vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.25 20:26:35 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: LRPA = .TRUE. SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 0.75 0.73 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06 0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06 1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06 1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.34 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06 0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06 1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.70 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06 0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06 1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05 1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.51 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06 0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06 1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06 1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 3 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) POSCAR: Optical_BPADAODA_6_geofrom953_RPA_true positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.990 0.094 0.815- 4 1.38 2 1.39 8 1.47 2 0.007 0.170 0.802- 3 1.38 1 1.39 7 1.46 3 0.038 0.195 0.734- 259 1.08 2 1.38 6 1.39 4 0.006 0.038 0.762- 260 1.09 1 1.38 5 1.41 5 0.042 0.064 0.695- 443 1.37 6 1.40 4 1.41 6 0.055 0.141 0.680- 261 1.09 3 1.39 5 1.40 7 0.003 0.212 0.873- 441 1.22 429 1.42 2 1.46 8 0.963 0.088 0.895- 442 1.23 429 1.43 1 1.47 9 0.019 0.964 0.608- 443 1.38 12 1.39 10 1.39 10 0.050 0.910 0.559- 263 1.09 11 1.39 9 1.39 11 0.003 0.855 0.527- 262 1.09 10 1.39 14 1.41 12 0.941 0.967 0.622- 264 1.09 13 1.38 9 1.39 13 0.895 0.911 0.591- 265 1.09 12 1.38 14 1.40 14 0.924 0.854 0.544- 13 1.40 11 1.41 15 1.52 15 0.869 0.799 0.506- 14 1.52 16 1.53 29 1.54 28 1.54 16 0.847 0.834 0.429- 17 1.39 19 1.40 15 1.53 17 0.772 0.832 0.403- 267 1.09 18 1.39 16 1.39 18 0.753 0.858 0.331- 266 1.09 17 1.39 21 1.39 19 0.900 0.869 0.382- 268 1.09 20 1.39 16 1.40 20 0.883 0.893 0.308- 269 1.08 19 1.39 21 1.40 21 0.809 0.884 0.281- 444 1.39 18 1.39 20 1.40 22 0.793 0.879 0.139- 23 1.37 444 1.37 25 1.45 23 0.749 0.908 0.082- 271 1.08 22 1.37 24 1.42 24 0.749 0.875 0.008- 270 1.08 27 1.36 23 1.42 25 0.824 0.802 0.131- 272 1.07 22 1.45 26 1.49 122 1.74 26 0.840 0.782 0.051- 30 1.36 27 1.44 25 1.49 27 0.791 0.812 0.993- 24 1.36 26 1.44 31 1.47 28 0.798 0.785 0.556- 275 1.10 274 1.10 273 1.10 15 1.54 29 0.906 0.722 0.488- 276 1.10 277 1.10 278 1.10 15 1.54 30 0.898 0.744 0.014- 26 1.36 446 1.38 430 1.44 31 0.813 0.779 0.919- 445 1.24 430 1.43 27 1.47 32 0.897 0.665 0.894- 33 1.41 35 1.41 430 1.42 33 0.868 0.652 0.821- 280 1.09 34 1.40 32 1.41 34 0.882 0.583 0.784- 279 1.09 37 1.40 33 1.40 35 0.941 0.608 0.929- 281 1.09 36 1.39 32 1.41 36 0.958 0.540 0.890- 282 1.09 37 1.39 35 1.39 37 0.928 0.528 0.817- 36 1.39 34 1.40 447 1.40 38 0.908 0.394 0.796- 39 1.39 41 1.39 447 1.39 39 0.887 0.376 0.870- 284 1.08 38 1.39 40 1.39 40 0.853 0.306 0.885- 283 1.09 43 1.39 39 1.39 41 0.895 0.341 0.738- 285 1.08 38 1.39 42 1.39 42 0.858 0.273 0.753- 286 1.09 43 1.39 41 1.39 43 0.835 0.255 0.827- 427 1.09 40 1.39 42 1.39 44 0.146 0.138 0.988- 47 1.38 45 1.38 51 1.46 45 0.161 0.139 0.065- 44 1.38 46 1.39 50 1.48 46 0.199 0.201 0.095- 287 1.09 45 1.39 49 1.40 47 0.164 0.196 0.938- 288 1.08 44 1.38 48 1.39 48 0.207 0.255 0.966- 450 1.37 47 1.39 49 1.42 49 0.223 0.259 0.046- 289 1.09 46 1.40 48 1.42 50 0.142 0.063 0.096- 448 1.22 431 1.45 45 1.48 51 0.125 0.061 0.965- 449 1.23 431 1.41 44 1.46 52 0.235 0.317 0.843- 55 1.39 450 1.40 53 1.40 53 0.217 0.261 0.789- 291 1.08 54 1.40 52 1.40 54 0.205 0.281 0.713- 290 1.09 53 1.40 57 1.40 55 0.250 0.390 0.816- 292 1.09 56 1.39 52 1.39 56 0.233 0.410 0.742- 293 1.09 55 1.39 57 1.40 57 0.206 0.357 0.689- 56 1.40 54 1.40 58 1.56 58 0.161 0.385 0.617- 71 1.53 72 1.54 59 1.55 57 1.56 59 0.192 0.358 0.539- 60 1.41 62 1.41 58 1.55 60 0.229 0.409 0.490- 295 1.09 61 1.40 59 1.41 61 0.277 0.385 0.431- 294 1.09 64 1.39 60 1.40 62 0.192 0.281 0.514- 296 1.09 63 1.40 59 1.41 63 0.239 0.256 0.456- 297 1.09 64 1.40 62 1.40 64 0.289 0.307 0.420- 61 1.39 63 1.40 451 1.40 65 0.420 0.276 0.390- 451 1.39 66 1.40 68 1.40 66 0.448 0.294 0.463- 299 1.07 65 1.40 67 1.40 67 0.525 0.285 0.482- 298 1.09 70 1.38 66 1.40 68 0.471 0.253 0.333- 300 1.08 69 1.38 65 1.40 69 0.547 0.243 0.354- 68 1.38 70 1.39 73 1.48 70 0.574 0.259 0.427- 67 1.38 69 1.39 74 1.47 71 0.154 0.472 0.619- 302 1.09 303 1.10 301 1.10 58 1.53 72 0.081 0.354 0.637- 305 1.08 306 1.10 304 1.10 58 1.54 73 0.612 0.223 0.306- 453 1.23 432 1.42 69 1.48 74 0.658 0.255 0.425- 452 1.23 432 1.43 70 1.47 75 0.755 0.228 0.322- 78 1.40 76 1.40 432 1.43 76 0.769 0.226 0.243- 308 1.08 77 1.39 75 1.40 77 0.843 0.224 0.214- 307 1.09 80 1.39 76 1.39 78 0.818 0.233 0.370- 309 1.08 79 1.39 75 1.40 79 0.891 0.232 0.341- 310 1.08 80 1.39 78 1.39 80 0.904 0.227 0.263- 79 1.39 77 1.39 454 1.39 81 0.992 0.207 0.166- 84 1.38 82 1.38 454 1.38 82 0.985 0.132 0.142- 312 1.09 81 1.38 83 1.39 83 0.982 0.115 0.064- 311 1.08 82 1.39 86 1.40 84 0.010 0.262 0.113- 313 1.08 81 1.38 85 1.38 85 0.003 0.247 0.036- 314 1.08 84 1.38 86 1.40 86 0.984 0.174 0.010- 85 1.40 83 1.40 429 1.43 87 0.100 0.443 0.121- 90 1.39 88 1.39 94 1.47 88 0.061 0.424 0.054- 89 1.38 87 1.39 93 1.44 89 0.097 0.418 0.984- 315 1.09 92 1.38 88 1.38 90 0.175 0.467 0.120- 316 1.09 87 1.39 91 1.40 91 0.205 0.477 0.047- 457 1.38 90 1.40 92 1.40 92 0.170 0.446 0.982- 317 1.08 89 1.38 91 1.40 93 0.981 0.418 0.071- 455 1.24 433 1.41 88 1.44 94 0.045 0.440 0.184- 456 1.24 433 1.42 87 1.47 95 0.236 0.574 0.975- 98 1.38 96 1.39 457 1.41 96 0.169 0.616 0.983- 319 1.09 97 1.39 95 1.39 97 0.140 0.654 0.919- 318 1.09 96 1.39 100 1.41 98 0.267 0.562 0.904- 320 1.08 95 1.38 99 1.39 99 0.236 0.597 0.841- 321 1.09 98 1.39 100 1.40 100 0.176 0.648 0.848- 99 1.40 97 1.41 101 1.53 101 0.158 0.703 0.783- 100 1.53 115 1.54 114 1.54 102 1.55 102 0.210 0.772 0.802- 103 1.40 105 1.40 101 1.55 103 0.195 0.817 0.865- 323 1.09 104 1.39 102 1.40 104 0.239 0.879 0.885- 322 1.09 103 1.39 107 1.40 105 0.277 0.789 0.762- 324 1.09 106 1.40 102 1.40 106 0.323 0.851 0.782- 325 1.09 107 1.39 105 1.40 107 0.304 0.898 0.843- 106 1.39 104 1.40 458 1.42 108 0.411 0.962 0.902- 111 1.37 458 1.39 109 1.42 109 0.445 0.029 0.932- 327 1.09 110 1.40 108 1.42 110 0.495 0.025 0.994- 326 1.09 113 1.39 109 1.40 111 0.442 0.893 0.917- 328 1.08 108 1.37 112 1.39 112 0.499 0.889 0.972- 111 1.39 116 1.40 113 1.42 113 0.520 0.953 0.018- 110 1.39 112 1.42 117 1.47 114 0.073 0.725 0.783- 331 1.09 330 1.10 329 1.10 101 1.54 115 0.173 0.669 0.704- 332 1.10 334 1.10 333 1.10 101 1.54 116 0.543 0.828 0.998- 434 1.36 112 1.40 256 1.45 117 0.568 0.925 0.080- 459 1.22 113 1.47 434 1.50 118 0.637 0.789 0.092- 121 1.35 434 1.43 119 1.52 119 0.640 0.713 0.050- 336 1.11 120 1.47 118 1.52 253 1.64 120 0.691 0.659 0.087- 335 1.08 123 1.40 119 1.47 121 0.676 0.798 0.157- 337 1.08 118 1.35 122 1.49 122 0.748 0.755 0.174- 338 1.10 121 1.49 123 1.49 25 1.74 123 0.743 0.676 0.146- 461 1.26 120 1.40 122 1.49 124 0.013 0.802 0.033- 127 1.38 125 1.39 446 1.43 125 0.029 0.838 0.964- 340 1.09 126 1.38 124 1.39 126 0.066 0.908 0.965- 339 1.08 125 1.38 129 1.41 127 0.037 0.835 0.101- 341 1.08 124 1.38 128 1.39 128 0.075 0.904 0.102- 342 1.09 127 1.39 129 1.40 129 0.088 0.943 0.034- 128 1.40 126 1.41 431 1.41 130 0.922 0.303 0.543- 133 1.37 131 1.39 137 1.46 131 0.974 0.263 0.500- 130 1.39 132 1.39 136 1.48 132 0.024 0.302 0.452- 343 1.09 131 1.39 135 1.40 133 0.924 0.381 0.552- 344 1.09 130 1.37 134 1.39 134 0.979 0.419 0.511- 464 1.38 133 1.39 135 1.41 135 0.024 0.382 0.455- 345 1.09 132 1.40 134 1.41 136 0.955 0.181 0.507- 462 1.22 435 1.45 131 1.48 137 0.861 0.252 0.568- 463 1.23 435 1.42 130 1.46 138 0.987 0.540 0.466- 141 1.38 139 1.39 464 1.39 139 0.919 0.537 0.424- 347 1.09 140 1.38 138 1.39 140 0.916 0.572 0.355- 346 1.09 139 1.38 143 1.40 141 0.049 0.581 0.443- 348 1.09 138 1.38 142 1.39 142 0.046 0.616 0.372- 349 1.09 141 1.39 143 1.39 143 0.981 0.610 0.326- 142 1.39 140 1.40 144 1.51 144 0.972 0.652 0.252- 143 1.51 145 1.51 157 1.52 158 1.53 145 0.045 0.692 0.230- 146 1.40 148 1.40 144 1.51 146 0.092 0.662 0.174- 351 1.09 147 1.38 145 1.40 147 0.158 0.699 0.152- 350 1.09 146 1.38 150 1.38 148 0.068 0.760 0.265- 352 1.09 149 1.39 145 1.40 149 0.134 0.798 0.244- 353 1.09 150 1.39 148 1.39 150 0.178 0.766 0.187- 147 1.38 149 1.39 465 1.41 151 0.299 0.748 0.209- 154 1.40 465 1.40 152 1.40 152 0.298 0.755 0.288- 355 1.09 153 1.38 151 1.40 153 0.328 0.699 0.334- 354 1.09 152 1.38 156 1.38 154 0.336 0.688 0.171- 356 1.09 155 1.39 151 1.40 155 0.365 0.632 0.218- 154 1.39 156 1.39 159 1.48 156 0.360 0.637 0.297- 153 1.38 155 1.39 160 1.46 157 0.908 0.708 0.271- 358 1.08 359 1.09 357 1.09 144 1.52 158 0.944 0.602 0.187- 360 1.09 362 1.09 361 1.10 144 1.53 159 0.399 0.557 0.199- 467 1.23 436 1.42 155 1.48 160 0.396 0.570 0.330- 466 1.23 436 1.42 156 1.46 161 0.485 0.474 0.275- 162 1.40 164 1.40 436 1.42 162 0.529 0.457 0.211- 364 1.08 163 1.39 161 1.40 163 0.601 0.425 0.218- 363 1.08 162 1.39 166 1.39 164 0.511 0.450 0.347- 365 1.08 165 1.38 161 1.40 165 0.583 0.420 0.354- 366 1.09 164 1.38 166 1.39 166 0.630 0.410 0.290- 468 1.36 163 1.39 165 1.39 167 0.763 0.401 0.262- 468 1.37 168 1.39 170 1.39 168 0.828 0.421 0.302- 368 1.09 169 1.38 167 1.39 169 0.897 0.432 0.266- 367 1.08 168 1.38 172 1.39 170 0.767 0.390 0.184- 369 1.09 171 1.38 167 1.39 171 0.836 0.402 0.147- 370 1.08 170 1.38 172 1.39 172 0.901 0.422 0.187- 169 1.39 171 1.39 433 1.41 173 0.383 0.565 0.730- 176 1.36 174 1.39 180 1.46 174 0.389 0.637 0.698- 173 1.39 175 1.41 179 1.49 175 0.374 0.646 0.620- 371 1.09 178 1.41 174 1.41 176 0.370 0.500 0.690- 372 1.09 173 1.36 177 1.40 177 0.364 0.507 0.611- 471 1.37 176 1.40 178 1.41 178 0.360 0.580 0.577- 373 1.10 175 1.41 177 1.41 179 0.421 0.686 0.760- 469 1.22 437 1.45 174 1.49 180 0.405 0.566 0.811- 470 1.22 437 1.39 173 1.46 181 0.392 0.378 0.607- 184 1.38 182 1.39 471 1.41 182 0.462 0.382 0.644- 375 1.08 181 1.39 183 1.39 183 0.490 0.320 0.684- 374 1.09 182 1.39 186 1.40 184 0.353 0.310 0.606- 376 1.08 185 1.38 181 1.38 185 0.384 0.246 0.640- 377 1.09 184 1.38 186 1.40 186 0.453 0.250 0.680- 183 1.40 185 1.40 187 1.53 187 0.481 0.178 0.721- 186 1.53 188 1.53 200 1.54 201 1.54 188 0.421 0.168 0.784- 191 1.40 189 1.41 187 1.53 189 0.423 0.214 0.850- 379 1.10 190 1.40 188 1.41 190 0.375 0.199 0.912- 378 1.09 189 1.40 193 1.40 191 0.359 0.119 0.775- 380 1.09 192 1.39 188 1.40 192 0.307 0.107 0.834- 381 1.09 191 1.39 193 1.40 193 0.323 0.139 0.905- 472 1.38 190 1.40 192 1.40 194 0.314 0.070 0.029- 472 1.37 195 1.39 197 1.40 195 0.290 0.994 0.037- 383 1.08 196 1.39 194 1.39 196 0.306 0.951 0.101- 382 1.09 195 1.39 199 1.39 197 0.357 0.106 0.086- 384 1.08 198 1.38 194 1.40 198 0.373 0.061 0.149- 197 1.38 199 1.39 202 1.47 199 0.349 0.986 0.157- 196 1.39 198 1.39 203 1.47 200 0.561 0.185 0.757- 387 1.10 386 1.10 385 1.10 187 1.54 201 0.484 0.113 0.663- 388 1.10 390 1.10 389 1.10 187 1.54 202 0.424 0.081 0.212- 474 1.22 438 1.41 198 1.47 203 0.384 0.956 0.228- 473 1.22 438 1.42 199 1.47 204 0.486 0.003 0.314- 207 1.40 205 1.40 438 1.42 205 0.475 0.954 0.375- 392 1.09 206 1.39 204 1.40 206 0.533 0.942 0.428- 391 1.09 205 1.39 209 1.40 207 0.557 0.039 0.304- 393 1.09 208 1.39 204 1.40 208 0.615 0.029 0.357- 394 1.09 207 1.39 209 1.40 209 0.602 0.982 0.419- 475 1.38 206 1.40 208 1.40 210 0.711 0.022 0.491- 211 1.39 213 1.39 475 1.39 211 0.781 0.018 0.455- 396 1.08 212 1.38 210 1.39 212 0.840 0.065 0.478- 395 