46.38855 0.00502 0.00514 0.00516 -0.00033 -0.00023 -0.00027 46.59657 0.00475 0.00490 0.00490 -0.00037 -0.00020 -0.00024 46.80459 0.00454 0.00468 0.00462 -0.00038 -0.00023 -0.00024 47.01261 0.00435 0.00447 0.00437 -0.00037 -0.00021 -0.00025 47.22063 0.00417 0.00427 0.00422 -0.00040 -0.00023 -0.00023 47.42865 0.00410 0.00416 0.00411 -0.00040 -0.00022 -0.00027 47.63667 0.00402 0.00406 0.00401 -0.00041 -0.00023 -0.00028 47.84469 0.00400 0.00398 0.00394 -0.00041 -0.00024 -0.00027 48.05271 0.00394 0.00388 0.00394 -0.00042 -0.00022 -0.00024 48.26073 0.00389 0.00378 0.00384 -0.00041 -0.00020 -0.00022 48.46875 0.00380 0.00370 0.00369 -0.00037 -0.00017 -0.00017 48.67677 0.00361 0.00353 0.00352 -0.00036 -0.00017 -0.00013 48.88479 0.00344 0.00334 0.00339 -0.00036 -0.00017 -0.00017 49.09281 0.00326 0.00322 0.00331 -0.00034 -0.00018 -0.00017 49.30083 0.00318 0.00317 0.00325 -0.00032 -0.00021 -0.00018 49.50885 0.00314 0.00313 0.00319 -0.00028 -0.00017 -0.00018 49.71687 0.00314 0.00305 0.00318 -0.00028 -0.00017 -0.00016 49.92489 0.00306 0.00300 0.00310 -0.00028 -0.00018 -0.00011 50.13291 0.00301 0.00296 0.00300 -0.00028 -0.00017 -0.00011 50.34093 0.00289 0.00286 0.00293 -0.00027 -0.00016 -0.00013 50.54895 0.00281 0.00273 0.00284 -0.00025 -0.00019 -0.00013 50.75697 0.00258 0.00254 0.00262 -0.00022 -0.00018 -0.00012 50.96499 0.00226 0.00223 0.00233 -0.00015 -0.00014 -0.00009 51.17301 0.00184 0.00183 0.00191 -0.00011 -0.00009 -0.00006 51.38103 0.00140 0.00141 0.00143 -0.00006 -0.00005 -0.00004 51.58905 0.00110 0.00112 0.00110 -0.00003 -0.00004 -0.00002 51.79708 0.00087 0.00088 0.00088 -0.00001 -0.00002 -0.00001 52.00510 0.00074 0.00075 0.00075 -0.00001 -0.00001 -0.00000 52.21312 0.00069 0.00070 0.00070 -0.00001 -0.00000 -0.00000 52.42114 0.00067 0.00067 0.00067 -0.00000 -0.00000 -0.00000 52.62916 0.00064 0.00065 0.00065 -0.00000 -0.00000 -0.00000 52.83718 0.00063 0.00063 0.00063 -0.00000 -0.00000 -0.00000 53.04520 0.00061 0.00061 0.00062 -0.00000 -0.00000 -0.00000 53.25322 0.00060 0.00060 0.00060 0.00000 -0.00000 0.00000 53.46124 0.00058 0.00059 0.00059 0.00000 -0.00000 0.00000 53.66926 0.00057 0.00058 0.00058 0.00000 -0.00000 0.00000 53.87728 0.00056 0.00057 0.00057 0.00000 0.00000 0.00000 54.08530 0.00055 0.00056 0.00056 0.00000 0.00000 0.00000 54.29332 0.00054 0.00055 0.00055 0.00000 0.00000 0.00000 54.50134 0.00053 0.00054 0.00054 0.00000 0.00000 0.00000 54.70936 0.00052 0.00053 0.00053 0.00000 0.00000 0.00000 54.91738 0.00051 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41.39606 0.75746 0.75656 0.75649 -0.00199 -0.00063 -0.00071 41.60408 0.76070 0.75971 0.75953 -0.00209 -0.00065 -0.00076 41.81210 0.76411 0.76293 0.76283 -0.00224 -0.00064 -0.00092 42.02012 0.76726 0.76595 0.76581 -0.00221 -0.00069 -0.00112 42.22814 0.77014 0.76871 0.76844 -0.00225 -0.00072 -0.00118 42.43616 0.77298 0.77124 0.77114 -0.00230 -0.00076 -0.00125 42.64418 0.77576 0.77381 0.77383 -0.00231 -0.00072 -0.00123 42.85220 0.77840 0.77653 0.77631 -0.00236 -0.00068 -0.00117 43.06022 0.78104 0.77921 0.77894 -0.00238 -0.00057 -0.00120 43.26824 0.78388 0.78201 0.78181 -0.00246 -0.00061 -0.00118 43.47626 0.78689 0.78504 0.78471 -0.00260 -0.00056 -0.00127 43.68428 0.78974 0.78800 0.78758 -0.00260 -0.00063 -0.00134 43.89230 0.79264 0.79089 0.79054 -0.00256 -0.00063 -0.00131 44.10032 0.79543 0.79354 0.79322 -0.00258 -0.00065 -0.00130 44.30834 0.79815 0.79622 0.79592 -0.00251 -0.00064 -0.00132 44.51636 0.80074 0.79887 0.79855 -0.00248 -0.00066 -0.00132 44.72438 0.80339 0.80143 0.80112 -0.00253 -0.00062 -0.00132 44.93240 0.80592 0.80389 0.80361 -0.00256 -0.00058 -0.00136 45.14042 0.80839 0.80637 0.80605 -0.00257 -0.00056 -0.00133 45.34844 0.81082 0.80884 0.80847 -0.00256 -0.00058 -0.00132 45.55646 0.81306 0.81118 0.81076 -0.00254 -0.00053 -0.00128 45.76448 0.81538 0.81353 0.81303 -0.00253 -0.00051 -0.00128 45.97250 0.81763 0.81578 0.81530 -0.00256 -0.00054 -0.00128 46.18053 0.81988 0.81796 0.81758 -0.00259 -0.00056 -0.00129 46.38855 0.82215 0.82029 0.81992 -0.00261 -0.00060 -0.00129 46.59657 0.82437 0.82255 0.82218 -0.00264 -0.00066 -0.00128 46.80459 0.82659 0.82469 0.82436 -0.00259 -0.00070 -0.00131 47.01261 0.82869 0.82680 0.82655 -0.00260 -0.00071 -0.00131 47.22063 0.83079 0.82892 0.82870 -0.00260 -0.00074 -0.00132 47.42865 0.83283 0.83096 0.83077 -0.00256 -0.00073 -0.00133 47.63667 0.83481 0.83289 0.83275 -0.00256 -0.00075 -0.00131 47.84469 0.83668 0.83480 0.83469 -0.00253 -0.00075 -0.00126 48.05271 0.83846 0.83662 0.83653 -0.00251 -0.00073 -0.00125 48.26073 0.84021 0.83840 0.83822 -0.00246 -0.00071 -0.00123 48.46875 0.84183 0.84011 0.83994 -0.00243 -0.00075 -0.00123 48.67677 0.84348 0.84177 0.84167 -0.00245 -0.00077 -0.00128 48.88479 0.84513 0.84347 0.84341 -0.00242 -0.00078 -0.00129 49.09281 0.84682 0.84520 0.84510 -0.00240 -0.00079 -0.00129 49.30083 0.84853 0.84687 0.84674 -0.00237 -0.00078 -0.00128 49.50885 0.85012 0.84844 0.84833 -0.00238 -0.00077 -0.00124 49.71687 0.85162 0.84997 0.84985 -0.00239 -0.00078 -0.00123 49.92489 0.85307 0.85146 0.85127 -0.00236 -0.00076 -0.00124 50.13291 0.85447 0.85289 0.85273 -0.00234 -0.00076 -0.00126 50.34093 0.85583 0.85423 0.85411 -0.00232 -0.00077 -0.00127 50.54895 0.85711 0.85554 0.85539 -0.00228 -0.00076 -0.00123 50.75697 0.85831 0.85679 0.85662 -0.00223 -0.00072 -0.00122 50.96499 0.85955 0.85803 0.85786 -0.00222 -0.00068 -0.00120 51.17301 0.86086 0.85935 0.85914 -0.00222 -0.00068 -0.00121 51.38103 0.86233 0.86083 0.86059 -0.00224 -0.00070 -0.00120 51.58905 0.86389 0.86237 0.86219 -0.00226 -0.00072 -0.00122 51.79708 0.86544 0.86392 0.86377 -0.00229 -0.00074 -0.00124 52.00510 0.86699 0.86548 0.86533 -0.00231 -0.00075 -0.00125 52.21312 0.86847 0.86697 0.86682 -0.00232 -0.00077 -0.00126 52.42114 0.86988 0.86838 0.86824 -0.00233 -0.00078 -0.00127 52.62916 0.87124 0.86975 0.86962 -0.00234 -0.00079 -0.00127 52.83718 0.87256 0.87108 0.87095 -0.00234 -0.00080 -0.00127 53.04520 0.87385 0.87237 0.87225 -0.00234 -0.00081 -0.00128 53.25322 0.87510 0.87364 0.87352 -0.00234 -0.00081 -0.00128 53.46124 0.87633 0.87487 0.87476 -0.00234 -0.00082 -0.00128 53.66926 0.87753 0.87609 0.87597 -0.00234 -0.00082 -0.00128 53.87728 0.87872 0.87727 0.87716 -0.00234 -0.00083 -0.00128 54.08530 0.87987 0.87844 0.87833 -0.00234 -0.00083 -0.00128 54.29332 0.88101 0.87958 0.87948 -0.00233 -0.00083 -0.00128 54.50134 0.88213 0.88071 0.88060 -0.00233 -0.00083 -0.00127 54.70936 0.88322 0.88181 0.88171 -0.00232 -0.00083 -0.00127 54.91738 0.88430 0.88290 0.88280 -0.00232 -0.00083 -0.00127 55.12540 0.88536 0.88397 0.88387 -0.00231 -0.00084 -0.00127 55.33342 0.88641 0.88502 0.88492 -0.00231 -0.00084 -0.00127 55.54144 0.88743 0.88605 0.88596 -0.00230 -0.00084 -0.00126 55.74946 0.88844 0.88707 0.88698 -0.00230 -0.00084 -0.00126 55.95748 0.88944 0.88807 0.88798 -0.00229 -0.00084 -0.00126 56.16550 0.89042 0.88906 0.88897 -0.00228 -0.00084 -0.00126 56.37352 0.89138 0.89003 0.88995 -0.00228 -0.00084 -0.00125 56.58154 0.89233 0.89099 0.89090 -0.00227 -0.00084 -0.00125 56.78956 0.89327 0.89193 0.89185 -0.00226 -0.00083 -0.00125 56.99758 0.89419 0.89286 0.89278 -0.00225 -0.00083 -0.00124 57.20561 0.89510 0.89377 0.89370 -0.00225 -0.00083 -0.00124 57.41363 0.89599 0.89468 0.89460 -0.00224 -0.00083 -0.00123 57.62165 0.89687 0.89557 0.89549 -0.00223 -0.00083 -0.00123 57.82967 0.89774 0.89645 0.89637 -0.00222 -0.00083 -0.00123 58.03769 0.89860 0.89731 0.89724 -0.00221 -0.00083 -0.00122 58.24571 0.89945 0.89816 0.89809 -0.00221 -0.00082 -0.00122 58.45373 0.90028 0.89900 0.89894 -0.00220 -0.00082 -0.00121 58.66175 0.90111 0.89983 0.89977 -0.00219 -0.00082 -0.00121 58.86977 0.90192 0.90065 0.90059 -0.00218 -0.00082 -0.00121 59.07779 0.90272 0.90146 0.90140 -0.00217 -0.00082 -0.00120 59.28581 0.90351 0.90226 0.90219 -0.00216 -0.00082 -0.00120 59.49383 0.90429 0.90305 0.90298 -0.00215 -0.00081 -0.00119 59.70185 0.90506 0.90382 0.90376 -0.00215 -0.00081 -0.00119 59.90987 0.90582 0.90459 0.90453 -0.00214 -0.00081 -0.00118 60.11789 0.90657 0.90534 0.90528 -0.00213 -0.00081 -0.00118 60.32591 0.90731 0.90609 0.90603 -0.00212 -0.00080 -0.00117 60.53393 0.90804 0.90683 0.90677 -0.00211 -0.00080 -0.00117 60.74195 0.90876 0.90756 0.90750 -0.00210 -0.00080 -0.00116 60.94997 0.90947 0.90827 0.90822 -0.00209 -0.00080 -0.00116 61.15799 0.91017 0.90898 0.90893 -0.00208 -0.00079 -0.00116 61.36601 0.91087 0.90969 0.90963 -0.00207 -0.00079 -0.00115 61.57403 0.91155 0.91038 0.91032 -0.00206 -0.00079 -0.00115 61.78205 0.91223 0.91106 0.91101 -0.00206 -0.00079 -0.00114 61.99007 0.91290 0.91174 0.91168 -0.00205 -0.00078 -0.00114 62.19809 0.91356 0.91240 0.91235 -0.00204 -0.00078 -0.00113 frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 25.51648 27.92624 25.89739 7.68589 4.37959 4.89778 0.20802 2.56297 2.80567 2.60012 0.77585 0.44263 0.49481 0.41604 1.29929 1.42336 1.31634 0.39940 0.22873 0.25541 0.62406 0.88760 0.97370 0.89707 0.28024 0.16156 0.18012 0.83208 0.69150 0.76043 0.69619 0.22731 0.13241 0.14742 1.04010 0.58696 0.64910 0.58742 0.20473 0.12121 0.13515 1.24812 0.54693 0.62054 0.54165 0.21045 0.12858 0.14581 1.45614 0.60086 0.66947 0.58582 0.26030 0.16461 0.20404 1.66416 0.64005 0.69628 0.64006 0.34139 0.24173 0.26134 1.87218 0.74838 0.85653 0.65095 0.47744 0.28702 0.29088 2.08020 0.80571 0.85300 0.66276 0.49660 0.29630 0.31866 2.28822 1.11184 1.25337 0.90338 0.80488 0.57427 0.57744 2.49624 1.65885 1.87690 1.21557 1.36419 0.97959 0.93465 2.70426 1.72421 2.00332 1.45480 1.40140 1.05819 1.01379 2.91229 1.87585 2.21076 1.69800 1.43375 1.15156 1.10554 3.12031 2.14654 2.50197 1.74239 1.60227 0.96362 1.02295 3.32833 2.04984 2.50735 1.86951 1.34321 0.39978 0.58902 3.53635 2.28304 2.53039 2.30296 1.10239 0.37930 0.56481 3.74437 2.99766 3.11963 2.82414 1.47588 0.83545 1.08726 3.95239 2.84575 3.28242 3.13917 1.25626 0.64085 0.73944 4.16041 2.53903 3.10826 3.22088 0.92263 0.37026 0.44453 4.36843 2.71855 3.01699 3.34795 0.87871 0.43954 0.45116 4.57645 2.90102 3.24451 3.22469 0.85261 0.57584 0.70459 4.78447 3.09044 3.78617 3.30918 1.18823 0.78366 0.71653 4.99249 3.08919 4.02668 3.28009 1.40656 0.68241 0.73053 5.20051 2.27490 2.63536 2.55407 0.69081 0.36249 0.35631 5.40853 1.52814 1.68157 1.89908 0.26151 0.19181 0.16863 5.61655 1.06226 1.18914 1.33447 0.14026 0.02269 0.10695 5.82457 0.79354 0.95505 1.01427 0.10938 -0.04561 0.06453 6.03259 0.70475 0.81562 0.92271 0.06949 -0.05399 0.02060 6.24061 0.69122 0.76918 0.91292 0.03951 -0.05952 -0.01674 6.44863 0.67325 0.75640 0.89750 0.01297 -0.05217 -0.02308 6.65665 0.69662 0.79843 0.92552 -0.01062 -0.05674 -0.03506 6.86467 0.73750 0.87375 1.00648 -0.01736 -0.10895 -0.04649 7.07269 0.73108 0.86957 1.00345 -0.01227 -0.14059 -0.06851 7.28071 0.75916 0.88185 1.08669 -0.02206 -0.18022 -0.10440 7.48873 0.76827 0.86698 1.07009 -0.04749 -0.17710 -0.10032 7.69675 0.75856 0.85417 0.95174 -0.04724 -0.12181 -0.03750 7.90477 0.76012 0.83816 0.90195 -0.02047 -0.06978 -0.00761 8.11279 0.79965 0.85693 0.86654 -0.00371 -0.03099 0.01540 8.32082 0.85968 0.91441 0.88300 -0.00146 -0.01778 0.02095 8.52884 0.91498 0.95634 0.92937 -0.00988 -0.01128 0.02335 8.73686 0.98869 1.01095 0.99291 -0.00489 -0.01421 0.02146 8.94488 1.05279 1.06726 1.05942 -0.00244 -0.01392 0.01103 9.15290 1.13883 1.15165 1.12822 0.00314 -0.01009 -0.00148 9.36092 1.23135 1.24410 1.24486 -0.00977 -0.00976 -0.00696 9.56894 1.33724 1.35027 1.37239 -0.03339 -0.01735 -0.02179 9.77696 1.46174 1.48150 1.50469 -0.04211 -0.03253 -0.04484 9.98498 1.60488 1.64636 1.67033 -0.08869 -0.05337 -0.05432 10.19300 1.80182 1.75535 1.85776 -0.11186 -0.08646 -0.07868 10.40102 1.95610 1.86544 2.01285 -0.11272 -0.10326 -0.08845 10.60904 2.10501 2.00719 2.16278 -0.10047 -0.08039 -0.09248 10.81706 2.24971 2.16970 2.27756 -0.06378 -0.03583 -0.09071 11.02508 2.37626 2.32135 2.33777 -0.03998 -0.02821 -0.01881 11.23310 2.43675 2.40781 2.42298 0.00705 -0.01452 0.01304 11.44112 2.50914 2.47928 2.48763 0.06629 0.02578 0.03635 11.64914 2.55544 2.53588 2.53535 0.11291 0.02985 0.01976 11.85716 2.56472 2.57264 2.55033 0.16627 0.03916 0.03696 12.06518 2.57253 2.62191 2.55150 0.18640 0.06649 0.05897 12.27320 2.60341 2.62683 2.53055 0.17103 0.08337 0.07734 12.48122 2.58934 2.58620 2.53440 0.18775 0.09994 0.09427 12.68924 2.57254 2.59299 2.55246 0.18699 0.11194 0.11376 12.89726 2.56975 