element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:01:25 1248.962868 269.6719 BFGS: 1 16:01:25 1222.105958 261.8161 BFGS: 2 16:01:25 1195.614380 254.2128 BFGS: 3 16:01:25 1169.492527 246.8217 BFGS: 4 16:01:25 1142.244114 239.0355 BFGS: 5 16:01:25 1117.023083 231.9939 BFGS: 6 16:01:25 1092.552448 225.2596 BFGS: 7 16:01:25 1068.632795 218.7434 BFGS: 8 16:01:25 1045.264602 212.4375 BFGS: 9 16:01:25 1022.458116 206.3384 BFGS: 10 16:01:25 1000.219704 200.4318 BFGS: 11 16:01:25 978.549896 194.7114 BFGS: 12 16:01:25 957.445161 189.1710 BFGS: 13 16:01:25 936.898161 183.8104 BFGS: 14 16:01:25 916.893727 178.6291 BFGS: 15 16:01:25 897.410839 173.6088 BFGS: 16 16:01:25 878.439503 168.7433 BFGS: 17 16:01:25 859.968833 164.0270 BFGS: 18 16:01:25 841.986907 159.4544 BFGS: 19 16:01:25 824.481028 155.0202 BFGS: 20 16:01:25 807.437971 150.7192 BFGS: 21 16:01:25 790.844172 146.5463 BFGS: 22 16:01:25 774.685893 142.4967 BFGS: 23 16:01:25 758.949333 138.5657 BFGS: 24 16:01:25 743.620297 134.7546 BFGS: 25 16:01:25 728.679484 131.0574 BFGS: 26 16:01:25 714.109962 127.4789 BFGS: 27 16:01:25 699.886209 124.0056 BFGS: 28 16:01:25 685.994273 120.6277 BFGS: 29 16:01:25 672.425057 117.3415 BFGS: 30 16:01:25 659.169310 114.1435 BFGS: 31 16:01:25 646.216113 111.0674 BFGS: 32 16:01:25 633.556332 108.0812 BFGS: 33 16:01:25 621.180139 105.1763 BFGS: 34 16:01:25 609.308224 102.4055 BFGS: 35 16:01:25 597.982621 99.7726 BFGS: 36 16:01:25 587.170902 97.2684 BFGS: 37 16:01:25 576.844053 94.8848 BFGS: 38 16:01:25 566.975867 92.6146 BFGS: 39 16:01:25 557.542456 90.4512 BFGS: 40 16:01:25 548.521849 88.3885 BFGS: 41 16:01:25 539.893681 86.4211 BFGS: 42 16:01:25 531.638941 84.5438 BFGS: 43 16:01:25 523.739777 82.7519 BFGS: 44 16:01:25 516.179346 81.0410 BFGS: 45 16:01:25 508.941688 79.4069 BFGS: 46 16:01:26 502.011638 77.8457 BFGS: 47 16:01:26 495.374293 76.3673 BFGS: 48 16:01:26 489.013605 74.9540 BFGS: 49 16:01:26 482.916331 73.6020 BFGS: 50 16:01:26 477.070018 72.3082 BFGS: 51 16:01:26 471.462850 71.0697 BFGS: 52 16:01:26 466.083575 69.8836 BFGS: 53 16:01:26 460.921450 68.7474 BFGS: 54 16:01:26 455.966207 67.6587 BFGS: 55 16:01:26 451.208696 66.6186 BFGS: 56 16:01:26 446.654704 65.6251 BFGS: 57 16:01:26 442.291205 64.6751 BFGS: 58 16:01:26 438.106511 63.7656 BFGS: 59 16:01:26 434.090026 62.8941 BFGS: 60 16:01:26 430.232067 62.0584 BFGS: 61 16:01:26 426.523713 61.2568 BFGS: 62 16:01:26 422.957470 60.4884 BFGS: 63 16:01:26 419.527341 59.7503 BFGS: 64 16:01:26 416.225708 59.0408 BFGS: 65 16:01:26 413.045449 58.3581 BFGS: 66 16:01:26 409.979904 57.7007 BFGS: 67 16:01:26 407.022829 57.0672 BFGS: 68 16:01:26 404.168357 56.4561 BFGS: 69 16:01:26 401.410964 55.8663 BFGS: 70 16:01:26 398.745434 