element(s): ['C', 'O'] AFLOW prototype label: AB2_tI12_122_a_d Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9654', '1.5127099', '0.8349341'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.8349341 0.25 0.125 ]] spacegroup = 122 cell = [[3.9654, 0, 0], [0, 3.9654, 0], [0, 0, 5.9985]] ========================================= Step Time Energy fmax BFGS: 0 15:41:02 -59.128308 30.796960 BFGS: 1 15:41:02 -68.596962 10.538959 BFGS: 2 15:41:02 -70.215215 3.344046 BFGS: 3 15:41:02 -70.492141 1.791706 BFGS: 4 15:41:02 -70.595567 1.471010 BFGS: 5 15:41:02 -70.485601 6.254740 BFGS: 6 15:41:02 -70.658755 1.477581 BFGS: 7 15:41:02 -70.710530 1.474595 BFGS: 8 15:41:02 -70.780218 0.795668 BFGS: 9 15:41:02 -70.841504 0.816143 BFGS: 10 15:41:03 -70.886751 3.175858 BFGS: 11 15:41:03 -70.944413 3.060554 BFGS: 12 15:41:03 -70.998871 2.945212 BFGS: 13 15:41:03 -71.050214 2.829323 BFGS: 14 15:41:03 -71.098519 2.762335 BFGS: 15 15:41:03 -71.143376 2.626103 BFGS: 16 15:41:03 -71.185376 2.489210 BFGS: 17 15:41:03 -71.232086 0.533433 BFGS: 18 15:41:03 -71.256564 2.317235 BFGS: 19 15:41:03 -71.288060 2.230182 BFGS: 20 15:41:03 -71.316921 2.149396 BFGS: 21 15:41:03 -71.343343 2.074045 BFGS: 22 15:41:03 -71.367557 2.003147 BFGS: 23 15:41:03 -71.389843 1.935473 BFGS: 24 15:41:03 -71.410546 1.869376 BFGS: 25 15:41:03 -71.438758 0.372921 BFGS: 26 15:41:03 -71.445221 1.784242 BFGS: 27 15:41:03 -71.461539 1.741004 BFGS: 28 15:41:03 -71.486232 0.473581 BFGS: 29 15:41:03 -71.500861 0.488226 BFGS: 30 15:41:04 -71.516203 0.490695 BFGS: 31 15:41:04 -71.532056 0.481468 BFGS: 32 15:41:04 -71.549336 0.462978 BFGS: 33 15:41:04 -71.567600 1.627201 BFGS: 34 15:41:04 -71.585043 1.466153 BFGS: 35 15:41:04 -71.596468 1.290362 BFGS: 36 15:41:04 -71.600460 1.179564 BFGS: 37 15:41:04 -71.601485 1.164783 BFGS: 38 15:41:04 -71.602215 1.177216 BFGS: 39 15:41:04 -71.602994 1.198421 BFGS: 40 15:41:04 -71.605204 1.251648 BFGS: 41 15:41:04 -71.585023 2.692431 BFGS: 42 15:41:04 -71.608481 1.253559 BFGS: 43 15:41:04 -71.609624 0.109042 BFGS: 44 15:41:04 -71.613122 0.112405 BFGS: 45 15:41:04 -71.613563 0.139566 BFGS: 46 15:41:04 -71.613581 0.136527 BFGS: 47 15:41:04 -71.609476 1.132509 BFGS: 48 15:41:04 -71.613642 0.122813 BFGS: 49 15:41:05 -71.613490 1.162825 BFGS: 50 15:41:05 -71.613647 0.121579 BFGS: 51 15:41:05 -71.613651 0.120540 BFGS: 52 15:41:05 -71.609742 1.139410 BFGS: 53 15:41:05 -71.613448 1.162642 BFGS: 54 15:41:05 -70.541473 5.601205 BFGS: 55 15:41:05 -71.486832 5.206123 BFGS: 56 15:41:05 -71.481874 1.846717 BFGS: 57 15:41:05 -71.538795 1.420087 BFGS: 58 15:41:05 -71.412954 6.374438 BFGS: 59 15:41:05 -71.566218 1.229979 BFGS: 60 15:41:05 -71.583532 1.150465 BFGS: 61 15:41:05 -70.562020 5.834933 BFGS: 62 15:41:05 -71.612548 0.240658 BFGS: 63 15:41:05 -71.611172 1.170598 BFGS: 64 15:41:05 -71.612992 0.204215 BFGS: 65 15:41:05 -71.613193 0.180294 BFGS: 66 15:41:05 -71.611100 1.166007 BFGS: 67 15:41:05 -71.613329 0.162532 BFGS: 68 15:41:06 -71.613421 0.149002 BFGS: 69 15:41:06 -71.608858 1.142848 BFGS: 70 