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 15:41:43 -1758.124515 8.431132 BFGS: 1 15:41:45 -1800.904789 1.596114 BFGS: 2 15:41:47 -1802.353271 1.874435 BFGS: 3 15:41:49 -1804.727265 0.699114 BFGS: 4 15:41:52 -1803.784797 2.575137 BFGS: 5 15:41:54 -1804.815826 0.086676 BFGS: 6 15:41:56 -1804.816227 0.077235 BFGS: 7 15:41:58 -1804.816931 0.070801 BFGS: 8 15:42:00 -1804.818506 0.067100 BFGS: 9 15:42:03 -1804.821815 0.064502 BFGS: 10 15:42:05 -1804.824679 0.068145 BFGS: 11 15:42:07 -1804.826771 0.076224 BFGS: 12 15:42:11 -1804.828871 0.084377 BFGS: 13 15:42:13 -1804.831992 0.087287 BFGS: 14 15:42:17 -1804.843851 0.093300 BFGS: 15 15:42:20 -1804.854151 0.096478 BFGS: 16 15:42:22 -1804.864110 0.105066 BFGS: 17 15:42:25 -1804.874045 0.115091 BFGS: 18 15:42:27 -1804.884047 0.122906 BFGS: 19 15:42:31 -1804.894145 0.129311 BFGS: 20 15:42:34 -1804.904340 0.134751 BFGS: 21 15:42:36 -1804.914629 0.139493 BFGS: 22 15:42:39 -1804.925004 0.143705 BFGS: 23 15:42:43 -1804.935457 0.147502 BFGS: 24 15:42:46 -1804.945982 0.150966 BFGS: 25 15:42:48 -1804.956571 0.154155 BFGS: 26 15:42:52 -1804.967219 0.157115 BFGS: 27 15:42:55 -1804.977920 0.159881 BFGS: 28 15:42:59 -1804.988669 0.162480 BFGS: 29 15:43:02 -1804.999463 0.164936 BFGS: 30 15:43:05 -1805.010297 0.167266 BFGS: 31 15:43:06 -1805.021168 0.169486 BFGS: 32 15:43:09 -1805.032073 0.171609 BFGS: 33 15:43:12 -1805.043010 0.173645 BFGS: 34 15:43:14 -1805.053975 0.175605 BFGS: 35 15:43:16 -1805.064967 0.177496 BFGS: 36 15:43:18 -1805.075983 0.179325 BFGS: 37 15:43:19 -1805.087022 0.181099 BFGS: 38 15:43:23 -1805.098082 0.182822 BFGS: 39 15:43:26 -1805.109161 0.184500 BFGS: 40 15:43:29 -1805.120258 0.186136 BFGS: 41 15:43:32 -1805.131371 0.187734 BFGS: 42 15:43:35 -1805.142500 0.189298 BFGS: 43 15:43:37 -1805.153642 0.190830 BFGS: 44 15:43:41 -1805.164798 0.192334 BFGS: 45 15:43:43 -1805.175965 0.193810 BFGS: 46 15:43:46 -1805.187143 0.195262 BFGS: 47 15:43:48 -1805.198331 0.196692 BFGS: 48 15:43:50 -1805.209529 0.198100 BFGS: 49 15:43:53 -1805.220735 0.199489 BFGS: 50 15:43:56 -1805.231949 0.200859 BFGS: 51 15:43:58 -1805.243171 0.202212 BFGS: 52 15:44:01 -1805.254399 0.203549 BFGS: 53 15:44:02 -1805.265634 0.204871 BFGS: 54 15:44:04 -1805.276874 0.206178 BFGS: 55 15:44:06 -1805.288120 0.207471 BFGS: 56 15:44:10 -1805.299371 0.208752 BFGS: 57 15:44:12 -1805.310627 0.210020 BFGS: 58 15:44:15 -1805.321887 0.211276 BFGS: 59 15:44:18 -1805.333152 0.212521 BFGS: 60 15:44:20 -1805.344420 0.213754 BFGS: 61 15:44:24 -1805.355693 0.214977 BFGS: 62 15:44:26 -1805.366969 0.216190 BFGS: 63 15:44:29 -1805.378248 0.217392 BFGS: 64 15:44:32 -1805.389530 0.218585 BFGS: 65 15:44:33 -1805.400815 0.219768 BFGS: 66 15:44:35 -1805.412103 0.220942 BFGS: 67 15:44:37 -1805.423394 0.222106 BFGS: 68 15:44:39 -1805.434687 0.223262 BFGS: 69 15:44:42 -1805.445982 0.224409 BFGS: 70 15:44:44 -1805.457279 0.225548 BFGS: 71 15:44:46 -1805.468579 0.226678 BFGS: 72 15:44:51 -1805.479880 0.227799 BFGS: 73 15:44:53 -1805.491182 0.228913 BFGS: 74 15:44:54 -1805.502486 0.230018 BFGS: 75 15:44:57 -1805.513792 0.231115 BFGS: 76 15:44:59 -1805.525099 0.232205 BFGS: 77 15:45:02 -1805.536406 0.233286 BFGS: 78 15:45:04 -1805.547715 0.234360 BFGS: 79 15:45:07 -1805.559024 0.235426 BFGS: 80 15:45:08 -1805.570334 0.236485 BFGS: 81 15:45:10 -1805.581645 0.237536 BFGS: 82 15:45:13 -1805.592955 0.238579 BFGS: 83 15:45:16 -1805.604266 0.239616 BFGS: 84 15:45:18 -1805.615577 0.240645 BFGS: 85 15:45:19 -1805.626888 0.241666 BFGS: 86 15:45:23 -1805.638198 0.242681 BFGS: 87 15:45:26 -1805.649509 0.243688 BFGS: 88 15:45:29 -1805.660818 0.244688 BFGS: 89 15:45:30 -1805.672127 0.245681 BFGS: 90 15:45:33 -1805.683434 0.246666 BFGS: 91 15:45:36 -1805.694741 0.247645 BFGS: 92 15:45:38 -1805.706047 0.248617 BFGS: 93 15:45:41 -1805.717351 0.249581 BFGS: 94 15:45:44 -1805.728653 0.250539 BFGS: 95 15:45:47 -1805.739954 0.251490 BFGS: 96 15:45:48 -1805.751253 0.252434 BFGS: 97 15:45:50 -1805.762550 0.253371 BFGS: 98 15:45:53 -1805.773844 0.254301 BFGS: 99 15:45:55 -1805.785137 0.255225 BFGS: 100 15:45:57 -1805.796426 0.256141 BFGS: 101 15:45:59 -1805.807713 0.257051 BFGS: 102 15:46:02 -1805.818998 0.257954 BFGS: 103 15:46:04 -1805.830279 0.258850 BFGS: 104 