55.2964 BFGS: 71 16:01:26 396.166832 54.7457 BFGS: 72 16:01:26 393.670656 54.2161 BFGS: 73 16:01:26 391.258946 53.7051 BFGS: 74 16:01:26 388.926212 53.2114 BFGS: 75 16:01:26 386.667364 52.7337 BFGS: 76 16:01:26 384.477668 52.2710 BFGS: 77 16:01:26 382.352688 51.8223 BFGS: 78 16:01:26 380.288261 51.3866 BFGS: 79 16:01:26 378.280454 50.9631 BFGS: 80 16:01:26 376.325545 50.5508 BFGS: 81 16:01:26 374.419998 50.1491 BFGS: 82 16:01:26 372.560444 49.7572 BFGS: 83 16:01:26 370.743667 49.3744 BFGS: 84 16:01:26 368.966592 49.0000 BFGS: 85 16:01:26 367.226271 48.6334 BFGS: 86 16:01:26 365.519877 48.2741 BFGS: 87 16:01:26 363.844689 47.9213 BFGS: 88 16:01:26 362.198085 47.5746 BFGS: 89 16:01:26 360.577531 47.2335 BFGS: 90 16:01:26 358.980494 46.8980 BFGS: 91 16:01:26 357.408769 46.5681 BFGS: 92 16:01:26 355.859618 46.2433 BFGS: 93 16:01:26 354.330232 45.9228 BFGS: 94 16:01:26 352.817914 45.6062 BFGS: 95 16:01:26 351.320047 45.2929 BFGS: 96 16:01:26 349.834071 44.9823 BFGS: 97 16:01:26 348.357466 44.6740 BFGS: 98 16:01:26 346.887725 44.3674 BFGS: 99 16:01:26 345.422342 44.0620 BFGS: 100 16:01:26 343.958791 43.7573 BFGS: 101 16:01:26 342.494503 43.4527 BFGS: 102 16:01:26 341.026849 43.1478 BFGS: 103 16:01:26 339.553102 42.8419 BFGS: 104 16:01:26 338.070409 42.5346 BFGS: 105 16:01:26 336.575748 42.2251 BFGS: 106 16:01:26 335.065873 41.9129 BFGS: 107 16:01:26 333.537253 41.5973 BFGS: 108 16:01:26 331.985991 41.2775 BFGS: 109 16:01:26 330.407732 40.9526 BFGS: 110 16:01:26 328.797538 40.6217 BFGS: 111 16:01:26 327.149742 40.2836 BFGS: 112 16:01:26 325.457755 39.9371 BFGS: 113 16:01:26 323.713825 39.5808 BFGS: 114 16:01:26 321.908728 39.2127 BFGS: 115 16:01:26 320.031362 38.8308 BFGS: 116 16:01:26 318.068220 38.4326 BFGS: 117 16:01:26 316.002696 38.0148 BFGS: 118 16:01:26 313.814166 37.8541 BFGS: 119 16:01:26 311.476776 37.7874 BFGS: 120 16:01:26 308.957834 37.6939 BFGS: 121 16:01:26 306.215707 37.5667 BFGS: 122 16:01:26 303.197128 37.3965 BFGS: 123 16:01:26 299.833864 37.1705 BFGS: 124 16:01:26 296.038947 36.8712 BFGS: 125 16:01:26 291.703135 36.4748 BFGS: 126 16:01:26 286.692969 35.9606 BFGS: 127 16:01:26 280.879744 35.2865 BFGS: 128 16:01:26 274.130274 34.4023 BFGS: 129 16:01:26 266.334640 33.2607 BFGS: 130 16:01:26 257.464954 31.8265 BFGS: 131 16:01:26 247.623614 30.1093 BFGS: 132 16:01:26 237.120290 28.1567 BFGS: 133 16:01:26 226.332325 26.0612 BFGS: 134 16:01:26 215.635274 23.9347 BFGS: 135 16:01:26 205.959410 22.0040 BFGS: 136 16:01:26 197.234729 20.2821 BFGS: 137 16:01:26 189.301547 18.7494 BFGS: 138 16:01:26 182.034257 17.3841 BFGS: 139 16:01:26 175.333192 16.1652 BFGS: 140 16:01:26 169.117687 15.5211 BFGS: 141 16:01:26 163.333555 14.9686 BFGS: 142 16:01:26 