15:41:06 -71.613533 0.132384 BFGS: 71 15:41:06 -71.613612 0.118841 BFGS: 72 15:41:06 -71.608337 1.130531 BFGS: 73 15:41:06 -71.613530 1.169547 BFGS: 74 15:41:06 -71.361986 6.422219 BFGS: 75 15:41:06 -71.597155 2.960005 BFGS: 76 15:41:06 -71.573872 1.047297 BFGS: 77 15:41:06 -71.586909 1.046217 BFGS: 78 15:41:06 -71.494415 4.993760 BFGS: 79 15:41:06 -71.598287 1.080896 BFGS: 80 15:41:06 -71.608061 1.134646 BFGS: 81 15:41:06 -71.376120 6.338736 BFGS: 82 15:41:06 -71.612815 0.221618 BFGS: 83 15:41:06 -71.613257 0.172175 BFGS: 84 15:41:06 -71.608143 1.135134 BFGS: 85 15:41:06 -71.613443 0.147281 BFGS: 86 15:41:07 -71.613562 0.128440 BFGS: 87 15:41:07 -71.608330 1.133403 BFGS: 88 15:41:07 -71.613643 0.113432 BFGS: 89 15:41:07 -71.613326 1.168067 BFGS: 90 15:41:07 -71.613650 0.112414 BFGS: 91 15:41:07 -71.613655 0.111392 BFGS: 92 15:41:07 -71.611124 1.135319 BFGS: 93 15:41:07 -71.613509 1.167113 BFGS: 94 15:41:07 -71.557295 3.537319 BFGS: 95 15:41:07 -71.612616 0.184750 BFGS: 96 15:41:07 -71.613087 0.163459 BFGS: 97 15:41:07 -71.611035 1.128412 BFGS: 98 15:41:07 -71.613324 0.150862 BFGS: 99 15:41:07 -71.613456 0.141905 BFGS: 100 15:41:07 -71.611263 1.128483 BFGS: 101 15:41:07 -71.613535 0.135785 BFGS: 102 15:41:07 -71.613587 0.130772 BFGS: 103 15:41:07 -71.611314 1.128552 BFGS: 104 15:41:08 -71.613622 0.126511 BFGS: 105 15:41:08 -71.613649 0.122371 BFGS: 106 15:41:08 -71.611251 1.129247 BFGS: 107 15:41:08 -71.613626 1.161000 BFGS: 108 15:41:08 -71.542274 3.770581 BFGS: 109 15:41:08 -71.612474 0.204140 BFGS: 110 15:41:08 -71.613010 0.179618 BFGS: 111 15:41:08 -71.611272 1.125444 BFGS: 112 15:41:08 -71.613255 0.165876 BFGS: 113 15:41:08 -71.613393 0.156081 BFGS: 114 15:41:08 -71.611434 1.126374 BFGS: 115 15:41:08 -71.613477 0.149052 BFGS: 116 15:41:08 -71.613532 0.143398 BFGS: 117 15:41:08 -71.611319 1.125746 BFGS: 118 15:41:08 -71.613574 0.138341 BFGS: 119 15:41:08 -71.613604 0.133937 BFGS: 120 15:41:08 -71.610933 1.123797 BFGS: 121 15:41:08 -71.613633 0.128827 BFGS: 122 15:41:09 -71.613654 0.121779 BFGS: 123 15:41:09 -71.611272 1.131674 BFGS: 124 15:41:09 -71.613482 1.155981 BFGS: 125 15:41:09 -71.507757 4.453336 BFGS: 126 15:41:09 -71.612255 0.248686 BFGS: 127 15:41:09 -71.612830 0.212835 BFGS: 128 15:41:09 -71.610093 1.117185 BFGS: 129 15:41:09 -71.613142 0.188818 BFGS: 130 15:41:09 -71.613324 0.171816 BFGS: 131 15:41:09 -71.610084 1.116981 BFGS: 132 15:41:09 -71.613440 0.158951 BFGS: 133 15:41:09 -71.613518 0.148785 BFGS: 134 15:41:09 -71.609880 1.116572 BFGS: 135 15:41:09 -71.613578 0.139661 BFGS: 136 15:41:09 -71.613622 0.131660 BFGS: 137 15:41:09 -71.609699 1.118165 BFGS: 138 15:41:09 -71.613595 1.156396 BFGS: 139 15:41:09 -71.434422 5.803197 BFGS: 140 15:41:09 -71.609199 1.166559 BFGS: 141 15:41:09 -71.611402 0.283662 BFGS: 142 15:41:10 -71.611966 0.253617 BFGS: 143 15:41:10 -71.608093 1.108013 BFGS: 144 15:41:10 -71.612360 0.202381 BFGS: 145 15:41:10 -71.612577 0.175454 BFGS: 146 15:41:10 -71.605263 1.101797 BFGS: 147 15:41:10 -71.612793 0.147810 BFGS: 148 15:41:10 -71.612636 1.148198 BFGS: 149 15:41:10 -71.612821 0.146434 BFGS: 150 15:41:10 -71.612841 0.144025 BFGS: 151 15:41:10 -71.605883 1.103937 BFGS: 152 15:41:10 -71.612790 0.164206 BFGS: 153 15:41:10 -71.612693 1.148528 BFGS: 154 15:41:10 -71.612555 0.199714 BFGS: 155 15:41:10 -71.612646 0.184915 BFGS: 156 15:41:10 -71.609140 1.140708 BFGS: 157 15:41:10 -71.612781 0.165778 BFGS: 158 15:41:10 -71.612882 0.150175 BFGS: 159 15:41:10 -71.606963 1.111829 BFGS: 160 15:41:10 -71.612988 0.130415 BFGS: 161 15:41:10 -71.612406 1.146118 BFGS: 162 15:41:11 -71.612994 1.150023 BFGS: 163 15:41:11 -69.933703 3.855622 BFGS: 164 15:41:11 -71.172967 7.725139 BFGS: 165 15:41:11 -71.537429 1.487876 BFGS: 166 15:41:11 -71.574596 1.316859 BFGS: 167 15:41:11 -71.327464 7.260318 BFGS: 168 15:41:11 -71.596640 1.256630 BFGS: 169 15:41:11 -71.610893 0.090117 BFGS: 170 15:41:11 -71.611457 0.105520 BFGS: 171 15:41:11 -71.612667 0.166557 BFGS: 172 15:41:11 -71.612874 0.150235 BFGS: 173 15:41:11 -71.608125 1.108986 BFGS: 174 15:41:11 -71.612967 0.137624 BFGS: 175 15:41:11 -71.612763 1.148410 BFGS: 176 15:41:11 -71.612975 0.136839 BFGS: 177 15:41:11 -71.612981 0.135586 BFGS: 178 15:41:11 -71.608090 1.114133 BFGS: 179 15:41:11 -71.612700 1.147903 BFGS: 180 15:41:11 -69.793961 4.069560 BFGS: 181 15:41:12 -70.931229 7.435303 BFGS: 182 15:41:12 -71.572849 3.068594 BFGS: 183 15:41:12 -71.531071 1.532913 BFGS: 184 15:41:12 -71.568080 1.379131 BFGS: 185 15:41:12 -71.184918 7.761154 BFGS: 186 15:41:12 -71.595630 1.327798 BFGS: 187 15:41:12 -71.607198 0.175645 BFGS: 188 15:41:12 -71.607965 0.183076 BFGS: 189 15:41:12 -71.612020 0.249235 BFGS: 190 15:41:12 -71.612551 0.204214 BFGS: 191 15:41:12 -71.607509 1.104671 BFGS: 192 15:41:12 -71.612772 0.170661 BFGS: 193 15:41:12 -71.612908 0.148867 BFGS: 194 15:41:12 -71.607030 1.112231 BFGS: 195 15:41:12 -71.612978 1.150018 BFGS: 196 15:41:12 -69.835211 3.998113 BFGS: 197 15:41:12 -70.786227 6.631055 BFGS: 198 15:41:12 -71.343056 6.393839 BFGS: 199 15:41:12 -71.541626 1.553880 BFGS: 200 15:41:12 -71.524760 3.467114 BFGS: 201 15:41:12 -71.551445 1.516585 BFGS: 202 15:41:13 -71.570569 1.517462 BFGS: 203 15:41:13 -69.906495 4.561197 BFGS: 204 15:41:13 -71.076590 5.549000 BFGS: 205 15:41:13 -70.397569 6.605313 BFGS: 206 15:41:13 -71.414616 2.218749 BFGS: 207 15:41:13 -71.526253 3.396583 BFGS: 208 15:41:13 -71.502198 1.685995 BFGS: 209 15:41:13 -71.539288 1.542234 BFGS: 210 15:41:13 -70.625283 2.762652 BFGS: 211 15:41:13 -71.316898 5.738065 BFGS: 212 15:41:13 -70.969295 4.459783 BFGS: 213 15:41:13 -71.397617 2.320760 BFGS: 214 15:41:13 -71.480461 4.200191 BFGS: 215 15:41:13 -71.492367 1.737800 BFGS: 216 15:41:13 -71.533293 1.560640 BFGS: 217 15:41:13 -70.720389 2.993086 BFGS: 218 15:41:13 -71.417839 5.004081 BFGS: 219 15:41:13 -70.649733 5.706084 BFGS: 220 15:41:13 -71.370244 2.483725 BFGS: 221 15:41:13 -71.524848 3.360747 BFGS: 222 15:41:14 -71.487799 1.761893 BFGS: 223 15:41:14 -71.531053 1.570005 BFGS: 224 15:41:14 -70.744963 3.079586 BFGS: 225 15:41:14 -71.438291 4.750903 