1.08 211 1.38 215 1.40 213 0.698 0.075 0.549- 397 1.09 214 1.39 210 1.39 214 0.756 0.123 0.571- 398 1.08 213 1.39 215 1.41 215 0.827 0.119 0.535- 212 1.40 214 1.41 435 1.43 216 0.777 0.069 0.122- 219 1.39 217 1.40 223 1.50 217 0.807 0.038 0.054- 218 1.39 216 1.40 222 1.49 218 0.768 0.042 0.986- 399 1.09 217 1.39 221 1.39 219 0.705 0.102 0.122- 400 1.09 216 1.39 220 1.40 220 0.667 0.106 0.053- 478 1.39 219 1.40 221 1.40 221 0.696 0.075 0.985- 401 1.09 218 1.39 220 1.40 222 0.875 0.991 0.075- 476 1.22 439 1.40 217 1.49 223 0.828 0.048 0.187- 477 1.22 439 1.40 216 1.50 224 0.615 0.224 0.034- 478 1.39 225 1.40 227 1.40 225 0.558 0.278 0.047- 403 1.09 224 1.40 226 1.40 226 0.573 0.355 0.031- 402 1.09 225 1.40 229 1.41 227 0.686 0.246 0.006- 404 1.09 228 1.38 224 1.40 228 0.699 0.322 0.991- 405 1.08 227 1.38 229 1.39 229 0.644 0.378 0.003- 228 1.39 226 1.41 230 1.53 230 0.666 0.459 0.978- 244 1.50 231 1.52 229 1.53 243 1.54 231 0.656 0.460 0.892- 232 1.39 234 1.40 230 1.52 232 0.718 0.444 0.846- 407 1.08 233 1.39 231 1.39 233 0.711 0.440 0.767- 406 1.09 232 1.39 236 1.39 234 0.585 0.471 0.859- 408 1.09 235 1.39 231 1.40 235 0.576 0.467 0.780- 409 1.09 234 1.39 236 1.40 236 0.640 0.453 0.735- 233 1.39 235 1.40 479 1.40 237 0.621 0.515 0.615- 479 1.37 238 1.41 240 1.41 238 0.582 0.578 0.646- 411 1.09 239 1.40 237 1.41 239 0.562 0.639 0.599- 410 1.09 242 1.38 238 1.40 240 0.648 0.515 0.540- 412 1.09 241 1.38 237 1.41 241 0.629 0.577 0.496- 240 1.38 242 1.40 245 1.48 242 0.584 0.637 0.524- 239 1.38 241 1.40 246 1.47 243 0.748 0.480 0.003- 415 1.09 413 1.10 414 1.10 230 1.54 244 0.613 0.514 0.015- 416 1.09 417 1.09 418 1.10 230 1.50 245 0.648 0.595 0.416- 481 1.22 440 1.43 241 1.48 246 0.563 0.687 0.460- 480 1.23 440 1.43 242 1.47 247 0.585 0.680 0.319- 248 1.39 250 1.41 440 1.42 248 0.600 0.628 0.261- 420 1.09 249 1.39 247 1.39 249 0.572 0.641 0.188- 419 1.09 248 1.39 252 1.39 250 0.547 0.749 0.301- 421 1.08 251 1.39 247 1.41 251 0.519 0.762 0.229- 422 1.09 250 1.39 252 1.39 252 0.531 0.708 0.172- 482 1.37 251 1.39 249 1.39 253 0.550 0.697 0.036- 482 1.47 254 1.49 256 1.53 119 1.64 254 0.507 0.625 0.022- 424 1.08 255 1.34 253 1.49 255 0.457 0.610 0.966- 423 1.09 254 1.34 258 1.49 256 0.540 0.751 0.968- 425 1.12 116 1.45 257 1.48 253 1.53 257 0.478 0.739 0.912- 426 1.10 460 1.43 258 1.44 256 1.48 258 0.441 0.666 0.904- 437 1.44 257 1.44 460 1.47 255 1.49 259 0.048 0.256 0.727- 3 1.08 260 0.994 0.978 0.772- 4 1.09 261 0.080 0.155 0.625- 6 1.09 262 0.028 0.814 0.488- 11 1.09 263 0.111 0.914 0.544- 10 1.09 264 0.916 0.012 0.656- 12 1.09 265 0.834 0.915 0.601- 13 1.09 266 0.694 0.859 0.312- 18 1.09 267 0.727 0.812 0.440- 17 1.09 268 0.958 0.878 0.402- 19 1.09 269 0.929 0.918 0.275- 20 1.08 270 0.710 0.898 0.966- 24 1.08 271 0.706 0.948 0.100- 23 1.08 272 0.872 0.792 0.168- 25 1.07 273 0.814 0.769 0.614- 28 1.10 274 0.763 0.739 0.532- 28 1.10 275 0.761 0.835 0.559- 28 1.10 276 0.955 0.728 0.450- 29 1.10 277 0.865 0.684 0.460- 29 1.10 278 0.926 0.694 0.540- 29 1.10 279 0.856 0.571 0.728- 34 1.09 280 0.831 0.695 0.794- 33 1.09 281 0.962 0.614 0.987- 35 1.09 282 0.993 0.497 0.917- 36 1.09 283 0.843 0.290 0.944- 40 1.09 284 0.899 0.415 0.916- 39 1.08 285 0.914 0.356 0.681- 41 1.08 286 0.845 0.234 0.707- 42 1.09 287 0.213 0.203 0.156- 46 1.09 288 0.151 0.188 0.878- 47 1.08 289 0.257 0.307 0.068- 49 1.09 290 0.190 0.235 0.674- 54 1.09 291 0.214 0.201 0.804- 53 1.08 292 0.275 0.432 0.854- 55 1.09 293 0.239 0.469 0.725- 56 1.09 294 0.310 0.427 0.399- 61 1.09 295 0.226 0.470 0.500- 60 1.09 296 0.157 0.239 0.544- 62 1.09 297 0.241 0.196 0.439- 63 1.09 298 0.545 0.301 0.539- 67 1.09 299 0.409 0.315 0.505- 66 1.07 300 0.453 0.244 0.276- 68 1.08 301 0.128 0.490 0.672- 71 1.10 302 0.117 0.491 0.573- 71 1.09 303 0.209 0.502 0.612- 71 1.10 304 0.071 0.297 0.615- 72 1.10 305 0.038 0.392 0.614- 72 1.08 306 0.073 0.355 0.698- 72 1.10 307 0.850 0.220 0.152- 77 1.09 308 0.722 0.225 0.204- 76 1.08 309 0.809 0.240 0.431- 78 1.08 310 0.941 0.236 0.377- 79 1.08 311 0.979 0.057 0.046- 83 1.08 312 0.981 0.088 0.186- 82 1.09 313 0.027 0.317 0.134- 84 1.08 314 0.013 0.292 0.994- 85 1.08 315 0.069 0.396 0.934- 89 1.09 316 0.204 0.488 0.171- 90 1.09 317 0.197 0.453 0.928- 92 1.08 318 0.089 0.687 0.927- 97 1.09 319 0.138 0.616 0.036- 96 1.09 320 0.312 0.520 0.901- 98 1.08 321 0.259 0.584 0.785- 99 1.09 322 0.220 0.912 0.934- 104 1.09 323 0.147 0.803 0.903- 103 1.09 324 0.297 0.754 0.715- 105 1.09 325 0.376 0.863 0.752- 106 1.09 326 0.512 0.077 0.023- 110 1.09 327 0.433 0.086 0.911- 109 1.09 328 0.418 0.845 0.886- 111 1.08 329 0.038 0.675 0.770- 114 1.10 330 0.060 0.769 0.740- 114 1.10 331 0.052 0.746 0.838- 114 1.09 332 0.232 0.655 0.692- 115 1.10 333 0.153 0.708 0.659- 115 1.10 334 0.139 0.616 0.698- 115 1.10 335 0.695 0.601 0.068- 120 1.08 336 0.665 0.720 0.992- 119 1.11 337 0.662 0.847 0.192- 121 1.08 338 0.766 0.757 0.234- 122 1.10 339 0.077 0.934 0.911- 126 1.08 340 0.009 0.814 0.911- 125 1.09 341 0.028 0.804 0.153- 127 1.08 342 0.095 0.929 0.156- 128 1.09 343 0.059 0.273 0.411- 132 1.09 344 0.888 0.411 0.592- 133 1.09 345 0.059 0.414 0.416- 135 1.09 346 0.864 0.570 0.322- 140 1.09 347 0.871 0.505 0.447- 139 1.09 348 0.099 0.586 0.479- 141 1.09 349 0.094 0.649 0.352- 142 1.09 350 0.196 0.675 0.109- 147 1.09 351 0.077 0.608 0.146- 146 1.09 352 0.032 0.785 0.310- 148 1.09 353 0.151 0.852 0.270- 149 1.09 354 0.325 0.701 0.396- 153 1.09 355 0.269 0.805 0.312- 152 1.09 356 0.339 0.686 0.109- 154 1.09 357 0.856 0.675 0.284- 157 1.09 358 0.896 0.740 0.220- 157 1.08 359 0.921 0.746 0.318- 157 1.09 360 0.976 0.549 0.182- 158 1.09 361 0.948 0.632 0.132- 158 1.10 362 0.885 0.587 0.195- 158 1.09 363 0.633 0.415 0.167- 163 1.08 364 0.508 0.473 0.155- 162 1.08 365 0.476 0.459 0.397- 164 1.08 366 0.606 0.406 0.410- 165 1.09 367 0.947 0.448 0.297- 169 1.08 368 0.823 0.429 0.364- 168 1.09 369 0.721 0.368 0.150- 170 1.09 370 0.840 0.394 0.086- 171 1.08 371 0.376 0.701 0.591- 175 1.09 372 0.370 0.445 0.719- 176 1.09 373 0.350 0.583 0.515- 178 1.10 374 0.542 0.327 0.718- 183 1.09 375 0.493 0.436 0.644- 182 1.08 376 0.300 0.304 0.574- 184 1.08 377 0.353 0.193 0.636- 185 1.09 378 0.378 0.233 0.963- 190 1.09 379 0.462 0.262 0.855- 189 1.10 380 0.352 0.087 0.722- 191 1.09 381 0.260 0.068 0.828- 192 1.09 382 0.287 0.892 0.106- 196 1.09 383 0.259 0.971 0.990- 195 1.08 384 0.377 0.164 0.082- 197 1.08 385 0.604 0.206 0.716- 200 1.10 386 0.579 0.128 0.775- 200 1.10 387 0.562 0.222 0.807- 200 1.10 388 0.429 0.100 0.636- 201 1.10 389 0.505 0.060 0.688- 201 1.10 390 0.522 0.129 0.616- 201 1.10 391 0.527 0.903 0.476- 206 1.09 392 0.421 0.924 0.382- 205 1.09 393 0.566 0.075 0.254- 207 1.09 394 0.669 0.057 0.348- 208 1.09 395 0.896 0.060 0.452- 212 1.08 396 0.790 0.980 0.407- 211 1.08 397 0.641 0.079 0.574- 213 1.09 398 0.744 0.167 0.613- 214 1.08 399 0.792 0.015 0.935- 218 1.09 400 0.677 0.122 0.174- 219 1.09 401 0.663 0.079 0.933- 221 1.09 402 0.527 0.396 0.041- 226 1.09 403 0.504 0.261 0.071- 225 1.09 404 0.731 0.205 0.995- 227 1.09 405 0.754 0.339 0.968- 228 1.08 406 0.759 0.424 0.731- 233 1.09 407 0.773 0.434 0.871- 232 1.08 408 0.535 0.483 0.893- 234 1.09 409 0.519 0.473 0.756- 235 1.09 410 0.529 0.687 0.622- 239 1.09 411 0.566 0.578 0.706- 238 1.09 412 0.680 0.467 0.518- 240 1.09 413 0.751 0.484 0.065- 243 1.10 414 0.766 0.534 0.978- 243 1.10 415 0.791 0.438 0.986- 243 1.09 416 0.554 0.498 0.006- 244 1.09 417 0.620 0.570 0.989- 244 1.09 418 0.623 0.518 0.076- 244 1.10 419 0.583 0.599 0.145- 249 1.09 420 0.634 0.578 0.271- 248 1.09 421 0.538 0.791 0.345- 250 1.08 422 0.491 0.815 0.215- 251 1.09 423 0.422 0.559 0.971- 255 1.09 424 0.505 0.586 0.069- 254 1.08 425 0.590 0.743 0.930- 256 1.12 426 0.485 0.771 0.859- 257 1.10 427 0.806 0.201 0.838- 43 1.09 428 0.928 0.978 0.183- 439 1.02 429 0.979 0.160 0.930- 7 1.42 86 1.43 8 1.43 430 0.878 0.733 0.935- 32 1.42 31 1.43 30 1.44 431 0.119 0.017 0.032- 51 1.41 129 1.41 50 1.45 432 0.679 0.231 0.351- 73 1.42 74 1.43 75 1.43 433 0.972 0.429 0.150- 93 1.41 172 1.41 94 1.42 434 0.587 0.845 0.060- 116 1.36 118 1.43 117 1.50 435 0.883 0.177 0.546- 137 1.42 215 1.43 136 1.45 436 0.421 0.524 0.269- 160 1.42 161 1.42 159 1.42 437 0.420 0.642 0.829- 180 1.39 258 1.44 179 1.45 438 0.429 0.015 0.258- 202 1.41 203 1.42 204 1.42 439 0.887 0.006 0.153- 428 1.02 223 1.40 222 1.40 440 0.603 0.660 0.395- 247 1.42 246 1.43 245 1.43 441 0.022 0.279 0.882- 7 1.22 442 0.932 0.033 0.925- 8 1.23 443 0.070 0.014 0.641- 5 1.37 9 1.38 444 0.782 0.909 0.210- 22 1.37 21 1.39 445 0.784 0.788 0.856- 31 1.24 446 0.972 0.732 0.036- 30 1.38 124 1.43 447 0.944 0.462 0.776- 38 1.39 37 1.40 448 0.145 0.041 0.162- 50 1.22 449 0.121 0.038 0.898- 51 1.23 450 0.242 0.310 0.922- 48 1.37 52 1.40 451 0.344 0.281 0.369- 65 1.39 64 1.40 452 0.702 0.273 0.477- 74 1.23 453 0.610 0.204 0.238- 73 1.23 454 0.980 0.226 0.241- 81 1.38 80 1.39 455 0.930 0.407 0.024- 93 1.24 456 0.059 0.444 0.252- 94 1.24 457 0.263 0.529 0.036- 91 1.38 95 1.41 458 0.345 0.965 0.858- 108 1.39 107 1.42 459 0.589 0.955 0.140- 117 1.22 460 0.400 0.732 0.934- 257 1.43 258 1.47 461 0.780 0.623 0.177- 123 1.26 462 0.991 0.127 0.484- 136 1.22 463 0.801 0.272 0.598- 137 1.23 464 0.990 0.494 0.530- 134 1.38 138 1.39 465 0.251 0.796 0.168- 151 1.40 150 1.41 466 0.404 0.557 0.399- 160 1.23 467 0.405 0.527 0.136- 159 1.23 468 0.701 0.386 0.307- 166 1.36 167 1.37 469 0.451 0.749 0.753- 179 1.22 470 0.413 0.510 0.851- 180 1.22 471 0.363 0.442 0.569- 177 1.37 181 1.41 472 0.286 0.105 0.966- 194 1.37 193 1.38 473 0.378 0.892 0.255- 203 1.22 474 0.457 0.141 0.221- 202 1.22 475 0.655 0.968 0.476- 209 1.38 210 1.39 476 0.911 0.945 0.039- 222 1.22 477 0.822 0.060 0.255- 223 1.22 478 0.600 0.148 0.050- 224 1.39 220 1.39 479 0.636 0.450 0.655- 237 1.37 236 1.40 480 0.518 0.741 0.461- 246 1.23 481 0.695 0.563 0.376- 245 1.22 482 0.506 0.727 0.100- 252 1.37 253 1.47 LATTYP: Found a simple cubic cell. ALAT = 17.5623299200 Lattice vectors: A1 = ( 17.5623299200, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 17.5623299200, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 17.5623299200) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 5416.8448 direct lattice vectors reciprocal lattice vectors 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 length of vectors 17.562329920 17.562329920 17.562329920 0.056940053 0.056940053 0.056940053 position of ions in fractional coordinates (direct lattice) 0.989650090 0.094010610 0.815203030 0.007413990 0.169762270 0.802187050 0.037505750 0.195405300 0.734489670 0.005614180 0.038197360 0.761975040 0.041793410 0.063586200 0.695157480 0.054728710 0.140623050 0.680158500 0.002545760 0.212412860 0.873372680 0.963232420 0.088148650 0.894618820 0.019338710 0.963726860 0.608376910 0.050328710 0.910256830 0.558626900 0.002649940 0.855034140 0.527478030 0.941413120 0.966515870 0.622369030 0.895085740 0.911056150 0.590816120 0.924272890 0.853645070 0.544229420 0.868722020 0.799098920 0.505809580 0.846614820 0.834372890 0.429005570 0.771781440 0.832014240 0.402640000 0.752660330 0.858292670 0.330561000 0.900440480 0.869130300 0.381539030 0.882842430 0.893466770 0.308075160 0.808645590 0.884475670 0.280802000 0.793129420 0.878794320 0.139453390 0.749053170 0.907884560 0.082166800 0.749277630 0.875463710 0.007935280 0.823651610 0.802413190 0.130974890 0.840463710 0.781693970 0.050709720 0.791398870 0.812044510 0.992721570 0.797736270 0.785047380 0.555835710 0.906141940 0.721990220 0.488231000 0.897702780 0.744411300 0.013804500 0.813266160 0.779152680 0.918816750 0.897167440 0.665201370 0.894224620 0.867922140 0.652115090 0.820638850 0.881820240 0.582975120 0.783903710 0.941484820 