157.947765 14.4709 BFGS: 143 16:01:26 152.909264 14.0183 BFGS: 144 16:01:26 148.176374 13.6032 BFGS: 145 16:01:26 143.714828 13.2196 BFGS: 146 16:01:26 139.496265 12.8628 BFGS: 147 16:01:26 135.497061 12.5289 BFGS: 148 16:01:26 131.697413 12.2149 BFGS: 149 16:01:26 128.080616 11.9182 BFGS: 150 16:01:26 124.632494 11.6368 BFGS: 151 16:01:26 121.340710 11.3765 BFGS: 152 16:01:26 118.190813 11.1457 BFGS: 153 16:01:26 115.171836 10.9255 BFGS: 154 16:01:26 112.275975 10.7148 BFGS: 155 16:01:26 109.496399 10.5128 BFGS: 156 16:01:26 106.827093 10.3188 BFGS: 157 16:01:26 104.262733 10.1321 BFGS: 158 16:01:26 101.799218 9.9526 BFGS: 159 16:01:26 99.440669 9.7805 BFGS: 160 16:01:26 97.182234 9.6139 BFGS: 161 16:01:26 95.021823 9.4522 BFGS: 162 16:01:26 92.957738 9.2952 BFGS: 163 16:01:26 90.988635 9.1426 BFGS: 164 16:01:26 89.115231 8.9973 BFGS: 165 16:01:26 87.342564 8.8589 BFGS: 166 16:01:26 85.669220 8.7241 BFGS: 167 16:01:26 84.095615 8.5928 BFGS: 168 16:01:26 82.622398 8.4648 BFGS: 169 16:01:26 81.250437 8.3398 BFGS: 170 16:01:26 79.980777 8.2176 BFGS: 171 16:01:26 78.818949 8.1110 BFGS: 172 16:01:26 77.770016 8.0114 BFGS: 173 16:01:26 76.831903 7.9134 BFGS: 174 16:01:26 76.003290 7.8159 BFGS: 175 16:01:26 75.280435 7.7170 BFGS: 176 16:01:26 74.654414 7.6133 BFGS: 177 16:01:26 74.161812 7.5310 BFGS: 178 16:01:27 73.736005 7.4657 BFGS: 179 16:01:27 73.334734 7.3976 BFGS: 180 16:01:27 72.931549 7.3257 BFGS: 181 16:01:27 72.561107 7.2586 BFGS: 182 16:01:27 72.212574 7.1957 BFGS: 183 16:01:27 71.890423 7.1372 BFGS: 184 16:01:27 71.608388 7.0848 BFGS: 185 16:01:27 71.420751 7.0527 BFGS: 186 16:01:27 71.326444 7.0513 BFGS: 187 16:01:27 71.262347 7.0643 BFGS: 188 16:01:27 71.207521 7.0787 BFGS: 189 16:01:27 71.110729 7.0924 BFGS: 190 16:01:27 70.872018 7.0976 BFGS: 191 16:01:27 70.375903 7.0685 BFGS: 192 16:01:27 69.586325 6.9898 BFGS: 193 16:01:27 68.685828 6.8851 BFGS: 194 16:01:27 67.892082 6.7882 BFGS: 195 16:01:27 67.140056 6.6961 BFGS: 196 16:01:27 66.410245 6.6086 BFGS: 197 16:01:27 65.695382 6.5226 BFGS: 198 16:01:27 64.991831 6.4378 BFGS: 199 16:01:27 64.297804 6.3540 BFGS: 200 16:01:27 63.612373 6.2712 BFGS: 201 16:01:27 62.935057 6.1894 BFGS: 202 16:01:27 62.265608 6.1086 BFGS: 203 16:01:27 61.603904 6.0286 BFGS: 204 16:01:27 60.949894 5.9495 BFGS: 205 16:01:27 60.303558 5.8713 BFGS: 206 16:01:27 59.664893 5.7939 BFGS: 207 16:01:27 59.033897 5.7174 BFGS: 208 16:01:27 58.410566 5.6416 BFGS: 209 16:01:27 57.794888 5.5667 BFGS: 210 16:01:27 57.186848 5.4926 BFGS: 211 16:01:27 56.586420 5.4192 BFGS: 212 16:01:27 55.993198 5.3565 BFGS: 213 16:01:27 55.406288 5.2976 BFGS: 214 16:01:27 54.825623 5.2393 BFGS: 215 16:01:27 54.251159 5.1816 BFGS: 216 16:01:27 53.682850 