2.60883 2.57791 0.13243 0.10789 0.12902 13.10528 2.68427 2.69522 2.62233 0.03857 0.08174 0.11025 13.31330 2.83634 2.77133 2.67721 -0.05570 0.05226 0.07201 13.52132 2.79992 2.70762 2.66827 -0.00268 0.05735 0.03743 13.72935 2.68085 2.66542 2.63278 0.05451 0.05131 0.05081 13.93737 2.57822 2.63352 2.54906 0.04970 0.07187 0.08110 14.14539 2.55462 2.61282 2.48509 0.02279 0.09599 0.07843 14.35341 2.45002 2.51678 2.35998 0.07065 0.10450 0.10070 14.56143 2.35274 2.41822 2.25898 0.13863 0.12667 0.12358 14.76945 2.21281 2.28351 2.17443 0.19995 0.13770 0.12346 14.97747 2.08491 2.17875 2.08786 0.22402 0.14745 0.12630 15.18549 1.99131 2.09898 2.03562 0.23939 0.14240 0.12930 15.39351 1.89602 2.02122 1.98921 0.22677 0.12372 0.12718 15.60153 1.82155 1.93057 1.92987 0.21471 0.10491 0.11547 15.80955 1.73769 1.84131 1.87208 0.19855 0.08138 0.12070 16.01757 1.65684 1.76474 1.81527 0.19342 0.06878 0.11741 16.22559 1.58972 1.68719 1.74588 0.17561 0.05663 0.11093 16.43361 1.51816 1.60902 1.67086 0.16439 0.04376 0.09539 16.64163 1.43874 1.52414 1.57741 0.15711 0.03212 0.07058 16.84965 1.36028 1.43666 1.49098 0.15315 0.03298 0.06142 17.05767 1.28549 1.35885 1.41088 0.14406 0.02922 0.05459 17.26569 1.21246 1.28398 1.33666 0.13285 0.02633 0.04933 17.47371 1.16089 1.22605 1.26417 0.12226 0.02647 0.04799 17.68173 1.11303 1.17863 1.20568 0.12024 0.03611 0.05325 17.88975 1.06927 1.13218 1.15004 0.11509 0.03913 0.05094 18.09777 1.02754 1.08393 1.10080 0.11253 0.04382 0.05592 18.30579 0.99150 1.03301 1.05638 0.10143 0.04297 0.05309 18.51381 0.95754 0.99167 1.01937 0.09388 0.03645 0.05049 18.72183 0.92397 0.95352 0.98142 0.09135 0.03808 0.04861 18.92985 0.89620 0.91602 0.94474 0.08384 0.03780 0.04420 19.13788 0.85978 0.87832 0.91147 0.06885 0.03182 0.03725 19.34590 0.82251 0.84002 0.87474 0.05401 0.02072 0.02964 19.55392 0.78985 0.81066 0.83446 0.04260 0.01580 0.01930 19.76194 0.75563 0.78074 0.80199 0.02989 0.01274 0.01062 19.96996 0.73015 0.74976 0.77256 0.01900 0.00660 0.00678 20.17798 0.70614 0.72274 0.74946 0.01116 -0.00002 0.00286 20.38600 0.68661 0.70077 0.72725 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0.46416 0.44982 0.45695 -0.03120 -0.01540 -0.02411 24.13036 0.45669 0.43775 0.44681 -0.02910 -0.01507 -0.02424 24.33838 0.44676 0.42714 0.43457 -0.02831 -0.01555 -0.02337 24.54641 0.43507 0.41745 0.42144 -0.02992 -0.01591 -0.01970 24.75443 0.42426 0.40789 0.40861 -0.03314 -0.01521 -0.01994 24.96245 0.41700 0.39797 0.39765 -0.03548 -0.01623 -0.02197 25.17047 0.40666 0.38926 0.38638 -0.03759 -0.01682 -0.02263 25.37849 0.39918 0.37807 0.37724 -0.03834 -0.01722 -0.02231 25.58651 0.39056 0.36770 0.36801 -0.04053 -0.01919 -0.02240 25.79453 0.38118 0.35837 0.35930 -0.04068 -0.02030 -0.02334 26.00255 0.37234 0.34976 0.34966 -0.04249 -0.02070 -0.02339 26.21057 0.36147 0.34071 0.34092 -0.04435 -0.02096 -0.02390 26.41859 0.35475 0.33263 0.33194 -0.04626 -0.02144 -0.02539 26.62661 0.34662 0.32539 0.32185 -0.04804 -0.02085 -0.02568 26.83463 0.33842 0.31772 0.31234 -0.05060 -0.02137 -0.02609 27.04265 0.32895 0.30935 0.30358 -0.05148 -0.02173 -0.02727 27.25067 0.32047 0.30160 0.29565 -0.05173 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0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000 62.19809 0.00004 0.00004 0.00004 -0.00000 -0.00000 -0.00000 frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------------------------------- 0.00000 3.64845 3.89825 3.68853 0.79601 0.45363 0.50691 0.20802 3.65424 3.90492 3.69384 0.79971 0.45601 0.50947 0.41604 3.67220 3.92561 3.71030 0.81124 0.46343 0.51748 0.62406 3.70367 3.96193 3.73905 0.83159 0.47659 0.53170 0.83208 3.75152 4.01738 3.78261 0.86292 0.49698 0.55384 1.04010 3.82159 4.09936 3.84612 0.90953 0.52760 0.58749 1.24812 3.92578 4.21943 3.94007 0.97955 0.57399 0.63980 1.45614 4.02095 4.28735 4.03114 1.05007 0.62153 0.68259 1.66416 4.12387 4.44626 4.09008 1.15703 0.68576 0.71316 1.87218 4.19588 4.50625 4.09908 1.15763 0.65236 0.70643 2.08020 4.30180 4.65487 4.27835 1.22585 0.76648 0.81439 2.28822 4.64081 5.05209 4.54042 1.51213 0.97164 1.00648 2.49624 4.38269 