0.607691260 0.928583000 0.957668590 0.540367740 0.889767870 0.927902100 0.527559400 0.817475350 0.908269760 0.394003530 0.795840400 0.887110860 0.375904970 0.869865620 0.853145640 0.305833700 0.885324160 0.895179080 0.341432060 0.737926930 0.857694660 0.273152880 0.753287940 0.835465750 0.254885830 0.827218590 0.145887120 0.137956370 0.987740960 0.161329350 0.138928760 0.064961310 0.199319370 0.201416860 0.095322050 0.163664410 0.195703520 0.937832180 0.207127070 0.255473290 0.966391620 0.223170340 0.259089490 0.045824330 0.141653590 0.063390870 0.096264210 0.125290810 0.060714410 0.964621100 0.234916730 0.317121240 0.843160900 0.217201980 0.261162200 0.788956310 0.204580290 0.281017640 0.713057000 0.250034760 0.390207190 0.816330310 0.232788650 0.409906780 0.741599740 0.206030610 0.357104270 0.688530140 0.160852140 0.384860220 0.617242170 0.191949290 0.357696080 0.539094190 0.229153100 0.408799540 0.490046810 0.277245160 0.384723320 0.431282020 0.191783010 0.281180170 0.514467960 0.239286880 0.255902530 0.455620430 0.288508040 0.307155790 0.419521700 0.420314590 0.276466880 0.390042450 0.448011760 0.293783110 0.462533240 0.524698210 0.285349880 0.482492190 0.471249380 0.252881500 0.333489660 0.546627270 0.243158140 0.354364650 0.574015730 0.258875570 0.427146780 0.154175750 0.471943550 0.618570510 0.080959550 0.354480300 0.636502010 0.612297280 0.223309460 0.305682390 0.657813370 0.255198460 0.425464670 0.754838460 0.228465600 0.321651540 0.769016270 0.225514480 0.243206630 0.842584480 0.224234340 0.213763500 0.817814360 0.232617920 0.370369690 0.890994520 0.231853730 0.340792160 0.904280970 0.227046000 0.263165820 0.992203380 0.206682940 0.165721170 0.985443160 0.131995230 0.141892600 0.981574440 0.115432010 0.064419580 0.009631670 0.262007280 0.112732050 0.003332650 0.247183730 0.035559430 0.983957860 0.174054110 0.010283950 0.100282970 0.442915190 0.120650670 0.061497310 0.423971730 0.054114900 0.097211560 0.417625890 0.984391930 0.175234020 0.467490330 0.120418510 0.205080880 0.476775530 0.047224930 0.170288780 0.445931240 0.982392550 0.981308160 0.418469090 0.070916460 0.044796390 0.439582070 0.183513960 0.236144710 0.574419310 0.974939280 0.169310740 0.616383180 0.982595370 0.140457960 0.654147140 0.919483210 0.267169610 0.561721940 0.904119230 0.236261390 0.597163610 0.840702360 0.176028510 0.648477370 0.848049550 0.157611680 0.703400650 0.782872770 0.210256740 0.771707060 0.801536790 0.194539690 0.816997950 0.865202720 0.239253220 0.879184430 0.885262350 0.277426920 0.789253140 0.762114230 0.323344930 0.851329120 0.781962000 0.304063660 0.897614510 0.843144110 0.410684130 0.962286340 0.902037890 0.445269020 0.028920680 0.932451940 0.495156890 0.024648670 0.994367760 0.442362440 0.892522500 0.917311720 0.499462330 0.889383520 0.972363410 0.519785860 0.952848550 0.017688710 0.072623800 0.725192950 0.783353530 0.172514880 0.668594750 0.703879220 0.542750520 0.827873260 0.998173230 0.567621120 0.925347010 0.080365710 0.637183090 0.788933030 0.091946060 0.640251100 0.713355630 0.049679660 0.691052150 0.658860870 0.087277430 0.676444430 0.797917300 0.157217770 0.747932860 0.755412700 0.174471520 0.742548920 0.675588600 0.145872400 0.013476230 0.802049140 0.032955830 0.028699930 0.838164850 0.964321840 0.065829440 0.907704230 0.964845790 0.037230020 0.834941710 0.100550210 0.074993870 0.904193360 0.102154060 0.087881940 0.942821970 0.033616160 0.921811080 0.303198430 0.543361710 0.974088800 0.263038870 0.499665400 0.023928440 0.302207210 0.451929660 0.924156540 0.380695640 0.552444440 0.979314740 0.418802600 0.510601830 0.023771650 0.381653980 0.455171330 0.954733370 0.181158370 0.506506070 0.861257700 0.252047780 0.568380530 0.986622210 0.539609910 0.465734390 0.919318250 0.536544040 0.424363360 0.916394790 0.572109090 0.354615640 0.049133340 0.581478270 0.442828550 0.045614030 0.616279430 0.371752060 0.980883010 0.609703630 0.326460330 0.972026750 0.652321180 0.252291960 0.045053990 0.692303000 0.230454390 0.091838690 0.661656210 0.173760280 0.158051490 0.698528430 0.152044360 0.067761010 0.760386360 0.265417860 0.134068550 0.798336260 0.243817380 0.178348840 0.766447730 0.186550530 0.299359400 0.747949350 0.208610620 0.297840570 0.755112600 0.287931680 0.327771080 0.698621340 0.333917270 0.335803120 0.688364240 0.170596480 0.364526240 0.631903220 0.217715960 0.359951460 0.637017680 0.296804380 0.907918140 0.707655690 0.271131770 0.944339110 0.601770860 0.186627870 0.398628810 0.557325410 0.199055610 0.396100600 0.570101370 0.330379910 0.484891120 0.474051040 0.275112760 0.528842950 0.457463370 0.210928160 0.600593090 0.425217070 0.218138830 0.510638670 0.449984140 0.346798660 0.583056260 0.419810180 0.353931520 0.629527690 0.410480740 0.290383990 0.763228410 0.400764850 0.261868990 0.827849830 0.421398580 0.302460170 0.896775780 0.431538930 0.265990600 0.767368620 0.390472370 0.183555580 0.836160350 0.401829040 0.147029190 0.901496690 0.421524470 0.187497430 0.383465860 0.565108830 0.730466700 0.388811060 0.637348230 0.698400640 0.373733560 0.645683880 0.620081320 0.370400280 0.500016490 0.690388470 0.364118810 0.506966820 0.611429750 0.360033470 0.579552740 0.577045460 0.421035680 0.686175650 0.759567300 0.405461830 0.566369540 0.810587650 0.392428800 0.377662510 0.607227700 0.462051060 0.382382500 0.644282840 0.490479880 0.319944870 0.683938800 0.352742700 0.309542670 0.606040210 0.384407790 0.246154840 0.640432930 0.453152900 0.249870590 0.680427620 0.480857210 0.178401340 0.721303500 0.420947020 0.168337810 0.784116590 0.422766240 0.213796360 0.850275450 0.374790080 0.198735180 0.911844720 0.358790440 0.119471720 0.774847140 0.307260870 0.107413190 0.833933270 0.322775410 0.138909900 0.905373620 0.314422340 0.069548150 0.028934250 0.290475430 0.994302710 0.037181350 0.306408450 0.950609750 0.100978390 0.356714780 0.105649150 0.085666420 0.372962210 0.061183230 0.148513440 0.349162110 0.986106700 0.157241430 0.560839850 0.185028290 0.756653490 0.483644500 0.112784540 0.662840820 0.423661820 0.080921190 0.211963030 0.383729340 0.956003450 0.227566260 0.486381560 0.003121950 0.313703450 0.474732960 0.953933700 0.375364820 0.533068200 0.942425700 0.427642760 0.556737600 0.038675760 0.303594430 0.614645650 0.029143960 0.356675080 0.601692750 0.981767710 0.419336480 0.710893250 0.021981410 0.490936180 0.781097690 0.018020240 0.454708400 0.840027530 0.064780070 0.478099120 0.697723140 0.074895030 0.548518080 0.756064890 0.123422640 0.571015490 0.827220630 0.119278910 0.534671240 0.777233190 0.069110690 0.121695580 0.807176750 0.038387980 0.054435410 0.768345700 0.041954110 0.985568910 0.705186070 0.101659800 0.122458050 0.667060570 0.105845330 0.052818590 0.696260970 0.075217560 0.985022010 0.874687000 0.991285520 0.075449980 0.828188500 0.047771940 0.186877570 0.614901250 0.224426080 0.034065680 0.557993750 0.278477600 0.046509780 0.572865160 0.355027300 0.030628410 0.685845040 0.246458400 0.005806070 0.698944480 0.322325950 0.991194400 0.644422170 0.378138720 0.003207670 0.666374360 0.458691570 0.978447160 0.656355890 0.460258790 0.892470590 0.718142470 0.444356280 0.845523420 0.710743550 0.439685560 0.767048560 0.584970590 0.471145160 0.859122280 0.576187420 0.466967600 0.780456520 0.639862060 0.453309720 0.734899450 0.620980350 0.514925040 0.615215250 0.581638340 0.577683500 0.645715490 0.561894460 0.639150230 0.599400260 0.647670410 0.514999340 0.539556000 0.628697710 0.577337850 0.495743590 0.583679790 0.636629380 0.523740720 0.747915010 0.479671410 0.002587380 0.612584060 0.514366330 0.014654640 0.648185580 0.595046860 0.415707760 0.563054110 0.687125960 0.460275730 0.585059190 0.680382260 0.318972160 0.599559400 0.628254050 0.260838260 0.571636500 0.641339120 0.188210840 0.546519890 0.748530300 0.301366210 0.518849920 0.761560640 0.228583580 0.531335720 0.707642070 0.171843470 0.549668770 0.697019940 0.035662690 0.506782150 0.625220180 0.021563910 0.456673000 0.610340560 0.966222920 0.539510390 0.750993540 0.968287730 0.477891280 0.739186710 0.911958850 0.441114400 0.666009430 0.904429210 0.047897940 0.255669250 0.726576800 0.994135170 0.978051350 0.772043730 0.080254400 0.154803400 0.625474170 0.027561370 0.814241820 0.487625450 0.110564310 0.914478390 0.543604560 0.916296780 0.011928570 0.656187740 0.834081260 0.914790830 0.601034390 0.693623070 0.858514830 0.311945710 0.726512060 0.812263380 0.439758450 0.958454530 0.877947030 0.401949130 0.928605320 0.917830670 0.274505270 0.710301860 0.897878920 0.965682240 0.706141650 0.948488590 0.099623410 0.871529510 0.792259270 0.167543830 0.813886320 0.768985940 0.614156070 0.763445860 0.738517880 0.531858470 0.760705280 0.835374260 0.558988240 0.954977340 0.728109750 0.449836160 0.865319900 0.684234060 0.459797490 0.926320590 0.694018660 0.540376250 0.856379410 0.571294040 0.728338060 0.831329340 0.694714530 0.794146000 0.962369410 0.614397750 0.986553070 0.992555930 0.497223700 0.917271250 0.842850650 0.290048060 0.944376000 0.899022330 0.414879070 0.915927370 0.914483880 0.355550050 0.681249350 0.845086870 0.233955380 0.707173200 0.213486730 0.202810940 0.155607590 0.150700450 0.188017610 0.878344140 0.256513670 0.306604050 0.067862480 0.189527940 0.234780560 0.674118340 0.214141000 0.201413050 0.803626540 0.274946550 0.432100160 0.854319070 0.238867920 0.469311990 0.725423320 0.309556490 0.426593790 0.398606280 0.225797800 0.469865350 0.500261810 0.157243650 0.238708400 0.543761470 0.240578720 0.196071660 0.439448610 0.544706450 0.301484030 0.538884830 0.409100590 0.314961260 0.504562920 0.452559850 0.243601430 0.275580400 0.127923450 0.490012380 0.672235810 0.116541840 0.490917280 0.572825350 0.208613180 0.501852000 0.612459010 0.071312920 0.296618770 0.615087820 0.037843740 0.392102650 0.613669110 0.073235230 0.355328350 0.698411080 0.850160380 0.220450150 0.152310380 0.721753300 0.224805990 0.203811340 0.809207070 0.239517610 0.431006330 0.940653030 0.235681840 0.377018900 0.978500320 0.056754580 0.046435030 0.981060710 0.088459410 0.185636190 0.026969380 0.316978810 0.134091100 0.013118050 0.291547090 0.994216730 0.069249720 0.395883020 0.933665520 0.204412790 0.488396730 0.171112850 0.197055690 0.453023590 0.927569000 0.088523120 0.687058990 0.927062530 0.137979550 0.615988880 0.036016930 0.312380900 0.519820860 0.900692320 0.258803500 0.583916720 0.784590260 0.220092310 0.911619820 0.934240020 0.146953280 0.803366130 0.902583420 0.296868860 0.753555040 0.715440950 0.376305860 0.862969890 0.751829340 0.512331550 0.077181950 0.022735440 0.432577150 0.085880250 0.911311960 0.418459670 0.844781790 0.886471090 0.037763200 0.674793750 0.769881640 0.060179210 0.768793060 0.740255990 0.052491630 0.746269790 0.838456500 0.232324320 0.654522960 0.692156880 0.152783920 0.707962790 0.659202670 0.139101910 0.615893110 0.697741650 0.694562740 0.600517230 0.068313320 0.664733130 0.720281350 0.991862010 0.661803390 0.846835600 0.191591810 0.766127140 0.757283400 0.234235650 0.077056010 0.934434510 0.910658360 0.009412800 0.814152580 0.910569160 0.028013720 0.804405220 0.153348760 0.094578690 0.928760170 0.155641760 0.059322720 0.272575470 0.410607970 0.887595330 0.411077110 0.592022170 0.059361610 0.414461050 0.416047260 0.863666490 0.569687300 0.321945240 0.870944230 0.504963300 0.447147750 0.099459940 0.586097910 0.478688430 0.094021580 0.649284580 0.351567490 0.196271270 0.675034840 0.109367860 0.076613470 0.608246230 0.145998450 0.032273110 0.784756020 0.310118880 0.150886680 0.851858690 0.270395750 0.325415840 0.701081370 0.395838530 0.269444140 0.804507340 0.311891900 0.338987530 0.685584560 0.108603020 0.856308910 0.675356940 0.284493570 0.896033370 