5.1245 BFGS: 217 16:01:27 53.120649 5.0680 BFGS: 218 16:01:27 52.564508 5.0121 BFGS: 219 16:01:27 52.014376 4.9568 BFGS: 220 16:01:27 51.470203 4.9020 BFGS: 221 16:01:27 50.931938 4.8477 BFGS: 222 16:01:27 50.399529 4.7941 BFGS: 223 16:01:27 49.872925 4.7409 BFGS: 224 16:01:27 49.352072 4.6883 BFGS: 225 16:01:27 48.836921 4.6362 BFGS: 226 16:01:27 48.327419 4.5846 BFGS: 227 16:01:27 47.823515 4.5335 BFGS: 228 16:01:27 47.325158 4.4829 BFGS: 229 16:01:27 46.832298 4.4328 BFGS: 230 16:01:27 46.344886 4.3832 BFGS: 231 16:01:27 45.862871 4.3340 BFGS: 232 16:01:27 45.386206 4.2854 BFGS: 233 16:01:27 44.914841 4.2372 BFGS: 234 16:01:27 44.448730 4.1894 BFGS: 235 16:01:27 43.987824 4.1421 BFGS: 236 16:01:27 43.532079 4.0952 BFGS: 237 16:01:27 43.081447 4.0488 BFGS: 238 16:01:27 42.635883 4.0028 BFGS: 239 16:01:27 42.195344 3.9572 BFGS: 240 16:01:27 41.759783 3.9121 BFGS: 241 16:01:27 41.329159 3.8673 BFGS: 242 16:01:27 40.903428 3.8230 BFGS: 243 16:01:27 40.482547 3.7790 BFGS: 244 16:01:27 40.066475 3.7355 BFGS: 245 16:01:27 39.655170 3.6923 BFGS: 246 16:01:27 39.248591 3.6496 BFGS: 247 16:01:27 38.846698 3.6072 BFGS: 248 16:01:27 38.449452 3.5651 BFGS: 249 16:01:27 38.056813 3.5235 BFGS: 250 16:01:27 37.668742 3.4822 BFGS: 251 16:01:27 37.285201 3.4413 BFGS: 252 16:01:27 36.906152 3.4007 BFGS: 253 16:01:27 36.531559 3.3605 BFGS: 254 16:01:27 36.161383 3.3206 BFGS: 255 16:01:27 35.795589 3.2811 BFGS: 256 16:01:27 35.434141 3.2419 BFGS: 257 16:01:27 35.077002 3.2031 BFGS: 258 16:01:27 34.724140 3.1645 BFGS: 259 16:01:27 34.375517 3.1263 BFGS: 260 16:01:27 34.031101 3.0885 BFGS: 261 16:01:27 33.690858 3.0509 BFGS: 262 16:01:27 33.354754 3.0136 BFGS: 263 16:01:27 33.022756 2.9767 BFGS: 264 16:01:27 32.694832 2.9401 BFGS: 265 16:01:27 32.370949 2.9037 BFGS: 266 16:01:27 32.051076 2.8677 BFGS: 267 16:01:27 31.735074 2.8365 BFGS: 268 16:01:27 31.422176 2.8112 BFGS: 269 16:01:27 31.112194 2.7864 BFGS: 270 16:01:27 30.805112 2.7619 BFGS: 271 16:01:27 30.500872 2.7377 BFGS: 272 16:01:27 30.199431 2.7136 BFGS: 273 16:01:27 29.900751 2.6898 BFGS: 274 16:01:27 29.604776 2.6669 BFGS: 275 16:01:27 29.311243 2.6449 BFGS: 276 16:01:27 29.020038 2.6231 BFGS: 277 16:01:27 28.731156 2.6015 BFGS: 278 16:01:27 28.444589 2.5801 BFGS: 279 16:01:27 28.160329 2.5588 BFGS: 280 16:01:27 27.878367 2.5377 BFGS: 281 16:01:27 27.598694 2.5168 BFGS: 282 16:01:27 27.321300 2.4961 BFGS: 283 16:01:27 27.046172 2.4755 BFGS: 284 16:01:27 26.773300 2.4551 BFGS: 285 16:01:27 26.502671 2.4349 BFGS: 286 16:01:27 26.234272 2.4148 BFGS: 287 16:01:27 25.968091 2.3949 BFGS: 288 16:01:27 25.704114 2.3751 BFGS: 289 16:01:27 25.442327 2.3555 BFGS: 290 16:01:27 25.182718 2.3361 BFGS: 291 16:01:27 24.925272 