element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 14:14:31 -5.428297 12.4247 BFGS: 1 14:14:31 -3.923352 13.0584 BFGS: 2 14:14:31 -4.928927 15.6840 BFGS: 3 14:14:31 -4.282575 17.4151 BFGS: 4 14:14:31 -5.453809 12.3785 BFGS: 5 14:14:31 -3.896682 12.8646 BFGS: 6 14:14:31 -4.890146 15.6074 BFGS: 7 14:14:31 -4.325559 17.2710 BFGS: 8 14:14:31 -5.482893 12.3767 BFGS: 9 14:14:31 -3.866702 12.6427 BFGS: 10 14:14:31 -4.843532 15.4885 BFGS: 11 14:14:32 -4.377064 17.0932 BFGS: 12 14:14:32 -5.518852 12.4719 BFGS: 13 14:14:32 -3.830478 12.3686 BFGS: 14 14:14:32 -4.781930 15.2464 BFGS: 15 14:14:32 -4.445049 16.8498 BFGS: 16 14:14:32 -5.570034 12.7674 BFGS: 17 14:14:32 -3.781061 11.9839 BFGS: 18 14:14:32 -4.690822 14.3609 BFGS: 19 14:14:32 -4.547016 16.4659 BFGS: 20 14:14:32 -5.662964 10.5544 BFGS: 21 14:14:32 -3.774563 11.9325 BFGS: 22 14:14:32 -4.730915 14.8799 BFGS: 23 14:14:32 -4.501691 16.6394 BFGS: 24 14:14:33 -5.619068 12.7347 BFGS: 25 14:14:33 -3.735941 11.6236 BFGS: 26 14:14:33 -4.624748 12.5543 BFGS: 27 14:14:33 -4.626431 16.1509 BFGS: 28 14:14:33 -5.661387 12.8946 BFGS: 29 14:14:33 -5.308640 12.9132 BFGS: 30 14:14:33 -5.543653 12.6022 BFGS: 31 14:14:33 -3.806188 12.1808 BFGS: 32 14:14:33 -4.737481 14.9412 BFGS: 33 14:14:33 -4.494359 16.6670 BFGS: 34 14:14:33 -5.612273 12.8086 BFGS: 35 14:14:33 -3.742136 11.6736 BFGS: 36 14:14:33 -4.630779 12.7913 BFGS: 37 14:14:34 -4.618739 16.1820 BFGS: 38 14:14:34 -5.674118 10.2497 BFGS: 39 14:14:34 -5.358340 12.6784 BFGS: 40 14:14:34 -5.583119 12.8342 BFGS: 41 14:14:34 -3.768862 11.8873 BFGS: 42 14:14:34 -4.669293 13.9380 BFGS: 43 14:14:34 -4.571977 16.3684 BFGS: 44 14:14:34 -5.683948 6.3780 BFGS: 45 14:14:34 -4.931162 15.6879 BFGS: 46 14:14:34 -5.522438 17.6540 BFGS: 47 14:14:34 -3.604470 19.2087 BFGS: 48 14:14:34 -4.947451 14.7320 BFGS: 49 14:14:34 -4.422967 12.3280 BFGS: 50 14:14:34 -5.358567 16.0429 BFGS: 51 14:14:35 -3.791260 18.8011 BFGS: 52 14:14:35 -5.127458 13.8406 BFGS: 53 14:14:35 -4.246409 14.7167 BFGS: 54 14:14:35 -5.300513 15.9168 BFGS: 55 14:14:35 -3.859318 18.6367 BFGS: 56 14:14:35 -5.176861 13.5871 BFGS: 57 14:14:35 -4.193494 14.6332 BFGS: 58 14:14:35 -5.250855 15.8891 BFGS: 59 14:14:35 -3.917297 18.4898 BFGS: 60 14:14:35 -5.215883 13.3856 BFGS: 61 14:14:35 -4.151368 14.4751 BFGS: 62 14:14:35 -5.207309 15.8864 BFGS: 63 14:14:35 -3.967796 18.3567 BFGS: 64 14:14:36 -5.248839 13.2158 BFGS: 65 14:14:36 -4.115711 14.3009 BFGS: 66 14:14:36 -5.168341 15.8859 