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 14:33:22 -59.128308 30.796960 BFGS: 1 14:33:22 -68.596962 10.538959 BFGS: 2 14:33:22 -70.215215 3.344046 BFGS: 3 14:33:22 -70.492141 1.791706 BFGS: 4 14:33:22 -70.595567 1.471010 BFGS: 5 14:33:23 -70.485601 6.254740 BFGS: 6 14:33:23 -70.658755 1.477581 BFGS: 7 14:33:23 -70.710530 1.474595 BFGS: 8 14:33:23 -70.780218 0.795668 BFGS: 9 14:33:24 -70.841504 0.816143 BFGS: 10 14:33:24 -70.886751 3.175858 BFGS: 11 14:33:24 -70.944413 3.060554 BFGS: 12 14:33:24 -70.998871 2.945212 BFGS: 13 14:33:24 -71.050214 2.829323 BFGS: 14 14:33:24 -71.098519 2.762335 BFGS: 15 14:33:24 -71.143376 2.626103 BFGS: 16 14:33:24 -71.185376 2.489210 BFGS: 17 14:33:24 -71.232086 0.533433 BFGS: 18 14:33:24 -71.256564 2.317235 BFGS: 19 14:33:25 -71.288060 2.230182 BFGS: 20 14:33:25 -71.316921 2.149396 BFGS: 21 14:33:25 -71.343343 2.074045 BFGS: 22 14:33:25 -71.367557 2.003147 BFGS: 23 14:33:25 -71.389843 1.935473 BFGS: 24 14:33:25 -71.410546 1.869376 BFGS: 25 14:33:25 -71.438758 0.372921 BFGS: 26 14:33:25 -71.445221 1.784242 BFGS: 27 14:33:25 -71.461539 1.741004 BFGS: 28 14:33:25 -71.486232 0.473581 BFGS: 29 14:33:25 -71.500861 0.488226 BFGS: 30 14:33:25 -71.516203 0.490695 BFGS: 31 14:33:25 -71.532056 0.481468 BFGS: 32 14:33:26 -71.549336 0.462978 BFGS: 33 14:33:26 -71.567600 1.627201 BFGS: 34 14:33:26 -71.585043 1.466153 BFGS: 35 14:33:26 -71.596468 1.290362 BFGS: 36 14:33:27 -71.600460 1.179564 BFGS: 37 14:33:27 -71.601485 1.164783 BFGS: 38 14:33:27 -71.602215 1.177216 BFGS: 39 14:33:27 -71.602994 1.198421 BFGS: 40 14:33:27 -71.605204 1.251648 BFGS: 41 14:33:27 -71.585023 2.692431 BFGS: 42 14:33:27 -71.608481 1.253559 BFGS: 43 14:33:27 -71.609624 0.109042 BFGS: 44 14:33:27 -71.613122 0.112405 BFGS: 45 14:33:27 -71.613563 0.139566 BFGS: 46 14:33:27 -71.613581 0.136527 BFGS: 47 14:33:28 -71.609476 1.132509 BFGS: 48 14:33:28 -71.613642 0.122813 BFGS: 49 14:33:28 -71.613490 1.162825 BFGS: 50 14:33:28 -71.613647 0.121579 BFGS: 51 14:33:28 -71.613651 0.120540 BFGS: 52 14:33:28 -71.609742 1.139410 BFGS: 53 14:33:28 -71.613448 1.162642 BFGS: 54 14:33:28 -70.541473 5.601205 BFGS: 55 14:33:28 -71.486832 5.206123 BFGS: 56 14:33:28 -71.481874 1.846717 BFGS: 57 14:33:28 -71.538795 1.420087 BFGS: 58 14:33:28 -71.412954 6.374438 BFGS: 59 14:33:28 -71.566218 1.229979 BFGS: 60 14:33:28 -71.583532 1.150465 BFGS: 61 14:33:29 -70.562020 5.834933 BFGS: 62 14:33:29 -71.612548 0.240658 BFGS: 63 14:33:29 -71.611172 1.170598 BFGS: 