2.3168 BFGS: 292 16:01:27 24.669976 2.2976 BFGS: 293 16:01:27 24.416815 2.2786 BFGS: 294 16:01:27 24.165776 2.2598 BFGS: 295 16:01:27 23.916844 2.2410 BFGS: 296 16:01:27 23.670005 2.2225 BFGS: 297 16:01:27 23.425245 2.2040 BFGS: 298 16:01:27 23.182551 2.1857 BFGS: 299 16:01:27 22.941908 2.1676 BFGS: 300 16:01:27 22.703303 2.1496 BFGS: 301 16:01:27 22.466722 2.1317 BFGS: 302 16:01:27 22.232150 2.1139 BFGS: 303 16:01:27 21.999575 2.0963 BFGS: 304 16:01:27 21.768983 2.0788 BFGS: 305 16:01:27 21.540360 2.0614 BFGS: 306 16:01:27 21.313692 2.0442 BFGS: 307 16:01:28 21.088968 2.0270 BFGS: 308 16:01:28 20.866173 2.0100 BFGS: 309 16:01:28 20.645295 1.9932 BFGS: 310 16:01:28 20.426320 1.9764 BFGS: 311 16:01:28 20.209237 1.9598 BFGS: 312 16:01:28 19.994031 1.9433 BFGS: 313 16:01:28 19.780687 1.9271 BFGS: 314 16:01:28 19.569163 1.9115 BFGS: 315 16:01:28 19.359463 1.8961 BFGS: 316 16:01:28 19.151560 1.8807 BFGS: 317 16:01:28 18.945429 1.8656 BFGS: 318 16:01:28 18.741047 1.8505 BFGS: 319 16:01:28 18.538391 1.8356 BFGS: 320 16:01:28 18.337440 1.8208 BFGS: 321 16:01:28 18.138176 1.8061 BFGS: 322 16:01:28 17.940578 1.7915 BFGS: 323 16:01:28 17.744630 1.7771 BFGS: 324 16:01:28 17.550314 1.7627 BFGS: 325 16:01:28 17.357613 1.7485 BFGS: 326 16:01:28 17.166511 1.7344 BFGS: 327 16:01:28 16.976994 1.7203 BFGS: 328 16:01:28 16.789046 1.7064 BFGS: 329 16:01:28 16.602653 1.6926 BFGS: 330 16:01:28 16.417803 1.6789 BFGS: 331 16:01:28 16.234481 1.6653 BFGS: 332 16:01:28 16.052675 1.6518 BFGS: 333 16:01:28 15.872373 1.6384 BFGS: 334 16:01:28 15.693561 1.6251 BFGS: 335 16:01:28 15.516229 1.6119 BFGS: 336 16:01:28 15.340366 1.5988 BFGS: 337 16:01:28 15.165959 1.5858 BFGS: 338 16:01:28 14.992998 1.5728 BFGS: 339 16:01:28 14.821473 1.5600 BFGS: 340 16:01:28 14.651372 1.5473 BFGS: 341 16:01:28 14.482685 1.5346 BFGS: 342 16:01:28 14.315403 1.5220 BFGS: 343 16:01:28 14.149515 1.5096 BFGS: 344 16:01:28 13.985011 1.4972 BFGS: 345 16:01:28 13.821883 1.4849 BFGS: 346 16:01:28 13.660120 1.4726 BFGS: 347 16:01:28 13.499713 1.4605 BFGS: 348 16:01:28 13.340653 1.4485 BFGS: 349 16:01:28 13.182930 1.4365 BFGS: 350 16:01:28 13.026537 1.4246 BFGS: 351 16:01:28 12.871463 1.4128 BFGS: 352 16:01:28 12.717701 1.4011 BFGS: 353 16:01:28 12.565241 1.3894 BFGS: 354 16:01:28 12.414076 1.3778 BFGS: 355 16:01:28 12.264195 1.3663 BFGS: 356 16:01:28 12.115593 1.3549 BFGS: 357 16:01:28 11.968259 1.3436 BFGS: 358 16:01:28 11.822186 1.3323 BFGS: 359 16:01:28 11.677366 1.3211 BFGS: 360 16:01:28 11.533790 1.3100 BFGS: 361 16:01:28 11.391452 1.2989 BFGS: 362 16:01:28 11.250342 1.2880 BFGS: 363 16:01:28 11.110454 1.2771 BFGS: 364 16:01:28 10.971779 1.2662 BFGS: 365 16:01:28 10.834311 1.2555 BFGS: 366 16:01:28 10.698041 