BFGS: 67 14:14:36 -4.012675 18.2344 BFGS: 68 14:14:36 -5.277812 13.0677 BFGS: 69 14:14:36 -4.084372 14.1265 BFGS: 70 14:14:36 -5.132725 15.8807 BFGS: 71 14:14:36 -4.053433 18.1199 BFGS: 72 14:14:36 -5.304065 12.9358 BFGS: 73 14:14:36 -4.056017 13.9559 BFGS: 74 14:14:36 -5.099477 15.8693 BFGS: 75 14:14:36 -4.091268 18.0108 BFGS: 76 14:14:36 -5.328471 12.8167 BFGS: 77 14:14:36 -4.029722 13.7893 BFGS: 78 14:14:37 -5.067776 15.8514 BFGS: 79 14:14:37 -4.127159 17.9046 BFGS: 80 14:14:37 -5.351696 12.7082 BFGS: 81 14:14:37 -4.004775 13.6252 BFGS: 82 14:14:37 -5.036885 15.8270 BFGS: 83 14:14:37 -4.161975 17.7992 BFGS: 84 14:14:37 -5.374320 12.6097 BFGS: 85 14:14:37 -3.980570 13.4612 BFGS: 86 14:14:37 -5.006064 15.7955 BFGS: 87 14:14:37 -4.196566 17.6921 BFGS: 88 14:14:37 -5.396911 12.5215 BFGS: 89 14:14:37 -3.956516 13.2942 BFGS: 90 14:14:37 -4.974468 15.7557 BFGS: 91 14:14:37 -4.231887 17.5802 BFGS: 92 14:14:38 -5.420128 12.4464 BFGS: 93 14:14:38 -3.931951 13.1201 BFGS: 94 14:14:38 -4.940989 15.7047 BFGS: 95 14:14:38 -4.269173 17.4593 BFGS: 96 14:14:38 -5.444851 12.3907 BFGS: 97 14:14:38 -3.906012 12.9328 BFGS: 98 14:14:38 -4.903968 15.6366 BFGS: 99 14:14:38 -4.310256 17.3227 BFGS: 100 14:14:38 -5.472467 12.3701 BFGS: 101 14:14:38 -3.877389 12.7222 BFGS: 102 14:14:38 -4.860564 15.5362 BFGS: 103 14:14:38 -4.358261 17.1587 BFGS: 104 14:14:38 -5.505536 12.4230 BFGS: 105 14:14:38 -3.843765 12.4703 BFGS: 106 14:14:38 -4.805254 15.3547 BFGS: 107 14:14:39 -4.419296 16.9432 BFGS: 108 14:14:39 -5.549932 12.6412 BFGS: 109 14:14:39 -3.800141 12.1336 BFGS: 110 14:14:39 -4.726188 14.8324 BFGS: 111 14:14:39 -4.506983 16.6194 BFGS: 112 14:14:39 -5.624056 12.6543 BFGS: 113 14:14:39 -3.731382 11.5868 BFGS: 114 14:14:39 -4.621319 12.4116 BFGS: 115 14:14:39 -4.630865 16.1329 BFGS: 116 14:14:39 -5.652501 14.1945 BFGS: 117 14:14:39 -5.288461 13.0138 BFGS: 118 14:14:39 -5.527017 12.5097 BFGS: 119 14:14:39 -3.822413 12.3065 BFGS: 120 14:14:39 -4.767397 15.1638 BFGS: 121 14:14:40 -4.461125 16.7908 BFGS: 122 14:14:40 -5.583191 12.8345 BFGS: 123 14:14:40 -3.768795 11.8868 BFGS: 124 14:14:40 -4.669180 13.9355 BFGS: 125 14:14:40 -4.572110 16.3679 BFGS: 126 14:14:40 -5.684036 6.3461 BFGS: 127 14:14:40 -4.937474 15.6988 BFGS: 128 14:14:40 -5.525380 17.6903 BFGS: 129 14:14:40 -3.601271 19.2151 BFGS: 130 14:14:40 -4.944048 14.7482 BFGS: 131 14:14:40 -4.425801 12.2210 BFGS: 132 14:14:40 -5.356415 16.0353 BFGS: 133 14:14:40 -3.793782 18.7951 BFGS: 