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 10:35:43 1248.962868 269.671883 BFGS: 1 10:35:44 1222.105958 261.816099 BFGS: 2 10:35:44 1195.614380 254.212757 BFGS: 3 10:35:44 1169.492527 246.821694 BFGS: 4 10:35:44 1142.244114 239.035514 BFGS: 5 10:35:44 1117.023083 231.993909 BFGS: 6 10:35:45 1092.552448 225.259564 BFGS: 7 10:35:45 1068.632795 218.743377 BFGS: 8 10:35:45 1045.264602 212.437468 BFGS: 9 10:35:45 1022.458116 206.338435 BFGS: 10 10:35:45 1000.219704 200.431797 BFGS: 11 10:35:46 978.549896 194.711391 BFGS: 12 10:35:46 957.445161 189.171049 BFGS: 13 10:35:46 936.898161 183.810359 BFGS: 14 10:35:46 916.893727 178.629081 BFGS: 15 10:35:46 897.410839 173.608820 BFGS: 16 10:35:47 878.439503 168.743344 BFGS: 17 10:35:47 859.968833 164.027037 BFGS: 18 10:35:47 841.986907 159.454431 BFGS: 19 10:35:47 824.481028 155.020198 BFGS: 20 10:35:48 807.437971 150.719157 BFGS: 21 10:35:48 790.844172 146.546278 BFGS: 22 10:35:48 774.685893 142.496685 BFGS: 23 10:35:49 758.949333 138.565655 BFGS: 24 10:35:49 743.620297 134.754637 BFGS: 25 10:35:49 728.679484 131.057441 BFGS: 26 10:35:49 714.109962 127.478935 BFGS: 27 10:35:49 699.886209 124.005596 BFGS: 28 10:35:49 685.994273 120.627685 BFGS: 29 10:35:50 672.425057 117.341503 BFGS: 30 10:35:50 659.169310 114.143497 BFGS: 31 10:35:50 646.216113 111.067427 BFGS: 32 10:35:50 633.556332 108.081206 BFGS: 33 10:35:50 621.180139 105.176312 BFGS: 34 10:35:50 609.308224 102.405531 BFGS: 35 10:35:50 597.982621 99.772599 BFGS: 36 10:35:51 587.170902 97.268399 BFGS: 37 10:35:51 576.844053 94.884824 BFGS: 38 10:35:51 566.975867 92.614601 BFGS: 39 10:35:51 557.542456 90.451152 BFGS: 40 10:35:51 548.521849 88.388476 BFGS: 41 10:35:51 539.893681 86.421057 BFGS: 42 10:35:51 531.638941 84.543791 BFGS: 43 10:35:51 523.739777 82.751928 BFGS: 44 10:35:52 516.179346 81.041026 BFGS: 45 10:35:52 508.941688 79.406915 BFGS: 46 10:35:52 502.011638 77.845664 BFGS: 47 10:35:52 495.374293 76.367307 BFGS: 48 10:35:52 489.013605 74.953972 BFGS: 49 10:35:52 482.916331 73.601982 BFGS: 50 10:35:52 477.070018 72.308202 BFGS: 51 10:35:53 471.462850 71.069682 BFGS: 52 10:35:53 466.083575 69.883631 BFGS: 53 10:35:53 460.921450 68.747403 BFGS: 54 10:35:53 455.966207 67.658727 BFGS: 55 10:35:53 451.208696 66.618612 BFGS: 56 10:35:53 446.654704 65.625124 BFGS: 57 10:35:53 442.291205 64.675069 BFGS: 58 10:35:54 438.106511 63.765597 BFGS: 59 10:35:54 434.090026 62.894145 BFGS: 60 10:35:54 430.232067 62.058383 BFGS: 61 10:35:54 426.523713 61.256792 BFGS: 62 10:35:54 422.957470 60.488384 BFGS: 63 10:35:54 419.527341 59.750311 BFGS: 64 10:35:54 416.225708 59.040773 BFGS: 65 10:35:54 413.045449 58.358093 BFGS: 66 10:35:55 409.979904 57.700712 BFGS: 67 10:35:55 407.022829 57.067175 