1.2448 BFGS: 367 16:01:28 10.562961 1.2341 BFGS: 368 16:01:28 10.429066 1.2236 BFGS: 369 16:01:28 10.296346 1.2131 BFGS: 370 16:01:28 10.164795 1.2027 BFGS: 371 16:01:28 10.034407 1.1923 BFGS: 372 16:01:28 9.905173 1.1820 BFGS: 373 16:01:28 9.777086 1.1718 BFGS: 374 16:01:28 9.650140 1.1617 BFGS: 375 16:01:28 9.524328 1.1516 BFGS: 376 16:01:28 9.399642 1.1415 BFGS: 377 16:01:28 9.276076 1.1316 BFGS: 378 16:01:28 9.153624 1.1217 BFGS: 379 16:01:28 9.032278 1.1118 BFGS: 380 16:01:28 8.912031 1.1020 BFGS: 381 16:01:28 8.792878 1.0923 BFGS: 382 16:01:28 8.674811 1.0826 BFGS: 383 16:01:28 8.557825 1.0730 BFGS: 384 16:01:28 8.441912 1.0635 BFGS: 385 16:01:28 8.327067 1.0540 BFGS: 386 16:01:28 8.213282 1.0446 BFGS: 387 16:01:28 8.100552 1.0352 BFGS: 388 16:01:28 7.988871 1.0259 BFGS: 389 16:01:28 7.878232 1.0167 BFGS: 390 16:01:28 7.768629 1.0075 BFGS: 391 16:01:28 7.660056 0.9983 BFGS: 392 16:01:28 7.552507 0.9892 BFGS: 393 16:01:28 7.445977 0.9802 BFGS: 394 16:01:28 7.340458 0.9712 BFGS: 395 16:01:28 7.235946 0.9623 BFGS: 396 16:01:28 7.132434 0.9535 BFGS: 397 16:01:28 7.029916 0.9446 BFGS: 398 16:01:28 6.928388 0.9359 BFGS: 399 16:01:28 6.827843 0.9272 BFGS: 400 16:01:28 6.728275 0.9185 BFGS: 401 16:01:28 6.629679 0.9099 BFGS: 402 16:01:28 6.532049 0.9014 BFGS: 403 16:01:28 6.435380 0.8929 BFGS: 404 16:01:28 6.339666 0.8844 BFGS: 405 16:01:28 6.244902 0.8760 BFGS: 406 16:01:28 6.151083 0.8676 BFGS: 407 16:01:28 6.058202 0.8593 BFGS: 408 16:01:28 5.966255 0.8511 BFGS: 409 16:01:28 5.875237 0.8429 BFGS: 410 16:01:28 5.785141 0.8347 BFGS: 411 16:01:28 5.695964 0.8266 BFGS: 412 16:01:28 5.607699 0.8185 BFGS: 413 16:01:28 5.520343 0.8105 BFGS: 414 16:01:28 5.433888 0.8026 BFGS: 415 16:01:28 5.348331 0.7946 BFGS: 416 16:01:28 5.263667 0.7868 BFGS: 417 16:01:28 5.179890 0.7789 BFGS: 418 16:01:28 5.096995 0.7711 BFGS: 419 16:01:28 5.014979 0.7634 BFGS: 420 16:01:28 4.933835 0.7557 BFGS: 421 16:01:28 4.853558 0.7480 BFGS: 422 16:01:28 4.774145 0.7404 BFGS: 423 16:01:28 4.695591 0.7329 BFGS: 424 16:01:28 4.617890 0.7253 BFGS: 425 16:01:28 4.541037 0.7179 BFGS: 426 16:01:28 4.465029 0.7104 BFGS: 427 16:01:28 4.389861 0.7030 BFGS: 428 16:01:28 4.315528 0.6957 BFGS: 429 16:01:28 4.242025 0.6883 BFGS: 430 16:01:28 4.169348 0.6811 BFGS: 431 16:01:28 4.097492 0.6738 BFGS: 432 16:01:28 4.026453 0.6667 BFGS: 433 16:01:28 3.956227 0.6595 BFGS: 434 16:01:28 3.886809 0.6524 BFGS: 435 16:01:28 3.818194 0.6453 BFGS: 436 16:01:28 3.750379 0.6383 BFGS: 437 16:01:28 3.683359 0.6313 BFGS: 438 16:01:28 3.617129 0.6243 BFGS: 439 16:01:28 3.551686 0.6174 BFGS: 440 16:01:28 3.487025 0.6106 BFGS: 441 16:01:28 3.423142 0.6037 BFGS: 442 16:01:28 3.360033 0.5969 BFGS: 443 16:01:28 3.297694 