134 14:14:41 -5.129396 13.8307 BFGS: 135 14:14:41 -4.244348 14.7167 BFGS: 136 14:14:41 -5.298711 15.9149 BFGS: 137 14:14:41 -3.861428 18.6314 BFGS: 138 14:14:41 -5.178318 13.5796 BFGS: 139 14:14:41 -4.191926 14.6285 BFGS: 140 14:14:41 -5.249290 15.8888 BFGS: 141 14:14:41 -3.919119 18.4851 BFGS: 142 14:14:41 -5.217083 13.3794 BFGS: 143 14:14:41 -4.150070 14.4693 BFGS: 144 14:14:41 -5.205922 15.8864 BFGS: 145 14:14:41 -3.969399 18.3524 BFGS: 146 14:14:41 -5.249877 13.2104 BFGS: 147 14:14:41 -4.114588 14.2949 BFGS: 148 14:14:42 -5.167086 15.8858 BFGS: 149 14:14:42 -4.014116 18.2304 BFGS: 150 14:14:42 -5.278740 13.0630 BFGS: 151 14:14:42 -4.083368 14.1206 BFGS: 152 14:14:42 -5.131565 15.8804 BFGS: 153 14:14:42 -4.054757 18.1162 BFGS: 154 14:14:42 -5.304918 12.9316 BFGS: 155 14:14:42 -4.055097 13.9502 BFGS: 156 14:14:42 -5.098382 15.8688 BFGS: 157 14:14:42 -4.092510 18.0071 BFGS: 158 14:14:42 -5.329273 12.8128 BFGS: 159 14:14:42 -4.028858 13.7837 BFGS: 160 14:14:42 -5.066721 15.8507 BFGS: 161 14:14:42 -4.128352 17.9010 BFGS: 162 14:14:43 -5.352470 12.7047 BFGS: 163 14:14:43 -4.003946 13.6196 BFGS: 164 14:14:43 -5.035844 15.8261 BFGS: 165 14:14:43 -4.163146 17.7956 BFGS: 166 14:14:43 -5.375082 12.6065 BFGS: 167 14:14:43 -3.979756 13.4556 BFGS: 168 14:14:43 -5.005011 15.7943 BFGS: 169 14:14:43 -4.197745 17.6884 BFGS: 170 14:14:43 -5.397683 12.5188 BFGS: 171 14:14:43 -3.955696 13.2885 BFGS: 172 14:14:43 -4.973372 15.7542 BFGS: 173 14:14:43 -4.233110 17.5762 BFGS: 174 14:14:43 -5.420935 12.4441 BFGS: 175 14:14:43 -3.931101 13.1141 BFGS: 176 14:14:44 -4.939805 15.7028 BFGS: 177 14:14:44 -4.270490 17.4549 BFGS: 178 14:14:44 -5.445730 12.3893 BFGS: 179 14:14:44 -3.905095 12.9261 BFGS: 180 14:14:44 -4.902623 15.6338 BFGS: 181 14:14:44 -4.311746 17.3177 BFGS: 182 14:14:44 -5.473478 12.3703 BFGS: 183 14:14:44 -3.876349 12.7145 BFGS: 184 14:14:44 -4.858929 15.5319 BFGS: 185 14:14:44 -4.360067 17.1525 BFGS: 186 14:14:44 -5.506805 12.4270 BFGS: 187 14:14:44 -3.842493 12.4606 BFGS: 188 14:14:44 -4.803055 15.3455 BFGS: 189 14:14:44 -4.421722 16.9344 BFGS: 190 14:14:45 -5.551782 12.6529 BFGS: 191 14:14:45 -3.798367 12.1198 BFGS: 192 14:14:45 -4.722872 14.7972 BFGS: 193 14:14:45 -4.510701 16.6053 BFGS: 194 14:14:45 -5.627599 12.5811 BFGS: 195 14:14:45 -3.728132 11.5604 BFGS: 196 14:14:45 -4.619477 12.3325 BFGS: 197 14:14:45 -4.633267 16.1231 BFGS: 198 14:14:45 -5.647246 14.8193 BFGS: 199 14:14:45 -5.279815 13.0575 BFGS: 200 