element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:16:27 -1758.124515 8.431132 BFGS: 1 16:16:28 -1800.904789 1.596114 BFGS: 2 16:16:30 -1802.353271 1.874435 BFGS: 3 16:16:32 -1804.727265 0.699114 BFGS: 4 16:16:35 -1803.784797 2.575137 BFGS: 5 16:16:37 -1804.815826 0.086676 BFGS: 6 16:16:39 -1804.816227 0.077235 BFGS: 7 16:16:41 -1804.816931 0.070801 BFGS: 8 16:16:43 -1804.818506 0.067100 BFGS: 9 16:16:44 -1804.821815 0.064502 BFGS: 10 16:16:46 -1804.824679 0.068145 BFGS: 11 16:16:48 -1804.826771 0.076224 BFGS: 12 16:16:50 -1804.828871 0.084377 BFGS: 13 16:16:52 -1804.831992 0.087287 BFGS: 14 16:16:54 -1804.843851 0.093300 BFGS: 15 16:16:55 -1804.854151 0.096478 BFGS: 16 16:16:57 -1804.864110 0.105066 BFGS: 17 16:16:59 -1804.874045 0.115091 BFGS: 18 16:17:01 -1804.884047 0.122906 BFGS: 19 16:17:03 -1804.894145 0.129311 BFGS: 20 16:17:05 -1804.904340 0.134751 BFGS: 21 16:17:07 -1804.914629 0.139493 BFGS: 22 16:17:08 -1804.925004 0.143705 BFGS: 23 16:17:10 -1804.935457 0.147502 BFGS: 24 16:17:12 -1804.945982 0.150966 BFGS: 25 16:17:13 -1804.956571 0.154155 BFGS: 26 16:17:15 -1804.967219 0.157115 BFGS: 27 16:17:16 -1804.977920 0.159881 BFGS: 28 16:17:18 -1804.988669 0.162480 BFGS: 29 16:17:19 -1804.999463 0.164936 BFGS: 30 16:17:21 -1805.010297 0.167266 BFGS: 31 16:17:22 -1805.021168 0.169486 BFGS: 32 16:17:24 -1805.032073 0.171609 BFGS: 33 16:17:25 -1805.043010 0.173645 BFGS: 34 16:17:27 -1805.053975 0.175605 BFGS: 35 16:17:29 -1805.064967 0.177496 BFGS: 36 16:17:31 -1805.075983 0.179325 BFGS: 37 16:17:32 -1805.087022 0.181099 BFGS: 38 16:17:34 -1805.098082 0.182822 BFGS: 39 16:17:36 -1805.109161 0.184500 BFGS: 40 16:17:37 -1805.120258 0.186136 BFGS: 41 16:17:39 -1805.131371 0.187734 BFGS: 42 16:17:40 -1805.142500 0.189298 BFGS: 43 16:17:42 -1805.153642 0.190830 BFGS: 44 16:17:44 -1805.164798 0.192334 BFGS: 45 16:17:45 -1805.175965 0.193810 BFGS: 46 16:17:47 -1805.187143 0.195262 BFGS: 47 16:17:49 -1805.198331 0.196692 BFGS: 48 16:17:50 -1805.209529 0.198100 BFGS: 49 16:17:51 -1805.220735 0.199489 BFGS: 50 16:17:53 -1805.231949 0.200859 BFGS: 51 16:17:55 -1805.243171 0.202212 BFGS: 52 16:17:56 -1805.254399 0.203549 BFGS: 53 16:17:58 -1805.265634 0.204871 BFGS: 54 16:17:59 -1805.276874 0.206178 BFGS: 55 16:18:01 -1805.288120 0.207471 BFGS: 56 16:18:03 -1805.299371 0.208752 BFGS: 57 16:18:04 -1805.310627 0.210020 BFGS: 58 16:18:06 -1805.321887 0.211276 BFGS: 59 16:18:08 -1805.333152 0.212521 BFGS: 60 16:18:10 -1805.344420 0.213754 BFGS: 61 16:18:12 -1805.355693 0.214977 BFGS: 62 16:18:13 -1805.366969 0.216190 BFGS: 63 16:18:15 -1805.378248 0.217392 BFGS: 64 16:18:17 -1805.389530 0.218585 BFGS: 65 16:18:19 -1805.400815 0.219768 BFGS: 66 16:18:21 -1805.412103 0.220942 BFGS: 67 16:18:23 -1805.423394 0.222106 BFGS: 68 16:18:24 -1805.434687 0.223262 BFGS: 69 16:18:26 -1805.445982 0.224409 BFGS: 70 16:18:27 -1805.457279 0.225548 BFGS: 71 16:18:29 -1805.468579 0.226678 BFGS: 72 16:18:30 -1805.479880 0.227799 BFGS: 73 16:18:31 -1805.491182 0.228913 BFGS: 74 16:18:33 -1805.502486 0.230018 BFGS: 75 16:18:35 -1805.513792 0.231115 BFGS: 76 16:18:36 -1805.525099 