0.739637480 0.220100830 0.920890350 0.746087160 0.318217140 0.975969510 0.548813230 0.182487630 0.947644680 0.631623500 0.131629360 0.884546090 0.587316990 0.194868010 0.632781230 0.415079640 0.166540470 0.508484640 0.473297240 0.154884700 0.476090370 0.458548880 0.397086930 0.605784790 0.405726360 0.409850890 0.946827150 0.448330260 0.297468370 0.822913490 0.428718650 0.363750580 0.720870930 0.367979350 0.149529010 0.839663130 0.393684290 0.086397720 0.375952840 0.700662370 0.590919390 0.370273610 0.445206310 0.719131840 0.350250930 0.583289550 0.515491470 0.542047130 0.326653480 0.717738950 0.492691560 0.436014570 0.643774640 0.300440550 0.304175050 0.574034150 0.353365090 0.192557210 0.635684560 0.378405960 0.232835340 0.963293350 0.461869210 0.262194060 0.854751300 0.352105410 0.086813850 0.722394400 0.260031220 0.067664730 0.827745330 0.286811520 0.891905960 0.106192060 0.258878970 0.970652920 0.990162640 0.376682120 0.163953180 0.081914840 0.603566400 0.205976600 0.715801680 0.579188160 0.128069510 0.775347790 0.562321770 0.222343580 0.806747500 0.428534820 0.100480260 0.636049290 0.505384020 0.059566150 0.687914440 0.521962310 0.128940070 0.615898380 0.526842740 0.903238690 0.475610610 0.420945570 0.924261350 0.382424480 0.566353280 0.074557440 0.254199720 0.669468360 0.057107580 0.347812110 0.895503810 0.060178000 0.451627460 0.789909930 0.980009450 0.406832670 0.641090780 0.079160630 0.573803210 0.744420930 0.167226550 0.612843610 0.792099410 0.015093330 0.935026800 0.676556030 0.121834470 0.173594870 0.662579270 0.078531650 0.932712620 0.527437410 0.396061370 0.041489890 0.503619950 0.261408080 0.071200820 0.730853060 0.205438460 0.995032670 0.753592300 0.339062580 0.968136730 0.759034800 0.424339020 0.731112140 0.773403260 0.434175420 0.870750350 0.534562730 0.482766530 0.893451510 0.519384260 0.473133310 0.756240710 0.529387150 0.686692210 0.622484730 0.565947980 0.577800580 0.705623580 0.680431050 0.467160770 0.517735740 0.750917760 0.484135550 0.064795790 0.766265370 0.534348300 0.978153440 0.791190080 0.438118740 0.985858570 0.553505060 0.497849080 0.005710420 0.620263600 0.570404170 0.988543060 0.622823980 0.517911830 0.076313590 0.582650580 0.598859880 0.144661820 0.634152850 0.577995960 0.270762130 0.537852380 0.791123090 0.345099120 0.491112740 0.815341470 0.214534120 0.421980290 0.559189050 0.971224490 0.504921970 0.586274440 0.069234090 0.589650920 0.743107340 0.930114220 0.485482820 0.771148880 0.858905140 0.805904450 0.201152810 0.838378610 0.928011410 0.977952320 0.183040990 0.978914130 0.159758750 0.930389880 0.878394330 0.732850890 0.934818050 0.118639170 0.017261830 0.031985610 0.678873380 0.231286690 0.350616850 0.971940830 0.428994440 0.149675600 0.587069290 0.844617590 0.059549820 0.882775860 0.177442570 0.546397650 0.421455680 0.523893410 0.269266780 0.419787320 0.641723650 0.829241570 0.429122030 0.015225860 0.258072380 0.886733930 0.005556740 0.152986630 0.603394670 0.659850910 0.395160500 0.021771270 0.278721010 0.881826650 0.932469830 0.033102390 0.925009800 0.069794530 0.014491070 0.641010760 0.782058680 0.909383400 0.210318610 0.783850450 0.788369820 0.855524220 0.972045140 0.732350870 0.036132960 0.944034140 0.461900290 0.775550300 0.145203510 0.040563100 0.162065210 0.120995540 0.038069870 0.898325020 0.241823200 0.309629990 0.922183650 0.343981190 0.280720960 0.368695360 0.701971020 0.272729660 0.476779020 0.610322150 0.203617720 0.238310520 0.980499910 0.226280660 0.241115990 0.930138510 0.406890420 0.023681300 0.059143470 0.443784510 0.252405840 0.262977970 0.528959150 0.035581710 0.345299550 0.965255660 0.857864760 0.588933180 0.954767050 0.139609300 0.399598420 0.732452330 0.933958890 0.780098360 0.623365890 0.177494110 0.991255380 0.126504170 0.484024730 0.801469120 0.272072450 0.598294080 0.990169700 0.493950500 0.530252960 0.250696240 0.796288640 0.168195390 0.404016250 0.556996260 0.398625700 0.405149470 0.527489730 0.136232530 0.701159640 0.385808130 0.306809560 0.450552140 0.748753740 0.752837460 0.413142550 0.510088380 0.851000890 0.362760730 0.441769030 0.568684140 0.285535290 0.105155070 0.965785980 0.377911730 0.892366870 0.255431530 0.457009580 0.141085020 0.220596580 0.654704900 0.968059670 0.475798250 0.911359320 0.945329520 0.038767220 0.822048730 0.059677810 0.254944450 0.600116890 0.148444160 0.050459230 0.636174920 0.449698560 0.655318270 0.518094290 0.740613710 0.460827560 0.695139240 0.562841710 0.376040950 0.505986340 0.726700880 0.100316000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 193 193 194 194 195 195 196 196 197 197 198 198 199 199 200 200 201 201 202 202 203 203 204 204 205 205 206 206 207 207 208 208 209 209 210 210 211 211 212 212 213 213 214 214 215 215 216 216 217 217 218 218 219 219 220 220 221 221 222 222 223 223 224 224 225 225 226 226 227 227 228 228 229 229 230 230 231 231 232 232 233 233 234 234 235 235 236 236 237 237 238 238 239 239 240 240 241 241 242 242 243 243 244 244 245 245 246 246 247 247 248 248 249 249 250 250 251 251 252 252 253 253 254 254 255 255 256 256 257 257 258 258 259 259 260 260 261 261 262 262 263 263 264 264 265 265 266 266 267 267 268 268 269 269 270 270 271 271 272 272 273 273 274 274 275 275 276 276 277 277 278 278 279 279 280 280 281 281 282 282 283 283 284 284 285 285 286 286 287 287 288 288 289 289 290 290 291 291 292 292 293 293 294 294 295 295 296 296 297 297 298 298 299 299 300 300 301 301 302 302 303 303 304 304 305 305 306 306 307 307 308 308 309 309 310 310 311 311 312 312 313 313 314 314 315 315 316 316 317 317 318 318 319 319 320 320 321 321 322 322 323 323 324 324 325 325 326 326 327 327 328 328 329 329 330 330 331 331 332 332 333 333 334 334 335 335 336 336 337 337 338 338 339 339 340 340 341 341 342 342 343 343 344 344 345 345 346 346 347 347 348 348 349 349 350 350 351 351 352 352 353 353 354 354 355 355 356 356 357 357 358 358 359 359 360 360 361 361 362 362 363 363 364 364 365 365 366 366 367 367 368 368 369 369 370 370 371 371 372 372 373 373 374 374 375 375 376 376 377 377 378 378 379 379 380 380 381 381 382 382 383 383 384 384 385 385 386 386 387 387 388 388 389 389 390 390 391 391 392 392 393 393 394 394 395 395 396 396 397 397 398 398 399 399 400 400 401 401 402 402 403 403 404 404 405 405 406 406 407 407 408 408 409 409 410 410 411 411 412 412 413 413 414 414 415 415 416 416 417 417 418 418 419 419 420 420 421 421 422 422 423 423 424 424 425 425 426 426 427 427 428 428 429 429 430 430 431 431 432 432 433 433 434 434 435 435 436 436 437 437 438 438 439 439 440 440 441 441 442 442 443 443 444 444 445 445 446 446 447 447 448 448 449 449 450 450 451 451 452 452 453 453 454 454 455 455 456 456 457 457 458 458 459 459 460 460 461 461 462 462 463 463 464 464 465 465 466 466 467 467 468 468 469 469 470 470 471 471 472 472 473 473 474 474 475 475 476 476 477 477 478 478 479 479 480 480 481 481 482 482 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.056940053 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 1.000000000 Length of vectors 0.056940053 0.056940053 0.056940053 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1000 number of dos NEDOS = 301 number of ions NIONS = 482 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 6590 max aug-charges IRDMAX= 4338 dimension x,y,z NGX = 120 NGY = 120 NGZ = 120 dimension x,y,z NGXF= 240 NGYF= 240 NGZF= 240 support grid NGXF= 240 NGYF= 240 NGZF= 240 ions per type = 258 170 12 42 NGX,Y,Z is equivalent to a cutoff of 11.36, 11.36, 11.36 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.72, 22.72, 22.72 a.u. SYSTEM = Optical_BPADAODA_6_geofrom953_RPA_true POSCAR = Optical_BPADAODA_6_geofrom953_RPA_true Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.64 28.64 28.64*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-01 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 = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.705E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 1.00 14.00 16.00 Ionic Valenz ZVAL = 4.00 1.00 5.00 6.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 0.75 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 1514.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 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 = 0.25E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.24 75.84 Fermi-wavevector in a.u.,A,eV,Ry = 1.070372 2.022709 15.588138 1.145696 Thomas-Fermi vector in A = 2.206080 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = T only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated 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 modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 243 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 use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 5416.84 direct lattice vectors reciprocal lattice vectors 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 0.000000000 0.000000000 0.000000000 17.562329920 0.000000000 0.000000000 0.056940053 length of vectors 17.562329920 17.562329920 17.562329920 0.056940053 0.056940053 0.056940053 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.98965009 0.09401061 0.81520303 0.00741399 0.16976227 0.80218705 0.03750575 0.19540530 0.73448967 0.00561418 0.03819736 0.76197504 0.04179341 0.06358620 0.69515748 0.05472871 0.14062305 0.68015850 0.00254576 0.21241286 0.87337268 0.96323242 0.08814865 0.89461882 0.01933871 0.96372686 0.60837691 0.05032871 0.91025683 0.55862690 0.00264994 0.85503414 0.52747803 0.94141312 0.96651587 0.62236903 0.89508574 0.91105615 0.59081612 0.92427289 0.85364507 0.54422942 0.86872202 0.79909892 0.50580958 0.84661482 0.83437289 0.42900557 0.77178144 0.83201424 0.40264000 0.75266033 0.85829267 0.33056100 0.90044048 0.86913030 0.38153903 0.88284243 0.89346677 0.30807516 0.80864559 0.88447567 0.28080200 0.79312942 0.87879432 0.13945339 0.74905317 0.90788456 0.08216680 0.74927763 0.87546371 0.00793528 0.82365161 0.80241319 0.13097489 0.84046371 0.78169397 0.05070972 0.79139887 0.81204451 0.99272157 0.79773627 0.78504738 0.55583571 0.90614194 0.72199022 0.48823100 0.89770278 0.74441130 0.01380450 0.81326616 0.77915268 0.91881675 0.89716744 0.66520137 0.89422462 0.86792214 0.65211509 0.82063885 0.88182024 0.58297512 0.78390371 0.94148482 0.60769126 0.92858300 0.95766859 0.54036774 0.88976787 0.92790210 0.52755940 0.81747535 0.90826976 0.39400353 0.79584040 0.88711086 0.37590497 0.86986562 0.85314564 0.30583370 0.88532416 0.89517908 0.34143206 0.73792693 0.85769466 0.27315288 0.75328794 0.83546575 0.25488583 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9.81713589 16.77162711 12.78730365 7.90017105 15.19703357 12.01674430 8.07511522 16.26834781 12.18858468 9.49026598 15.04001774 10.03325441 12.79131330 14.60008014 12.20080578 13.94705406 16.90144908 10.79025599 17.32617050 17.43159471 8.73240666 16.10942032 14.80242119 5.09391972 16.58544288 15.78892676 7.28624310 16.08581865 16.06046761 6.24428728 11.96432584 14.84169442 4.10880157 12.41960905 3.74932439 3.56183264 2.73283183 2.64665102 3.30202730 15.42576957 4.50497770 5.38468148 1.19182326 3.32855221 4.12329365 11.83908869 3.76081489 3.53728243 14.11355443 4.82870202 7.58868557 15.00383336 4.19507722 8.24221200 12.74012368 5.43653321 7.49198088 7.00045500 3.96553546 8.25193029 8.78576295 2.76156486 4.19227568 9.54971833 4.22512285 3.44347518 7.71774147 9.56631438 5.29476200 9.46407317 7.18475953 5.53145356 8.86130047 7.94800539 4.27820868 4.83983390 2.24663383 8.60575908 11.80602708 2.04674624 8.62165123 10.06014778 3.66373349 8.81369040 10.75620720 1.25242103 5.20931670 10.80237522 0.66462425 6.88623610 10.77745937 1.28618127 6.24039371 12.26572581 14.93079708 