14:14:45 -5.519823 12.4761 BFGS: 201 14:14:45 -3.829516 12.3612 BFGS: 202 14:14:45 -4.780210 15.2373 BFGS: 203 14:14:46 -4.446950 16.8428 BFGS: 204 14:14:46 -5.571563 12.7763 BFGS: 205 14:14:46 -3.779627 11.9726 BFGS: 206 14:14:46 -4.688224 14.3163 BFGS: 207 14:14:46 -4.549998 16.4543 BFGS: 208 14:14:46 -5.665779 10.2187 BFGS: 209 14:14:46 -3.915828 13.0041 BFGS: 210 14:14:46 -4.868997 15.5579 BFGS: 211 14:14:46 -4.348945 17.1909 BFGS: 212 14:14:46 -5.499027 12.4050 BFGS: 213 14:14:46 -3.850317 12.5198 BFGS: 214 14:14:46 -4.816441 15.3985 BFGS: 215 14:14:46 -4.406954 16.9874 BFGS: 216 14:14:47 -5.540644 12.5842 BFGS: 217 14:14:47 -3.809102 12.2035 BFGS: 218 14:14:47 -4.742904 14.9880 BFGS: 219 14:14:47 -4.488315 16.6897 BFGS: 220 14:14:47 -5.606777 12.8439 BFGS: 221 14:14:47 -3.747147 11.7139 BFGS: 222 14:14:47 -4.636641 13.0052 BFGS: 223 14:14:47 -4.611379 16.2117 BFGS: 224 14:14:47 -5.682976 7.3947 BFGS: 225 14:14:47 -5.426255 12.4299 BFGS: 226 14:14:47 -5.631647 12.4787 BFGS: 227 14:14:47 -3.724402 11.5301 BFGS: 228 14:14:47 -4.618061 12.2706 BFGS: 229 14:14:48 -4.635123 16.1156 BFGS: 230 14:14:48 -5.642985 15.2620 BFGS: 231 14:14:48 -5.274154 13.0863 BFGS: 232 14:14:48 -5.515108 12.4566 BFGS: 233 14:14:48 -3.834197 12.3972 BFGS: 234 14:14:48 -4.788539 15.2798 BFGS: 235 14:14:48 -4.437747 16.8764 BFGS: 236 14:14:48 -5.564223 12.7321 BFGS: 237 14:14:48 -3.786533 12.0270 BFGS: 238 14:14:48 -4.700845 14.5186 BFGS: 239 14:14:48 -4.535571 16.5101 BFGS: 240 14:14:48 -5.651866 11.5427 BFGS: 241 14:14:48 -3.705226 11.3736 BFGS: 242 14:14:48 -4.627219 12.6535 BFGS: 243 14:14:49 -4.623265 16.1637 BFGS: 244 14:14:49 -5.667050 11.8597 BFGS: 245 14:14:49 -5.326702 12.8251 BFGS: 246 14:14:49 -5.558273 12.6944 BFGS: 247 14:14:49 -3.792172 12.0713 BFGS: 248 14:14:49 -4.711305 14.6614 BFGS: 249 14:14:49 -4.523720 16.5556 BFGS: 250 14:14:49 -5.640222 12.1814 BFGS: 251 14:14:49 -3.716412 11.4651 BFGS: 252 14:14:49 -4.618015 12.2686 BFGS: 253 14:14:49 -4.635182 16.1153 BFGS: 254 14:14:49 -5.642845 15.2756 BFGS: 255 14:14:49 -5.273986 13.0871 BFGS: 256 14:14:50 -5.514969 12.4560 BFGS: 257 14:14:50 -3.834336 12.3982 BFGS: 258 14:14:50 -4.788785 15.2810 BFGS: 259 14:14:50 -4.437476 16.8774 BFGS: 260 14:14:50 -5.564009 12.7307 BFGS: 261 14:14:50 -3.786735 12.0286 BFGS: 262 14:14:50 -4.701219 14.5241 BFGS: 263 14:14:50 -4.535146 16.5118 BFGS: 264 14:14:50 -5.651449 11.5716 BFGS: 265 14:14:50 -3.705636 11.3769 BFGS: 266 14:14:50 -4.626633 12.6303 BFGS: 267 14:14:50 -4.624013 16.1607 BFGS: 268 14:14:50 -5.665765 12.1116 BFGS: 269 14:14:51 -5.322144 12.8471 BFGS: 270 14:14:51 -5.554612 12.6709 BFGS: 271 14:14:51 -3.795661 12.0986 BFGS: 272 14:14:51 -4.717814 14.7404 BFGS: 273 14:14:51 -4.516384 16.5836 BFGS: 274 14:14:51 -5.633072 12.4373 BFGS: 275 14:14:51 -3.723084 11.5194 BFGS: 276 14:14:51 -4.617756 12.2571 BFGS: 277 14:14:51 -4.635524 16.1139 BFGS: 278 14:14:51 -5.642042 15.3529 BFGS: 279 14:14:51 -5.273043 13.0919 BFGS: 280 14:14:51 -5.514185 12.4530 BFGS: 281 14:14:51 -3.835117 12.4042 BFGS: 282 14:14:51 -4.790164 15.2877 BFGS: 283 14:14:52 -4.435953 16.8829 BFGS: 284 14:14:52 -5.562809 12.7232 BFGS: 285 14:14:52 -3.787869 12.0375 BFGS: 286 14:14:52 -4.703315 14.5542 BFGS: 287 14:14:52 -4.532765 16.5209 BFGS: 288 14:14:52 -5.649109 11.7241 BFGS: 289 14:14:52 -3.707924 11.3957 BFGS: 290 14:14:52 -4.623763 12.5139 BFGS: 291 14:14:52 -4.627701 16.1458 BFGS: 292 14:14:52 -5.658953 13.2855 BFGS: 293 14:14:52 -5.302274 12.9447 BFGS: 294 14:14:52 -5.538436 12.5713 BFGS: 295 14:14:52 -3.811246 12.2201 BFGS: 296 14:14:53 -4.746883 15.0203 BFGS: 297 14:14:53 -4.483886 16.7063 BFGS: 298 14:14:53 -5.602810 12.8583 BFGS: 299 14:14:53 -3.750767 11.7429 BFGS: 300 14:14:53 -4.641346 13.1658 BFGS: 301 14:14:53 -4.605545 16.2351 BFGS: 302 14:14:53 -5.687710 5.0302 BFGS: 303 14:14:53 -5.497082 12.4004 BFGS: 304 14:14:53 -5.669397 9.7196 BFGS: 305 14:14:53 -4.977756 15.7602 BFGS: 306 14:14:53 -5.478203 17.0539 BFGS: 307 14:14:53 -3.653302 19.1082 BFGS: 308 14:14:53 -5.000700 14.4746 BFGS: 309 14:14:54 -4.375361 13.6746 BFGS: 310 14:14:54 -5.372789 16.1006 BFGS: 311 14:14:54 -3.774604 18.8400 BFGS: 312 14:14:54 -5.114393 13.9071 BFGS: 313 14:14:54 -4.260265 14.7080 BFGS: 314 14:14:54 -5.312292 15.9315 BFGS: 315 14:14:54 -3.845520 18.6707 BFGS: 316 14:14:54 -5.167250 13.6366 BFGS: 317 14:14:54 -4.203837 14.6615 BFGS: 318 14:14:54 -5.261059 15.8916 BFGS: 319 14:14:54 -3.905414 18.5204 BFGS: 320 14:14:54 -5.208022 13.4262 BFGS: 321 14:14:54 -4.159867 14.5118 BFGS: 322 14:14:55 -5.216329 15.8864 BFGS: 323 14:14:55 -3.957366 18.3846 BFGS: 324 14:14:55 -5.242076 13.2505 BFGS: 325 14:14:55 -4.123030 14.3390 BFGS: 326 14:14:55 -5.176480 15.8863 BFGS: 327 14:14:55 -4.003326 18.2602 BFGS: 328 14:14:55 -5.271787 13.0983 BFGS: 329 14:14:55 -4.090886 14.1641 BFGS: 330 14:14:55 -5.140227 15.8823 BFGS: 331 14:14:55 -4.044868 18.1443 BFGS: 332 14:14:55 -5.298547 12.9633 