0.232205 BFGS: 77 16:18:38 -1805.536406 0.233286 BFGS: 78 16:18:39 -1805.547715 0.234360 BFGS: 79 16:18:41 -1805.559024 0.235426 BFGS: 80 16:18:43 -1805.570334 0.236485 BFGS: 81 16:18:44 -1805.581645 0.237536 BFGS: 82 16:18:45 -1805.592955 0.238579 BFGS: 83 16:18:47 -1805.604266 0.239616 BFGS: 84 16:18:48 -1805.615577 0.240645 BFGS: 85 16:18:50 -1805.626888 0.241666 BFGS: 86 16:18:52 -1805.638198 0.242681 BFGS: 87 16:18:54 -1805.649509 0.243688 BFGS: 88 16:18:56 -1805.660818 0.244688 BFGS: 89 16:18:58 -1805.672127 0.245681 BFGS: 90 16:19:00 -1805.683434 0.246666 BFGS: 91 16:19:02 -1805.694741 0.247645 BFGS: 92 16:19:03 -1805.706047 0.248617 BFGS: 93 16:19:05 -1805.717351 0.249581 BFGS: 94 16:19:06 -1805.728653 0.250539 BFGS: 95 16:19:08 -1805.739954 0.251490 BFGS: 96 16:19:10 -1805.751253 0.252434 BFGS: 97 16:19:12 -1805.762550 0.253371 BFGS: 98 16:19:13 -1805.773844 0.254301 BFGS: 99 16:19:15 -1805.785137 0.255225 BFGS: 100 16:19:16 -1805.796426 0.256141 BFGS: 101 16:19:18 -1805.807713 0.257051 BFGS: 102 16:19:19 -1805.818998 0.257954 BFGS: 103 16:19:21 -1805.830279 0.258850 BFGS: 104 16:19:23 -1805.841556 0.259739 BFGS: 105 16:19:25 -1805.852831 0.260622 BFGS: 106 16:19:26 -1805.864101 0.261498 BFGS: 107 16:19:28 -1805.875368 0.262367 BFGS: 108 16:19:30 -1805.886631 0.263230 BFGS: 109 16:19:31 -1805.897890 0.264086 BFGS: 110 16:19:33 -1805.909144 0.264935 BFGS: 111 16:19:35 -1805.920394 0.265777 BFGS: 112 16:19:36 -1805.931639 0.266613 BFGS: 113 16:19:37 -1805.942879 0.267442 BFGS: 114 16:19:38 -1805.954114 0.268265 BFGS: 115 16:19:40 -1805.965343 0.269081 BFGS: 116 16:19:42 -1805.976567 0.269890 BFGS: 117 16:19:43 -1805.987785 0.270693 BFGS: 118 16:19:45 -1805.998998 0.271488 BFGS: 119 16:19:46 -1806.010204 0.272278 BFGS: 120 16:19:48 -1806.021403 0.273060 BFGS: 121 16:19:50 -1806.032597 0.273836 BFGS: 122 16:19:51 -1806.043783 0.274606 BFGS: 123 16:19:53 -1806.054962 0.275369 BFGS: 124 16:19:55 -1806.066134 0.276125 BFGS: 125 16:19:57 -1806.077299 0.276874 BFGS: 126 16:19:58 -1806.088456 0.277617 BFGS: 127 16:20:00 -1806.099605 0.278353 BFGS: 128 16:20:02 -1806.110746 0.279083 BFGS: 129 16:20:04 -1806.121879 0.279805 BFGS: 130 16:20:05 -1806.133003 0.280522 BFGS: 131 16:20:07 -1806.144118 0.281231 BFGS: 132 16:20:09 -1806.155224 0.281934 BFGS: 133 16:20:10 -1806.166321 0.282630 BFGS: 134 16:20:12 -1806.177408 0.283320 BFGS: 135 16:20:13 -1806.188486 0.284002 BFGS: 136 16:20:15 -1806.199554 0.284679 BFGS: 137 16:20:17 -1806.210611 0.285348 BFGS: 138 16:20:18 -1806.221658 0.286011 BFGS: 139 16:20:19 -1806.232694 0.286667 BFGS: 140 16:20:21 -1806.243720 0.287316 BFGS: 141 16:20:22 -1806.254734 0.287958 BFGS: 142 16:20:24 -1806.265736 0.288594 BFGS: 143 16:20:26 -1806.276727 0.289223 BFGS: 144 16:20:27 -1806.287706 0.289845 BFGS: 145 16:20:28 -1806.298673 0.290461 BFGS: 146 16:20:29 -1806.309627 0.291069 BFGS: 147 16:20:31 -1806.320568 0.291671 BFGS: 148 16:20:33 -1806.331496 0.292266 BFGS: 149 16:20:34 -1806.342411 0.292854 BFGS: 150 16:20:35 -1806.353313 0.293435 BFGS: 151 16:20:36 -1806.364201 0.294010 BFGS: 152 16:20:38 -1806.375074 0.294577 BFGS: 153 16:20:40 -1806.385933 0.295138 BFGS: 154 16:20:41 -1806.396778 0.295691 BFGS: 155 16:20:43 -1806.407607 0.296238 BFGS: 156 16:20:44 -1806.418422 0.296778 BFGS: 157 16:20:47 -1806.429220 0.297310 BFGS: 158 16:20:48 -1806.440003 0.297836 BFGS: 159 16:20:50 -1806.450770 0.298355 BFGS: 160 16:20:52 -1806.461521 0.298866 BFGS: 161 16:20:54 -1806.472255 0.299371 BFGS: 162 16:20:56 -1806.482972 0.299869 BFGS: 163 16:20:58 -1806.493671 0.300359 BFGS: 164 16:21:00 -1806.504354 0.300842 BFGS: 165 16:21:02 -1806.515018 0.301318 BFGS: 166 16:21:03 -1806.525664 0.301787 BFGS: 167 16:21:05 -1806.536292 0.302249 BFGS: 168 16:21:07 -1806.546901 0.302704 BFGS: 169 16:21:08 -1806.557491 0.303151 BFGS: 170 16:21:10 -1806.568061 0.303591 BFGS: 171 16:21:11 -1806.578612 0.304024 BFGS: 172 16:21:13 -1806.589143 0.304449 BFGS: 173 16:21:15 -1806.599653 0.304867 BFGS: 174 16:21:16 -1806.610143 0.305278 BFGS: 175 16:21:18 -1806.620612 0.305681 BFGS: 176 16:21:20 -1806.631059 0.306077 BFGS: 177 16:21:21 -1806.641485 0.306466 BFGS: 178 16:21:23 -1806.651890 0.306847 BFGS: 179 16:21:25 -1806.662271 0.307220 BFGS: 180 16:21:27 -1806.672630 0.307586 BFGS: 181 16:21:29 -1806.682967 0.307944 BFGS: 182 16:21:30 -1806.693280 0.308295 BFGS: 183 16:21:31 -1806.703569 0.308638 BFGS: 184 16:21:32 -1806.713835 0.308973 BFGS: 185 16:21:34 -1806.724076 0.309301 BFGS: 186 16:21:35 -1806.734292 0.309621 BFGS: 187 16:21:36 -1806.744484 0.309933 BFGS: 188 16:21:38 -1806.754650 0.310237 BFGS: 189 16:21:39 -1806.764791 0.310534 BFGS: 190 16:21:40 -1806.774905 0.310823 BFGS: 191 16:21:42 -1806.784994 0.311103 BFGS: 192 16:21:44 -1806.795055 0.311376 BFGS: 193 16:21:45 -1806.805089 0.311641 BFGS: 194 16:21:47 -1806.815096 0.311897 BFGS: 195 16:21:48 -1806.825075 0.312146 BFGS: 196 16:21:49 -1806.835026 0.312386 BFGS: 197 16:21:51 -1806.844949 0.312618 BFGS: 198 16:21:52 -1806.854842 0.312842 BFGS: 199 16:21:54 -1806.864707 0.313058 BFGS: 200 16:21:55 -1806.874541 0.313266 BFGS: 201 16:21:56 -1806.884346 0.313465 BFGS: 202 16:21:58 -1806.894120 0.313656 BFGS: 203 16:21:59 -1806.903863 0.313838 BFGS: 204 16:22:00 -1806.913575 0.314012 BFGS: 205 16:22:02 -1806.923256 0.314177 BFGS: 206 16:22:03 -1806.932905 0.314334 BFGS: 207 16:22:04 -1806.942521 0.314482 BFGS: 208 16:22:06 -1806.952105 0.314622 BFGS: 209 16:22:09 -1806.961656 0.314752 BFGS: 210 16:22:11 -1806.971173 0.314874 BFGS: 211 16:22:14 -1806.980656 0.314988 BFGS: 212 16:22:16 -1806.990105 0.315092 BFGS: 213 16:22:17 -1806.999519 0.315187 BFGS: 214 16:22:19 -1807.008899 0.315274 BFGS: 215 16:22:21 -1807.018243 0.315351 BFGS: 216 16:22:23 -1807.027551 0.315419 BFGS: 217 16:22:25 -1807.036822 0.315478 BFGS: 218 16:22:26 -1807.046057 0.315528 BFGS: 219 16:22:27 -1807.055255 0.315568 BFGS: 220 16:22:29 -1807.064416 0.315600 BFGS: 221 16:22:30 -1807.073538 0.315621 BFGS: 222 16:22:31 -1807.082622 0.315634 BFGS: 223 16:22:33 -1807.091668 0.315636 BFGS: 224 16:22:34 -1807.100674 0.315630 BFGS: 225 16:22:36 -1807.109641 0.315613 BFGS: 226 16:22:38 -1807.118567 0.315587 BFGS: 227 16:22:40 -1807.127454 0.315551 BFGS: 228 16:22:41 -1807.136299 0.315505 BFGS: 229 