15:46:07 -1805.841556 0.259739 BFGS: 105 15:46:11 -1805.852831 0.260622 BFGS: 106 15:46:12 -1805.864101 0.261498 BFGS: 107 15:46:14 -1805.875368 0.262367 BFGS: 108 15:46:16 -1805.886631 0.263230 BFGS: 109 15:46:19 -1805.897890 0.264086 BFGS: 110 15:46:21 -1805.909144 0.264935 BFGS: 111 15:46:22 -1805.920394 0.265777 BFGS: 112 15:46:26 -1805.931639 0.266613 BFGS: 113 15:46:28 -1805.942879 0.267442 BFGS: 114 15:46:30 -1805.954114 0.268265 BFGS: 115 15:46:33 -1805.965343 0.269081 BFGS: 116 15:46:35 -1805.976567 0.269890 BFGS: 117 15:46:37 -1805.987785 0.270693 BFGS: 118 15:46:39 -1805.998998 0.271488 BFGS: 119 15:46:41 -1806.010204 0.272278 BFGS: 120 15:46:43 -1806.021403 0.273060 BFGS: 121 15:46:44 -1806.032597 0.273836 BFGS: 122 15:46:46 -1806.043783 0.274606 BFGS: 123 15:46:50 -1806.054962 0.275369 BFGS: 124 15:46:52 -1806.066134 0.276125 BFGS: 125 15:46:55 -1806.077299 0.276874 BFGS: 126 15:46:56 -1806.088456 0.277617 BFGS: 127 15:47:00 -1806.099605 0.278353 BFGS: 128 15:47:01 -1806.110746 0.279083 BFGS: 129 15:47:03 -1806.121879 0.279805 BFGS: 130 15:47:05 -1806.133003 0.280522 BFGS: 131 15:47:07 -1806.144118 0.281231 BFGS: 132 15:47:10 -1806.155224 0.281934 BFGS: 133 15:47:13 -1806.166321 0.282630 BFGS: 134 15:47:16 -1806.177408 0.283320 BFGS: 135 15:47:18 -1806.188486 0.284002 BFGS: 136 15:47:20 -1806.199554 0.284679 BFGS: 137 15:47:22 -1806.210611 0.285348 BFGS: 138 15:47:23 -1806.221658 0.286011 BFGS: 139 15:47:25 -1806.232694 0.286667 BFGS: 140 15:47:27 -1806.243720 0.287316 BFGS: 141 15:47:29 -1806.254734 0.287958 BFGS: 142 15:47:31 -1806.265736 0.288594 BFGS: 143 15:47:32 -1806.276727 0.289223 BFGS: 144 15:47:34 -1806.287706 0.289845 BFGS: 145 15:47:35 -1806.298673 0.290461 BFGS: 146 15:47:38 -1806.309627 0.291069 BFGS: 147 15:47:41 -1806.320568 0.291671 BFGS: 148 15:47:43 -1806.331496 0.292266 BFGS: 149 15:47:45 -1806.342411 0.292854 BFGS: 150 15:47:46 -1806.353313 0.293435 BFGS: 151 15:47:49 -1806.364201 0.294010 BFGS: 152 15:47:52 -1806.375074 0.294577 BFGS: 153 15:47:54 -1806.385933 0.295138 BFGS: 154 15:47:56 -1806.396778 0.295691 BFGS: 155 15:47:58 -1806.407607 0.296238 BFGS: 156 15:48:01 -1806.418422 0.296778 BFGS: 157 15:48:03 -1806.429220 0.297310 BFGS: 158 15:48:05 -1806.440003 0.297836 BFGS: 159 15:48:07 -1806.450770 0.298355 BFGS: 160 15:48:09 -1806.461521 0.298866 BFGS: 161 15:48:11 -1806.472255 0.299371 BFGS: 162 15:48:14 -1806.482972 0.299869 BFGS: 163 15:48:17 -1806.493671 0.300359 BFGS: 164 15:48:18 -1806.504354 0.300842 BFGS: 165 15:48:20 -1806.515018 0.301318 BFGS: 166 15:48:22 -1806.525664 0.301787 BFGS: 167 15:48:23 -1806.536292 0.302249 BFGS: 168 15:48:26 -1806.546901 0.302704 BFGS: 169 15:48:28 -1806.557491 0.303151 BFGS: 170 15:48:30 -1806.568061 0.303591 BFGS: 171 15:48:33 -1806.578612 0.304024 BFGS: 172 15:48:36 -1806.589143 0.304449 BFGS: 173 15:48:38 -1806.599653 0.304867 BFGS: 174 15:48:41 -1806.610143 0.305278 BFGS: 175 15:48:44 -1806.620612 0.305681 BFGS: 176 15:48:46 -1806.631059 0.306077 BFGS: 177 15:48:47 -1806.641485 0.306466 BFGS: 178 15:48:49 -1806.651890 0.306847 BFGS: 179 15:48:51 -1806.662271 0.307220 BFGS: 180 15:48:54 -1806.672630 0.307586 BFGS: 181 15:48:55 -1806.682967 0.307944 BFGS: 182 15:48:57 -1806.693280 0.308295 BFGS: 183 15:48:59 -1806.703569 0.308638 BFGS: 184 15:49:02 -1806.713835 0.308973 BFGS: 185 15:49:04 -1806.724076 0.309301 BFGS: 186 15:49:06 -1806.734292 0.309621 BFGS: 187 15:49:08 -1806.744484 0.309933 BFGS: 188 15:49:09 -1806.754650 0.310237 BFGS: 189 15:49:10 -1806.764791 0.310534 BFGS: 190 15:49:12 -1806.774905 0.310823 BFGS: 191 15:49:14 -1806.784994 0.311103 BFGS: 192 15:49:16 -1806.795055 0.311376 BFGS: 193 15:49:19 -1806.805089 0.311641 BFGS: 194 15:49:20 -1806.815096 0.311897 BFGS: 195 15:49:22 -1806.825075 0.312146 BFGS: 196 15:49:24 -1806.835026 0.312386 BFGS: 197 15:49:26 -1806.844949 0.312618 BFGS: 198 15:49:28 -1806.854842 0.312842 BFGS: 199 15:49:30 -1806.864707 0.313058 BFGS: 200 15:49:32 -1806.874541 0.313266 BFGS: 201 15:49:34 -1806.884346 0.313465 BFGS: 202 15:49:37 -1806.894120 0.313656 BFGS: 203 15:49:40 -1806.903863 0.313838 BFGS: 204 15:49:42 -1806.913575 0.314012 BFGS: 205 15:49:45 -1806.923256 0.314177 BFGS: 206 15:49:47 -1806.932905 0.314334 