BFGS: 68 10:35:55 404.168357 56.456121 BFGS: 69 10:35:55 401.410964 55.866275 BFGS: 70 10:35:55 398.745434 55.296438 BFGS: 71 10:35:55 396.166832 54.745676 BFGS: 72 10:35:55 393.670656 54.216138 BFGS: 73 10:35:56 391.258946 53.705132 BFGS: 74 10:35:56 388.926212 53.211379 BFGS: 75 10:35:56 386.667364 52.733702 BFGS: 76 10:35:56 384.477668 52.271011 BFGS: 77 10:35:56 382.352688 51.822294 BFGS: 78 10:35:56 380.288261 51.386606 BFGS: 79 10:35:56 378.280454 50.963063 BFGS: 80 10:35:56 376.325545 50.550834 BFGS: 81 10:35:57 374.419998 50.149135 BFGS: 82 10:35:57 372.560444 49.757228 BFGS: 83 10:35:57 370.743667 49.374413 BFGS: 84 10:35:57 368.966592 49.000027 BFGS: 85 10:35:57 367.226271 48.633439 BFGS: 86 10:35:57 365.519877 48.274051 BFGS: 87 10:35:57 363.844689 47.921291 BFGS: 88 10:35:57 362.198085 47.574612 BFGS: 89 10:35:58 360.577531 47.233489 BFGS: 90 10:35:58 358.980494 46.898007 BFGS: 91 10:35:58 357.408769 46.568137 BFGS: 92 10:35:58 355.859618 46.243274 BFGS: 93 10:35:58 354.330232 45.922822 BFGS: 94 10:35:58 352.817914 45.606212 BFGS: 95 10:35:58 351.320047 45.292894 BFGS: 96 10:35:58 349.834071 44.982334 BFGS: 97 10:35:59 348.357466 44.674008 BFGS: 98 10:35:59 346.887725 44.367400 BFGS: 99 10:35:59 345.422342 44.061992 BFGS: 100 10:35:59 343.958791 43.757269 BFGS: 101 10:35:59 342.494503 43.452708 BFGS: 102 10:35:59 341.026849 43.147775 BFGS: 103 10:35:59 339.553102 42.841921 BFGS: 104 10:35:59 338.070409 42.534574 BFGS: 105 10:36:00 336.575748 42.225131 BFGS: 106 10:36:00 335.065873 41.912945 BFGS: 107 10:36:00 333.537253 41.597319 BFGS: 108 10:36:00 331.985991 41.277485 BFGS: 109 10:36:00 330.407732 40.952588 BFGS: 110 10:36:00 328.797538 40.621662 BFGS: 111 10:36:00 327.149742 40.283604 BFGS: 112 10:36:00 325.457755 39.937135 BFGS: 113 10:36:00 323.713825 39.580758 BFGS: 114 10:36:01 321.908728 39.212700 BFGS: 115 10:36:01 320.031362 38.830834 BFGS: 116 10:36:01 318.068220 38.432591 BFGS: 117 10:36:01 316.002696 38.014830 BFGS: 118 10:36:01 313.814166 37.854094 BFGS: 119 10:36:01 311.476776 37.787397 BFGS: 120 10:36:01 308.957834 37.693883 BFGS: 121 10:36:01 306.215707 37.566676 BFGS: 122 10:36:02 303.197128 37.396454 BFGS: 123 10:36:02 299.833864 37.170470 BFGS: 124 10:36:02 296.038947 36.871225 BFGS: 125 10:36:02 291.703135 36.474773 BFGS: 126 10:36:02 286.692969 35.960564 BFGS: 127 10:36:02 280.879744 35.286501 BFGS: 128 10:36:02 274.130274 34.402339 BFGS: 129 10:36:02 266.334640 33.260727 BFGS: 130 10:36:03 257.464954 31.826524 BFGS: 131 10:36:03 247.623614 30.109284 BFGS: 132 10:36:03 237.120290 28.156718 BFGS: 133 10:36:03 226.332325 26.061152 BFGS: 134 10:36:03 215.635274 23.934692 BFGS: 135 10:36:03 205.959410 22.003964 BFGS: 136 10:36:03 197.234729 20.282133 BFGS: 137 