16:22:44 -1807.145103 0.315449 BFGS: 230 16:22:46 -1807.153866 0.315383 BFGS: 231 16:22:48 -1807.162586 0.315307 BFGS: 232 16:22:50 -1807.171264 0.315220 BFGS: 233 16:22:52 -1807.179899 0.315124 BFGS: 234 16:22:53 -1807.188491 0.315017 BFGS: 235 16:22:55 -1807.197038 0.314900 BFGS: 236 16:22:56 -1807.205541 0.314772 BFGS: 237 16:22:58 -1807.214000 0.314634 BFGS: 238 16:22:59 -1807.222414 0.314485 BFGS: 239 16:23:01 -1807.230782 0.314325 BFGS: 240 16:23:03 -1807.239103 0.314154 BFGS: 241 16:23:03 -1807.247379 0.313973 BFGS: 242 16:23:05 -1807.255607 0.313780 BFGS: 243 16:23:06 -1807.263788 0.313577 BFGS: 244 16:23:08 -1807.271922 0.313362 BFGS: 245 16:23:09 -1807.280007 0.313135 BFGS: 246 16:23:11 -1807.288043 0.312898 BFGS: 247 16:23:12 -1807.296031 0.312648 BFGS: 248 16:23:14 -1807.303968 0.312387 BFGS: 249 16:23:15 -1807.311856 0.312115 BFGS: 250 16:23:17 -1807.319693 0.311830 BFGS: 251 16:23:18 -1807.327480 0.311534 BFGS: 252 16:23:20 -1807.335215 0.311225 BFGS: 253 16:23:21 -1807.342898 0.310905 BFGS: 254 16:23:23 -1807.350529 0.310572 BFGS: 255 16:23:24 -1807.358107 0.310226 BFGS: 256 16:23:26 -1807.365632 0.309868 BFGS: 257 16:23:27 -1807.373104 0.309497 BFGS: 258 16:23:29 -1807.380521 0.309114 BFGS: 259 16:23:31 -1807.387884 0.308717 BFGS: 260 16:23:33 -1807.395192 0.308308 BFGS: 261 16:23:35 -1807.402445 0.307885 BFGS: 262 16:23:37 -1807.409641 0.307448 BFGS: 263 16:23:39 -1807.416782 0.306999 BFGS: 264 16:23:41 -1807.423866 0.306535 BFGS: 265 16:23:42 -1807.430893 0.306058 BFGS: 266 16:23:44 -1807.437862 0.305566 BFGS: 267 16:23:46 -1807.444773 0.305061 BFGS: 268 16:23:49 -1807.451625 0.304541 BFGS: 269 16:23:50 -1807.458419 0.304006 BFGS: 270 16:23:52 -1807.465153 0.303457 BFGS: 271 16:23:53 -1807.471828 0.302893 BFGS: 272 16:23:55 -1807.478442 0.302314 BFGS: 273 16:23:58 -1807.484996 0.301720 BFGS: 274 16:24:00 -1807.491489 0.301110 BFGS: 275 16:24:01 -1807.497920 0.300485 BFGS: 276 16:24:03 -1807.504290 0.299843 BFGS: 277 16:24:04 -1807.510597 0.299186 BFGS: 278 16:24:06 -1807.516842 0.298512 BFGS: 279 16:24:07 -1807.523023 0.297821 BFGS: 280 16:24:09 -1807.529141 0.297114 BFGS: 281 16:24:11 -1807.535196 0.296390 BFGS: 282 16:24:13 -1807.541186 0.295648 BFGS: 283 16:24:14 -1807.547111 0.294889 BFGS: 284 16:24:15 -1807.552972 0.294112 BFGS: 285 16:24:16 -1807.558767 0.293317 BFGS: 286 16:24:18 -1807.564496 0.292503 BFGS: 287 16:24:20 -1807.570160 0.291670 BFGS: 288 16:24:21 -1807.575757 0.290819 BFGS: 289 16:24:23 -1807.581287 0.289948 BFGS: 290 16:24:25 -1807.586751 0.289057 BFGS: 291 16:24:27 -1807.592147 0.288146 BFGS: 292 16:24:28 -1807.597475 0.287215 BFGS: 293 16:24:30 -1807.602736 0.286263 BFGS: 294 16:24:32 -1807.607929 0.285290 BFGS: 295 16:24:34 -1807.613053 0.284295 BFGS: 296 16:24:35 -1807.618109 0.283278 BFGS: 297 16:24:37 -1807.623096 0.282238 BFGS: 298 16:24:38 -1807.628014 0.281175 BFGS: 299 16:24:39 -1807.632863 0.280089 BFGS: 300 16:24:41 -1807.637643 0.278979 BFGS: 301 16:24:42 -1807.642353 0.277844 BFGS: 302 16:24:43 -1807.646993 0.276684 BFGS: 303 16:24:45 -1807.651565 0.275498 BFGS: 304 16:24:47 -1807.656066 0.274285 BFGS: 305 