BFGS: 207 15:49:49 -1806.942521 0.314482 BFGS: 208 15:49:52 -1806.952105 0.314622 BFGS: 209 15:49:57 -1806.961656 0.314752 BFGS: 210 15:49:59 -1806.971173 0.314874 BFGS: 211 15:50:01 -1806.980656 0.314988 BFGS: 212 15:50:03 -1806.990105 0.315092 BFGS: 213 15:50:05 -1806.999519 0.315187 BFGS: 214 15:50:08 -1807.008899 0.315274 BFGS: 215 15:50:10 -1807.018243 0.315351 BFGS: 216 15:50:13 -1807.027551 0.315419 BFGS: 217 15:50:16 -1807.036822 0.315478 BFGS: 218 15:50:18 -1807.046057 0.315528 BFGS: 219 15:50:21 -1807.055255 0.315568 BFGS: 220 15:50:24 -1807.064416 0.315600 BFGS: 221 15:50:28 -1807.073538 0.315621 BFGS: 222 15:50:31 -1807.082622 0.315634 BFGS: 223 15:50:35 -1807.091668 0.315636 BFGS: 224 15:50:38 -1807.100674 0.315630 BFGS: 225 15:50:39 -1807.109641 0.315613 BFGS: 226 15:50:41 -1807.118567 0.315587 BFGS: 227 15:50:44 -1807.127454 0.315551 BFGS: 228 15:50:46 -1807.136299 0.315505 BFGS: 229 15:50:48 -1807.145103 0.315449 BFGS: 230 15:50:51 -1807.153866 0.315383 BFGS: 231 15:50:53 -1807.162586 0.315307 BFGS: 232 15:50:55 -1807.171264 0.315220 BFGS: 233 15:50:57 -1807.179899 0.315124 BFGS: 234 15:50:59 -1807.188491 0.315017 BFGS: 235 15:51:01 -1807.197038 0.314900 BFGS: 236 15:51:04 -1807.205541 0.314772 BFGS: 237 15:51:08 -1807.214000 0.314634 BFGS: 238 15:51:10 -1807.222414 0.314485 BFGS: 239 15:51:12 -1807.230782 0.314325 BFGS: 240 15:51:14 -1807.239103 0.314154 BFGS: 241 15:51:16 -1807.247379 0.313973 BFGS: 242 15:51:18 -1807.255607 0.313780 BFGS: 243 15:51:20 -1807.263788 0.313577 BFGS: 244 15:51:23 -1807.271922 0.313362 BFGS: 245 15:51:24 -1807.280007 0.313135 BFGS: 246 15:51:26 -1807.288043 0.312898 BFGS: 247 15:51:28 -1807.296031 0.312648 BFGS: 248 15:51:30 -1807.303968 0.312387 BFGS: 249 15:51:32 -1807.311856 0.312115 BFGS: 250 15:51:34 -1807.319693 0.311830 BFGS: 251 15:51:36 -1807.327480 0.311534 BFGS: 252 15:51:37 -1807.335215 0.311225 BFGS: 253 15:51:37 -1807.342898 0.310905 BFGS: 254 15:51:39 -1807.350529 0.310572 BFGS: 255 15:51:41 -1807.358107 0.310226 BFGS: 256 15:51:43 -1807.365632 0.309868 BFGS: 257 15:51:45 -1807.373104 0.309497 BFGS: 258 15:51:47 -1807.380521 0.309114 BFGS: 259 15:51:49 -1807.387884 0.308717 BFGS: 260 15:51:51 -1807.395192 0.308308 BFGS: 261 15:51:53 -1807.402445 0.307885 BFGS: 262 15:51:54 -1807.409641 0.307448 BFGS: 263 15:51:56 -1807.416782 0.306999 BFGS: 264 15:51:58 -1807.423866 0.306535 BFGS: 265 15:51:59 -1807.430893 0.306058 BFGS: 266 15:52:01 -1807.437862 0.305566 BFGS: 267 15:52:02 -1807.444773 0.305061 BFGS: 268 15:52:03 -1807.451625 0.304541 BFGS: 269 15:52:05 -1807.458419 0.304006 BFGS: 270 15:52:10 -1807.465153 0.303457 BFGS: 271 15:52:12 -1807.471828 0.302893 BFGS: 272 15:52:14 -1807.478442 0.302314 BFGS: 273 15:52:16 -1807.484996 0.301720 BFGS: 274 15:52:20 -1807.491489 0.301110 BFGS: 275 15:52:22 -1807.497920 0.300485 BFGS: 276 15:52:23 -1807.504290 0.299843 BFGS: 277 15:52:24 -1807.510597 0.299186 BFGS: 278 15:52:26 -1807.516842 0.298512 BFGS: 279 15:52:27 -1807.523023 0.297821 BFGS: 280 15:52:30 -1807.529141 0.297114 BFGS: 281 15:52:31 -1807.535196 0.296390 BFGS: 282 15:52:33 -1807.541186 0.295648 BFGS: 283 15:52:34 -1807.547111 0.294889 BFGS: 284 15:52:36 -1807.552972 0.294112 BFGS: 285 15:52:38 -1807.558767 0.293317 BFGS: 286 15:52:40 -1807.564496 0.292503 BFGS: 287 15:52:41 -1807.570160 0.291670 BFGS: 288 15:52:42 -1807.575757 0.290819 BFGS: 289 15:52:44 -1807.581287 0.289948 BFGS: 290 15:52:46 -1807.586751 0.289057 BFGS: 291 15:52:49 -1807.592147 0.288146 BFGS: 292 15:52:51 -1807.597475 0.287215 BFGS: 293 15:52:53 -1807.602736 0.286263 BFGS: 294 15:52:54 -1807.607929 0.285290 BFGS: 295 15:52:56 -1807.613053 0.284295 BFGS: 296 15:52:58 -1807.618109 0.283278 BFGS: 297 15:52:59 -1807.623096 0.282238 BFGS: 298 15:53:00 -1807.628014 0.281175 BFGS: 299 15:53:01 -1807.632863 0.280089 BFGS: 300 15:53:03 -1807.637643 0.278979 BFGS: 301 15:53:05 -1807.642353 0.277844 BFGS: 302 15:53:08 -1807.646993 0.276684 BFGS: 303 15:53:10 -1807.651565 0.275498 BFGS: 304 15:53:13 -1807.656066 0.274285 BFGS: 305 15:53:15 -1807.660498 0.273046 BFGS: 306 15:53:18 -1807.664860 0.271779 BFGS: 307 15:53:19 -1807.669153 0.270484 BFGS: 308 15:53:21 -1807.673376 0.269159 BFGS: 309 15:53:24 -1807.677530 