BFGS: 226 15:41:14 -70.399861 6.585248 BFGS: 227 15:41:14 -71.361208 2.533232 BFGS: 228 15:41:14 -71.543268 2.902335 BFGS: 229 15:41:14 -71.488328 1.757420 BFGS: 230 15:41:14 -71.531436 1.572323 BFGS: 231 15:41:14 -70.721456 2.934745 BFGS: 232 15:41:14 -71.404289 5.080822 BFGS: 233 15:41:14 -70.746819 5.334646 BFGS: 234 15:41:14 -71.374551 2.449200 BFGS: 235 15:41:14 -71.507909 3.637946 BFGS: 236 15:41:14 -71.485875 1.769649 BFGS: 237 15:41:14 -71.529110 1.581354 BFGS: 238 15:41:14 -70.736753 2.977103 BFGS: 239 15:41:14 -71.417172 4.931414 BFGS: 240 15:41:14 -70.644826 5.711067 BFGS: 241 15:41:14 -71.368472 2.481708 BFGS: 242 15:41:14 -71.517041 3.428766 BFGS: 243 15:41:15 -71.484820 1.774055 BFGS: 244 15:41:15 -71.528407 1.586005 BFGS: 245 15:41:15 -70.732286 2.930003 BFGS: 246 15:41:15 -71.406007 5.017071 BFGS: 247 15:41:15 -70.730447 5.388622 BFGS: 248 15:41:15 -71.372601 2.453065 BFGS: 249 15:41:15 -71.504610 3.644985 BFGS: 250 15:41:15 -71.484074 1.776794 BFGS: 251 15:41:15 -71.527549 1.590858 BFGS: 252 15:41:15 -70.728277 2.889589 BFGS: 253 15:41:15 -71.396035 5.085443 BFGS: 254 15:41:15 -70.790171 5.156696 BFGS: 255 15:41:15 -71.376128 2.428125 BFGS: 256 15:41:15 -71.494109 3.810613 BFGS: 257 15:41:15 -71.483710 1.777491 BFGS: 258 15:41:15 -71.526994 1.594751 BFGS: 259 15:41:15 -70.720706 2.839398 BFGS: 260 15:41:15 -71.381881 5.181450 BFGS: 261 15:41:15 -70.856538 4.892988 BFGS: 262 15:41:15 -71.381081 2.394659 BFGS: 263 15:41:15 -71.481414 4.001222 BFGS: 264 15:41:16 -71.483914 1.775195 BFGS: 265 15:41:16 -71.526810 1.597572 BFGS: 266 15:41:16 -70.707879 2.778888 BFGS: 267 15:41:16 -71.361528 5.307025 BFGS: 268 15:41:16 -70.923880 4.617520 BFGS: 269 15:41:16 -71.387556 2.351959 BFGS: 270 15:41:16 -71.466658 4.206847 BFGS: 271 15:41:16 -71.484879 1.768990 BFGS: 272 15:41:16 -71.527148 1.599069 BFGS: 273 15:41:16 -70.686883 2.712233 BFGS: 274 15:41:16 -71.331860 5.454653 BFGS: 275 15:41:16 -70.981914 4.372170 BFGS: 276 15:41:16 -71.395093 2.302666 BFGS: 277 15:41:16 -71.451118 4.402842 BFGS: 278 15:41:16 -71.486617 1.759015 BFGS: 279 15:41:16 -71.528051 1.599395 BFGS: 280 15:41:16 -70.655433 2.660981 BFGS: 281 15:41:16 -71.292396 5.580809 BFGS: 282 15:41:16 -71.008196 4.256536 BFGS: 283 15:41:16 -71.401166 2.262163 BFGS: 284 15:41:16 -71.440093 4.523087 BFGS: 285 15:41:17 -71.488276 1.749792 BFGS: 286 15:41:17 -71.528961 1.600048 BFGS: 287 15:41:17 -70.620903 2.654824 BFGS: 288 15:41:17 -71.254946 5.624909 BFGS: 289 15:41:17 -70.984468 4.354243 BFGS: 290 15:41:17 -71.402235 2.252212 BFGS: 291 15:41:17 -71.439943 4.504152 BFGS: 292 15:41:17 -71.488326 1.748787 BFGS: 293 15:41:18 -71.528793 1.603155 BFGS: 294 15:41:18 -70.604959 2.664259 BFGS: 295 15:41:18 -71.237794 5.610570 BFGS: 296 15:41:18 -70.955665 4.471784 BFGS: 297 15:41:18 -71.401115 2.255613 BFGS: 298 15:41:18 -71.441947 4.458129 BFGS: 299 15:41:19 -71.487572 1.751743 BFGS: 300 15:41:19 -71.528113 1.607302 BFGS: 301 15:41:19 -70.599408 2.667410 BFGS: 302 15:41:19 -71.229762 5.587234 BFGS: 303 