16:24:48 -1807.660498 0.273046 BFGS: 306 16:24:49 -1807.664860 0.271779 BFGS: 307 16:24:50 -1807.669153 0.270484 BFGS: 308 16:24:52 -1807.673376 0.269159 BFGS: 309 16:24:53 -1807.677530 0.267804 BFGS: 310 16:24:55 -1807.681615 0.266418 BFGS: 311 16:24:56 -1807.685631 0.265000 BFGS: 312 16:24:58 -1807.689578 0.263550 BFGS: 313 16:25:00 -1807.693457 0.262066 BFGS: 314 16:25:01 -1807.697269 0.260546 BFGS: 315 16:25:02 -1807.701013 0.258991 BFGS: 316 16:25:03 -1807.704690 0.257398 BFGS: 317 16:25:04 -1807.708301 0.255767 BFGS: 318 16:25:06 -1807.711847 0.254095 BFGS: 319 16:25:08 -1807.715329 0.252382 BFGS: 320 16:25:09 -1807.718746 0.250626 BFGS: 321 16:25:11 -1807.722102 0.248824 BFGS: 322 16:25:12 -1807.725396 0.246976 BFGS: 323 16:25:14 -1807.728630 0.245381 BFGS: 324 16:25:16 -1807.731806 0.243805 BFGS: 325 16:25:18 -1807.734925 0.242177 BFGS: 326 16:25:20 -1807.737989 0.240494 BFGS: 327 16:25:22 -1807.741001 0.238752 BFGS: 328 16:25:24 -1807.743962 0.236950 BFGS: 329 16:25:25 -1807.746876 0.235083 BFGS: 330 16:25:26 -1807.749744 0.233147 BFGS: 331 16:25:29 -1807.752571 0.231138 BFGS: 332 16:25:30 -1807.755360 0.229052 BFGS: 333 16:25:32 -1807.758115 0.226883 BFGS: 334 16:25:34 -1807.760840 0.224625 BFGS: 335 16:25:35 -1807.763541 0.222272 BFGS: 336 16:25:37 -1807.766223 0.219817 BFGS: 337 16:25:38 -1807.768892 0.217252 BFGS: 338 16:25:39 -1807.771555 0.214567 BFGS: 339 16:25:41 -1807.774220 0.211752 BFGS: 340 16:25:42 -1807.776897 0.208795 BFGS: 341 16:25:44 -1807.779594 0.205684 BFGS: 342 16:25:46 -1807.782323 0.202401 BFGS: 343 16:25:47 -1807.785098 0.198930 BFGS: 344 16:25:48 -1807.787931 0.195249 BFGS: 345 16:25:50 -1807.790841 0.191333 BFGS: 346 16:25:51 -1807.793846 0.187153 BFGS: 347 16:25:53 -1807.796969 0.182674 BFGS: 348 16:25:54 -1807.800236 0.177850 BFGS: 349 16:25:56 -1807.803679 0.172629 BFGS: 350 16:25:57 -1807.807336 0.166941 BFGS: 351 16:25:58 -1807.811256 0.160694 BFGS: 352 16:25:59 -1807.815500 0.153768 BFGS: 353 16:26:01 -1807.820149 0.145988 BFGS: 354 16:26:02 -1807.825319 0.137098 BFGS: 355 16:26:03 -1807.831183 0.126686 BFGS: 356 16:26:04 -1807.838024 0.114010 BFGS: 357 16:26:06 -1807.846390 0.097651 BFGS: 358 16:26:07 -1807.857667 0.075727 BFGS: 359 16:26:09 -1807.873727 0.026825 BFGS: 360 16:26:10 -1807.878439 0.022522 BFGS: 361 16:26:11 -1807.882113 0.021883 BFGS: 362 16:26:12 -1807.885456 0.021068 BFGS: 363 16:26:13 -1807.888584 0.020163 BFGS: 364 16:26:14 -1807.891534 0.019209 BFGS: 365 16:26:15 -1807.894317 0.018230 BFGS: 366 16:26:16 -1807.896942 0.017240 BFGS: 367 16:26:17 -1807.899410 0.016245 BFGS: 368 16:26:18 -1807.901724 0.015250 BFGS: 369 16:26:19 -1807.903886 0.014258 BFGS: 370 16:26:20 -1807.905897 0.013268 BFGS: 371 16:26:21 -1807.907759 0.012282 BFGS: 372 16:26:22 -1807.909472 0.011301 BFGS: 373 16:26:23 -1807.911038 0.010323 BFGS: 374 16:26:24 -1807.912457 0.009350 BFGS: 375 16:26:25 -1807.913732 0.008380 BFGS: 376 16:26:26 -1807.914863 0.007414 BFGS: 377 16:26:27 -1807.915851 0.006451 BFGS: 378 16:26:28 -1807.916697 0.005491 BFGS: 379 16:26:29 -1807.917403 0.004532 BFGS: 380 16:26:30 -1807.917969 0.003575 BFGS: 381 