0.267804 BFGS: 310 15:53:26 -1807.681615 0.266418 BFGS: 311 15:53:28 -1807.685631 0.265000 BFGS: 312 15:53:29 -1807.689578 0.263550 BFGS: 313 15:53:31 -1807.693457 0.262066 BFGS: 314 15:53:32 -1807.697269 0.260546 BFGS: 315 15:53:35 -1807.701013 0.258991 BFGS: 316 15:53:36 -1807.704690 0.257398 BFGS: 317 15:53:37 -1807.708301 0.255767 BFGS: 318 15:53:39 -1807.711847 0.254095 BFGS: 319 15:53:40 -1807.715329 0.252382 BFGS: 320 15:53:42 -1807.718746 0.250626 BFGS: 321 15:53:43 -1807.722102 0.248824 BFGS: 322 15:53:46 -1807.725396 0.246976 BFGS: 323 15:53:48 -1807.728630 0.245381 BFGS: 324 15:53:51 -1807.731806 0.243805 BFGS: 325 15:53:53 -1807.734925 0.242177 BFGS: 326 15:53:56 -1807.737989 0.240494 BFGS: 327 15:53:59 -1807.741001 0.238752 BFGS: 328 15:54:02 -1807.743962 0.236950 BFGS: 329 15:54:05 -1807.746876 0.235083 BFGS: 330 15:54:07 -1807.749744 0.233147 BFGS: 331 15:54:08 -1807.752571 0.231138 BFGS: 332 15:54:10 -1807.755360 0.229052 BFGS: 333 15:54:11 -1807.758115 0.226883 BFGS: 334 15:54:14 -1807.760840 0.224625 BFGS: 335 15:54:16 -1807.763541 0.222272 BFGS: 336 15:54:18 -1807.766223 0.219817 BFGS: 337 15:54:19 -1807.768892 0.217252 BFGS: 338 15:54:22 -1807.771555 0.214567 BFGS: 339 15:54:25 -1807.774220 0.211752 BFGS: 340 15:54:26 -1807.776897 0.208795 BFGS: 341 15:54:28 -1807.779594 0.205684 BFGS: 342 15:54:32 -1807.782323 0.202401 BFGS: 343 15:54:34 -1807.785098 0.198930 BFGS: 344 15:54:35 -1807.787931 0.195249 BFGS: 345 15:54:37 -1807.790841 0.191333 BFGS: 346 15:54:38 -1807.793846 0.187153 BFGS: 347 15:54:40 -1807.796969 0.182674 BFGS: 348 15:54:42 -1807.800236 0.177850 BFGS: 349 15:54:44 -1807.803679 0.172629 BFGS: 350 15:54:46 -1807.807336 0.166941 BFGS: 351 15:54:48 -1807.811256 0.160694 BFGS: 352 15:54:49 -1807.815500 0.153768 BFGS: 353 15:54:51 -1807.820149 0.145988 BFGS: 354 15:54:53 -1807.825319 0.137098 BFGS: 355 15:54:54 -1807.831183 0.126686 BFGS: 356 15:54:56 -1807.838024 0.114010 BFGS: 357 15:54:58 -1807.846390 0.097651 BFGS: 358 15:55:00 -1807.857667 0.075727 BFGS: 359 15:55:03 -1807.873727 0.026825 BFGS: 360 15:55:05 -1807.878439 0.022522 BFGS: 361 15:55:07 -1807.882113 0.021883 BFGS: 362 15:55:10 -1807.885456 0.021068 BFGS: 363 15:55:11 -1807.888584 0.020163 BFGS: 364 15:55:13 -1807.891534 0.019209 BFGS: 365 15:55:16 -1807.894317 0.018230 BFGS: 366 15:55:18 -1807.896942 0.017240 BFGS: 367 15:55:20 -1807.899410 0.016245 BFGS: 368 15:55:22 -1807.901724 0.015250 BFGS: 369 15:55:24 -1807.903886 0.014258 BFGS: 370 15:55:26 -1807.905897 0.013268 BFGS: 371 15:55:28 -1807.907759 0.012282 BFGS: 372 15:55:30 -1807.909472 0.011301 BFGS: 373 15:55:34 -1807.911038 0.010323 BFGS: 374 15:55:35 -1807.912457 0.009350 BFGS: 375 15:55:37 -1807.913732 0.008380 BFGS: 376 15:55:39 -1807.914863 0.007414 BFGS: 377 15:55:41 -1807.915851 0.006451 BFGS: 378 15:55:43 -1807.916697 0.005491 BFGS: 379 15:55:44 -1807.917403 0.004532 BFGS: 380 15:55:46 -1807.917969 0.003575 BFGS: 381 15:55:48 -1807.918397 0.002616 BFGS: 382 15:55:49 -1807.918687 0.001654 BFGS: 383 15:55:51 -1807.918842 0.000682 BFGS: 384 15:55:53 -1807.918869 0.000078 BFGS: 385 15:55:54 -1807.918869 0.000055 BFGS: 386 15:55:56 -1807.918869 0.000018 BFGS: 387 15:55:58 -1807.918869 0.000031 BFGS: 388 15:56:00 -1807.918869 0.000033 BFGS: 389 15:56:02 -1807.918869 0.000021 BFGS: 390 15:56:04 -1807.918869 0.000006 BFGS: 391 15:56:06 -1807.918869 0.000001 BFGS: 392 15:56:08 -1807.918869 0.000000 BFGS: 393 15:56:10 -1807.918869 0.000000 BFGS: 394 15:56:13 -1807.918869 0.000000 BFGS: 395 15:56:15 -1807.918869 0.000000 Minimization converged after 395 steps. Maximum force component: 4.061533738226343e-09 eV/Angstrom Maximum stress component: 2.0907130774307035e-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 = [[1.06139023e-35 5.24770043e-02 7.44122508e-01] [0.00000000e+00 9.47522996e-01 7.44122508e-01] [6.49393107e-36 5.24770043e-02 2.55877492e-01] [0.00000000e+00 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 1.66133565e-35] [9.47522996e-01 7.44122508e-01 0.00000000e+00] [5.24770043e-02 2.55877492e-01 0.00000000e+00] [9.47522996e-01 2.55877492e-01 0.00000000e+00] [5.14836330e-35 5.52477004e-01 2.44122508e-01] [0.00000000e+00 4.47522996e-01 2.44122508e-01] [2.06935896e-35 