10:36:03 189.301547 18.749378 BFGS: 138 10:36:04 182.034257 17.384102 BFGS: 139 10:36:04 175.333192 16.165239 BFGS: 140 10:36:04 169.117687 15.521062 BFGS: 141 10:36:04 163.333555 14.968591 BFGS: 142 10:36:04 157.947765 14.470882 BFGS: 143 10:36:04 152.909264 14.018268 BFGS: 144 10:36:04 148.176374 13.603171 BFGS: 145 10:36:04 143.714828 13.219606 BFGS: 146 10:36:05 139.496265 12.862803 BFGS: 147 10:36:05 135.497061 12.528940 BFGS: 148 10:36:05 131.697413 12.214925 BFGS: 149 10:36:05 128.080616 11.918239 BFGS: 150 10:36:05 124.632494 11.636819 BFGS: 151 10:36:05 121.340710 11.376473 BFGS: 152 10:36:05 118.190813 11.145721 BFGS: 153 10:36:05 115.171836 10.925503 BFGS: 154 10:36:05 112.275975 10.714821 BFGS: 155 10:36:06 109.496399 10.512823 BFGS: 156 10:36:06 106.827093 10.318779 BFGS: 157 10:36:06 104.262733 10.132060 BFGS: 158 10:36:06 101.799218 9.952608 BFGS: 159 10:36:06 99.440669 9.780544 BFGS: 160 10:36:06 97.182234 9.613852 BFGS: 161 10:36:06 95.021823 9.452171 BFGS: 162 10:36:06 92.957738 9.295174 BFGS: 163 10:36:07 90.988635 9.142565 BFGS: 164 10:36:07 89.115231 8.997349 BFGS: 165 10:36:07 87.342564 8.858900 BFGS: 166 10:36:07 85.669220 8.724128 BFGS: 167 10:36:07 84.095615 8.592827 BFGS: 168 10:36:07 82.622398 8.464787 BFGS: 169 10:36:07 81.250437 8.339789 BFGS: 170 10:36:07 79.980777 8.217591 BFGS: 171 10:36:07 78.818949 8.111007 BFGS: 172 10:36:07 77.770016 8.011440 BFGS: 173 10:36:07 76.831903 7.913431 BFGS: 174 10:36:07 76.003290 7.815887 BFGS: 175 10:36:08 75.280435 7.716976 BFGS: 176 10:36:08 74.654414 7.613282 BFGS: 177 10:36:08 74.161812 7.530988 BFGS: 178 10:36:08 73.736005 7.465673 BFGS: 179 10:36:08 73.334734 7.397624 BFGS: 180 10:36:08 72.931549 7.325675 BFGS: 181 10:36:08 72.561107 7.258647 BFGS: 182 10:36:08 72.212574 7.195694 BFGS: 183 10:36:08 71.890423 7.137196 BFGS: 184 10:36:09 71.608388 7.084774 BFGS: 185 10:36:09 71.420751 7.052686 BFGS: 186 10:36:09 71.326444 7.051285 BFGS: 187 10:36:09 71.262347 7.064346 BFGS: 188 10:36:09 71.207521 7.078747 BFGS: 189 10:36:09 71.110729 7.092381 BFGS: 190 10:36:09 70.872018 7.097640 BFGS: 191 10:36:09 70.375903 7.068473 BFGS: 192 10:36:09 69.586325 6.989807 BFGS: 193 10:36:09 68.685828 6.885114 BFGS: 194 10:36:09 67.892082 6.788237 BFGS: 195 10:36:10 67.140056 6.696058 BFGS: 196 10:36:10 66.410245 6.608632 BFGS: 197 10:36:10 65.695382 6.522600 BFGS: 198 10:36:10 64.991831 6.437759 BFGS: 199 10:36:10 64.297804 6.353993 BFGS: 200 10:36:10 63.612373 6.271235 BFGS: 201 10:36:10 62.935057 6.189438 BFGS: 202 10:36:10 62.265608 6.108569 BFGS: 203 10:36:10 61.603904 6.028602 BFGS: 204 10:36:10 60.949894 5.949515 BFGS: 205 10:36:11 60.303558 5.871292 BFGS: 206 10:36:11 59.664893 5.793916 BFGS: 207 10:36:11 59.033897 5.717372 BFGS: 