3.87161827 2.67492514 12.67566958 3.94811696 3.57940199 14.21156154 4.20648729 7.56947537 16.52005885 4.13912223 6.62133031 17.18474545 0.99674266 0.81550732 17.22971186 1.55355334 3.26020401 0.47364515 5.56688644 2.35495214 0.23038352 5.12024618 17.46076222 1.21618643 6.95262821 16.39734190 3.58996486 8.57738450 3.00514033 3.46075704 7.95614975 16.29027280 1.55467224 12.06635666 16.28137801 2.42324238 10.81819994 0.63254121 5.48613643 9.12926544 15.81825568 4.54519245 10.25493808 13.77923300 3.86533376 16.01016804 16.40743146 2.58084199 14.10898102 15.85146780 5.21370886 13.23418223 12.56481000 6.60880766 15.15576192 13.20387491 8.99773571 1.35549487 0.39928730 7.59706262 1.50825728 16.00476130 7.34912678 14.83633651 15.56849775 0.66320978 11.85095047 13.52091536 1.05688714 13.50179736 13.00061992 0.92187532 13.10623626 14.72524968 4.08015636 11.49494816 12.15588748 2.68324161 12.43347609 11.57713477 2.44295364 10.81651799 12.25396906 12.19813999 10.54648172 1.19974106 11.67426254 12.64981870 17.41940785 11.62280948 14.87240620 3.36479858 13.45497759 13.29966091 4.11372376 1.35328307 16.41084715 15.99328256 0.16531070 14.29841622 15.99171600 0.49198619 14.12722986 2.69316152 1.66102216 16.31119252 2.73343194 1.04184518 4.78706033 7.21123264 15.58824202 7.21947183 10.39728867 1.04252818 7.27890170 7.30675924 15.16799584 10.00503631 5.65410852 15.29580991 8.86833207 7.85295631 1.74674828 10.29324486 8.40688414 1.65123801 11.40295001 6.17434425 3.44698080 11.85518457 1.92075444 1.34551104 10.68222096 2.56407295 0.56679101 13.78214413 5.44641008 2.64992165 14.96062336 4.74877937 5.71506034 12.31262232 6.95184686 4.73206688 14.12902333 5.47754845 5.95341084 12.04046223 1.90732207 15.03877959 11.86084139 4.99636994 15.73643366 12.98975744 3.86548339 16.17298015 13.10302885 5.58863440 17.14029853 9.63843901 3.20490796 16.64284852 11.09278029 2.31171825 15.53469026 10.31465475 3.42233628 11.11311273 7.28976558 2.92483868 8.93017501 8.31220228 2.72013620 8.36125615 8.05318672 6.97377167 10.63899234 7.12550019 7.19793655 16.62849079 7.87372394 5.22423765 14.45227821 7.52929837 6.38830769 12.66017310 6.46257475 2.62607781 14.74644091 6.91401339 1.51734526 6.60260781 12.30526370 10.37792128 6.50286730 7.81886010 12.62963063 6.15122239 10.24392352 9.05323127 9.51961053 5.73679619 12.60516824 8.65281173 7.65743173 11.30618262 5.27643606 5.34202258 10.08137713 6.20591429 3.38175325 11.16410197 6.64569031 4.08913106 16.91767562 8.11149945 4.60473858 15.01142433 6.18379138 1.52465348 12.68692879 4.56675408 1.18835031 14.53713658 5.03707854 15.66394673 1.86497999 4.54651788 17.04692682 17.38956296 6.61541567 2.87939984 1.43861545 10.60003225 3.61742900 12.57114526 10.17189355 2.24919899 13.61691369 9.87568045 3.90487131 14.16836576 7.52606989 1.76466748 11.17050748 8.87572090 1.04612038 12.08138035 9.16687429 2.26448805 10.81661055 9.25258602 15.86297587 8.35283045 7.39278498 16.23218276 6.71626489 9.94648315 1.30940236 4.46433935 11.75742421 1.00294216 6.10839103 15.72713336 1.05686589 7.93163045 13.87265880 17.21124929 7.14492957 11.25904779 1.39024510 10.07732128 13.07376597 2.93688784 10.76296167 13.91111117 0.26507404 16.42124915 11.88190021 2.13969716 3.04873038 11.63643574 1.37919875 16.38060675 9.26302981 6.95576045 0.72865914 8.84473972 4.59093494 1.25045229 12.83548256 3.60797801 17.47509203 13.23483660 5.95472889 17.00273666 13.33041958 7.45238187 12.84003261 13.58276321 7.62513197 15.29240492 9.38816703 8.47850507 15.69109019 9.12159773 8.30932329 13.28134885 9.29727178 12.05991515 10.93228220 9.93936514 10.14752441 12.39239411 11.94995459 8.20443157 9.09264588 13.18786544 8.50254826 1.13796504 13.45740523 9.38440114 17.17865343 13.89514121 7.69438586 17.31397346 9.72083848 8.74338979 0.10028828 10.89327398 10.01762622 17.36111936 10.93824022 9.09573843 1.34024444 10.23270171 10.51737479 2.54059861 11.13720157 10.15095574 4.75521386 9.44594095 13.89396471 6.06074460 8.62508397 14.31929589 3.76771899 7.41095707 9.82066258 17.05696492 8.86760622 10.29634514 1.21591193 10.35564399 13.05069627 16.33497279 8.52620946 13.54317105 15.08437544 14.15355983 3.53271201 14.72388175 16.29804255 17.17512129 3.21462626 17.19201291 2.80573588 16.33981403 15.42665102 12.87056911 16.41758301 2.08358024 0.30315795 0.56174184 11.92259827 4.06193316 6.15764880 17.06954552 7.53414189 2.62865227 10.31030456 14.83345277 1.04583359 15.50360090 3.11630496 9.59601580 7.40174370 9.20078891 4.72895203 7.37244341 11.27016246 14.56341404 7.53638267 0.26740158 4.53235228 15.57311383 0.09758930 2.68680167 10.59701627 11.58851938 6.93993907 0.38235423 4.89499033 15.48693056 16.37634279 0.58135509 16.24532729 1.22575456 0.25449695 11.25764245 13.73477255 15.97089129 3.69368482 13.76624021 13.84561088 15.02499861 17.07137745 12.86178760 0.63457896 16.57943902 8.11204528 13.62047024 2.55011195 0.71238254 2.84624269 2.12496359 0.66859562 15.77668038 4.24697882 5.43782404 16.19569351 6.04111115 4.93011411 6.47514955 12.32824665 4.78976827 8.37335045 10.71867896 3.57600158 4.18528798 17.21986291 3.97401561 4.23455857 16.33539938 7.14594380 0.41589880 1.03869713 7.79388998 4.43283464 4.61850587 9.28975511 0.62489773 6.06426462 16.95213836 15.06610394 10.34303881 16.76793393 2.45186459 7.01787929 12.86356947 16.40249416 13.70034477 10.94775742 3.11721012 17.40875402 2.22170797 8.50060200 14.07566511 4.77822613 10.50743802 17.38968695 8.67492165 9.31247742 4.40281008 13.98468381 2.95390293 7.09546668 9.78215208 7.00079606 7.11536866 9.26394867 2.39256064 12.31399692 6.77568966 5.38829072 7.91274533 13.14986021 13.22157985 7.25574577 8.95834042 14.94555839 6.37092362 7.75849345 9.98741849 5.01466497 1.84676803 16.96145201 6.63701048 15.67204138 4.48597280 8.02615302 2.47778167 3.87418992 11.49814345 17.00138331 8.35612584 16.00559305 16.60218891 0.68084271 14.43709101 1.04808139 4.47741854 10.53945081 2.60702531 0.88618164 11.17271383 7.89775448 11.50891566 9.09894285 13.00690232 8.09320564 12.20826467 9.88481180 6.60415523 8.88629904 12.76256061 1.76178269 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 98385 maximum and minimum number of plane-waves per node : 98385 98385 maximum number of plane-waves: 98385 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 NGX is ok and might be reduce to 120 NGY is ok and might be reduce to 120 NGZ is ok and might be reduce to 120 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 1058677. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 176651. kBytes fftplans : 123807. kBytes grid : 319795. kBytes one-center: 1480. kBytes wavefun : 406944. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 57 NGY = 57 NGZ = 57 (NGX =240 NGY =240 NGZ =240) gives a total of 185193 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1514.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 6358 Maximum index for augmentation-charges 1027 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.101 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.8092791E+04 (-0.6261278E+05) number of electron 1514.0000000 magnetization augmentation part 1514.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -60647.98218316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5214.92425757 PAW double counting = 45375.74343891 -45613.99533793 entropy T*S EENTRO = -0.00978542 eigenvalues EBANDS = -5436.65577472 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 8092.79088292 eV energy without entropy = 8092.80066834 energy(sigma->0) = 8092.79414472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) :-0.1061952E+05 (-0.1022209E+05) number of electron 1514.0000000 magnetization augmentation part 1514.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -60647.98218316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5214.92425757 PAW double counting = 45375.74343891 -45613.99533793 entropy T*S EENTRO = 0.02924932 eigenvalues EBANDS = -16056.21887506 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2526.73318268 eV energy without entropy = -2526.76243200 energy(sigma->0) = -2526.74293245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.1012699E+04 (-0.1001678E+04) number of electron 1514.0000000 magnetization augmentation part 1514.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -60647.98218316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5214.92425757 PAW double counting = 45375.74343891 -45613.99533793 entropy T*S EENTRO = 0.02200464 eigenvalues EBANDS = -17068.91035478 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3539.43190708 eV energy without entropy = -3539.45391172 energy(sigma->0) = -3539.43924196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) :-0.2789940E+02 (-0.2778279E+02) number of electron 1514.0000000 magnetization augmentation part 1514.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -60647.98218316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5214.92425757 PAW double counting = 45375.74343891 -45613.99533793 entropy T*S EENTRO = 0.02204667 eigenvalues EBANDS = -17096.80980020 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3567.33131047 eV energy without entropy = -3567.35335714 energy(sigma->0) = -3567.33865936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.9411033E+00 (-0.9397077E+00) number of electron 1514.0000024 magnetization augmentation part 63.7404721 magnetization Broyden mixing: rms(total) = 0.94392E+01 rms(broyden)= 0.94308E+01 rms(prec ) = 0.10398E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -60647.98218316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5214.92425757 PAW double counting = 45375.74343891 -45613.99533793 entropy T*S EENTRO = 0.02204830 eigenvalues EBANDS = -17097.75090517 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3568.27241381 eV energy without entropy = -3568.29446211 energy(sigma->0) = -3568.27976324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.2200439E+03 (-0.3835420E+02) number of electron 1514.0000023 magnetization augmentation part 58.5737088 magnetization Broyden mixing: rms(total) = 0.51814E+01 rms(broyden)= 0.51794E+01 rms(prec ) = 0.55742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 1.4830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -62730.38788834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5338.97648575 PAW double counting = 74676.78396172 -74945.25158584 entropy T*S EENTRO = 0.02327978 eigenvalues EBANDS = -14889.13902251 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3348.22850178 eV energy without entropy = -3348.25178155 energy(sigma->0) = -3348.23626170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) : 0.4258772E+02 (-0.2009541E+02) number of electron 1514.0000023 magnetization augmentation part 58.2185155 magnetization Broyden mixing: rms(total) = 0.24520E+01 rms(broyden)= 0.24507E+01 rms(prec ) = 0.26169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 0.9148 1.9756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64096.49127245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5419.58077421 PAW double counting = 108277.34673854 -108556.28250903 entropy T*S EENTRO = 0.02107723 eigenvalues EBANDS = -13550.58185841 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3305.64078224 eV energy without entropy = -3305.66185947 energy(sigma->0) = -3305.64780798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) : 0.6637585E+01 (-0.2408744E+01) number of electron 1514.0000023 magnetization augmentation part 57.7019605 magnetization Broyden mixing: rms(total) = 0.11485E+01 rms(broyden)= 0.11481E+01 rms(prec ) = 0.12351E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 2.3210 0.9458 1.