4.80659 4.46771 1.22667 0.72128 0.76015 2.70426 4.23255 4.62719 4.53749 0.90889 0.50586 0.60089 2.91229 4.07745 4.36101 4.22911 0.64440 0.05366 0.22243 3.12031 3.83617 4.20019 4.25072 0.32891 -0.31277 -0.07235 3.32833 3.74329 3.85948 4.35544 -0.00041 -0.34647 -0.17087 3.53635 3.96982 3.98275 4.37710 0.18817 0.20836 0.31284 3.74437 3.63758 3.93221 4.16072 0.13672 0.08850 0.05213 3.95239 2.70533 3.15610 3.74647 -0.49141 -0.42009 -0.44177 4.16041 2.77524 2.85625 3.20087 -0.34027 -0.14717 -0.26997 4.36843 2.72857 2.77934 2.74707 -0.28072 -0.11616 -0.05085 4.57645 2.40300 2.66360 2.43091 -0.17428 -0.03755 -0.12789 4.78447 2.10466 2.41620 2.13051 -0.10625 -0.18450 -0.23583 4.99249 1.13459 0.91365 1.28411 -0.85522 -0.63061 -0.61366 5.20051 0.61126 0.00667 0.78582 -1.22407 -0.67368 -0.67858 5.40853 0.64291 0.31403 0.73417 -0.98134 -0.63317 -0.58102 5.61655 0.90836 0.67733 0.87602 -0.74473 -0.56906 -0.46365 5.82457 1.22290 1.03406 1.23570 -0.62152 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-0.00082 -0.00122 58.45373 0.90029 0.89901 0.89894 -0.00220 -0.00082 -0.00121 58.66175 0.90111 0.89984 0.89977 -0.00219 -0.00082 -0.00121 58.86977 0.90192 0.90066 0.90059 -0.00218 -0.00082 -0.00120 59.07779 0.90272 0.90147 0.90140 -0.00217 -0.00082 -0.00120 59.28581 0.90351 0.90227 0.90220 -0.00216 -0.00081 -0.00120 59.49383 0.90429 0.90305 0.90299 -0.00215 -0.00081 -0.00119 59.70185 0.90506 0.90383 0.90377 -0.00214 -0.00081 -0.00119 59.90987 0.90582 0.90459 0.90453 -0.00213 -0.00081 -0.00118 60.11789 0.90657 0.90535 0.90529 -0.00213 -0.00081 -0.00118 60.32591 0.90731 0.90610 0.90604 -0.00212 -0.00080 -0.00117 60.53393 0.90804 0.90683 0.90678 -0.00211 -0.00080 -0.00117 60.74195 0.90876 0.90756 0.90750 -0.00210 -0.00080 -0.00116 60.94997 0.90948 0.90828 0.90822 -0.00209 -0.00080 -0.00116 61.15799 0.91018 0.90899 0.90893 -0.00208 -0.00079 -0.00115 61.36601 0.91087 0.90969 0.90964 -0.00207 -0.00079 -0.00115 61.57403 0.91156 0.91038 0.91033 -0.00206 -0.00079 -0.00114 61.78205 0.91223 0.91107 0.91101 -0.00205 -0.00079 -0.00114 61.99007 0.91290 0.91174 0.91169 -0.00205 -0.00078 -0.00114 62.19809 0.91356 0.91241 0.91236 -0.00204 -0.00078 -0.00113 The outermost node in the dielectric function lies at epsilon= 17.2 -------------------------------------------------------------------------------------------------------- volume of typ 1: 9.6 % volume of typ 2: 0.5 % volume of typ 3: 1.1 % volume of typ 4: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.678 1.462 0.043 2.183 2 0.694 1.491 0.032 2.217 3 0.695 1.495 0.032 2.221 4 0.695 1.499 0.032 2.227 5 0.694 1.502 0.032 2.228 6 0.685 1.447 0.055 2.187 7 0.687 1.450 0.054 2.190 8 0.695 1.511 0.033 2.239 9 0.697 1.493 0.033 2.223 10 0.693 1.500 0.032 2.225 11 0.697 1.495 0.033 2.225 12 0.692 1.471 0.037 2.199 13 0.654 1.416 0.034 2.104 14 0.686 1.444 0.034 2.165 15 0.693 1.475 0.032 2.200 16 0.693 1.497 0.032 2.222 17 0.697 1.490 0.033 2.220 18 0.696 1.497 0.032 2.224 19 0.681 1.434 0.052 2.166 20 0.680 1.427 0.053 2.160 21 0.691 1.497 0.032 2.220 22 0.694 1.488 0.031 2.213 23 0.694 1.490 0.031 2.215 24 0.693 1.487 0.032 2.212 25 0.675 1.448 0.042 2.165 26 0.679 1.495 0.026 2.200 27 0.681 1.513 0.026 2.221 28 0.699 1.513 0.038 2.250 29 0.701 1.521 0.038 2.259 30 0.697 1.493 0.032 2.221 31 0.697 1.492 0.033 2.223 32 0.698 1.483 0.032 2.213 33 0.689 1.474 0.036 2.200 34 0.695 1.433 0.089 2.217 35 0.698 1.451 0.092 2.242 36 0.689 1.468 0.036 2.192 37 0.695 1.488 0.032 2.215 38 0.700 1.521 0.039 2.259 39 0.697 1.479 0.032 2.207 40 0.696 1.482 0.033 2.211 41 0.698 1.517 0.038 2.253 42 0.696 1.435 0.088 2.219 43 0.696 1.433 0.088 2.217 44 0.676 1.456 0.042 2.174 45 0.693 1.488 0.032 2.212 46 0.694 1.492 0.031 2.217 47 0.693 1.483 0.031 2.207 48 0.692 1.494 0.031 2.217 49 0.682 1.431 0.054 2.167 50 0.682 1.432 0.053 2.167 51 0.693 1.489 0.031 2.214 52 0.691 1.471 0.031 2.193 53 0.697 1.495 0.031 2.223 54 0.693 1.475 0.032 2.200 55 0.682 1.431 0.032 2.146 56 0.650 1.398 0.033 2.081 57 0.680 1.433 0.033 2.146 58 0.696 1.478 0.032 2.206 59 0.694 1.506 0.032 2.233 60 0.695 