208 10:36:11 58.410566 5.641646 BFGS: 209 10:36:11 57.794888 5.566725 BFGS: 210 10:36:11 57.186848 5.492595 BFGS: 211 10:36:11 56.586420 5.419245 BFGS: 212 10:36:11 55.993198 5.356537 BFGS: 213 10:36:11 55.406288 5.297618 BFGS: 214 10:36:12 54.825623 5.239318 BFGS: 215 10:36:12 54.251159 5.181627 BFGS: 216 10:36:12 53.682850 5.124536 BFGS: 217 10:36:12 53.120649 5.068034 BFGS: 218 10:36:12 52.564508 5.012113 BFGS: 219 10:36:12 52.014376 4.956763 BFGS: 220 10:36:12 51.470203 4.901975 BFGS: 221 10:36:12 50.931938 4.847740 BFGS: 222 10:36:12 50.399529 4.794051 BFGS: 223 10:36:13 49.872925 4.740898 BFGS: 224 10:36:13 49.352072 4.688273 BFGS: 225 10:36:13 48.836921 4.636169 BFGS: 226 10:36:13 48.327419 4.584577 BFGS: 227 10:36:13 47.823515 4.533490 BFGS: 228 10:36:13 47.325158 4.482900 BFGS: 229 10:36:13 46.832298 4.432799 BFGS: 230 10:36:13 46.344886 4.383181 BFGS: 231 10:36:13 45.862871 4.334039 BFGS: 232 10:36:13 45.386206 4.285365 BFGS: 233 10:36:14 44.914841 4.237152 BFGS: 234 10:36:14 44.448730 4.189395 BFGS: 235 10:36:14 43.987824 4.142086 BFGS: 236 10:36:14 43.532079 4.095220 BFGS: 237 10:36:14 43.081447 4.048789 BFGS: 238 10:36:14 42.635883 4.002788 BFGS: 239 10:36:14 42.195344 3.957210 BFGS: 240 10:36:14 41.759783 3.912051 BFGS: 241 10:36:14 41.329159 3.867303 BFGS: 242 10:36:15 40.903428 3.822962 BFGS: 243 10:36:15 40.482547 3.779022 BFGS: 244 10:36:15 40.066475 3.735477 BFGS: 245 10:36:15 39.655170 3.692322 BFGS: 246 10:36:15 39.248591 3.649552 BFGS: 247 10:36:15 38.846698 3.607162 BFGS: 248 10:36:15 38.449452 3.565146 BFGS: 249 10:36:16 38.056813 3.523500 BFGS: 250 10:36:16 37.668742 3.482218 BFGS: 251 10:36:16 37.285201 3.441297 BFGS: 252 10:36:16 36.906152 3.400731 BFGS: 253 10:36:16 36.531559 3.360516 BFGS: 254 10:36:16 36.161383 3.320647 BFGS: 255 10:36:16 35.795589 3.281120 BFGS: 256 10:36:16 35.434141 3.241931 BFGS: 257 10:36:16 35.077002 3.203074 BFGS: 258 10:36:17 34.724140 3.164547 BFGS: 259 10:36:17 34.375517 3.126345 BFGS: 260 10:36:17 34.031101 3.088464 BFGS: 261 10:36:17 33.690858 3.050899 BFGS: 262 10:36:17 33.354754 3.013648 BFGS: 263 10:36:17 33.022756 2.976706 BFGS: 264 10:36:18 32.694832 2.940069 BFGS: 265 10:36:18 32.370949 2.903734 BFGS: 266 10:36:18 32.051076 2.867697 BFGS: 267 10:36:18 31.735074 2.836510 BFGS: 268 10:36:18 31.422176 2.811171 BFGS: 269 10:36:18 31.112194 2.786417 BFGS: 270 10:36:18 30.805112 2.761919 BFGS: 271 10:36:19 30.500872 2.737657 BFGS: 272 10:36:19 30.199431 2.713616 BFGS: 273 10:36:19 29.900751 2.689784 BFGS: 274 10:36:19 29.604776 2.666891 BFGS: 275 10:36:19 29.311243 2.644913 BFGS: 276 10:36:19 29.020038 2.623117 BFGS: 277 10:36:19 28.731156 2.601503 BFGS: 278 10:36:19 28.444589 2.580068 BFGS: 279 10:36:19 28.160329 2.558812 BFGS: 