15:41:19 -70.939607 4.534905 BFGS: 304 15:41:19 -71.400420 2.256393 BFGS: 305 15:41:19 -71.441714 4.439837 BFGS: 306 15:41:19 -71.486940 1.754080 BFGS: 307 15:41:20 -71.527537 1.611219 BFGS: 308 15:41:20 -70.591692 2.675942 BFGS: 309 15:41:20 -71.220569 5.560040 BFGS: 310 15:41:20 -70.915516 4.630327 BFGS: 311 15:41:20 -71.399300 2.259732 BFGS: 312 15:41:20 -71.442844 4.404336 BFGS: 313 15:41:20 -71.486167 1.757074 BFGS: 314 15:41:20 -71.526853 1.615322 BFGS: 315 15:41:20 -70.585944 2.683479 BFGS: 316 15:41:20 -71.213206 5.530974 BFGS: 317 15:41:20 -70.892965 4.718323 BFGS: 318 15:41:21 -71.398273 2.262472 BFGS: 319 15:41:21 -71.443611 4.373255 BFGS: 320 15:41:21 -71.485421 1.759908 BFGS: 321 15:41:21 -71.526189 1.619365 BFGS: 322 15:41:21 -70.579583 2.693888 BFGS: 323 15:41:21 -71.205823 5.499394 BFGS: 324 15:41:21 -70.865544 4.824745 BFGS: 325 15:41:21 -71.397050 2.266361 BFGS: 326 15:41:21 -71.445060 4.333219 BFGS: 327 15:41:21 -71.484612 1.763013 BFGS: 328 15:41:21 -71.525472 1.623481 BFGS: 329 15:41:22 -70.574065 2.704179 BFGS: 330 15:41:22 -71.199321 5.466834 BFGS: 331 15:41:22 -70.837616 4.931746 BFGS: 332 15:41:22 -71.395881 2.269891 BFGS: 333 15:41:22 -71.446419 4.293986 BFGS: 334 15:41:22 -71.483821 1.766005 BFGS: 335 15:41:22 -71.524764 1.627559 BFGS: 336 15:41:22 -70.568090 2.716832 BFGS: 337 15:41:22 -71.192881 5.432476 BFGS: 338 15:41:22 -70.804840 5.056202 BFGS: 339 15:41:22 -71.394591 2.274101 BFGS: 340 15:41:22 -71.448319 4.247169 BFGS: 341 15:41:22 -71.482997 1.769124 BFGS: 342 15:41:22 -71.524024 1.631678 BFGS: 343 15:41:22 -70.562508 2.729842 BFGS: 344 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9782 15:49:12 -71.607830 0.222965 BFGS: 9783 15:49:12 -71.599691 1.093367 BFGS: 9784 15:49:12 -71.608759 0.149728 BFGS: 9785 15:49:12 -71.607698 1.142874 BFGS: 9786 15:49:12 -71.608850 0.142301 BFGS: 9787 15:49:12 -71.608918 0.135586 BFGS: 9788 15:49:12 -71.601460 1.103006 BFGS: 9789 15:49:12 -71.607611 1.142254 BFGS: 9790 15:49:12 -71.452298 5.455452 BFGS: 9791 15:49:12 -71.607220 0.265404 BFGS: 9792 15:49:12 -71.608128 0.200094 BFGS: 9793 15:49:12 -71.599668 1.093230 BFGS: 9794 15:49:13 -71.608891 0.138473 BFGS: 9795 15:49:13 -71.607331 1.140303 BFGS: 9796 15:49:13 -71.608811 1.150818 BFGS: 9797 15:49:13 -71.445981 5.529891 BFGS: 9798 15:49:13 -71.606785 0.293004 BFGS: 9799 15:49:13 -71.607830 0.222953 BFGS: 9800 15:49:13 -71.599691 1.093364 BFGS: 9801 15:49:13 -71.608759 0.149718 BFGS: 9802 15:49:13 -71.607698 1.142870 BFGS: 9803 15:49:13 -71.608850 0.142291 BFGS: 9804 15:49:13 -71.608918 0.135571 BFGS: 9805 15:49:13 -71.601465 1.103032 BFGS: 9806 15:49:13 -71.607611 1.142258 BFGS: 9807 15:49:13 -71.452314 5.455237 BFGS: 9808 15:49:13 -71.607220 0.265404 BFGS: 9809 15:49:13 -71.608128 0.200096 BFGS: 9810 15:49:13 -71.599667 1.093228 BFGS: 9811 15:49:13 -71.608891 0.138469 BFGS: 9812 15:49:13 -71.607331 1.140301 BFGS: 9813 15:49:13 -71.608811 1.150816 BFGS: 9814 15:49:14 -71.446001 5.529635 BFGS: 9815 15:49:14 -71.606785 0.292988 BFGS: 9816 15:49:14 -71.607830 0.222941 BFGS: 9817 15:49:14 -71.599690 1.093361 BFGS: 9818 15:49:14 -71.608759 0.149708 BFGS: 9819 15:49:14 -71.607697 1.142867 BFGS: 9820 15:49:14 -71.608850 0.142280 BFGS: 9821 15:49:14 -71.608918 0.135556 BFGS: 9822 15:49:14 -71.601470 1.103058 BFGS: 9823 15:49:14 -71.607612 1.142261 BFGS: 9824 15:49:14 -71.452330 5.455022 BFGS: 9825 15:49:14 -71.607220 0.265405 BFGS: 9826 15:49:14 -71.608128 0.200097 BFGS: 9827 15:49:14 -71.599667 1.093225 BFGS: 9828 15:49:14 -71.608892 0.138465 BFGS: 9829 15:49:14 -71.607331 1.140299 BFGS: 9830 15:49:14 -71.608811 1.150815 BFGS: 9831 15:49:14 -71.446022 5.529380 BFGS: 9832 15:49:14 -71.606785 0.292973 BFGS: 9833 15:49:14 -71.607831 0.222930 BFGS: 9834 15:49:15 -71.599690 1.093359 BFGS: 9835 15:49:15 -71.608759 0.149698 BFGS: 9836 15:49:15 -71.607697 1.142863 BFGS: 9837 15:49:15 -71.608850 0.142270 BFGS: 9838 15:49:15 -71.608918 0.135541 BFGS: 9839 15:49:15 -71.601475 1.103084 BFGS: 9840 15:49:15 -71.607612 1.142265 BFGS: 9841 15:49:15 -71.452347 5.454808 BFGS: 9842 15:49:15 -71.607220 0.265406 BFGS: 9843 15:49:15 -71.608128 0.200099 BFGS: 9844 15:49:15 -71.599667 1.093222 BFGS: 9845 15:49:15 -71.608892 0.138462 BFGS: 9846 15:49:15 -71.607331 1.140297 BFGS: 9847 15:49:15 -71.608811 1.150814 BFGS: 9848 15:49:15 -71.446042 5.529125 BFGS: 9849 15:49:15 -71.606785 0.292957 BFGS: 9850 15:49:15 -71.607831 0.222918 BFGS: 9851 15:49:15 -71.599690 1.093356 BFGS: 9852 15:49:15 -71.608759 0.149689 BFGS: 9853 15:49:15 -71.607696 1.142859 BFGS: 9854 15:49:16 -71.608850 0.142260 BFGS: 9855 15:49:16 -71.608918 0.135526 BFGS: 9856 15:49:16 -71.601479 1.103110 BFGS: 9857 15:49:16 -71.607613 1.142269 BFGS: 9858 15:49:16 -71.452363 5.454595 BFGS: 9859 15:49:16 -71.607220 0.265408 BFGS: 9860 15:49:16 -71.608128 0.200101 BFGS: 9861 15:49:16 -71.599667 1.093220 BFGS: 9862 15:49:16 -71.608892 0.138458 BFGS: 9863 15:49:16 -71.607331 1.140295 BFGS: 9864 15:49:16 -71.608810 1.150812 BFGS: 9865 15:49:16 -71.446062 5.528870 BFGS: 9866 15:49:16 -71.606786 0.292942 BFGS: 9867 15:49:16 -71.607831 0.222906 BFGS: 9868 15:49:16 -71.599690 1.093353 BFGS: 9869 15:49:16 -71.608760 0.149679 BFGS: 9870 15:49:16 -71.607696 1.142856 BFGS: 9871 15:49:16 -71.608850 0.142249 BFGS: 9872 15:49:16 -71.608919 0.135511 BFGS: 9873 15:49:16 -71.601484 1.103137 BFGS: 9874 15:49:17 -71.607613 1.142272 BFGS: 9875 15:49:17 -71.452379 5.454383 BFGS: 9876 15:49:17 -71.607220 0.265409 BFGS: 9877 15:49:17 -71.608128 0.200103 BFGS: 9878 15:49:17 -71.599666 1.093217 BFGS: 9879 15:49:17 -71.608892 0.138454 BFGS: 9880 15:49:17 -71.607330 1.140293 BFGS: 9881 15:49:17 -71.608810 1.150811 BFGS: 9882 15:49:17 -71.446083 5.528617 BFGS: 9883 15:49:17 -71.606786 0.292926 BFGS: 9884 15:49:17 -71.607831 0.222894 BFGS: 9885 15:49:17 -71.599689 1.093351 BFGS: 9886 15:49:17 -71.608760 0.149669 BFGS: 9887 15:49:17 -71.607695 1.142852 BFGS: 9888 15:49:17 -71.608850 0.142239 BFGS: 9889 15:49:17 -71.608919 0.135496 BFGS: 9890 15:49:17 -71.601489 1.103163 BFGS: 9891 15:49:17 -71.607614 1.142276 