0.5902 BFGS: 444 16:01:28 3.236120 0.5834 BFGS: 445 16:01:28 3.175307 0.5767 BFGS: 446 16:01:28 3.115252 0.5701 BFGS: 447 16:01:28 3.055951 0.5635 BFGS: 448 16:01:28 2.997399 0.5569 BFGS: 449 16:01:28 2.939592 0.5503 BFGS: 450 16:01:29 2.882527 0.5438 BFGS: 451 16:01:29 2.826199 0.5374 BFGS: 452 16:01:29 2.770605 0.5309 BFGS: 453 16:01:29 2.715740 0.5245 BFGS: 454 16:01:29 2.661602 0.5182 BFGS: 455 16:01:29 2.608185 0.5118 BFGS: 456 16:01:29 2.555487 0.5055 BFGS: 457 16:01:29 2.503504 0.4993 BFGS: 458 16:01:29 2.452231 0.4930 BFGS: 459 16:01:29 2.401665 0.4868 BFGS: 460 16:01:29 2.351802 0.4807 BFGS: 461 16:01:29 2.302639 0.4745 BFGS: 462 16:01:29 2.254172 0.4684 BFGS: 463 16:01:29 2.206397 0.4624 BFGS: 464 16:01:29 2.159312 0.4563 BFGS: 465 16:01:29 2.112911 0.4503 BFGS: 466 16:01:29 2.067192 0.4444 BFGS: 467 16:01:29 2.022151 0.4384 BFGS: 468 16:01:29 1.977784 0.4325 BFGS: 469 16:01:29 1.934089 0.4266 BFGS: 470 16:01:29 1.891061 0.4208 BFGS: 471 16:01:29 1.848697 0.4150 BFGS: 472 16:01:29 1.806994 0.4092 BFGS: 473 16:01:29 1.765949 0.4034 BFGS: 474 16:01:29 1.725557 0.3977 BFGS: 475 16:01:29 1.685815 0.3921 BFGS: 476 16:01:29 1.646705 0.3865 BFGS: 477 16:01:29 1.608217 0.3810 BFGS: 478 16:01:29 1.570340 0.3756 BFGS: 479 16:01:29 1.533046 0.3703 BFGS: 480 16:01:29 1.496275 0.3651 BFGS: 481 16:01:29 1.460018 0.3600 BFGS: 482 16:01:29 1.424273 0.3549 BFGS: 483 16:01:29 1.389037 0.3498 BFGS: 484 16:01:29 1.354308 0.3448 BFGS: 485 16:01:29 1.320082 0.3397 BFGS: 486 16:01:29 1.286357 0.3348 BFGS: 487 16:01:29 1.253131 0.3298 BFGS: 488 16:01:29 1.220400 0.3248 BFGS: 489 16:01:29 1.188162 0.3199 BFGS: 490 16:01:29 1.156414 0.3150 BFGS: 491 16:01:29 1.125154 0.3102 BFGS: 492 16:01:29 1.094380 0.3053 BFGS: 493 16:01:29 1.064087 0.3005 BFGS: 494 16:01:29 1.034275 0.2957 BFGS: 495 16:01:29 1.004939 0.2910 BFGS: 496 16:01:29 0.976079 0.2862 BFGS: 497 16:01:29 0.947691 0.2815 BFGS: 498 16:01:29 0.919773 0.2768 BFGS: 499 16:01:29 0.892322 0.2722 BFGS: 500 16:01:29 0.865336 0.2675 BFGS: 501 16:01:29 0.838813 0.2629 BFGS: 502 16:01:29 0.812749 0.2583 BFGS: 503 16:01:29 0.787143 0.2538 BFGS: 504 16:01:29 0.761992 0.2492 BFGS: 505 16:01:29 0.737294 0.2447 BFGS: 506 16:01:29 0.713047 0.2402 BFGS: 507 16:01:29 0.689247 0.2358 BFGS: 508 16:01:29 0.665893 0.2313 BFGS: 509 16:01:29 0.642983 0.2269 BFGS: 510 16:01:29 0.620513 0.2225 BFGS: 511 16:01:29 0.598483 0.2181 BFGS: 512 16:01:29 0.576889 0.2138 BFGS: 513 16:01:29 0.555729 0.2094 BFGS: 514 16:01:29 0.535001 0.2051 BFGS: 515 16:01:29 0.514702 0.2008 BFGS: 516 16:01:29 0.494832 0.1966 BFGS: 517 16:01:29 0.475386 0.1923 BFGS: 518 16:01:29 0.456364 0.1881 BFGS: 519 16:01:29 0.437763 0.1839 BFGS: 520 16:01:29 0.419580 0.1797 