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 2.21051866e-37] [4.47522996e-01 2.44122508e-01 0.00000000e+00] [5.52477004e-01 7.55877492e-01 7.92295437e-37] [4.47522996e-01 7.55877492e-01 0.00000000e+00] [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] [6.04857954e-01 7.77422210e-01 4.15275141e-01] [6.04857954e-01 2.22577790e-01 5.84724859e-01] [3.95142046e-01 7.77422210e-01 5.84724859e-01] [4.15275141e-01 3.95142046e-01 2.22577790e-01] [4.15275141e-01 6.04857954e-01 7.77422210e-01] [5.84724859e-01 6.04857954e-01 2.22577790e-01] [5.84724859e-01 3.95142046e-01 7.77422210e-01] [2.22577790e-01 4.15275141e-01 3.95142046e-01] [7.77422210e-01 4.15275141e-01 6.04857954e-01] [2.22577790e-01 5.84724859e-01 6.04857954e-01] [7.77422210e-01 5.84724859e-01 3.95142046e-01] [3.95142046e-01 7.22577790e-01 9.15275141e-01] [6.04857954e-01 2.77422210e-01 9.15275141e-01] [6.04857954e-01 7.22577790e-01 8.47248593e-02] [3.95142046e-01 2.77422210e-01 8.47248593e-02] [4.15275141e-01 8.95142046e-01 7.22577790e-01] [4.15275141e-01 1.04857954e-01 2.77422210e-01] [5.84724859e-01 1.04857954e-01 7.22577790e-01] [5.84724859e-01 8.95142046e-01 2.77422210e-01] [2.22577790e-01 9.15275141e-01 8.95142046e-01] [7.77422210e-01 9.15275141e-01 1.04857954e-01] [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] [5.24678709e-02 1.89337476e-01 8.30752207e-01] [5.24678709e-02 8.10662524e-01 1.69247793e-01] [9.47532129e-01 8.10662524e-01 8.30752207e-01] [9.47532129e-01 1.89337476e-01 1.69247793e-01] [3.30752207e-01 5.52467871e-01 1.89337476e-01] [6.69247793e-01 5.52467871e-01 8.10662524e-01] [3.30752207e-01 4.47532129e-01 8.10662524e-01] [6.69247793e-01 4.47532129e-01 1.89337476e-01] [1.89337476e-01 3.30752207e-01 5.52467871e-01] [8.10662524e-01 6.69247793e-01 5.52467871e-01] [8.10662524e-01 3.30752207e-01 4.47532129e-01] [1.89337476e-01 6.69247793e-01 4.47532129e-01] [5.52467871e-01 6.89337476e-01 8.30752207e-01] [5.52467871e-01 3.10662524e-01 1.69247793e-01] [4.47532129e-01 3.10662524e-01 8.30752207e-01] [4.47532129e-01 6.89337476e-01 1.69247793e-01] [8.30752207e-01 5.24678709e-02 1.89337476e-01] [1.69247793e-01 5.24678709e-02 8.10662524e-01] [8.30752207e-01 9.47532129e-01 8.10662524e-01] [1.69247793e-01 9.47532129e-01 1.89337476e-01] [1.89337476e-01 8.30752207e-01 5.24678709e-02] [8.10662524e-01 1.69247793e-01 5.24678709e-02] [8.10662524e-01 8.30752207e-01 9.47532129e-01] [1.89337476e-01 1.69247793e-01 9.47532129e-01] [5.52467871e-01 1.89337476e-01 3.30752207e-01] [5.52467871e-01 8.10662524e-01 6.69247793e-01] [4.47532129e-01 8.10662524e-01 3.30752207e-01] [4.47532129e-01 1.89337476e-01 6.69247793e-01] [8.30752207e-01 5.52467871e-01 6.89337476e-01] [1.69247793e-01 5.52467871e-01 3.10662524e-01] [8.30752207e-01 4.47532129e-01 3.10662524e-01] [1.69247793e-01 4.47532129e-01 6.89337476e-01] [3.10662524e-01 6.69247793e-01 9.47532129e-01] [6.89337476e-01 3.30752207e-01 9.47532129e-01] [6.89337476e-01 6.69247793e-01 5.24678709e-02] [3.10662524e-01 3.30752207e-01 5.24678709e-02] [9.47532129e-01 3.10662524e-01 6.69247793e-01] [9.47532129e-01 6.89337476e-01 3.30752207e-01] [5.24678709e-02 6.89337476e-01 6.69247793e-01] [5.24678709e-02 3.10662524e-01 3.30752207e-01] [6.69247793e-01 9.47532129e-01 3.10662524e-01] [3.30752207e-01 9.47532129e-01 6.89337476e-01] [6.69247793e-01 5.24678709e-02 6.89337476e-01] [3.30752207e-01 5.24678709e-02 3.10662524e-01] [3.10662524e-01 1.69247793e-01 4.47532129e-01] [6.89337476e-01 8.30752207e-01 4.47532129e-01] [6.89337476e-01 1.69247793e-01 5.52467871e-01] [3.10662524e-01 8.30752207e-01 5.52467871e-01] [9.47532129e-01 8.10662524e-01 1.69247793e-01] [9.47532129e-01 1.89337476e-01 8.30752207e-01] [5.24678709e-02 1.89337476e-01 1.69247793e-01] [5.24678709e-02 8.10662524e-01 8.30752207e-01] [6.69247793e-01 4.47532129e-01 8.10662524e-01] [3.30752207e-01 4.47532129e-01 1.89337476e-01] [6.69247793e-01 5.52467871e-01 1.89337476e-01] [3.30752207e-01 5.52467871e-01 8.10662524e-01] [8.10662524e-01 6.69247793e-01 4.47532129e-01] [1.89337476e-01 3.30752207e-01 4.47532129e-01] [1.89337476e-01 6.69247793e-01 5.52467871e-01] [8.10662524e-01 3.30752207e-01 5.52467871e-01] [4.47532129e-01 3.10662524e-01 1.69247793e-01] [4.47532129e-01 6.89337476e-01 