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64604.40415107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5452.23992197 PAW double counting = 127332.87867988 -127614.88734374 entropy T*S EENTRO = 0.03014529 eigenvalues EBANDS = -13065.62671709 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3299.00319710 eV energy without entropy = -3299.03334239 energy(sigma->0) = -3299.01324553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1932312E+01 (-0.3813533E+01) number of electron 1514.0000021 magnetization augmentation part 57.1371837 magnetization Broyden mixing: rms(total) = 0.11175E+01 rms(broyden)= 0.11155E+01 rms(prec ) = 0.14158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 2.3203 1.3339 0.6939 0.6939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64799.34452439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5465.21781518 PAW double counting = 138217.56941599 -138498.60889716 entropy T*S EENTRO = -0.02291345 eigenvalues EBANDS = -12886.51267271 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3300.93550887 eV energy without entropy = -3300.91259542 energy(sigma->0) = -3300.92787106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) : 0.2471754E+01 (-0.9320943E+00) number of electron 1514.0000023 magnetization augmentation part 57.3097708 magnetization Broyden mixing: rms(total) = 0.31096E+00 rms(broyden)= 0.30800E+00 rms(prec ) = 0.36039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 2.3341 1.6068 0.7632 0.7632 0.5568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64791.47684596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5464.55949752 PAW double counting = 138613.84815680 -138894.40657131 entropy T*S EENTRO = -0.01462262 eigenvalues EBANDS = -12891.73963726 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.46375516 eV energy without entropy = -3298.44913254 energy(sigma->0) = -3298.45888095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.5230468E-02 (-0.1063147E+00) number of electron 1514.0000023 magnetization augmentation part 57.4184324 magnetization Broyden mixing: rms(total) = 0.14265E+00 rms(broyden)= 0.14234E+00 rms(prec ) = 0.19089E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 2.2908 1.7460 1.0433 0.8854 0.6338 0.6338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64803.86829184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5464.39590149 PAW double counting = 139769.75239609 -140049.34874664 entropy T*S EENTRO = -0.01754145 eigenvalues EBANDS = -12880.14897093 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.46898562 eV energy without entropy = -3298.45144417 energy(sigma->0) = -3298.46313847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.1707702E-03 (-0.2566430E-01) number of electron 1514.0000023 magnetization augmentation part 57.4237250 magnetization Broyden mixing: rms(total) = 0.80213E-01 rms(broyden)= 0.79877E-01 rms(prec ) = 0.11107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 2.2665 1.8265 1.0868 1.0868 0.6550 0.6550 0.6551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64832.06215975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5464.96737654 PAW double counting = 139976.29920526 -140255.62782489 entropy T*S EENTRO = -0.03981685 eigenvalues EBANDS = -12852.77220438 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.46915639 eV energy without entropy = -3298.42933955 energy(sigma->0) = -3298.45588411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2392 total energy-change (2. order) :-0.1492257E-01 (-0.1696767E-01) number of electron 1514.0000023 magnetization augmentation part 57.4179609 magnetization Broyden mixing: rms(total) = 0.11554E+00 rms(broyden)= 0.11523E+00 rms(prec ) = 0.16822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1177 2.1644 2.0719 1.0468 1.0468 0.7833 0.7833 0.5226 0.5226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64852.62798976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5465.45007849 PAW double counting = 139979.89226521 -140259.16215762 entropy T*S EENTRO = -0.00314399 eigenvalues EBANDS = -12832.79939895 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48407896 eV energy without entropy = -3298.48093497 energy(sigma->0) = -3298.48303096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4044043E-02 (-0.3003174E-01) number of electron 1514.0000023 magnetization augmentation part 57.4073904 magnetization Broyden mixing: rms(total) = 0.10698E+00 rms(broyden)= 0.10625E+00 rms(prec ) = 0.14432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 2.3437 2.3437 1.3449 1.3449 0.8347 0.8347 0.6518 0.6518 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64864.38803546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5465.68505701 PAW double counting = 139988.13635266 -140267.33825985 entropy T*S EENTRO = -0.04757074 eigenvalues EBANDS = -12821.29384620 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48003492 eV energy without entropy = -3298.43246418 energy(sigma->0) = -3298.46417801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.3845831E-02 (-0.1142768E-01) number of electron 1514.0000023 magnetization augmentation part 57.4071547 magnetization Broyden mixing: rms(total) = 0.28850E-01 rms(broyden)= 0.28315E-01 rms(prec ) = 0.45449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 2.6232 2.6232 1.5211 1.0998 1.0998 0.9892 0.7292 0.7292 0.6286 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64891.63140202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.25196564 PAW double counting = 139930.38803516 -140209.52452439 entropy T*S EENTRO = -0.03071207 eigenvalues EBANDS = -12794.69581907 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.47618909 eV energy without entropy = -3298.44547701 energy(sigma->0) = -3298.46595173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.3950173E-02 (-0.1669140E-02) number of electron 1514.0000023 magnetization augmentation part 57.4030741 magnetization Broyden mixing: rms(total) = 0.21756E-01 rms(broyden)= 0.21744E-01 rms(prec ) = 0.29846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 2.9450 2.6210 1.4249 1.4249 1.2007 1.2007 0.7892 0.7892 0.6434 0.6434 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64908.91912394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.58313087 PAW double counting = 139891.48838156 -140170.60986410 entropy T*S EENTRO = -0.03355359 eigenvalues EBANDS = -12777.75537773 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48013926 eV energy without entropy = -3298.44658568 energy(sigma->0) = -3298.46895473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3115822E-02 (-0.5214523E-03) number of electron 1514.0000023 magnetization augmentation part 57.4059313 magnetization Broyden mixing: rms(total) = 0.12940E-01 rms(broyden)= 0.12930E-01 rms(prec ) = 0.17634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 3.5525 2.4612 1.8945 1.3913 1.3913 1.0326 1.0326 0.7871 0.7871 0.6577 0.6577 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64914.88808278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.59009200 PAW double counting = 139829.35809268 -140108.48326751 entropy T*S EENTRO = -0.03513944 eigenvalues EBANDS = -12771.79121770 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48325508 eV energy without entropy = -3298.44811565 energy(sigma->0) = -3298.47154194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) :-0.1599916E-02 (-0.6529442E-03) number of electron 1514.0000023 magnetization augmentation part 57.4014588 magnetization Broyden mixing: rms(total) = 0.19973E-01 rms(broyden)= 0.19872E-01 rms(prec ) = 0.27484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3654 4.2160 2.4193 2.1088 1.5008 1.1866 1.1866 0.9393 0.9393 0.8627 0.7237 0.7237 0.6685 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64919.75503688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.67311079 PAW double counting = 139827.04040565 -140106.17594729 entropy T*S EENTRO = -0.04066046 eigenvalues EBANDS = -12766.99299448 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48485500 eV energy without entropy = -3298.44419454 energy(sigma->0) = -3298.47130151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.2956522E-03 (-0.3271483E-03) number of electron 1514.0000023 magnetization augmentation part 57.4012132 magnetization Broyden mixing: rms(total) = 0.39287E-02 rms(broyden)= 0.37908E-02 rms(prec ) = 0.52848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 4.8208 2.4214 2.4214 1.4219 1.4219 1.1081 1.1081 1.0533 1.0533 0.7833 0.7833 0.6549 0.6549 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64921.59835211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.67179589 PAW double counting = 139819.56685281 -140098.70428536 entropy T*S EENTRO = -0.03717751 eigenvalues EBANDS = -12765.15025203 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48515065 eV energy without entropy = -3298.44797314 energy(sigma->0) = -3298.47275815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.3825876E-03 (-0.2771843E-04) number of electron 1514.0000023 magnetization augmentation part 57.4014549 magnetization Broyden mixing: rms(total) = 0.27096E-02 rms(broyden)= 0.26958E-02 rms(prec ) = 0.37140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 5.0844 2.7232 2.4782 1.5863 1.5863 1.1493 1.1493 1.0373 1.0373 0.9641 0.7921 0.7921 0.6630 0.6630 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.41651819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.64946238 PAW double counting = 139820.42651813 -140099.56494152 entropy T*S EENTRO = -0.03743736 eigenvalues EBANDS = -12764.30888435 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48553324 eV energy without entropy = -3298.44809587 energy(sigma->0) = -3298.47305412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.8738429E-04 (-0.9098834E-05) number of electron 1514.0000023 magnetization augmentation part 57.4023192 magnetization Broyden mixing: rms(total) = 0.37275E-02 rms(broyden)= 0.37223E-02 rms(prec ) = 0.50660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 5.5223 3.0936 2.3990 1.9647 1.4063 1.1411 1.1411 1.1592 1.1592 0.9087 0.9087 0.7982 0.7982 0.6606 0.6606 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.56004347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63354600 PAW double counting = 139824.92952467 -140104.06779037 entropy T*S EENTRO = -0.03732109 eigenvalues EBANDS = -12764.14980402 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48562062 eV energy without entropy = -3298.44829953 energy(sigma->0) = -3298.47318026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2157515E-04 (-0.7124559E-05) number of electron 1514.0000023 magnetization augmentation part 57.4020778 magnetization Broyden mixing: rms(total) = 0.11810E-02 rms(broyden)= 0.11735E-02 rms(prec ) = 0.16177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 5.7096 3.2408 2.3881 2.2025 1.4006 1.4006 1.1259 1.1259 1.2086 1.2086 0.9196 0.9196 0.6597 0.6597 0.7808 0.7808 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.65671914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.62765329 PAW double counting = 139826.79128253 -140105.92935276 entropy T*S EENTRO = -0.03793905 eigenvalues EBANDS = -12764.04683473 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48564220 eV energy without entropy = -3298.44770315 energy(sigma->0) = -3298.47299585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.1701292E-04 (-0.1515128E-05) number of electron 1514.0000023 magnetization augmentation part 57.4019520 magnetization Broyden mixing: rms(total) = 0.60516E-03 rms(broyden)= 0.60198E-03 rms(prec ) = 0.82354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 6.0050 3.5975 2.4224 2.4224 