280 10:36:19 27.878367 2.537731 BFGS: 281 10:36:20 27.598694 2.516824 BFGS: 282 10:36:20 27.321300 2.496087 BFGS: 283 10:36:20 27.046172 2.475520 BFGS: 284 10:36:20 26.773300 2.455118 BFGS: 285 10:36:20 26.502671 2.434881 BFGS: 286 10:36:20 26.234272 2.414805 BFGS: 287 10:36:20 25.968091 2.394888 BFGS: 288 10:36:20 25.704114 2.375128 BFGS: 289 10:36:20 25.442327 2.355524 BFGS: 290 10:36:20 25.182718 2.336072 BFGS: 291 10:36:21 24.925272 2.316771 BFGS: 292 10:36:21 24.669976 2.297620 BFGS: 293 10:36:21 24.416815 2.278615 BFGS: 294 10:36:21 24.165776 2.259756 BFGS: 295 10:36:21 23.916844 2.241040 BFGS: 296 10:36:21 23.670005 2.222466 BFGS: 297 10:36:21 23.425245 2.204031 BFGS: 298 10:36:21 23.182551 2.185736 BFGS: 299 10:36:21 22.941908 2.167577 BFGS: 300 10:36:22 22.703303 2.149553 BFGS: 301 10:36:22 22.466722 2.131663 BFGS: 302 10:36:22 22.232150 2.113904 BFGS: 303 10:36:22 21.999575 2.096277 BFGS: 304 10:36:22 21.768983 2.078778 BFGS: 305 10:36:22 21.540360 2.061407 BFGS: 306 10:36:22 21.313692 2.044163 BFGS: 307 10:36:22 21.088968 2.027043 BFGS: 308 10:36:23 20.866173 2.010047 BFGS: 309 10:36:23 20.645295 1.993173 BFGS: 310 10:36:23 20.426320 1.976419 BFGS: 311 10:36:23 20.209237 1.959785 BFGS: 312 10:36:23 19.994031 1.943270 BFGS: 313 10:36:23 19.780687 1.927083 BFGS: 314 10:36:23 19.569163 1.911497 BFGS: 315 10:36:23 19.359463 1.896051 BFGS: 316 10:36:24 19.151560 1.880739 BFGS: 317 10:36:24 18.945429 1.865558 BFGS: 318 10:36:24 18.741047 1.850504 BFGS: 319 10:36:24 18.538391 1.835575 BFGS: 320 10:36:24 18.337440 1.820767 BFGS: 321 10:36:24 18.138176 1.806079 BFGS: 322 10:36:25 17.940578 1.791507 BFGS: 323 10:36:25 17.744630 1.777051 BFGS: 324 10:36:25 17.550314 1.762707 BFGS: 325 10:36:25 17.357613 1.748475 BFGS: 326 10:36:25 17.166511 1.734351 BFGS: 327 10:36:26 16.976994 1.720335 BFGS: 328 10:36:26 16.789046 1.706425 BFGS: 329 10:36:26 16.602653 1.692620 BFGS: 330 10:36:26 16.417803 1.678917 BFGS: 331 10:36:26 16.234481 1.665316 BFGS: 332 10:36:26 16.052675 1.651815 BFGS: 333 10:36:27 15.872373 1.638413 BFGS: 334 10:36:27 15.693561 1.625109 BFGS: 335 10:36:27 15.516229 1.611901 BFGS: 336 10:36:27 15.340366 1.598788 BFGS: 337 10:36:27 15.165959 1.585768 BFGS: 338 10:36:28 14.992998 1.572842 BFGS: 339 10:36:28 14.821473 1.560008 BFGS: 340 10:36:28 14.651372 1.547264 BFGS: 341 10:36:28 14.482685 1.534610 BFGS: 342 10:36:28 14.315403 1.522044 BFGS: 343 10:36:29 14.149515 1.509566 BFGS: 344 10:36:29 13.985011 1.497175 BFGS: 345 10:36:29 13.821883 1.484869 BFGS: 346 10:36:29 13.660120 1.472649 BFGS: 347 10:36:30 13.499713 1.460512 BFGS: 348 10:36:30 13.340653 1.448458 BFGS: 349 10:36:30 13.182930 1.436486 BFGS: 350 10:36:30 13.026537 1.424596 BFGS: 351 10:36:30 12.871463 1.412786 BFGS: 