BFGS: 333 14:14:55 -4.061972 13.9926 BFGS: 334 14:14:55 -5.106539 15.8723 BFGS: 335 14:14:56 -4.083248 18.0341 BFGS: 336 14:14:56 -5.323292 12.8416 BFGS: 337 14:14:56 -4.035295 13.8252 BFGS: 338 14:14:56 -5.074567 15.8559 BFGS: 339 14:14:56 -4.119486 17.9275 BFGS: 340 14:14:56 -5.346723 12.7309 BFGS: 341 14:14:56 -4.010109 13.6607 BFGS: 342 14:14:56 -5.043561 15.8329 BFGS: 343 14:14:56 -4.154464 17.8221 BFGS: 344 14:14:56 -5.369430 12.6303 BFGS: 345 14:14:56 -3.985792 13.4969 BFGS: 346 14:14:56 -5.012791 15.8030 BFGS: 347 14:14:56 -4.189028 17.7156 BFGS: 348 14:14:56 -5.391977 12.5397 BFGS: 349 14:14:57 -3.961758 13.3309 BFGS: 350 14:14:57 -4.981445 15.7652 BFGS: 351 14:14:57 -4.224099 17.6050 BFGS: 352 14:14:57 -5.414993 12.4613 BFGS: 353 14:14:57 -3.937368 13.1588 BFGS: 354 14:14:57 -4.948491 15.7170 BFGS: 355 14:14:57 -4.260830 17.4866 BFGS: 356 14:14:57 -5.439296 12.4005 BFGS: 357 14:14:57 -3.911817 12.9750 BFGS: 358 14:14:57 -4.912425 15.6534 BFGS: 359 14:14:57 -4.300884 17.3542 BFGS: 360 14:14:57 -5.466123 12.3702 BFGS: 361 14:14:57 -3.883926 12.7706 BFGS: 362 14:14:58 -4.870748 15.5622 BFGS: 363 14:14:58 -4.347010 17.1976 BFGS: 364 14:14:58 -5.497682 12.4018 BFGS: 365 14:14:58 -3.851676 12.5301 BFGS: 366 14:14:58 -4.818734 15.4069 BFGS: 367 14:14:58 -4.404424 16.9964 BFGS: 368 14:14:58 -5.538763 12.5732 BFGS: 369 14:14:58 -3.810927 12.2176 BFGS: 370 14:14:58 -4.746292 15.0156 BFGS: 371 14:14:58 -4.484543 16.7038 BFGS: 372 14:14:58 -5.603395 12.8567 BFGS: 373 14:14:58 -3.750232 11.7387 BFGS: 374 14:14:58 -4.640628 13.1419 BFGS: 375 14:14:58 -4.606431 16.2316 BFGS: 376 14:14:59 -5.687117 5.3907 BFGS: 377 14:14:59 -5.485207 12.3794 BFGS: 378 14:14:59 -5.664354 10.3939 BFGS: 379 14:14:59 -4.615518 12.1568 BFGS: 380 14:14:59 -5.236239 15.8871 BFGS: 381 14:14:59 -3.934287 18.4456 BFGS: 382 14:14:59 -5.227039 13.3281 BFGS: 383 14:14:59 -4.139301 14.4196 BFGS: 384 14:14:59 -5.194319 15.8865 BFGS: 385 14:14:59 -3.982790 18.3163 BFGS: 386 14:14:59 -5.258537 13.1660 BFGS: 387 14:14:59 -4.105218 14.2444 BFGS: 388 14:14:59 -5.156551 15.8848 BFGS: 389 14:15:00 -4.026194 18.1968 BFGS: 390 14:15:00 -5.286520 13.0236 BFGS: 391 14:15:00 -4.074961 14.0711 BFGS: 392 14:15:00 -5.121796 15.8777 BFGS: 393 14:15:00 -4.065892 18.0843 BFGS: 394 14:15:00 -5.312095 12.8961 BFGS: 395 14:15:00 -4.047358 13.9019 BFGS: 396 14:15:00 -5.089131 15.8643 BFGS: 397 14:15:00 -4.103001 17.9763 BFGS: 398 14:15:00 -5.336054 12.7806 BFGS: 399 