1.5066 1.5066 1.1206 1.1206 1.2497 1.2497 0.9315 0.9315 0.8854 0.7876 0.7876 0.6604 0.6604 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.73528195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.62913765 PAW double counting = 139828.32968077 -140107.46695756 entropy T*S EENTRO = -0.03810019 eigenvalues EBANDS = -12763.97040560 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48565921 eV energy without entropy = -3298.44755902 energy(sigma->0) = -3298.47295915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8391478E-05 (-0.2297290E-05) number of electron 1514.0000023 magnetization augmentation part 57.4019520 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1940.80493652 Ewald energy TEWEN = 5851.01575677 -Hartree energ DENC = -64922.79020880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 5466.63069686 PAW double counting = 139828.50946423 -140107.64657201 entropy T*S EENTRO = -0.03844861 eigenvalues EBANDS = -12763.91686693 atomic energy EATOM = 61408.94557438 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3298.48566760 eV energy without entropy = -3298.44721899 energy(sigma->0) = -3298.47285140 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.5201 0.7089 0.7215 (the norm of the test charge is 1.0000) 1 -54.9545 2 -54.7259 3 -54.6605 4 -54.8368 5 -56.1164 6 -54.6843 7 -57.0414 8 -57.1103 9 -55.6126 10 -54.1334 11 -54.1624 12 -54.0576 13 -53.9906 14 -54.1308 15 -54.4093 16 -54.3771 17 -54.1637 18 -54.2678 19 -54.2433 20 -54.5046 21 -55.8437 22 -55.9413 23 -53.9802 24 -54.4791 25 -54.8155 26 -54.4330 27 -54.3394 28 -53.5802 29 -53.4831 30 -56.3393 31 -56.4439 32 -55.2826 33 -54.0264 34 -54.1283 35 -54.1622 36 -54.1504 37 -55.3856 38 -55.4204 39 -53.7561 40 -53.9723 41 -53.8968 42 -53.9287 43 -53.8711 44 -54.8680 45 -54.7558 46 -54.8025 47 -54.6145 48 -56.3128 49 -54.6965 50 -57.1922 51 -57.1497 52 -55.9607 53 -54.4256 54 -54.3714 55 -54.3706 56 -54.3128 57 -54.5273 58 -54.7814 59 -54.6311 60 -54.3903 61 -54.4203 62 -54.5138 63 -54.4939 64 -55.8173 65 -55.8564 66 -54.1481 67 -54.3716 68 -54.2113 69 -54.4908 70 -54.3800 71 -53.7490 72 -53.6799 73 -56.7008 74 -56.6650 75 -54.8472 76 -53.7058 77 -53.7664 78 -53.7583 79 -53.6578 80 -55.2177 81 -55.4308 82 -54.1739 83 -54.2313 84 -54.1370 85 -54.1010 86 -55.4308 87 -55.1604 88 -54.8808 89 -54.7818 90 -54.9842 91 -56.2503 92 -54.6430 93 -57.1409 94 -57.2753 95 -55.7153 96 -54.4168 97 -54.3137 98 -54.2944 99 -54.3721 100 -54.5565 101 -54.6934 102 -54.4972 103 -54.1426 104 -54.3164 105 -54.2951 106 -54.3077 107 -55.7244 108 -56.1170 109 -54.4550 110 -54.6405 111 -54.5517 112 -54.9364 113 -54.7435 114 -53.6655 115 -53.8381 116 -56.0351 117 -57.1953 118 -55.5986 119 -55.0686 120 -53.8415 121 -54.3267 122 -54.4971 123 -55.1139 124 -55.5178 125 -54.2187 126 -54.1024 127 -54.0596 128 -54.1831 129 -55.4163 130 -54.9428 131 -54.9284 132 -54.8712 133 -54.7242 134 -56.1610 135 -54.6869 136 -57.1861 137 -56.9641 138 -55.5145 139 -54.0957 140 -53.9645 141 -54.1903 142 -54.0515 143 -54.1468 144 -54.1487 145 -54.3623 146 -54.2840 147 -54.2840 148 -54.3480 149 -54.4184 150 -55.6597 151 -56.0070 152 -54.5940 153 -54.7481 154 -54.7329 155 -54.9602 156 -54.8133 157 -53.1625 158 -52.9388 159 -57.1793 160 -57.1376 161 -55.2206 162 -54.0569 163 -54.0128 164 -54.0285 165 -53.9734 166 -55.4744 167 -55.3379 168 -53.8315 169 -53.8396 170 -53.9084 171 -53.7848 172 -55.0685 173 -55.2792 174 -55.2885 175 -55.3053 176 -55.0342 177 -56.5906 178 -55.0047 179 -57.7646 180 -57.5382 181 -55.8355 182 -54.4753 183 -54.3284 184 -54.2891 185 -54.2951 186 -54.5298 187 -54.6964 188 -54.5535 189 -54.3864 190 -54.4585 191 -54.3370 192 -54.3399 193 -55.8754 194 -56.1740 195 -54.4843 196 -54.5788 197 -54.7589 198 -54.8486 199 -54.7437 200 -53.7853 201 -53.8619 202 -56.9206 203 -56.9564 204 -54.9741 205 -54.0532 206 -53.9018 207 -53.9173 208 -53.9018 209 -55.4000 210 -55.3095 211 -53.9005 212 -53.9453 213 -54.0579 214 -54.0276 215 -55.2123 216 -54.7146 217 -54.7078 218 -54.5763 219 -54.4682 220 -55.8812 221 -54.6468 222 -56.7002 223 -56.7251 224 -55.6238 225 -54.1373 226 -54.1672 227 -54.0529 228 -53.9139 229 -54.1435 230 -54.3152 231 -54.1935 232 -53.9058 233 -54.0911 234 -54.0727 235 -54.2743 236 -55.5966 237 -56.2604 238 -54.6908 239 -54.8190 240 -54.7627 241 -54.9777 242 -54.7790 243 -53.3689 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0.107077 0.112497 0.013567 11.63644 1.37920 16.38061 0.055880 0.088051 0.087689 9.26303 6.95576 0.72866 0.039359 -0.049070 -0.027263 8.84474 4.59093 1.25045 0.021513 -0.059840 -0.005712 12.83548 3.60798 17.47509 0.005009 0.029115 0.014349 13.23484 5.95473 17.00274 0.003555 -0.052626 -0.017507 13.33042 7.45238 12.84003 -0.025740 0.099424 -0.032388 13.58276 7.62513 15.29240 0.098876 0.025500 -0.048836 9.38817 8.47851 15.69109 0.041762 -0.079440 -0.045917 9.12160 8.30932 13.28135 0.124736 0.016317 -0.023540 9.29727 12.05992 10.93228 0.033050 0.064775 -0.036933 9.93937 10.14752 12.39239 0.025181 0.018290 -0.015002 11.94995 8.20443 9.09265 0.081191 -0.072377 -0.005676 13.18787 8.50255 1.13797 -0.003426 0.100596 -0.013760 13.45741 9.38440 17.17865 -0.140554 0.050582 -0.032821 13.89514 7.69439 17.31397 -0.038291 0.022486 -0.054058 9.72084 8.74339 0.10029 -0.035355 -0.037020 -0.028077 10.89327 10.01763 17.36112 -0.011285 -0.036554 0.047028 10.93824 9.09574 1.34024 -0.069642 -0.054966 -0.075594 10.23270 10.51737 2.54060 -0.025151 0.041760 0.134092 11.13720 10.15096 4.75521 -0.116486 -0.054580 0.063652 9.44594 13.89396 6.06074 -0.082103 0.085415 0.088859 8.62508 14.31930 3.76772 -0.062728 -0.086864 0.082538 7.41096 9.82066 17.05696 0.004504 0.148101 -0.013238 8.86761 10.29635 1.21591 0.048225 -0.117899 0.088419 10.35564 13.05070 16.33497 0.101910 -0.092178 0.204852 8.52621 13.54317 15.08438 0.199279 -0.171332 0.179075 14.15356 3.53271 14.72388 0.092119 0.089589 0.072788 16.29804 17.17512 3.21463 -0.202238 0.065385 -0.140524 17.19201 2.80574 16.33981 0.027029 0.095028 0.127261 15.42665 12.87057 16.41758 -0.081536 0.089167 0.088177 2.08358 0.30316 0.56174 0.019992 0.138165 -0.248232 11.92260 4.06193 6.15765 -0.001473 -0.058493 -0.056447 17.06955 7.53414 2.62865 0.068489 -0.062372 0.022815 10.31030 14.83345 1.04583 -0.370256 -0.009372 -0.247825 15.50360 3.11630 9.59602 -0.010230 0.049527 -0.083915 7.40174 9.20079 4.72895 0.106941 -0.092141 -0.001048 7.37244 11.27016 14.56341 0.129668 -0.061137 0.067457 7.53638 0.26740 4.53235 0.086151 -0.028913 -0.006946 15.57311 0.09759 2.68680 -0.175830 0.137999 -0.044952 10.59702 11.58852 6.93994 -0.050168 0.050775 0.007243 0.38235 4.89499 15.48693 0.147278 0.281202 0.034877 16.37634 0.58136 16.24533 0.386922 0.800107 -0.466682 1.22575 0.25450 11.25764 -0.009531 0.006897 -0.054987 13.73477 15.97089 3.69368 -0.185030 0.283842 -0.121467 13.76624 13.84561 15.02500 -0.062463 -0.072981 0.161046 17.07138 12.86179 0.63458 -0.186351 0.011981 0.049539 16.57944 8.11205 13.62047 -0.118964 -0.180265 -0.020417 2.55011 0.71238 2.84624 0.012799 0.143721 -0.135735 2.12496 0.66860 15.77668 0.061608 0.119911 0.228530 4.24698 5.43782 16.19569 0.023890 -0.032857 -0.115889 6.04111 4.93011 6.47515 0.105757 0.013770 -0.022652 12.32825 4.78977 8.37335 -0.284676 -0.022977 -0.238884 10.71868 3.57600 4.18529 0.021774 0.219089 0.418732 17.21986 3.97402 4.23456 0.073375 0.000378 0.120454 16.33540 7.14594 0.41590 0.689974 0.322328 0.651945 1.03870 7.79389 4.43283 -0.178839 -0.048923 -0.880924 4.61851 9.28976 0.62490 -0.102751 0.061774 0.034520 6.06426 16.95214 15.06610 0.325005 -0.097548 0.200887 10.34304 16.76793 2.45186 -0.064228 0.190401 0.124822 7.01788 12.86357 16.40249 -0.544682 -0.092042 -0.132517 13.70034 10.94776 3.11721 0.121470 -0.287054 0.182481 17.40875 2.22171 8.50060 0.151894 -0.081572 -0.018222 14.07567 4.77823 10.50744 0.234291 -0.107689 -0.013291 17.38969 8.67492 9.31248 -0.025085 0.037804 0.062008 4.40281 13.98468 2.95390 -0.027794 0.017722 0.070644 7.09547 9.78215 7.00080 -0.032444 -0.109720 0.086710 7.11537 9.26395 2.39256 -0.020077 0.103649 0.128349 12.31400 6.77569 5.38829 0.092809 -0.031642 0.143595 7.91275 13.14986 13.22158 0.011492 0.144983 -0.133655 7.25575 8.95834 14.94556 0.111868 -0.346640 0.209475 6.37092 7.75849 9.98742 0.248044 0.145828 0.226985 5.01466 1.84677 16.96145 -0.127389 0.033692 -0.114940 6.63701 15.67204 4.48597 0.039253 -0.059991 -0.030861 8.02615 2.47778 3.87419 0.109305 0.176692 0.082550 11.49814 17.00138 8.35613 -0.035349 0.011315 -0.060929 16.00559 16.60219 0.68084 0.098524 -0.145101 -0.197287 14.43709 1.04808 4.47742 -0.026896 0.149518 0.303110 10.53945 2.60703 0.88618 0.004574 0.080075 0.021316 11.17271 7.89775 11.50892 0.003987 0.058627 -0.026183 9.09894 13.00690 8.09321 0.071935 -0.057230 0.093768 12.20826 9.88481 6.60416 0.190045 -0.073035 -0.179031 8.88630 12.76256 1.76178 -0.042044 0.070254 -0.144309 ----------------------------------------------------------------------------------- total drift: -0.004467 0.001567 0.007885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -3298.4856676025 eV energy without entropy= -3298.4472189886 energy(sigma->0) = -3298.47285140 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 9.1 % volume of typ 2: 0.4 % volume of typ 3: 0.4 % volume of typ 4: 1.3 % total charge # of ion s p d tot ------------------------------------------ 1 0.700 1.525 0.039 2.265 2 0.703 1.545 0.040 2.288 3 0.701 1.507 0.034 2.242 4 0.695 1.499 0.032 2.225 5 0.689 1.451 0.056 2.196 6 0.698 1.505 0.032 2.235 7 0.699 1.450 0.092 2.240 8 0.697 1.432 0.088 2.217 9 0.691 1.459 0.056 2.205 10 0.693 1.507 0.032 2.232 11 0.694 1.488 0.033 2.215 12 0.695 1.518 0.033 2.246 13 0.698 1.499 0.034 2.232 14 0.691 1.482 0.036 2.209 15 0.658 1.451 0.038 2.146 16 0.695 1.476 0.037 2.208 17 0.698 1.502 0.034 2.234 18 0.700 1.508 0.033 2.240 19 0.696 1.496 0.033 2.226 20 0.695 1.500 0.033 2.228 21 0.684 1.452 0.054 2.190 22 0.693 1.447 0.059 2.198 23 0.697 1.532 0.033 2.262 24 0.698 1.491 0.035 2.224 25 0.675 1.476 0.034 2.185 26 0.687 1.518 0.038 2.243 27 0.697 1.519 0.038 2.254 28 0.674 1.501 0.025 2.201 29 0.677 1.503 0.026 2.207 30 0.674 1.428 0.063 2.165 31 0.692 1.432 0.086 2.210 32 0.682 1.463 0.045 2.190 33 0.693 1.494 0.031 2.218 34 0.696 1.495 0.032 2.223 35 0.692 1.496 0.032 2.220 36 0.697 1.504 0.033 2.234 37 0.685 1.458 0.054 2.197 38 0.690 1.452 0.055 2.196 39 0.699 1.522 0.032 2.253 40 0.697 1.496 0.034 2.226 41 0.697 1.515 0.032 2.244 42 0.698 1.493 0.034 2.225 43 0.694 1.500 0.033 2.227 44 0.706 1.537 0.041 2.284 45 0.696 1.533 0.039 2.268 46 0.695 1.485 0.033 2.213 47 0.697 1.531 0.033 2.262 48 0.686 1.440 0.056 2.181 49 0.691 1.486 0.030 2.207 50 0.696 1.422 0.088 2.206 51 0.698 1.448 0.090 2.236 52 0.683 1.445 0.053 2.181 53 0.695 1.502 0.032 2.229 54 0.695 1.489 0.033 2.217 55 0.698 1.511 0.033 2.242 56 0.698 1.501 0.034 2.233 57 0.692 1.465 0.036 2.193 58 0.655 1.432 0.036 2.123 59 0.688 1.461 0.035 2.184 60 0.697 1.486 0.033 2.216 61 0.697 1.498 0.032 2.227 62 0.694 1.485 0.032 2.211 63 0.695 1.495 0.032 2.222 64 0.685 1.449 0.054 2.188 65 0.688 1.438 0.054 2.179 66 0.698 1.514 0.032 2.244 67 0.696 1.492 0.034 2.222 68 0.699 1.507 0.032 2.238 69 0.699 1.519 0.039 2.257 70 0.698 1.531 0.039 2.268 71 0.677 1.513 0.026 2.217 72 0.681 1.515 0.027 2.223 73 0.696 1.434 0.088 2.218 74 0.696 1.435 0.089 2.220 75 0.680 1.481 0.045 2.205 76 0.697 1.505 0.033 2.234 77 0.694 1.513 0.033 2.240 78 0.696 1.505 0.033 2.234 79 0.698 1.522 0.033 2.253 80 0.691 1.458 0.055 2.204 81 0.692 1.479 0.058 2.229 82 0.700 1.514 0.034 2.247 83 0.695 1.510 0.033 2.238 84 0.702 1.524 0.034 2.260 85 0.699 1.512 0.033 2.244 86 0.682 1.476 0.046 2.204 87 0.700 1.521 0.039 2.260 88 0.703 