352 10:36:31 12.717701 1.401056 BFGS: 353 10:36:31 12.565241 1.389404 BFGS: 354 10:36:31 12.414076 1.377831 BFGS: 355 10:36:31 12.264195 1.366335 BFGS: 356 10:36:32 12.115593 1.354915 BFGS: 357 10:36:32 11.968259 1.343571 BFGS: 358 10:36:32 11.822186 1.332303 BFGS: 359 10:36:32 11.677366 1.321108 BFGS: 360 10:36:32 11.533790 1.309988 BFGS: 361 10:36:33 11.391452 1.298940 BFGS: 362 10:36:33 11.250342 1.287964 BFGS: 363 10:36:33 11.110454 1.277060 BFGS: 364 10:36:33 10.971779 1.266227 BFGS: 365 10:36:34 10.834311 1.255464 BFGS: 366 10:36:34 10.698041 1.244771 BFGS: 367 10:36:34 10.562961 1.234146 BFGS: 368 10:36:34 10.429066 1.223590 BFGS: 369 10:36:35 10.296346 1.213102 BFGS: 370 10:36:35 10.164795 1.202680 BFGS: 371 10:36:35 10.034407 1.192325 BFGS: 372 10:36:35 9.905173 1.182037 BFGS: 373 10:36:36 9.777086 1.171813 BFGS: 374 10:36:36 9.650140 1.161654 BFGS: 375 10:36:36 9.524328 1.151559 BFGS: 376 10:36:36 9.399642 1.141528 BFGS: 377 10:36:36 9.276076 1.131560 BFGS: 378 10:36:37 9.153624 1.121655 BFGS: 379 10:36:37 9.032278 1.111811 BFGS: 380 10:36:37 8.912031 1.102029 BFGS: 381 10:36:37 8.792878 1.092307 BFGS: 382 10:36:37 8.674811 1.082646 BFGS: 383 10:36:38 8.557825 1.073045 BFGS: 384 10:36:38 8.441912 1.063504 BFGS: 385 10:36:38 8.327067 1.054021 BFGS: 386 10:36:38 8.213282 1.044596 BFGS: 387 10:36:38 8.100552 1.035229 BFGS: 388 10:36:39 7.988871 1.025920 BFGS: 389 10:36:39 7.878232 1.016668 BFGS: 390 10:36:39 7.768629 1.007472 BFGS: 391 10:36:39 7.660056 0.998332 BFGS: 392 10:36:40 7.552507 0.989247 BFGS: 393 10:36:40 7.445977 0.980218 BFGS: 394 10:36:40 7.340458 0.971243 BFGS: 395 10:36:40 7.235946 0.962322 BFGS: 396 10:36:40 7.132434 0.953455 BFGS: 397 10:36:41 7.029916 0.944641 BFGS: 398 10:36:41 6.928388 0.935881 BFGS: 399 10:36:41 6.827843 0.927172 BFGS: 400 10:36:41 6.728275 0.918515 BFGS: 401 10:36:41 6.629679 0.909911 BFGS: 402 10:36:42 6.532049 0.901357 BFGS: 403 10:36:42 6.435380 0.892854 BFGS: 404 10:36:42 6.339666 0.884401 BFGS: 405 10:36:42 6.244902 0.875998 BFGS: 406 10:36:43 6.151083 0.867645 BFGS: 407 10:36:43 6.058202 0.859341 BFGS: 408 10:36:43 5.966255 0.851086 BFGS: 409 10:36:43 5.875237 0.842879 BFGS: 410 10:36:43 5.785141 0.834720 BFGS: 411 10:36:43 5.695964 0.826609 BFGS: 412 10:36:44 5.607699 0.818545 BFGS: 413 10:36:44 5.520343 0.810528 BFGS: 414 10:36:44 5.433888 0.802558 BFGS: 415 10:36:44 5.348331 0.794633 BFGS: 416 10:36:45 5.263667 0.786755 BFGS: 417 10:36:45 5.179890 0.778922 BFGS: 418 10:36:45 5.096995 0.771134 BFGS: 419 10:36:45 5.014979 0.763391 BFGS: 420 10:36:45 4.933835 0.755692 BFGS: 421 10:36:45 4.853558 0.748038 BFGS: 422 10:36:46 4.774145 0.740427 BFGS: 423 10:36:46 4.695591 0.732860 BFGS: 424 10:36:46 4.617890 0.725335 BFGS: 425 10:36:46 