14:15:00 -4.021567 13.7363 BFGS: 400 14:15:00 -5.057770 15.8443 BFGS: 401 14:15:00 -4.138454 17.8707 BFGS: 402 14:15:00 -5.359024 12.6754 BFGS: 403 14:15:01 -3.996923 13.5725 BFGS: 404 14:15:01 -5.026984 15.8177 BFGS: 405 14:15:01 -4.173102 17.7650 BFGS: 406 14:15:01 -5.381573 12.5801 BFGS: 407 14:15:01 -3.972833 13.4079 BFGS: 408 14:15:01 -4.996014 15.7837 BFGS: 409 14:15:01 -4.207815 17.6567 BFGS: 410 14:15:01 -5.404287 12.4957 BFGS: 411 14:15:01 -3.948693 13.2392 BFGS: 412 14:15:01 -4.963952 15.7407 BFGS: 413 14:15:01 -4.243614 17.5424 BFGS: 414 14:15:01 -5.427876 12.4258 BFGS: 415 14:15:01 -3.923795 13.0616 BFGS: 416 14:15:01 -4.929552 15.6851 BFGS: 417 14:15:02 -4.281880 17.4174 BFGS: 418 14:15:02 -5.453344 12.3790 BFGS: 419 14:15:02 -3.897166 12.8681 BFGS: 420 14:15:02 -4.890870 15.6090 BFGS: 421 14:15:02 -4.324758 17.2737 BFGS: 422 14:15:02 -5.482345 12.3761 BFGS: 423 14:15:02 -3.867261 12.6469 BFGS: 424 14:15:02 -4.844437 15.4912 BFGS: 425 14:15:02 -4.376066 17.0967 BFGS: 426 14:15:02 -5.518138 12.4689 BFGS: 427 14:15:02 -3.831186 12.3741 BFGS: 428 14:15:02 -4.783193 15.2530 BFGS: 429 14:15:02 -4.443654 16.8549 BFGS: 430 14:15:03 -5.568916 12.7608 BFGS: 431 14:15:03 -3.782111 11.9922 BFGS: 432 14:15:03 -4.692732 14.3927 BFGS: 433 14:15:03 -4.544827 16.4744 BFGS: 434 14:15:03 -5.660871 10.7783 BFGS: 435 14:15:03 -3.696095 11.2984 BFGS: 436 14:15:03 -4.646932 13.3441 BFGS: 437 14:15:03 -4.598698 16.2625 BFGS: 438 14:15:03 -5.690847 2.2764 BFGS: 439 14:15:03 -5.606086 12.8470 BFGS: 440 14:15:03 -5.690657 2.4506 BFGS: 441 14:15:03 -5.689295 3.8951 BFGS: 442 14:15:03 -5.691656 0.0788 BFGS: 443 14:15:03 -5.691657 0.0017 BFGS: 444 14:15:04 -5.691657 0.0000 BFGS: 445 14:15:04 -5.691657 0.0000 BFGS: 446 14:15:04 -5.691657 0.0000 BFGS: 447 14:15:04 -5.691657 0.0000 BFGS: 448 14:15:04 -5.691657 0.0000 BFGS: 449 14:15:04 -5.691657 0.0000 Minimization converged after 449 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.151957135407622e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.7879398261768584, -2.3831024520379712e-32, 4.6319209470645626e-32], [-1.2257371431756406e-31, 1.787939826176856, -5.570311311100048e-16], [1.1733391872676071e-31, -5.57031131110005e-16, 1.7879398261768569]]) forces = [[0. 0. 0.]] stress = [-2.15195714e-10 -2.15195714e-10 -2.15195714e-10 -1.48751149e-25 -6.42633576e-33 -2.22828695e-48] energy per atom = -5.583421397277937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0