1.477 0.032 2.204 61 0.694 1.495 0.031 2.220 62 0.684 1.442 0.055 2.181 63 0.681 1.435 0.052 2.168 64 0.693 1.496 0.032 2.221 65 0.693 1.491 0.031 2.215 66 0.699 1.504 0.032 2.236 67 0.695 1.498 0.032 2.226 68 0.677 1.454 0.043 2.173 69 0.686 1.521 0.028 2.235 70 0.679 1.496 0.026 2.201 71 0.702 1.518 0.039 2.260 72 0.691 1.488 0.036 2.214 73 0.687 1.459 0.030 2.177 74 0.697 1.493 0.033 2.224 75 0.696 1.473 0.031 2.200 76 0.681 1.434 0.033 2.147 77 0.696 1.434 0.089 2.219 78 0.693 1.408 0.086 2.187 79 0.681 1.435 0.033 2.149 80 0.688 1.463 0.030 2.181 81 0.692 1.490 0.036 2.218 82 0.697 1.476 0.031 2.204 83 0.698 1.498 0.033 2.229 84 0.703 1.525 0.039 2.266 85 0.697 1.444 0.090 2.232 86 0.693 1.411 0.087 2.190 87 0.678 1.454 0.043 2.174 88 0.692 1.488 0.031 2.212 89 0.695 1.489 0.032 2.216 90 0.697 1.501 0.032 2.229 91 0.699 1.504 0.033 2.236 92 0.682 1.434 0.054 2.170 93 0.682 1.434 0.055 2.171 94 0.698 1.503 0.032 2.233 95 0.696 1.483 0.032 2.211 96 0.692 1.484 0.031 2.207 97 0.693 1.476 0.032 2.201 98 0.686 1.439 0.034 2.158 99 0.650 1.387 0.032 2.070 100 0.681 1.422 0.032 2.135 101 0.690 1.466 0.031 2.187 102 0.693 1.484 0.031 2.207 103 0.694 1.479 0.032 2.205 104 0.697 1.494 0.032 2.222 105 0.676 1.416 0.052 2.144 106 0.675 1.411 0.051 2.138 107 0.692 1.488 0.031 2.211 108 0.692 1.478 0.031 2.200 109 0.693 1.481 0.031 2.205 110 0.691 1.475 0.031 2.197 111 0.673 1.441 0.041 2.154 112 0.680 1.511 0.027 2.218 113 0.678 1.498 0.026 2.203 114 0.703 1.523 0.039 2.265 115 0.693 1.493 0.036 2.221 116 0.689 1.463 0.030 2.182 117 0.700 1.498 0.034 2.231 118 0.699 1.478 0.032 2.210 119 0.682 1.435 0.033 2.150 120 0.698 1.450 0.092 2.240 121 0.695 1.421 0.090 2.205 122 0.682 1.437 0.033 2.151 123 0.687 1.456 0.030 2.173 124 0.689 1.484 0.035 2.208 125 0.702 1.488 0.033 2.223 126 0.704 1.514 0.035 2.252 127 0.707 1.536 0.041 2.284 128 0.698 1.449 0.091 2.238 129 0.694 1.412 0.088 2.194 130 0.677 1.460 0.043 2.180 131 0.695 1.495 0.032 2.222 132 0.697 1.502 0.032 2.232 133 0.691 1.487 0.031 2.210 134 0.692 1.492 0.031 2.215 135 0.681 1.430 0.054 2.166 136 0.682 1.429 0.054 2.165 137 0.697 1.504 0.032 2.233 138 0.698 1.489 0.033 2.220 139 0.690 1.488 0.030 2.208 140 0.690 1.465 0.031 2.186 141 0.684 1.452 0.034 2.170 142 0.653 1.413 0.035 2.101 143 0.688 1.457 0.035 2.180 144 0.696 1.488 0.033 2.217 145 0.693 1.507 0.032 2.232 146 0.696 1.491 0.033 2.220 147 0.696 1.506 0.032 2.235 148 0.686 1.455 0.055 2.196 149 0.685 1.451 0.055 2.192 150 0.692 1.506 0.032 2.230 151 0.696 1.496 0.032 2.224 152 0.696 1.510 0.032 2.238 153 0.696 1.505 0.033 2.234 154 0.683 1.487 0.046 2.216 155 0.680 1.511 0.027 2.217 156 0.681 1.507 0.027 2.215 157 0.696 1.501 0.037 2.233 158 0.693 1.492 0.036 2.221 159 0.692 1.463 0.030 2.186 160 0.693 1.476 0.031 2.200 161 0.697 1.463 0.031 2.191 162 0.679 1.425 0.032 2.137 163 0.694 1.422 0.088 2.204 164 0.694 1.421 0.088 2.204 165 0.681 1.428 0.033 2.141 166 0.692 1.457 0.030 2.180 167 0.690 1.494 0.036 2.220 168 0.699 1.469 0.031 2.199 169 0.695 1.489 0.033 2.217 170 0.700 1.506 0.038 2.244 171 0.694 1.432 0.090 2.216 172 0.699 1.430 0.090 2.220 173 0.681 1.478 0.045 2.205 174 0.696 1.503 0.033 2.232 175 0.698 1.505 0.033 2.235 176 0.693 1.487 0.031 2.211 177 0.692 1.492 0.031 2.215 178 0.684 1.445 0.054 2.183 179 0.686 1.446 0.054 2.186 180 0.693 1.506 0.032 2.231 181 0.695 1.485 0.032 2.212 182 0.692 1.495 0.031 2.218 183 0.693 1.481 0.032 2.206 184 0.688 1.459 0.035 2.182 185 0.654 1.417 0.034 2.105 186 0.685 1.454 0.035 2.175 187 0.692 1.469 0.031 2.193 188 0.689 1.485 0.030 2.205 189 0.698 1.493 0.033 2.224 190 0.697 1.506 0.032 2.235 191 0.683 1.441 0.054 2.178 192 0.685 1.447 0.056 2.187 193 0.693 1.503 0.032 2.228 194 0.694 1.492 0.032 2.217 195 0.695 1.499 0.032 2.226 196 0.693 1.492 0.032 2.217 197 0.676 1.464 0.043 2.183 198 0.680 1.508 0.026 2.213 199 0.681 1.499 0.026 2.206 200 0.706 1.540 0.040 2.286 201 0.697 1.515 0.038 2.250 202 0.692 1.481 0.032 2.205 203 0.703 1.514 0.035 2.253 204 0.702 1.489 0.033 2.224 205 0.690 1.474 0.036 2.200 206 0.700 1.456 0.092 