BFGS: 9892 15:49:17 -71.452395 5.454171 BFGS: 9893 15:49:17 -71.607220 0.265410 BFGS: 9894 15:49:18 -71.608128 0.200105 BFGS: 9895 15:49:18 -71.599666 1.093215 BFGS: 9896 15:49:18 -71.608892 0.138450 BFGS: 9897 15:49:18 -71.607330 1.140291 BFGS: 9898 15:49:18 -71.608810 1.150809 BFGS: 9899 15:49:18 -71.446103 5.528364 BFGS: 9900 15:49:18 -71.606786 0.292911 BFGS: 9901 15:49:18 -71.607831 0.222883 BFGS: 9902 15:49:18 -71.599689 1.093348 BFGS: 9903 15:49:18 -71.608760 0.149660 BFGS: 9904 15:49:18 -71.607695 1.142849 BFGS: 9905 15:49:18 -71.608851 0.142228 BFGS: 9906 15:49:18 -71.608919 0.135481 BFGS: 9907 15:49:18 -71.601494 1.103190 BFGS: 9908 15:49:18 -71.607615 1.142280 BFGS: 9909 15:49:18 -71.452411 5.453960 BFGS: 9910 15:49:18 -71.607220 0.265412 BFGS: 9911 15:49:18 -71.608128 0.200107 BFGS: 9912 15:49:18 -71.599666 1.093212 BFGS: 9913 15:49:18 -71.608892 0.138447 BFGS: 9914 15:49:19 -71.607330 1.140289 BFGS: 9915 15:49:19 -71.608810 1.150808 BFGS: 9916 15:49:19 -71.446123 5.528111 BFGS: 9917 15:49:19 -71.606786 0.292895 BFGS: 9918 15:49:19 -71.607831 0.222871 BFGS: 9919 15:49:19 -71.599689 1.093345 BFGS: 9920 15:49:19 -71.608760 0.149650 BFGS: 9921 15:49:19 -71.607695 1.142845 BFGS: 9922 15:49:19 -71.608851 0.142218 BFGS: 9923 15:49:19 -71.608919 0.135466 BFGS: 9924 15:49:19 -71.601499 1.103217 BFGS: 9925 15:49:19 -71.607615 1.142283 BFGS: 9926 15:49:19 -71.452427 5.453750 BFGS: 9927 15:49:19 -71.607220 0.265414 BFGS: 9928 15:49:19 -71.608128 0.200110 BFGS: 9929 15:49:19 -71.599666 1.093210 BFGS: 9930 15:49:19 -71.608892 0.138443 BFGS: 9931 15:49:19 -71.607330 1.140287 BFGS: 9932 15:49:19 -71.608810 1.150807 BFGS: 9933 15:49:19 -71.446143 5.527859 BFGS: 9934 15:49:20 -71.606787 0.292880 BFGS: 9935 15:49:20 -71.607832 0.222860 BFGS: 9936 15:49:20 -71.599689 1.093343 BFGS: 9937 15:49:20 -71.608760 0.149640 BFGS: 9938 15:49:20 -71.607694 1.142842 BFGS: 9939 15:49:20 -71.608851 0.142208 BFGS: 9940 15:49:20 -71.608919 0.135451 BFGS: 9941 15:49:20 -71.601504 1.103244 BFGS: 9942 15:49:20 -71.607616 1.142287 BFGS: 9943 15:49:20 -71.452443 5.453540 BFGS: 9944 15:49:20 -71.607220 0.265416 BFGS: 9945 15:49:20 -71.608128 0.200112 BFGS: 9946 15:49:20 -71.599665 1.093207 BFGS: 9947 15:49:20 -71.608892 0.138440 BFGS: 9948 15:49:20 -71.607330 1.140286 BFGS: 9949 15:49:20 -71.608810 1.150805 BFGS: 9950 15:49:20 -71.446163 5.527607 BFGS: 9951 15:49:20 -71.606787 0.292865 BFGS: 9952 15:49:20 -71.607832 0.222848 BFGS: 9953 15:49:20 -71.599688 1.093340 BFGS: 9954 15:49:21 -71.608760 0.149631 BFGS: 9955 15:49:21 -71.607694 1.142838 BFGS: 9956 15:49:21 -71.608851 0.142197 BFGS: 9957 15:49:21 -71.608919 0.135436 BFGS: 9958 15:49:21 -71.601509 1.103271 BFGS: 9959 15:49:21 -71.607616 1.142291 BFGS: 9960 15:49:21 -71.452459 5.453331 BFGS: 9961 15:49:21 -71.607219 0.265417 BFGS: 9962 15:49:21 -71.608128 0.200115 BFGS: 9963 15:49:21 -71.599665 1.093205 BFGS: 9964 15:49:21 -71.608892 0.138436 BFGS: 9965 15:49:21 -71.607329 1.140284 BFGS: 9966 15:49:21 -71.608810 1.150804 BFGS: 9967 15:49:21 -71.446183 5.527356 BFGS: 9968 15:49:21 -71.606787 0.292850 BFGS: 9969 15:49:21 -71.607832 0.222837 BFGS: 9970 15:49:21 -71.599688 1.093337 BFGS: 9971 15:49:21 -71.608761 0.149621 BFGS: 9972 15:49:21 -71.607693 1.142834 BFGS: 9973 15:49:21 -71.608851 0.142187 BFGS: 9974 15:49:22 -71.608919 0.135421 BFGS: 9975 15:49:22 -71.601514 1.103298 BFGS: 9976 15:49:22 -71.607617 1.142295 BFGS: 9977 15:49:22 -71.452475 5.453123 BFGS: 9978 15:49:22 -71.607219 0.265420 BFGS: 9979 15:49:22 -71.608128 0.200117 BFGS: 9980 15:49:22 -71.599665 1.093202 BFGS: 9981 15:49:22 -71.608892 0.138433 BFGS: 9982 15:49:22 -71.607329 1.140282 BFGS: 9983 15:49:22 -71.608810 1.150803 BFGS: 9984 15:49:22 -71.446204 5.527106 BFGS: 9985 15:49:22 -71.606787 0.292834 BFGS: 9986 15:49:22 -71.607832 0.222826 BFGS: 9987 15:49:22 -71.599688 1.093335 BFGS: 9988 15:49:22 -71.608761 0.149612 BFGS: 9989 15:49:22 -71.607693 1.142831 BFGS: 9990 15:49:22 -71.608851 0.142177 BFGS: 9991 15:49:22 -71.608920 0.135406 BFGS: 9992 15:49:22 -71.601519 1.103325 BFGS: 9993 15:49:22 -71.607618 1.142299 BFGS: 9994 15:49:23 -71.452491 5.452915 BFGS: 9995 15:49:23 -71.607219 0.265422 BFGS: 9996 15:49:23 -71.608128 0.200120 BFGS: 9997 15:49:23 -71.599665 1.093200 BFGS: 9998 15:49:23 -71.608892 0.138430 BFGS: 9999 15:49:23 -71.607329 1.140280 BFGS: 10000 15:49:23 -71.608809 1.150802 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2211952236882124 eV/Angstrom Maximum stress component: 0.11293979765974249 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 1.02099231e-31] [5.00000000e-01 4.18911028e-30 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [7.95027104e-01 2.50000000e-01 1.25000000e-01] [2.04972896e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.04972896e-01 8.75000000e-01] [7.50000000e-01 7.95027104e-01 8.75000000e-01] [7.04972896e-01 2.50000000e-01 6.25000000e-01] [2.95027104e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 7.04972896e-01 3.75000000e-01] [2.50000000e-01 2.95027104e-01 3.75000000e-01]] cellpar = Cell([[3.7368217923264053, 5.583198733585766e-35, -2.319196874685258e-35], [-1.6266572925824078e-35, 3.736821792326406, -1.5658039293068564e-16], [8.250035435423373e-34, -2.754947335465057e-16, 6.590689591224933]]) forces = [[-1.17913305e-29 -1.76174688e-64 7.31809498e-65] [ 1.03616804e-62 1.17913305e-29 8.31861977e-29] [-4.71653219e-29 1.73861620e-45 -4.15930989e-29] [-1.17913305e-29 -5.89566524e-30 2.47040301e-46] [-1.22119522e+00 -1.82459213e-35 2.07965570e-29] [ 1.22119522e+00 1.17913487e-29 5.19913660e-29] [-5.89567056e-30 1.22119522e+00 -5.11705504e-17] [ 1.47392163e-30 -1.22119522e+00 5.11705504e-17] [ 1.22119522e+00 1.82459213e-35 4.15930913e-29] [-1.22119522e+00 -1.17913487e-29 2.07965570e-29] [-2.76359361e-29 1.22119522e+00 -5.11705504e-17] [ 5.31592414e-36 -1.22119522e+00 5.11705504e-17]] stress = [-1.02388646e-01 -1.02388646e-01 -1.12939798e-01 -3.26942438e-17 -3.11606187e-35 -1.03848175e-50] energy per atom = -5.85993438298167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0