8.30752207e-01] [5.52467871e-01 6.89337476e-01 1.69247793e-01] [5.52467871e-01 3.10662524e-01 8.30752207e-01] [1.69247793e-01 9.47532129e-01 8.10662524e-01] [8.30752207e-01 9.47532129e-01 1.89337476e-01] [1.69247793e-01 5.24678709e-02 1.89337476e-01] [8.30752207e-01 5.24678709e-02 8.10662524e-01] [8.10662524e-01 1.69247793e-01 9.47532129e-01] [1.89337476e-01 8.30752207e-01 9.47532129e-01] [1.89337476e-01 1.69247793e-01 5.24678709e-02] [8.10662524e-01 8.30752207e-01 5.24678709e-02] [4.47532129e-01 8.10662524e-01 6.69247793e-01] [4.47532129e-01 1.89337476e-01 3.30752207e-01] [5.52467871e-01 1.89337476e-01 6.69247793e-01] [5.52467871e-01 8.10662524e-01 3.30752207e-01] [1.69247793e-01 4.47532129e-01 3.10662524e-01] [8.30752207e-01 4.47532129e-01 6.89337476e-01] [1.69247793e-01 5.52467871e-01 6.89337476e-01] [8.30752207e-01 5.52467871e-01 3.10662524e-01]] cellpar = Cell([[13.904186614465061, 8.332250543949455e-37, 0.0], [1.7152557832930878e-37, 13.904186614465061, 0.0], [0.0, 0.0, 13.904186614465061]]) forces = [[-9.14039103e-31 -2.85455210e-09 -5.69639749e-10] [ 3.52144799e-47 2.85455210e-09 -5.69639749e-10] [-3.52144799e-47 -2.85455210e-09 5.69639749e-10] [ 3.52144799e-47 2.85455210e-09 5.69639749e-10] [-5.69639749e-10 -4.57019552e-31 -2.85455210e-09] [-5.69639749e-10 9.14039103e-31 2.85455210e-09] [ 5.69639749e-10 3.41363450e-47 -2.85455210e-09] [ 5.69639749e-10 3.41363450e-47 2.85455210e-09] [-2.85455210e-09 -5.69639749e-10 0.00000000e+00] [ 2.85455210e-09 -5.69639749e-10 9.14039103e-31] [-2.85455210e-09 5.69639749e-10 0.00000000e+00] [ 2.85455210e-09 5.69639749e-10 -4.57019552e-31] [-9.14039103e-31 -2.85455210e-09 -5.69639749e-10] [ 9.14039103e-31 2.85455210e-09 -5.69639749e-10] [-3.52144799e-47 -2.85455210e-09 5.69639749e-10] [ 3.52144799e-47 2.85455210e-09 5.69639749e-10] [-5.69639749e-10 -9.14039103e-31 -2.85455210e-09] [-5.69639749e-10 -3.41363450e-47 2.85455210e-09] [ 5.69639749e-10 3.41363450e-47 -2.85455210e-09] [ 5.69639749e-10 3.41363450e-47 2.85455210e-09] [-2.85455210e-09 -5.69639749e-10 0.00000000e+00] [ 2.85455210e-09 -5.69639749e-10 9.14039103e-31] [-2.85455210e-09 5.69639749e-10 0.00000000e+00] [ 2.85455210e-09 5.69639749e-10 0.00000000e+00] [-9.14039103e-31 -2.85455210e-09 -5.69639749e-10] [ 9.14039103e-31 2.85455210e-09 -5.69639749e-10] [-3.52144799e-47 -2.85455210e-09 5.69639749e-10] [-4.57019552e-31 2.85455210e-09 5.69639749e-10] [-5.69639749e-10 -3.41363450e-47 -2.85455210e-09] [-5.69639749e-10 9.14039103e-31 2.85455210e-09] [ 5.69639749e-10 3.41363450e-47 -2.85455210e-09] [ 5.69639749e-10 3.41363450e-47 2.85455210e-09] [-2.85455210e-09 -5.69639749e-10 0.00000000e+00] [ 2.85455210e-09 -5.69639749e-10 4.57019552e-31] [-2.85455210e-09 5.69639749e-10 0.00000000e+00] [ 2.85455210e-09 5.69639749e-10 0.00000000e+00] [-9.14039103e-31 -2.85455210e-09 -5.69639749e-10] [ 3.52144799e-47 2.85455210e-09 -5.69639749e-10] [-3.52144799e-47 -2.85455210e-09 5.69639749e-10] [ 3.52144799e-47 2.85455210e-09 5.69639749e-10] [-5.69639749e-10 -9.14039103e-31 -2.85455210e-09] [-5.69639749e-10 -3.41363450e-47 2.85455210e-09] [ 5.69639749e-10 3.41363450e-47 -2.85455210e-09] [ 5.69639749e-10 3.41363450e-47 2.85455210e-09] [-2.85455210e-09 -5.69639749e-10 -4.57019552e-31] [ 2.85455210e-09 -5.69639749e-10 -9.14039103e-31] [-2.85455210e-09 5.69639749e-10 0.00000000e+00] [ 2.85455210e-09 5.69639749e-10 0.00000000e+00] [ 1.94053370e-09 4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 -4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 -4.06153374e-09 3.31191035e-09] [-3.31191035e-09 1.94053370e-09 4.06153374e-09] [-3.31191035e-09 -1.94053370e-09 -4.06153374e-09] [ 3.31191035e-09 -1.94053370e-09 4.06153374e-09] [ 3.31191035e-09 1.94053370e-09 -4.06153374e-09] [ 4.06153374e-09 -3.31191035e-09 1.94053370e-09] [-4.06153374e-09 -3.31191035e-09 -1.94053370e-09] [ 4.06153374e-09 3.31191035e-09 -1.94053370e-09] [-4.06153374e-09 3.31191035e-09 1.94053370e-09] [ 1.94053370e-09 4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 -4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 -4.06153374e-09 3.31191035e-09] [-3.31191035e-09 1.94053370e-09 4.06153374e-09] [-3.31191035e-09 -1.94053370e-09 -4.06153374e-09] [ 3.31191035e-09 -1.94053370e-09 