16:26:31 -1807.918397 0.002616 BFGS: 382 16:26:32 -1807.918687 0.001654 BFGS: 383 16:26:33 -1807.918842 0.000682 BFGS: 384 16:26:34 -1807.918869 0.000078 BFGS: 385 16:26:35 -1807.918869 0.000055 BFGS: 386 16:26:35 -1807.918869 0.000018 BFGS: 387 16:26:36 -1807.918869 0.000031 BFGS: 388 16:26:37 -1807.918869 0.000033 BFGS: 389 16:26:38 -1807.918869 0.000021 BFGS: 390 16:26:39 -1807.918869 0.000006 BFGS: 391 16:26:40 -1807.918869 0.000001 BFGS: 392 16:26:41 -1807.918869 0.000000 BFGS: 393 16:26:43 -1807.918869 0.000000 BFGS: 394 16:26:44 -1807.918869 0.000000 BFGS: 395 16:26:45 -1807.918869 0.000000 Minimization converged after 395 steps. Maximum force component: 4.061449271695962e-09 eV/Angstrom Maximum stress component: 2.0906608927365577e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.24770043e-02 7.44122508e-01] [0.00000000e+00 9.47522996e-01 7.44122508e-01] [0.00000000e+00 5.24770043e-02 2.55877492e-01] [9.72120305e-36 9.47522996e-01 2.55877492e-01] [7.44122508e-01 1.00000000e+00 5.24770043e-02] [7.44122508e-01 1.00000000e+00 9.47522996e-01] [2.55877492e-01 1.00000000e+00 5.24770043e-02] [2.55877492e-01 1.00000000e+00 9.47522996e-01] [5.24770043e-02 7.44122508e-01 0.00000000e+00] [9.47522996e-01 7.44122508e-01 0.00000000e+00] [5.24770043e-02 2.55877492e-01 0.00000000e+00] [9.47522996e-01 2.55877492e-01 1.81467132e-35] [0.00000000e+00 5.52477004e-01 2.44122508e-01] [5.03565010e-35 4.47522996e-01 2.44122508e-01] [0.00000000e+00 5.52477004e-01 7.55877492e-01] [0.00000000e+00 4.47522996e-01 7.55877492e-01] [7.44122508e-01 5.00000000e-01 5.52477004e-01] [7.44122508e-01 5.00000000e-01 4.47522996e-01] [2.55877492e-01 5.00000000e-01 5.52477004e-01] [2.55877492e-01 5.00000000e-01 4.47522996e-01] [5.24770043e-02 2.44122508e-01 5.00000000e-01] [9.47522996e-01 2.44122508e-01 5.00000000e-01] [5.24770043e-02 7.55877492e-01 5.00000000e-01] [9.47522996e-01 7.55877492e-01 5.00000000e-01] [5.00000000e-01 5.24770043e-02 2.44122508e-01] [5.00000000e-01 9.47522996e-01 2.44122508e-01] [5.00000000e-01 5.24770043e-02 7.55877492e-01] [5.00000000e-01 9.47522996e-01 7.55877492e-01] [2.44122508e-01 1.00000000e+00 5.52477004e-01] [2.44122508e-01 1.00000000e+00 4.47522996e-01] [7.55877492e-01 1.00000000e+00 5.52477004e-01] [7.55877492e-01 1.00000000e+00 4.47522996e-01] [5.52477004e-01 7.44122508e-01 5.00000000e-01] [4.47522996e-01 7.44122508e-01 5.00000000e-01] [5.52477004e-01 2.55877492e-01 5.00000000e-01] [4.47522996e-01 2.55877492e-01 5.00000000e-01] [5.00000000e-01 5.52477004e-01 7.44122508e-01] [5.00000000e-01 4.47522996e-01 7.44122508e-01] [5.00000000e-01 5.52477004e-01 2.55877492e-01] [5.00000000e-01 4.47522996e-01 2.55877492e-01] [2.44122508e-01 5.00000000e-01 5.24770043e-02] [2.44122508e-01 5.00000000e-01 9.47522996e-01] [7.55877492e-01 5.00000000e-01 5.24770043e-02] [7.55877492e-01 5.00000000e-01 9.47522996e-01] [5.52477004e-01 2.44122508e-01 0.00000000e+00] [4.47522996e-01 2.44122508e-01 0.00000000e+00] [5.52477004e-01 7.55877492e-01 0.00000000e+00] [4.47522996e-01 7.55877492e-01 3.26787430e-35] [6.04857954e-01 7.77422210e-01 5.84724859e-01] [3.95142046e-01 2.22577790e-01 