2.248 207 0.697 1.442 0.091 2.230 208 0.690 1.477 0.037 2.204 209 0.693 1.483 0.032 2.208 210 0.698 1.510 0.037 2.245 211 0.701 1.484 0.032 2.217 212 0.699 1.500 0.034 2.233 213 0.702 1.524 0.039 2.265 214 0.698 1.448 0.091 2.237 215 0.696 1.440 0.090 2.226 216 0.678 1.459 0.043 2.181 217 0.694 1.495 0.032 2.221 218 0.696 1.501 0.032 2.230 219 0.694 1.493 0.032 2.218 220 0.695 1.498 0.032 2.225 221 0.685 1.451 0.056 2.193 222 0.687 1.452 0.056 2.194 223 0.698 1.506 0.033 2.236 224 0.697 1.494 0.033 2.224 225 0.694 1.497 0.032 2.223 226 0.694 1.483 0.032 2.209 227 0.690 1.470 0.036 2.196 228 0.658 1.443 0.037 2.137 229 0.690 1.475 0.037 2.202 230 0.695 1.487 0.032 2.214 231 0.696 1.495 0.032 2.223 232 0.699 1.498 0.034 2.231 233 0.699 1.505 0.033 2.236 234 0.685 1.448 0.057 2.190 235 0.686 1.446 0.056 2.189 236 0.696 1.496 0.031 2.223 237 0.695 1.488 0.033 2.216 238 0.700 1.505 0.033 2.238 239 0.697 1.494 0.033 2.225 240 0.695 1.496 0.033 2.224 241 0.682 1.506 0.027 2.215 242 0.679 1.500 0.026 2.206 243 0.701 1.522 0.039 2.261 244 0.696 1.511 0.037 2.244 245 0.692 1.470 0.031 2.193 246 0.697 1.493 0.033 2.222 247 0.698 1.478 0.032 2.207 248 0.685 1.453 0.035 2.173 249 0.697 1.444 0.091 2.232 250 0.696 1.431 0.089 2.216 251 0.685 1.454 0.035 2.173 252 0.690 1.464 0.030 2.184 253 0.692 1.492 0.036 2.220 254 0.700 1.485 0.032 2.216 255 0.700 1.499 0.034 2.233 256 0.702 1.519 0.039 2.260 257 0.698 1.447 0.092 2.236 258 0.695 1.428 0.089 2.212 259 0.164 0.002 0.000 0.166 260 0.164 0.002 0.000 0.166 261 0.166 0.003 0.000 0.168 262 0.164 0.002 0.000 0.166 263 0.168 0.002 0.000 0.170 264 0.165 0.002 0.000 0.167 265 0.165 0.002 0.000 0.168 266 0.166 0.002 0.000 0.168 267 0.166 0.002 0.000 0.169 268 0.166 0.002 0.000 0.168 269 0.167 0.002 0.000 0.170 270 0.163 0.002 0.000 0.166 271 0.163 0.003 0.000 0.166 272 0.166 0.002 0.000 0.168 273 0.165 0.002 0.000 0.168 274 0.163 0.002 0.000 0.166 275 0.166 0.002 0.000 0.168 276 0.164 0.002 0.000 0.166 277 0.167 0.002 0.000 0.170 278 0.170 0.002 0.000 0.173 279 0.167 0.002 0.000 0.169 280 0.167 0.002 0.000 0.169 281 0.165 0.002 0.000 0.168 282 0.164 0.002 0.000 0.166 283 0.167 0.002 0.000 0.169 284 0.165 0.002 0.000 0.167 285 0.165 0.002 0.000 0.168 286 0.163 0.002 0.000 0.166 287 0.165 0.002 0.000 0.167 288 0.164 0.002 0.000 0.167 289 0.164 0.002 0.000 0.167 290 0.164 0.002 0.000 0.166 291 0.167 0.002 0.000 0.169 292 0.163 0.002 0.000 0.166 293 0.166 0.002 0.000 0.168 294 0.165 0.002 0.000 0.167 295 0.164 0.002 0.000 0.167 296 0.168 0.002 0.000 0.171 297 0.166 0.002 0.000 0.169 298 0.165 0.002 0.000 0.168 299 0.165 0.003 0.000 0.168 300 0.165 0.002 0.000 0.168 301 0.168 0.002 0.000 0.170 302 0.164 0.002 0.000 0.167 303 0.168 0.002 0.000 0.170 304 0.171 0.002 0.000 0.173 305 0.168 0.002 0.000 0.170 306 0.165 0.002 0.000 0.168 307 0.169 0.002 0.000 0.172 308 0.166 0.002 0.000 0.168 309 0.164 0.002 0.000 0.166 310 0.163 0.002 0.000 0.165 311 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 0.164 0.002 0.000 0.166 315 0.166 0.002 0.000 0.168 316 0.165 0.002 0.000 0.167 317 0.164 0.003 0.000 0.167 318 0.165 0.002 0.000 0.168 319 0.167 0.002 0.000 0.169 320 0.165 0.002 0.000 0.167 321 0.164 0.002 0.000 0.166 322 0.166 0.002 0.000 0.168 323 0.167 0.002 0.000 0.169 324 0.165 0.002 0.000 0.168 325 0.167 0.002 0.000 0.169 326 0.165 0.002 0.000 0.167 327 0.165 0.002 0.000 0.167 328 0.165 0.002 0.000 0.168 329 0.165 0.002 0.000 0.167 330 0.164 0.002 0.000 0.166 331 0.168 0.002 0.000 0.170 332 0.168 0.002 0.000 0.170 333 0.166 0.002 0.000 0.169 334 0.166 0.002 0.000 0.168 335 0.165 0.002 0.000 0.168 336 0.166 0.002 0.000 0.168 337 0.163 0.002 0.000 0.166 338 0.162 0.002 0.000 0.165 339 0.166 0.002 0.000 0.168 340 0.164 0.002 0.000 0.166 341 0.166 0.002 0.000 0.168 342 0.163 0.002 0.000 0.166 343 0.165 0.002 0.000 0.167 344 0.165 0.002 0.000 0.167 345 0.165 0.002 0.000 0.167 346 0.164 0.002 0.000 0.167 347 0.165 0.002 0.000 0.168 348 0.165 0.002 0.000 0.168 349 0.163 0.002 0.000 0.165 350 0.165 0.002 0.000 0.167 351 0.166 0.002 0.000 0.168 352 0.167 0.002 0.000 0.169 