4.06153374e-09] [ 3.31191035e-09 1.94053370e-09 -4.06153374e-09] [ 4.06153374e-09 -3.31191035e-09 1.94053370e-09] [-4.06153374e-09 -3.31191035e-09 -1.94053370e-09] [ 4.06153374e-09 3.31191035e-09 -1.94053370e-09] [-4.06153374e-09 3.31191035e-09 1.94053370e-09] [ 1.94053370e-09 4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 -4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 -4.06153374e-09 3.31191035e-09] [-3.31191035e-09 1.94053370e-09 4.06153374e-09] [-3.31191035e-09 -1.94053370e-09 -4.06153374e-09] [ 3.31191035e-09 -1.94053370e-09 4.06153374e-09] [ 3.31191035e-09 1.94053370e-09 -4.06153374e-09] [ 4.06153374e-09 -3.31191035e-09 1.94053370e-09] [-4.06153374e-09 -3.31191035e-09 -1.94053370e-09] [ 4.06153374e-09 3.31191035e-09 -1.94053370e-09] [-4.06153374e-09 3.31191035e-09 1.94053370e-09] [ 1.94053370e-09 4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 -4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 -4.06153374e-09 3.31191035e-09] [-3.31191035e-09 1.94053370e-09 4.06153374e-09] [-3.31191035e-09 -1.94053370e-09 -4.06153374e-09] [ 3.31191035e-09 -1.94053370e-09 4.06153374e-09] [ 3.31191035e-09 1.94053370e-09 -4.06153374e-09] [ 4.06153374e-09 -3.31191035e-09 1.94053370e-09] [-4.06153374e-09 -3.31191035e-09 -1.94053370e-09] [ 4.06153374e-09 3.31191035e-09 -1.94053370e-09] [-4.06153374e-09 3.31191035e-09 1.94053370e-09] [-1.94053370e-09 -4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 -4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 4.06153374e-09 -3.31191035e-09] [ 3.31191035e-09 -1.94053370e-09 -4.06153374e-09] [ 3.31191035e-09 1.94053370e-09 4.06153374e-09] [-3.31191035e-09 1.94053370e-09 -4.06153374e-09] [-3.31191035e-09 -1.94053370e-09 4.06153374e-09] [-4.06153374e-09 3.31191035e-09 -1.94053370e-09] [ 4.06153374e-09 3.31191035e-09 1.94053370e-09] [-4.06153374e-09 -3.31191035e-09 1.94053370e-09] [ 4.06153374e-09 -3.31191035e-09 -1.94053370e-09] [-1.94053370e-09 -4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 -4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 4.06153374e-09 -3.31191035e-09] [ 3.31191035e-09 -1.94053370e-09 -4.06153374e-09] [ 3.31191035e-09 1.94053370e-09 4.06153374e-09] [-3.31191035e-09 1.94053370e-09 -4.06153374e-09] [-3.31191035e-09 -1.94053370e-09 4.06153374e-09] [-4.06153374e-09 3.31191035e-09 -1.94053370e-09] [ 4.06153374e-09 3.31191035e-09 1.94053370e-09] [-4.06153374e-09 -3.31191035e-09 1.94053370e-09] [ 4.06153374e-09 -3.31191035e-09 -1.94053370e-09] [-1.94053370e-09 -4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 -4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 4.06153374e-09 -3.31191035e-09] [ 3.31191035e-09 -1.94053370e-09 -4.06153374e-09] [ 3.31191035e-09 1.94053370e-09 4.06153374e-09] [-3.31191035e-09 1.94053370e-09 -4.06153374e-09] [-3.31191035e-09 -1.94053370e-09 4.06153374e-09] [-4.06153374e-09 3.31191035e-09 -1.94053370e-09] [ 4.06153374e-09 3.31191035e-09 1.94053370e-09] [-4.06153374e-09 -3.31191035e-09 1.94053370e-09] [ 4.06153374e-09 -3.31191035e-09 -1.94053370e-09] [-1.94053370e-09 -4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 4.06153374e-09 3.31191035e-09] [ 1.94053370e-09 -4.06153374e-09 -3.31191035e-09] [-1.94053370e-09 4.06153374e-09 -3.31191035e-09] [ 3.31191035e-09 -1.94053370e-09 -4.06153374e-09] [ 3.31191035e-09 1.94053370e-09 4.06153374e-09] [-3.31191035e-09 1.94053370e-09 -4.06153374e-09] [-3.31191035e-09 -1.94053370e-09 4.06153374e-09] [-4.06153374e-09 3.31191035e-09 -1.94053370e-09] [ 4.06153374e-09 3.31191035e-09 1.94053370e-09] [-4.06153374e-09 -3.31191035e-09 1.94053370e-09] [ 4.06153374e-09 -3.31191035e-09 -1.94053370e-09] [ 1.14153004e-10 5.77738232e-10 5.14726483e-10] [-1.14153004e-10 -5.77738232e-10 5.14726483e-10] [-1.14153004e-10 5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 -5.77738232e-10 -5.14726483e-10] [ 5.14726483e-10 1.14153004e-10 5.77738232e-10] [ 5.14726483e-10 -1.14153004e-10 -5.77738232e-10] [-5.14726483e-10 -1.14153004e-10 5.77738232e-10] [-5.14726483e-10 1.14153004e-10 -5.77738232e-10] [ 5.77738232e-10 5.14726483e-10 1.14153004e-10] [-5.77738232e-10 5.14726483e-10 -1.14153004e-10] [ 5.77738232e-10 -5.14726483e-10 -1.14153004e-10] [-5.77738232e-10 -5.14726483e-10 