1.550 0.041 2.294 89 0.701 1.509 0.035 2.245 90 0.695 1.503 0.032 2.230 91 0.693 1.447 0.057 2.197 92 0.703 1.518 0.034 2.254 93 0.699 1.454 0.090 2.243 94 0.695 1.432 0.087 2.214 95 0.693 1.463 0.055 2.212 96 0.698 1.510 0.033 2.241 97 0.697 1.496 0.033 2.225 98 0.704 1.529 0.034 2.267 99 0.697 1.505 0.034 2.236 100 0.695 1.472 0.037 2.203 101 0.657 1.441 0.037 2.135 102 0.692 1.464 0.036 2.193 103 0.699 1.497 0.033 2.229 104 0.698 1.503 0.033 2.233 105 0.694 1.490 0.032 2.217 106 0.697 1.502 0.032 2.232 107 0.684 1.450 0.052 2.186 108 0.689 1.445 0.056 2.189 109 0.693 1.493 0.030 2.216 110 0.698 1.481 0.033 2.212 111 0.700 1.530 0.034 2.263 112 0.697 1.539 0.042 2.278 113 0.690 1.520 0.037 2.247 114 0.675 1.502 0.026 2.203 115 0.674 1.502 0.025 2.201 116 0.698 1.495 0.051 2.243 117 0.697 1.413 0.084 2.195 118 0.683 1.459 0.045 2.187 119 0.670 1.462 0.035 2.168 120 0.699 1.483 0.029 2.211 121 0.697 1.493 0.033 2.223 122 0.678 1.447 0.031 2.155 123 0.698 1.464 0.077 2.239 124 0.690 1.449 0.052 2.191 125 0.699 1.512 0.034 2.244 126 0.697 1.506 0.032 2.236 127 0.701 1.517 0.033 2.251 128 0.696 1.505 0.033 2.233 129 0.683 1.477 0.046 2.206 130 0.705 1.539 0.041 2.286 131 0.697 1.524 0.038 2.259 132 0.696 1.486 0.033 2.215 133 0.702 1.525 0.034 2.262 134 0.694 1.452 0.057 2.204 135 0.695 1.493 0.031 2.219 136 0.697 1.430 0.089 2.216 137 0.698 1.456 0.091 2.246 138 0.694 1.472 0.057 2.222 139 0.700 1.521 0.034 2.255 140 0.701 1.505 0.034 2.240 141 0.696 1.515 0.033 2.245 142 0.697 1.501 0.034 2.232 143 0.697 1.487 0.038 2.222 144 0.661 1.477 0.040 2.178 145 0.695 1.485 0.037 2.217 146 0.699 1.499 0.034 2.231 147 0.702 1.517 0.034 2.252 148 0.696 1.496 0.033 2.226 149 0.697 1.507 0.033 2.237 150 0.693 1.457 0.055 2.204 151 0.693 1.440 0.055 2.188 152 0.701 1.503 0.033 2.237 153 0.697 1.501 0.034 2.232 154 0.697 1.501 0.032 2.230 155 0.699 1.518 0.039 2.255 156 0.701 1.534 0.039 2.274 157 0.684 1.526 0.028 2.238 158 0.678 1.523 0.026 2.227 159 0.697 1.437 0.089 2.224 160 0.699 1.446 0.090 2.235 161 0.683 1.485 0.046 2.213 162 0.697 1.509 0.033 2.239 163 0.696 1.517 0.033 2.246 164 0.696 1.507 0.033 2.237 165 0.699 1.514 0.033 2.245 166 0.689 1.471 0.059 2.219 167 0.690 1.468 0.058 2.216 168 0.700 1.516 0.033 2.249 169 0.700 1.517 0.034 2.250 170 0.697 1.518 0.034 2.248 171 0.700 1.520 0.034 2.253 172 0.685 1.500 0.048 2.232 173 0.707 1.548 0.042 2.296 174 0.690 1.516 0.037 2.243 175 0.692 1.467 0.032 2.190 176 0.704 1.529 0.034 2.267 177 0.691 1.447 0.057 2.194 178 0.692 1.484 0.030 2.206 179 0.696 1.420 0.088 2.204 180 0.702 1.469 0.095 2.267 181 0.689 1.467 0.053 2.210 182 0.699 1.514 0.033 2.247 183 0.696 1.499 0.033 2.228 184 0.703 1.524 0.034 2.261 185 0.697 1.503 0.034 2.234 186 0.696 1.479 0.037 2.212 187 0.657 1.449 0.037 2.144 188 0.693 1.469 0.036 2.198 189 0.693 1.485 0.032 2.211 190 0.695 1.505 0.032 2.233 191 0.696 1.496 0.033 2.224 192 0.700 1.500 0.033 2.234 193 0.686 1.456 0.057 2.199 194 0.689 1.451 0.059 2.199 195 0.703 1.516 0.033 2.252 196 0.699 1.495 0.034 2.227 197 0.697 1.512 0.033 2.241 198 0.702 1.527 0.039 2.269 199 0.698 1.525 0.038 2.261 200 0.674 1.501 0.025 2.200 201 0.675 1.497 0.025 2.197 202 0.700 1.458 0.093 2.251 203 0.699 1.443 0.091 2.233 204 0.682 1.492 0.047 2.220 205 0.695 1.497 0.033 2.224 206 0.694 1.507 0.032 2.233 207 0.698 1.501 0.033 2.232 208 0.692 1.508 0.032 2.233 209 0.690 1.449 0.056 2.195 210 0.688 1.459 0.055 2.203 211 0.700 1.513 0.033 2.246 212 0.698 1.509 0.033 2.240 213 0.697 1.503 0.033 2.233 214 0.695 1.501 0.032 2.228 215 0.683 1.476 0.046 2.205 216 0.697 1.505 0.037 2.240 217 0.700 1.506 0.038 2.244 218 0.697 1.495 0.033 2.225 219 0.700 1.502 0.032 2.234 220 0.690 1.449 0.054 2.193 221 0.696 1.495 0.032 2.223 222 0.699 1.449 0.095 2.243 223 0.696 1.444 0.093 2.233 224 0.690 1.450 0.055 2.194 225 0.693 1.502 0.032 2.226 226 0.693 1.485 0.033 2.211 227 0.697 1.522 0.033 2.253 228 0.703 1.517 0.035 2.256 229 0.694 1.486 0.037 2.217 230 0.661 1.473 0.040 2.174 231 0.697 1.486 0.038 2.220 232 0.701 1.508 0.034 2.243 233 0.699 1.508 0.033 2.240 234 0.697 1.498 0.033 2.228 235 0.696 1.507 0.033 2.235 236 0.688 1.458 0.054 2.200 237 0.689 1.439 0.056 2.184 238 0.693 1.503 0.031 2.227 239 0.697 1.491 0.034 2.222 240 0.695 1.504 0.032 2.231 241 0.701 1.517 0.039 2.257 242 0.698 1.531 0.039 2.267 243 0.677 1.510 0.026 2.212 244 0.685 1.525 0.029 2.238 245 0.697 1.441 0.091 2.229 246 0.697 1.437 0.089 2.222 247 0.682 1.480 0.046 2.208 248 0.698 1.510 0.033 2.240 249 0.698 1.515 0.033 2.247 250 0.695 1.498 0.032 2.226 251 0.697 1.511 0.033 2.241 252 0.690 1.468 0.058 2.215 253 0.666 1.383 0.047 2.097 254 0.705 1.490 0.034 2.228 255 0.695 1.497 0.032 2.225 256 0.680 1.537 0.039 2.256 257 0.682 1.492 0.055 2.229 258 0.660 1.440 0.064 2.164 259 0.165 0.002 0.000 0.168 260 0.163 0.002 0.000 0.165 261 0.165 0.002 0.000 0.167 262 0.166 0.002 0.000 0.168 263 0.164 0.002 0.000 0.166 264 0.165 0.002 0.000 0.167 265 0.166 0.002 0.000 0.169 266 0.165 0.002 0.000 0.167 267 0.167 0.002 0.000 0.169 268 0.165 0.002 0.000 0.168 269 0.167 0.002 0.000 0.170 270 0.167 0.002 0.000 0.169 271 0.166 0.002 0.000 0.168 272 0.172 0.003 0.000 0.175 273 0.164 0.002 0.000 0.167 274 0.166 0.002 0.000 0.168 275 0.165 0.002 0.000 0.168 276 0.167 0.002 0.000 0.169 277 0.165 0.002 0.000 0.168 278 0.165 0.002 0.000 0.167 279 0.164 0.002 0.000 0.166 280 0.162 0.002 0.000 0.164 281 0.165 0.002 0.000 0.167 282 0.165 0.002 0.000 0.168 283 0.167 0.002 0.000 0.169 284 0.165 0.003 0.000 0.167 285 0.168 0.002 0.000 0.170 286 0.167 0.002 0.000 0.169 287 0.164 0.002 0.000 0.167 288 0.166 0.003 0.000 0.169 289 0.164 0.002 0.000 0.166 290 0.165 0.002 0.000 0.168 291 0.167 0.002 0.000 0.169 292 0.166 0.002 0.000 0.168 293 0.167 0.002 0.000 0.169 294 0.163 0.002 0.000 0.166 295 0.167 0.002 0.000 0.169 296 0.166 0.002 0.000 0.168 297 0.164 0.002 0.000 0.166 298 0.164 0.002 0.000 0.166 299 0.168 0.003 0.000 0.171 300 0.163 0.002 0.000 0.166 301 0.166 0.002 0.000 0.168 302 0.166 0.002 0.000 0.168 303 0.167 0.002 0.000 0.169 304 0.167 0.002 0.000 0.169 305 0.170 0.002 0.000 0.172 306 0.166 0.002 0.000 0.169 307 0.165 0.002 0.000 0.167 308 0.166 0.003 0.000 0.169 309 0.166 0.002 0.000 0.168 310 0.167 0.002 0.000 0.170 311 0.166 0.003 0.000 0.169 312 0.166 0.002 0.000 0.168 313 0.168 0.002 0.000 0.171 314 0.165 0.003 0.000 0.168 315 0.163 0.002 0.000 0.165 316 0.162 0.002 0.000 0.164 317 0.167 0.003 0.000 0.169 318 0.166 0.002 0.000 0.168 319 0.166 0.002 0.000 0.168 320 0.165 0.003 0.000 0.168 321 0.167 0.002 0.000 0.169 322 0.167 0.002 0.000 0.169 323 0.165 0.002 0.000 0.168 324 0.167 0.002 0.000 0.169 325 0.164 0.002 0.000 0.166 326 0.162 0.002 0.000 0.164 327 0.163 0.003 0.000 0.166 328 0.164 0.003 0.000 0.167 329 0.164 0.002 0.000 0.166 330 0.165 0.002 0.000 0.167 331 0.167 0.002 0.000 0.170 332 0.166 0.002 0.000 0.168 333 0.164 0.002 0.000 0.167 334 0.165 0.002 0.000 0.167 335 0.167 0.003 0.000 0.169 336 0.163 0.002 0.000 0.166 337 0.167 0.002 0.000 0.169 338 0.165 0.002 0.000 0.167 339 0.165 0.003 0.000 0.168 340 0.165 0.002 0.000 0.168 341 0.166 0.002 0.000 0.168 342 0.163 0.002 0.000 0.165 343 0.164 0.002 0.000 0.166 344 0.163 0.002 0.000 0.166 345 0.162 0.002 0.000 0.164 346 0.164 0.002 0.000 0.167 347 0.164 0.002 0.000 0.167 348 0.165 0.002 0.000 0.167 349 0.166 0.002 0.000 0.168 350 0.165 0.002 0.000 0.168 351 0.166 0.002 0.000 0.168 352 0.166 0.002 0.000 0.168 353 0.164 0.002 0.000 0.167 354 0.164 0.002 0.000 0.167 355 0.165 0.002 0.000 0.168 356 0.161 0.002 0.000 0.164 357 0.165 0.002 0.000 0.168 358 0.173 0.003 0.000 0.176 359 0.167 0.002 0.000 0.170 360 0.170 0.002 0.000 0.173 361 0.165 0.002 0.000 0.167 362 0.164 0.003 0.000 0.166 363 0.166 0.002 0.000 0.169 364 0.165 0.002 0.000 0.168 365 0.165 0.002 0.000 0.167 366 0.165 0.002 0.000 0.167 367 0.165 0.003 0.000 0.168 368 0.165 0.002 0.000 0.168 369 0.166 0.002 0.000 0.168 370 0.166 0.003 0.000 0.169 371 0.163 0.002 0.000 0.165 372 0.163 0.002 0.000 0.165 373 0.160 0.002 0.000 0.162 374 0.165 0.002 0.000 0.167 375 0.166 0.002 0.000 0.169 376 0.165 0.003 0.000 0.168 377 0.166 0.002 0.000 0.168 378 0.165 0.002 0.000 0.167 379 0.164 0.002 0.000 0.166 380 0.165 0.002 0.000 0.168 381 0.164 0.002 0.000 0.166 382 0.161 0.002 0.000 0.164 383 0.169 0.002 0.000 0.171 384 0.164 0.002 0.000 0.167 385 0.164 0.002 0.000 0.166 386 0.165 0.002 0.000 0.167 387 0.166 0.002 0.000 0.168 388 0.166 0.002 0.000 0.168 389 0.164 0.002 0.000 0.167 390 0.164 0.002 0.000 0.167 391 0.163 0.002 0.000 0.165 392 0.165 0.002 0.000 0.167 393 0.164 0.002 0.000 0.167 394 0.163 0.002 0.000 0.165 395 0.165 0.002 0.000 0.167 396 0.165 0.002 0.000 0.167 397 0.164 0.002 0.000 0.166 398 0.164 0.002 0.000 0.167 399 0.164 0.002 0.000 0.166 400 0.161 0.002 0.000 0.163 401 0.163 0.002 0.000 0.165 402 0.166 0.002 0.000 0.168 403 0.164 0.002 0.000 0.166 404 0.165 0.002 0.000 0.168 405 0.168 0.002 0.000 0.171 406 0.163 0.002 0.000 0.166 407 0.167 0.002 0.000 0.170 408 0.165 0.002 0.000 0.167 409 0.165 0.002 0.000 0.168 410 0.164 0.002 0.000 0.166 411 0.165 0.002 0.000 0.167 412 0.162 0.002 0.000 0.165 413 0.165 0.002 0.000 0.167 414 0.164 0.002 0.000 0.167 415 0.167 0.002 0.000 0.169 416 0.169 0.002 0.000 0.172 417 0.168 0.002 0.000 0.170 418 0.166 0.002 0.000 0.169 419 0.166 0.002 0.000 0.169 420 0.163 0.002 0.000 0.166 421 0.165 0.002 0.000 0.167 422 0.163 0.002 0.000 0.165 423 0.163 0.002 0.000 0.166 424 0.168 0.002 0.000 0.171 425 0.161 0.002 0.000 0.163 426 0.165 0.003 0.000 0.167 427 0.165 0.002 0.000 0.167 428 0.159 0.004 0.000 0.163 429 0.962 2.218 0.030 3.211 430 0.960 2.213 0.031 3.203 431 0.963 2.225 0.031 3.219 432 0.962 2.221 0.031 3.214 433 0.965 2.241 0.033 3.238 434 0.967 2.198 0.032 3.197 435 0.965 2.214 0.030 3.209 436 0.964 2.229 0.032 3.225 437 0.964 2.232 0.030 3.226 438 0.965 2.237 0.032 3.234 439 0.973 2.266 0.027 3.266 440 0.964 2.220 0.030 3.214 441 1.276 2.892 0.024 4.192 442 1.282 2.867 0.024 4.173 443 1.248 2.925 0.023 4.196 444 1.240 2.938 0.021 4.200 445 1.273 2.877 0.022 4.173 446 1.247 2.907 0.021 4.176 447 1.245 2.915 0.021 4.180 448 1.276 2.879 0.023 4.178 449 1.276 2.882 0.023 4.181 450 1.245 2.918 0.021 4.185 451 1.244 2.910 0.020 4.174 452 1.278 2.875 0.023 4.177 453 1.275 2.882 0.022 4.180 454 1.246 2.918 0.022 4.186 455 1.276 2.884 0.022 4.182 456 1.278 2.863 0.022 4.163 457 1.256 2.898 0.022 4.176 458 1.248 2.906 0.020 4.175 459 1.278 2.878 0.024 4.180 460 1.290 2.807 0.021 4.118 461 1.273 2.870 0.020 4.163 462 1.278 2.879 0.024 4.181 463 1.281 2.874 0.024 4.179 464 1.251 2.923 0.023 4.197 465 1.252 2.905 0.021 4.178 466 1.274 2.885 0.023 4.182 467 1.277 2.880 0.023 4.180 468 1.244 2.946 0.023 4.214 469 1.277 2.887 0.024 4.188 470 1.276 2.894 0.024 4.194 471 1.254 2.903 0.022 4.179 472 1.235 2.962 0.021 4.218 473 1.276 2.885 0.023 4.184 474 1.279 2.886 0.024 4.190 475 1.245 2.924 0.021 4.191 476 1.278 2.894 0.025 4.196 477 1.276 2.885 0.024 4.185 478 1.249 2.917 0.022 4.188 479 1.248 2.918 0.022 4.188 480 1.275 2.878 0.023 4.177 481 1.278 2.881 0.024 4.183 482 1.258 2.895 0.020 4.173 -------------------------------------------------- tot 271.56 532.98 12.28 816.83 total amount of memory used by VASP MPI-rank0 1058677. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 176651. kBytes fftplans : 123807. kBytes grid : 319795. kBytes one-center: 1480. kBytes wavefun : 406944. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 561.899 User time (sec): 515.818 System time (sec): 46.081 Elapsed time (sec): 562.543 Maximum memory used (kb): 1902472. Average memory used (kb): N/A Minor page faults: 186709 Major page faults: 8 Voluntary context switches: 7656