BFGS: 521 16:01:29 0.401814 0.1756 BFGS: 522 16:01:29 0.384463 0.1714 BFGS: 523 16:01:29 0.367524 0.1673 BFGS: 524 16:01:29 0.350995 0.1632 BFGS: 525 16:01:29 0.334874 0.1592 BFGS: 526 16:01:29 0.319159 0.1551 BFGS: 527 16:01:29 0.303849 0.1511 BFGS: 528 16:01:29 0.288940 0.1471 BFGS: 529 16:01:29 0.274431 0.1431 BFGS: 530 16:01:29 0.260320 0.1391 BFGS: 531 16:01:29 0.246605 0.1352 BFGS: 532 16:01:29 0.233284 0.1313 BFGS: 533 16:01:29 0.220354 0.1273 BFGS: 534 16:01:29 0.207815 0.1235 BFGS: 535 16:01:29 0.195663 0.1196 BFGS: 536 16:01:29 0.183897 0.1157 BFGS: 537 16:01:29 0.172516 0.1119 BFGS: 538 16:01:29 0.161516 0.1081 BFGS: 539 16:01:29 0.150896 0.1043 BFGS: 540 16:01:29 0.140655 0.1005 BFGS: 541 16:01:29 0.130790 0.0968 BFGS: 542 16:01:29 0.121300 0.0930 BFGS: 543 16:01:29 0.112182 0.0893 BFGS: 544 16:01:29 0.103434 0.0856 BFGS: 545 16:01:29 0.095056 0.0819 BFGS: 546 16:01:29 0.087045 0.0783 BFGS: 547 16:01:29 0.079399 0.0746 BFGS: 548 16:01:29 0.072116 0.0710 BFGS: 549 16:01:29 0.065195 0.0674 BFGS: 550 16:01:29 0.058633 0.0638 BFGS: 551 16:01:29 0.052430 0.0602 BFGS: 552 16:01:29 0.046583 0.0567 BFGS: 553 16:01:29 0.041090 0.0532 BFGS: 554 16:01:29 0.035950 0.0496 BFGS: 555 16:01:29 0.031161 0.0461 BFGS: 556 16:01:29 0.026721 0.0427 BFGS: 557 16:01:29 0.022629 0.0392 BFGS: 558 16:01:29 0.018883 0.0357 BFGS: 559 16:01:29 0.015481 0.0323 BFGS: 560 16:01:29 0.012421 0.0289 BFGS: 561 16:01:29 0.009702 0.0255 BFGS: 562 16:01:29 0.007322 0.0221 BFGS: 563 16:01:29 0.005279 0.0187 BFGS: 564 16:01:29 0.003573 0.0154 BFGS: 565 16:01:29 0.002200 0.0121 BFGS: 566 16:01:29 0.001160 0.0087 BFGS: 567 16:01:29 0.000451 0.0054 BFGS: 568 16:01:29 0.000071 0.0022 BFGS: 569 16:01:29 0.000000 0.0000 BFGS: 570 16:01:29 0.000000 0.0000 BFGS: 571 16:01:29 0.000000 0.0000 Minimization converged after 571 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.57920765e-29 1.78461671e-29 4.50416265e-01] [0.00000000e+00 1.03900403e-16 5.49583735e-01] [6.66666667e-01 3.33333333e-01 7.83749598e-01] [6.66666667e-01 3.33333333e-01 8.82917068e-01] [3.33333333e-01 6.66666667e-01 1.17082932e-01] [3.33333333e-01 6.66666667e-01 2.16250402e-01] [1.14897458e-17 1.38803522e-29 2.92750310e-01] [1.00000000e+00 2.67692506e-29 7.07249690e-01] [6.66666667e-01 3.33333333e-01 6.26083644e-01] [6.66666667e-01 3.33333333e-01 4.05830229e-02] [3.33333333e-01 6.66666667e-01 9.59416977e-01] [3.33333333e-01 6.66666667e-01 3.73916356e-01]] cellpar = Cell([[7.350000000000187, -3.9279016690096707e-16, -4.986603577606455e-15], [-3.6750000000000935, 6.365286717815789, 4.96515401420506e-15], [-8.475027354678354e-14, 4.864988710104595e-14, 85.17298316047035]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0