1.14153004e-10] [ 1.14153004e-10 5.77738232e-10 5.14726483e-10] [-1.14153004e-10 -5.77738232e-10 5.14726483e-10] [-1.14153004e-10 5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 -5.77738232e-10 -5.14726483e-10] [ 5.14726483e-10 1.14153004e-10 5.77738232e-10] [ 5.14726483e-10 -1.14153004e-10 -5.77738232e-10] [-5.14726483e-10 -1.14153004e-10 5.77738232e-10] [-5.14726483e-10 1.14153004e-10 -5.77738232e-10] [ 5.77738232e-10 5.14726483e-10 1.14153004e-10] [-5.77738232e-10 5.14726483e-10 -1.14153004e-10] [ 5.77738232e-10 -5.14726483e-10 -1.14153004e-10] [-5.77738232e-10 -5.14726483e-10 1.14153004e-10] [ 1.14153004e-10 5.77738232e-10 5.14726483e-10] [-1.14153004e-10 -5.77738232e-10 5.14726483e-10] [-1.14153004e-10 5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 -5.77738232e-10 -5.14726483e-10] [ 5.14726483e-10 1.14153004e-10 5.77738232e-10] [ 5.14726483e-10 -1.14153004e-10 -5.77738232e-10] [-5.14726483e-10 -1.14153004e-10 5.77738232e-10] [-5.14726483e-10 1.14153004e-10 -5.77738232e-10] [ 5.77738232e-10 5.14726483e-10 1.14153004e-10] [-5.77738232e-10 5.14726483e-10 -1.14153004e-10] [ 5.77738232e-10 -5.14726483e-10 -1.14153004e-10] [-5.77738232e-10 -5.14726483e-10 1.14153004e-10] [ 1.14153004e-10 5.77738232e-10 5.14726483e-10] [-1.14153004e-10 -5.77738232e-10 5.14726483e-10] [-1.14153004e-10 5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 -5.77738232e-10 -5.14726483e-10] [ 5.14726483e-10 1.14153004e-10 5.77738232e-10] [ 5.14726483e-10 -1.14153004e-10 -5.77738232e-10] [-5.14726483e-10 -1.14153004e-10 5.77738232e-10] [-5.14726483e-10 1.14153004e-10 -5.77738232e-10] [ 5.77738232e-10 5.14726483e-10 1.14153004e-10] [-5.77738232e-10 5.14726483e-10 -1.14153004e-10] [ 5.77738232e-10 -5.14726483e-10 -1.14153004e-10] [-5.77738232e-10 -5.14726483e-10 1.14153004e-10] [-1.14153004e-10 -5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 -5.77738232e-10 5.14726483e-10] [-1.14153004e-10 5.77738232e-10 5.14726483e-10] [-5.14726483e-10 -1.14153004e-10 -5.77738232e-10] [-5.14726483e-10 1.14153004e-10 5.77738232e-10] [ 5.14726483e-10 1.14153004e-10 -5.77738232e-10] [ 5.14726483e-10 -1.14153004e-10 5.77738232e-10] [-5.77738232e-10 -5.14726483e-10 -1.14153004e-10] [ 5.77738232e-10 -5.14726483e-10 1.14153004e-10] [-5.77738232e-10 5.14726483e-10 1.14153004e-10] [ 5.77738232e-10 5.14726483e-10 -1.14153004e-10] [-1.14153004e-10 -5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 -5.77738232e-10 5.14726483e-10] [-1.14153004e-10 5.77738232e-10 5.14726483e-10] [-5.14726483e-10 -1.14153004e-10 -5.77738232e-10] [-5.14726483e-10 1.14153004e-10 5.77738232e-10] [ 5.14726483e-10 1.14153004e-10 -5.77738232e-10] [ 5.14726483e-10 -1.14153004e-10 5.77738232e-10] [-5.77738232e-10 -5.14726483e-10 -1.14153004e-10] [ 5.77738232e-10 -5.14726483e-10 1.14153004e-10] [-5.77738232e-10 5.14726483e-10 1.14153004e-10] [ 5.77738232e-10 5.14726483e-10 -1.14153004e-10] [-1.14153004e-10 -5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 -5.77738232e-10 5.14726483e-10] [-1.14153004e-10 5.77738232e-10 5.14726483e-10] [-5.14726483e-10 -1.14153004e-10 -5.77738232e-10] [-5.14726483e-10 1.14153004e-10 5.77738232e-10] [ 5.14726483e-10 1.14153004e-10 -5.77738232e-10] [ 5.14726483e-10 -1.14153004e-10 5.77738232e-10] [-5.77738232e-10 -5.14726483e-10 -1.14153004e-10] [ 5.77738232e-10 -5.14726483e-10 1.14153004e-10] [-5.77738232e-10 5.14726483e-10 1.14153004e-10] [ 5.77738232e-10 5.14726483e-10 -1.14153004e-10] [-1.14153004e-10 -5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 5.77738232e-10 -5.14726483e-10] [ 1.14153004e-10 -5.77738232e-10 5.14726483e-10] [-1.14153004e-10 5.77738232e-10 5.14726483e-10] [-5.14726483e-10 -1.14153004e-10 -5.77738232e-10] [-5.14726483e-10 1.14153004e-10 5.77738232e-10] [ 5.14726483e-10 1.14153004e-10 -5.77738232e-10] [ 5.14726483e-10 -1.14153004e-10 5.77738232e-10] [-5.77738232e-10 -5.14726483e-10 -1.14153004e-10] [ 5.77738232e-10 -5.14726483e-10 1.14153004e-10] [-5.77738232e-10 5.14726483e-10 1.14153004e-10] [ 5.77738232e-10 5.14726483e-10 -1.14153004e-10]] stress = [2.09071308e-10 2.09071308e-10 2.09071308e-10 0.00000000e+00 0.00000000e+00 6.80076874e-34] energy per atom = -7.435319032807288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0