5.84724859e-01] [3.95142046e-01 7.77422210e-01 4.15275141e-01] [6.04857954e-01 2.22577790e-01 4.15275141e-01] [5.84724859e-01 6.04857954e-01 7.77422210e-01] [5.84724859e-01 3.95142046e-01 2.22577790e-01] [4.15275141e-01 3.95142046e-01 7.77422210e-01] [4.15275141e-01 6.04857954e-01 2.22577790e-01] [7.77422210e-01 5.84724859e-01 6.04857954e-01] [2.22577790e-01 5.84724859e-01 3.95142046e-01] [7.77422210e-01 4.15275141e-01 3.95142046e-01] [2.22577790e-01 4.15275141e-01 6.04857954e-01] [6.04857954e-01 2.77422210e-01 8.47248593e-02] [3.95142046e-01 7.22577790e-01 8.47248593e-02] [3.95142046e-01 2.77422210e-01 9.15275141e-01] [6.04857954e-01 7.22577790e-01 9.15275141e-01] [5.84724859e-01 1.04857954e-01 2.77422210e-01] [5.84724859e-01 8.95142046e-01 7.22577790e-01] [4.15275141e-01 8.95142046e-01 2.77422210e-01] [4.15275141e-01 1.04857954e-01 7.22577790e-01] [7.77422210e-01 8.47248593e-02 1.04857954e-01] [2.22577790e-01 8.47248593e-02 8.95142046e-01] [7.77422210e-01 9.15275141e-01 8.95142046e-01] [2.22577790e-01 9.15275141e-01 1.04857954e-01] [1.04857954e-01 7.77422210e-01 8.47248593e-02] [8.95142046e-01 2.22577790e-01 8.47248593e-02] [8.95142046e-01 7.77422210e-01 9.15275141e-01] [1.04857954e-01 2.22577790e-01 9.15275141e-01] [8.47248593e-02 6.04857954e-01 2.77422210e-01] [8.47248593e-02 3.95142046e-01 7.22577790e-01] [9.15275141e-01 3.95142046e-01 2.77422210e-01] [9.15275141e-01 6.04857954e-01 7.22577790e-01] [2.77422210e-01 5.84724859e-01 1.04857954e-01] [7.22577790e-01 5.84724859e-01 8.95142046e-01] [2.77422210e-01 4.15275141e-01 8.95142046e-01] [7.22577790e-01 4.15275141e-01 1.04857954e-01] [1.04857954e-01 2.77422210e-01 5.84724859e-01] [8.95142046e-01 7.22577790e-01 5.84724859e-01] [8.95142046e-01 2.77422210e-01 4.15275141e-01] [1.04857954e-01 7.22577790e-01 4.15275141e-01] [8.47248593e-02 1.04857954e-01 7.77422210e-01] [8.47248593e-02 8.95142046e-01 2.22577790e-01] [9.15275141e-01 8.95142046e-01 7.77422210e-01] [9.15275141e-01 1.04857954e-01 2.22577790e-01] [2.77422210e-01 8.47248593e-02 6.04857954e-01] [7.22577790e-01 8.47248593e-02 3.95142046e-01] [2.77422210e-01 9.15275141e-01 3.95142046e-01] [7.22577790e-01 9.15275141e-01 6.04857954e-01] [3.95142046e-01 2.22577790e-01 4.15275141e-01] 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[2.22577790e-01 8.47248593e-02 1.04857954e-01] [7.77422210e-01 8.47248593e-02 8.95142046e-01] [8.95142046e-01 2.22577790e-01 9.15275141e-01] [1.04857954e-01 7.77422210e-01 9.15275141e-01] [1.04857954e-01 2.22577790e-01 8.47248593e-02] [8.95142046e-01 7.77422210e-01 8.47248593e-02] [9.15275141e-01 3.95142046e-01 7.22577790e-01] [9.15275141e-01 6.04857954e-01 2.77422210e-01] [8.47248593e-02 6.04857954e-01 7.22577790e-01] [8.47248593e-02 3.95142046e-01 2.77422210e-01] [7.22577790e-01 4.15275141e-01 8.95142046e-01] [2.77422210e-01 4.15275141e-01 1.04857954e-01] [7.22577790e-01 5.84724859e-01 1.04857954e-01] [2.77422210e-01 5.84724859e-01 8.95142046e-01] [8.95142046e-01 7.22577790e-01 4.15275141e-01] [1.04857954e-01 2.77422210e-01 4.15275141e-01] [1.04857954e-01 7.22577790e-01 5.84724859e-01] [8.95142046e-01 2.77422210e-01 