4.541037 0.717854 BFGS: 426 10:36:46 4.465029 0.710415 BFGS: 427 10:36:47 4.389861 0.703018 BFGS: 428 10:36:47 4.315528 0.695663 BFGS: 429 10:36:47 4.242025 0.688350 BFGS: 430 10:36:47 4.169348 0.681078 BFGS: 431 10:36:47 4.097492 0.673847 BFGS: 432 10:36:48 4.026453 0.666656 BFGS: 433 10:36:48 3.956227 0.659505 BFGS: 434 10:36:48 3.886809 0.652395 BFGS: 435 10:36:48 3.818194 0.645324 BFGS: 436 10:36:48 3.750379 0.638293 BFGS: 437 10:36:48 3.683359 0.631301 BFGS: 438 10:36:49 3.617129 0.624348 BFGS: 439 10:36:49 3.551686 0.617433 BFGS: 440 10:36:49 3.487025 0.610557 BFGS: 441 10:36:49 3.423142 0.603719 BFGS: 442 10:36:49 3.360033 0.596918 BFGS: 443 10:36:50 3.297694 0.590155 BFGS: 444 10:36:50 3.236120 0.583429 BFGS: 445 10:36:50 3.175307 0.576740 BFGS: 446 10:36:50 3.115252 0.570088 BFGS: 447 10:36:50 3.055951 0.563472 BFGS: 448 10:36:51 2.997399 0.556892 BFGS: 449 10:36:51 2.939592 0.550348 BFGS: 450 10:36:51 2.882527 0.543840 BFGS: 451 10:36:51 2.826199 0.537368 BFGS: 452 10:36:51 2.770605 0.530930 BFGS: 453 10:36:52 2.715740 0.524527 BFGS: 454 10:36:52 2.661602 0.518159 BFGS: 455 10:36:52 2.608185 0.511825 BFGS: 456 10:36:52 2.555487 0.505526 BFGS: 457 10:36:52 2.503504 0.499260 BFGS: 458 10:36:53 2.452231 0.493028 BFGS: 459 10:36:53 2.401665 0.486830 BFGS: 460 10:36:53 2.351802 0.480664 BFGS: 461 10:36:53 2.302639 0.474532 BFGS: 462 10:36:53 2.254172 0.468433 BFGS: 463 10:36:54 2.206397 0.462366 BFGS: 464 10:36:54 2.159312 0.456331 BFGS: 465 10:36:54 2.112911 0.450328 BFGS: 466 10:36:54 2.067192 0.444358 BFGS: 467 10:36:55 2.022151 0.438419 BFGS: 468 10:36:55 1.977784 0.432511 BFGS: 469 10:36:55 1.934089 0.426635 BFGS: 470 10:36:55 1.891061 0.420789 BFGS: 471 10:36:55 1.848697 0.414975 BFGS: 472 10:36:56 1.806994 0.409191 BFGS: 473 10:36:56 1.765949 0.403437 BFGS: 474 10:36:56 1.725557 0.397714 BFGS: 475 10:36:56 1.685815 0.392059 BFGS: 476 10:36:56 1.646705 0.386524 BFGS: 477 10:36:57 1.608217 0.381029 BFGS: 478 10:36:57 1.570340 0.375573 BFGS: 479 10:36:57 1.533046 0.370298 BFGS: 480 10:36:57 1.496275 0.365137 BFGS: 481 10:36:57 1.460018 0.360004 BFGS: 482 10:36:57 1.424273 0.354899 BFGS: 483 10:36:58 1.389037 0.349821 BFGS: 484 10:36:58 1.354308 0.344771 BFGS: 485 10:36:58 1.320082 0.339748 BFGS: 486 10:36:58 1.286357 0.334752 BFGS: 487 10:36:58 1.253131 0.329782 BFGS: 488 10:36:59 1.220400 0.324840 BFGS: 489 10:36:59 1.188162 0.319924 BFGS: 490 10:36:59 1.156414 0.315034 BFGS: 491 10:36:59 1.125154 0.310170 BFGS: 492 10:36:59 1.094380 0.305332 BFGS: 493 10:37:00 1.064087 0.300520 BFGS: 494 10:37:00 1.034275 0.295734 BFGS: 495 10:37:00 1.004939 0.290973 BFGS: 496 10:37:00 0.976079 0.286237 BFGS: 497 10:37:00 0.947691 0.281526 BFGS: 498 10:37:01 0.919773 0.276841 BFGS: 499 10:37:01 