353 0.166 0.002 0.000 0.168 354 0.164 0.002 0.000 0.166 355 0.164 0.002 0.000 0.167 356 0.165 0.002 0.000 0.167 357 0.165 0.002 0.000 0.168 358 0.164 0.002 0.000 0.167 359 0.167 0.002 0.000 0.170 360 0.167 0.002 0.000 0.170 361 0.166 0.002 0.000 0.168 362 0.166 0.002 0.000 0.168 363 0.167 0.002 0.000 0.170 364 0.167 0.002 0.000 0.169 365 0.165 0.002 0.000 0.168 366 0.162 0.002 0.000 0.164 367 0.164 0.002 0.000 0.166 368 0.164 0.002 0.000 0.167 369 0.164 0.002 0.000 0.166 370 0.164 0.002 0.000 0.166 371 0.165 0.002 0.000 0.168 372 0.164 0.002 0.000 0.166 373 0.164 0.002 0.000 0.166 374 0.163 0.002 0.000 0.165 375 0.166 0.002 0.000 0.168 376 0.163 0.002 0.000 0.166 377 0.163 0.002 0.000 0.166 378 0.165 0.002 0.000 0.167 379 0.163 0.002 0.000 0.166 380 0.165 0.002 0.000 0.167 381 0.168 0.002 0.000 0.171 382 0.165 0.002 0.000 0.167 383 0.164 0.002 0.000 0.166 384 0.165 0.002 0.000 0.167 385 0.164 0.002 0.000 0.166 386 0.163 0.002 0.000 0.166 387 0.167 0.002 0.000 0.169 388 0.166 0.002 0.000 0.169 389 0.167 0.002 0.000 0.169 390 0.167 0.002 0.000 0.169 391 0.166 0.002 0.000 0.169 392 0.166 0.002 0.000 0.168 393 0.164 0.002 0.000 0.166 394 0.166 0.002 0.000 0.169 395 0.165 0.002 0.000 0.167 396 0.164 0.002 0.000 0.166 397 0.165 0.002 0.000 0.167 398 0.162 0.002 0.000 0.165 399 0.165 0.002 0.000 0.168 400 0.165 0.002 0.000 0.167 401 0.164 0.002 0.000 0.166 402 0.163 0.002 0.000 0.166 403 0.167 0.002 0.000 0.170 404 0.165 0.002 0.000 0.168 405 0.165 0.002 0.000 0.167 406 0.165 0.002 0.000 0.167 407 0.164 0.002 0.000 0.167 408 0.165 0.002 0.000 0.167 409 0.167 0.002 0.000 0.169 410 0.164 0.002 0.000 0.166 411 0.165 0.002 0.000 0.167 412 0.164 0.002 0.000 0.166 413 0.165 0.002 0.000 0.167 414 0.168 0.002 0.000 0.170 415 0.166 0.002 0.000 0.168 416 0.171 0.002 0.000 0.173 417 0.166 0.002 0.000 0.168 418 0.165 0.002 0.000 0.167 419 0.167 0.002 0.000 0.169 420 0.166 0.002 0.000 0.168 421 0.164 0.002 0.000 0.166 422 0.164 0.002 0.000 0.167 423 0.164 0.002 0.000 0.166 424 0.165 0.002 0.000 0.167 425 0.165 0.002 0.000 0.168 426 0.163 0.002 0.000 0.165 427 0.157 0.004 0.000 0.161 428 0.166 0.002 0.000 0.169 429 1.243 2.911 0.021 4.175 430 1.236 2.910 0.018 4.164 431 1.280 2.876 0.024 4.180 432 1.278 2.862 0.023 4.163 433 1.277 2.873 0.023 4.173 434 1.277 2.881 0.023 4.180 435 1.233 2.926 0.018 4.177 436 1.239 2.910 0.019 4.167 437 1.278 2.878 0.024 4.180 438 1.276 2.882 0.023 4.182 439 1.276 2.880 0.024 4.180 440 1.277 2.878 0.024 4.179 441 1.228 2.937 0.018 4.183 442 1.222 2.920 0.016 4.158 443 1.279 2.889 0.025 4.193 444 1.277 2.889 0.024 4.191 445 1.277 2.892 0.024 4.193 446 1.276 2.888 0.023 4.187 447 1.229 2.947 0.018 4.195 448 1.244 2.935 0.022 4.201 449 1.278 2.883 0.024 4.185 450 1.276 2.882 0.024 4.182 451 1.283 2.888 0.025 4.196 452 1.274 2.887 0.023 4.185 453 1.243 2.922 0.020 4.185 454 1.239 2.930 0.021 4.191 455 1.278 2.895 0.024 4.197 456 1.278 2.882 0.024 4.184 457 1.279 2.879 0.024 4.182 458 1.278 2.876 0.024 4.178 459 1.238 2.934 0.020 4.193 460 1.235 2.951 0.021 4.206 461 1.279 2.881 0.024 4.184 462 1.277 2.887 0.024 4.188 463 1.278 2.895 0.024 4.197 464 1.280 2.882 0.024 4.186 465 0.970 2.258 0.027 3.254 466 0.962 2.214 0.030 3.207 467 0.960 2.185 0.027 3.172 468 0.961 2.201 0.029 3.191 469 0.960 2.196 0.028 3.184 470 0.961 2.201 0.029 3.190 471 0.959 2.182 0.027 3.168 472 0.963 2.204 0.029 3.196 473 0.965 2.231 0.032 3.227 474 0.964 2.225 0.031 3.220 475 0.962 2.206 0.029 3.197 476 0.961 2.209 0.029 3.200 -------------------------------------------------- tot 263.38 511.93 11.60 786.91 total amount of memory used by VASP MPI-rank0 9305726. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 48543. kBytes fftplans : 42629. kBytes grid : 109960. kBytes one-center: 1462. kBytes wavefun : 9073132. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 18624.170 User time (sec): 18270.968 System time (sec): 353.202 Elapsed time (sec): 18632.635 Maximum memory used (kb): 19632508. Average memory used (kb): N/A Minor page faults: 1434490 Major page faults: 5 Voluntary context switches: 190239