5.84724859e-01] [9.15275141e-01 8.95142046e-01 2.22577790e-01] [9.15275141e-01 1.04857954e-01 7.77422210e-01] [8.47248593e-02 1.04857954e-01 2.22577790e-01] [8.47248593e-02 8.95142046e-01 7.77422210e-01] [7.22577790e-01 9.15275141e-01 3.95142046e-01] [2.77422210e-01 9.15275141e-01 6.04857954e-01] [7.22577790e-01 8.47248593e-02 6.04857954e-01] [2.77422210e-01 8.47248593e-02 3.95142046e-01] [6.89337476e-01 3.30752207e-01 5.24678709e-02] [3.10662524e-01 6.69247793e-01 5.24678709e-02] [3.10662524e-01 3.30752207e-01 9.47532129e-01] [6.89337476e-01 6.69247793e-01 9.47532129e-01] [5.24678709e-02 6.89337476e-01 3.30752207e-01] [5.24678709e-02 3.10662524e-01 6.69247793e-01] [9.47532129e-01 3.10662524e-01 3.30752207e-01] [9.47532129e-01 6.89337476e-01 6.69247793e-01] [3.30752207e-01 5.24678709e-02 6.89337476e-01] [6.69247793e-01 5.24678709e-02 3.10662524e-01] [3.30752207e-01 9.47532129e-01 3.10662524e-01] [6.69247793e-01 9.47532129e-01 6.89337476e-01] [6.89337476e-01 8.30752207e-01 5.52467871e-01] [3.10662524e-01 1.69247793e-01 5.52467871e-01] [3.10662524e-01 8.30752207e-01 4.47532129e-01] [6.89337476e-01 1.69247793e-01 4.47532129e-01] 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1.14154182e-10 -5.77687687e-10] [ 5.77687687e-10 5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [-5.77687687e-10 -5.14867048e-10 1.14154182e-10] [ 1.14154182e-10 5.77687687e-10 5.14867048e-10] [-1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.77687687e-10 5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [-5.77687687e-10 -5.14867048e-10 1.14154182e-10] [ 1.14154182e-10 5.77687687e-10 5.14867048e-10] [-1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.77687687e-10 5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [-5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 5.14867048e-10] [-5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 1.14154182e-10] [ 5.77687687e-10 5.14867048e-10 -1.14154182e-10] [-1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 5.14867048e-10] [-5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 1.14154182e-10] [ 5.77687687e-10 5.14867048e-10 -1.14154182e-10] [-1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 5.14867048e-10] [-5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 1.14154182e-10] [ 5.77687687e-10 5.14867048e-10 -1.14154182e-10] [-1.14154182e-10 -5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 5.77687687e-10 -5.14867048e-10] [ 1.14154182e-10 -5.77687687e-10 5.14867048e-10] [-1.14154182e-10 5.77687687e-10 5.14867048e-10] [-5.14867048e-10 -1.14154182e-10 -5.77687687e-10] [-5.14867048e-10 1.14154182e-10 5.77687687e-10] [ 5.14867048e-10 1.14154182e-10 -5.77687687e-10] [ 5.14867048e-10 -1.14154182e-10 5.77687687e-10] [-5.77687687e-10 -5.14867048e-10 -1.14154182e-10] [ 5.77687687e-10 -5.14867048e-10 1.14154182e-10] [-5.77687687e-10 5.14867048e-10 1.14154182e-10] [ 5.77687687e-10 5.14867048e-10 -1.14154182e-10]] stress = [2.09066089e-10 2.09066089e-10 2.09066089e-10 0.00000000e+00 0.00000000e+00 1.36015375e-33] energy per atom = -7.435319032807267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0