0.892322 0.272180 BFGS: 500 10:37:01 0.865336 0.267543 BFGS: 501 10:37:01 0.838813 0.262931 BFGS: 502 10:37:01 0.812749 0.258344 BFGS: 503 10:37:02 0.787143 0.253780 BFGS: 504 10:37:02 0.761992 0.249240 BFGS: 505 10:37:02 0.737294 0.244724 BFGS: 506 10:37:02 0.713047 0.240232 BFGS: 507 10:37:02 0.689247 0.235764 BFGS: 508 10:37:03 0.665893 0.231318 BFGS: 509 10:37:03 0.642983 0.226896 BFGS: 510 10:37:03 0.620513 0.222497 BFGS: 511 10:37:03 0.598483 0.218120 BFGS: 512 10:37:03 0.576889 0.213767 BFGS: 513 10:37:04 0.555729 0.209436 BFGS: 514 10:37:04 0.535001 0.205127 BFGS: 515 10:37:04 0.514702 0.200841 BFGS: 516 10:37:04 0.494832 0.196577 BFGS: 517 10:37:04 0.475386 0.192335 BFGS: 518 10:37:04 0.456364 0.188115 BFGS: 519 10:37:05 0.437763 0.183916 BFGS: 520 10:37:05 0.419580 0.179739 BFGS: 521 10:37:05 0.401814 0.175584 BFGS: 522 10:37:05 0.384463 0.171449 BFGS: 523 10:37:05 0.367524 0.167336 BFGS: 524 10:37:06 0.350995 0.163244 BFGS: 525 10:37:06 0.334874 0.159173 BFGS: 526 10:37:06 0.319159 0.155123 BFGS: 527 10:37:06 0.303849 0.151093 BFGS: 528 10:37:06 0.288940 0.147084 BFGS: 529 10:37:07 0.274431 0.143095 BFGS: 530 10:37:07 0.260320 0.139127 BFGS: 531 10:37:07 0.246605 0.135179 BFGS: 532 10:37:07 0.233284 0.131250 BFGS: 533 10:37:07 0.220354 0.127342 BFGS: 534 10:37:08 0.207815 0.123453 BFGS: 535 10:37:08 0.195663 0.119584 BFGS: 536 10:37:08 0.183897 0.115734 BFGS: 537 10:37:08 0.172516 0.111904 BFGS: 538 10:37:08 0.161516 0.108093 BFGS: 539 10:37:08 0.150896 0.104301 BFGS: 540 10:37:09 0.140655 0.100528 BFGS: 541 10:37:09 0.130790 0.096774 BFGS: 542 10:37:09 0.121300 0.093039 BFGS: 543 10:37:09 0.112182 0.089323 BFGS: 544 10:37:09 0.103434 0.085625 BFGS: 545 10:37:10 0.095056 0.081945 BFGS: 546 10:37:10 0.087045 0.078284 BFGS: 547 10:37:10 0.079399 0.074641 BFGS: 548 10:37:10 0.072116 0.071017 BFGS: 549 10:37:10 0.065195 0.067410 BFGS: 550 10:37:11 0.058633 0.063821 BFGS: 551 10:37:11 0.052430 0.060250 BFGS: 552 10:37:11 0.046583 0.056696 BFGS: 553 10:37:11 0.041090 0.053160 BFGS: 554 10:37:11 0.035950 0.049642 BFGS: 555 10:37:12 0.031161 0.046141 BFGS: 556 10:37:12 0.026721 0.042657 BFGS: 557 10:37:12 0.022629 0.039190 BFGS: 558 10:37:12 0.018883 0.035740 BFGS: 559 10:37:12 0.015481 0.032307 BFGS: 560 10:37:13 0.012421 0.028891 BFGS: 561 10:37:13 0.009702 0.025492 BFGS: 562 10:37:13 0.007322 0.022109 BFGS: 563 10:37:13 0.005279 0.018743 BFGS: 564 10:37:13 0.003573 0.015394 BFGS: 565 10:37:14 0.002200 0.012060 BFGS: 566 10:37:14 0.001160 0.008743 BFGS: 567 10:37:14 0.000451 0.005442 BFGS: 568 10:37:14 0.000071 0.002157 BFGS: 569 10:37:14 0.000000 0.000009 BFGS: 570 10:37:15 0.000000 0.000000 BFGS: 571 10:37:15 0.000000 0.000000 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