64 14:33:30 -71.612992 0.204215 BFGS: 65 14:33:30 -71.613193 0.180294 BFGS: 66 14:33:30 -71.611100 1.166007 BFGS: 67 14:33:31 -71.613329 0.162532 BFGS: 68 14:33:31 -71.613421 0.149002 BFGS: 69 14:33:31 -71.608858 1.142848 BFGS: 70 14:33:32 -71.613533 0.132384 BFGS: 71 14:33:32 -71.613612 0.118841 BFGS: 72 14:33:32 -71.608337 1.130531 BFGS: 73 14:33:33 -71.613530 1.169547 BFGS: 74 14:33:33 -71.361986 6.422219 BFGS: 75 14:33:33 -71.597155 2.960005 BFGS: 76 14:33:33 -71.573872 1.047297 BFGS: 77 14:33:34 -71.586909 1.046217 BFGS: 78 14:33:34 -71.494415 4.993760 BFGS: 79 14:33:34 -71.598287 1.080896 BFGS: 80 14:33:34 -71.608061 1.134646 BFGS: 81 14:33:35 -71.376120 6.338736 BFGS: 82 14:33:35 -71.612815 0.221618 BFGS: 83 14:33:36 -71.613257 0.172175 BFGS: 84 14:33:36 -71.608143 1.135134 BFGS: 85 14:33:36 -71.613443 0.147281 BFGS: 86 14:33:36 -71.613562 0.128440 BFGS: 87 14:33:37 -71.608330 1.133403 BFGS: 88 14:33:37 -71.613643 0.113432 BFGS: 89 14:33:37 -71.613326 1.168067 BFGS: 90 14:33:37 -71.613650 0.112414 BFGS: 91 14:33:38 -71.613655 0.111392 BFGS: 92 14:33:38 -71.611124 1.135319 BFGS: 93 14:33:38 -71.613509 1.167113 BFGS: 94 14:33:38 -71.557295 3.537319 BFGS: 95 14:33:38 -71.612616 0.184750 BFGS: 96 14:33:38 -71.613087 0.163459 BFGS: 97 14:33:38 -71.611035 1.128412 BFGS: 98 14:33:38 -71.613324 0.150862 BFGS: 99 14:33:38 -71.613456 0.141905 BFGS: 100 14:33:38 -71.611263 1.128483 BFGS: 101 14:33:38 -71.613535 0.135785 BFGS: 102 14:33:38 -71.613587 0.130772 BFGS: 103 14:33:38 -71.611314 1.128552 BFGS: 104 14:33:39 -71.613622 0.126511 BFGS: 105 14:33:39 -71.613649 0.122371 BFGS: 106 14:33:39 -71.611251 1.129247 BFGS: 107 14:33:39 -71.613626 1.161000 BFGS: 108 14:33:39 -71.542274 3.770581 BFGS: 109 14:33:39 -71.612474 0.204140 BFGS: 110 14:33:39 -71.613010 0.179618 BFGS: 111 14:33:39 -71.611272 1.125444 BFGS: 112 14:33:39 -71.613255 0.165876 BFGS: 113 14:33:39 -71.613393 0.156081 BFGS: 114 14:33:39 -71.611434 1.126374 BFGS: 115 14:33:39 -71.613477 0.149052 BFGS: 116 14:33:39 -71.613532 0.143398 BFGS: 117 14:33:39 -71.611319 1.125746 BFGS: 118 14:33:39 -71.613574 0.138341 BFGS: 119 14:33:39 -71.613604 0.133937 BFGS: 120 14:33:39 -71.610933 1.123797 BFGS: 121 14:33:39 -71.613633 0.128827 BFGS: 122 14:33:39 -71.613654 0.121779 BFGS: 123 14:33:39 -71.611272 1.131674 BFGS: 124 14:33:39 -71.613482 1.155981 BFGS: 125 14:33:39 -71.507757 4.453336 BFGS: 126 14:33:39 -71.612255 0.248686 BFGS: 127 14:33:39 -71.612830 0.212835 BFGS: 128 14:33:40 -71.610093 1.117185 BFGS: 129 14:33:40 -71.613142 0.188818 BFGS: 130 14:33:40 -71.613324 0.171816 BFGS: 131 14:33:40 -71.610084 1.116981 BFGS: 132 14:33:40 -71.613440 0.158951 BFGS: 133 14:33:40 -71.613518 0.148785 BFGS: 134 14:33:40 -71.609880 1.116572 BFGS: 135 14:33:40 -71.613578 0.139661 BFGS: 136 14:33:40 -71.613622 0.131660 BFGS: 137 14:33:40 -71.609699 1.118165 BFGS: 138 14:33:40 -71.613595 1.156396 BFGS: 139 14:33:40 -71.434409 5.803354 BFGS: 140 14:33:40 -71.609199 1.166568 BFGS: 141 14:33:40 -71.611402 0.283663 BFGS: 142 14:33:40 -71.611966 0.253617 BFGS: 143 14:33:40 -71.608093 1.108012 BFGS: 144 14:33:40 -71.612360 0.202379 BFGS: 145 14:33:40 -71.612577 0.175452 BFGS: 146 14:33:41 -71.605264 1.101799 BFGS: 147 14:33:41 -71.612793 0.147810 BFGS: 148 14:33:41 -71.612636 1.148198 BFGS: 149 14:33:41 -71.612821 0.146434 BFGS: 150 14:33:41 -71.612841 0.144025 BFGS: 151 14:33:41 -71.605883 1.103938 BFGS: 152 14:33:41 -71.612790 0.164205 BFGS: 153 14:33:41 -71.612693 1.148528 BFGS: 154 14:33:41 -71.612556 0.199714 BFGS: 155 14:33:41 -71.612646 0.184915 BFGS: 156 14:33:41 -71.609141 1.140708 BFGS: 157 14:33:41 -71.612782 0.165779 BFGS: 158 14:33:41 -71.612882 0.150175 BFGS: 159 14:33:41 -71.606964 1.111829 BFGS: 160 14:33:41 -71.612988 0.130415 BFGS: 161 14:33:41 -71.612406 1.146118 BFGS: 162 14:33:41 -71.612994 1.150023 BFGS: 163 14:33:41 -69.933708 3.855613 BFGS: 164 14:33:41 -71.172857 7.725355 BFGS: 165 14:33:41 -71.537468 1.487670 BFGS: 166 14:33:42 -71.574623 1.316807 BFGS: 167 14:33:42 -71.327310 7.261532 BFGS: 168 14:33:42 -71.596660 1.256669 BFGS: 169 14:33:42 -71.610892 0.090434 BFGS: 170 14:33:42 -71.611455 0.105746 BFGS: 171 14:33:42 -71.612667 0.166650 BFGS: 172 14:33:42 -71.612874 0.150232 BFGS: 173 14:33:42 -71.608118 1.108958 BFGS: 174 14:33:42 -71.612968 0.137539 BFGS: 175 14:33:42 -71.612759 1.148379 BFGS: 176 14:33:42 -71.612975 0.136739 BFGS: 177 14:33:42 -71.612982 0.135479 BFGS: 178 14:33:42 -71.608103 1.114291 BFGS: 179 14:33:42 -71.612698 1.147893 BFGS: 180 14:33:42 -69.793953 4.069587 BFGS: 181 14:33:42 -70.931403 7.435999 BFGS: 182 14:33:43 -71.573075 3.062668 BFGS: 183 14:33:43 -71.531256 1.531926 BFGS: 184 14:33:43 -71.568165 1.378764 BFGS: 185 14:33:43 -71.184235 7.763637 BFGS: 186 14:33:43 -71.595693 1.327641 BFGS: 187 14:33:43 -71.607207 0.176332 BFGS: 188 14:33:43 -71.607972 0.183494 BFGS: 189 14:33:43 -71.612047 0.247480 BFGS: 190 14:33:43 -71.612571 0.202052 BFGS: 191 14:33:43 -71.607470 1.104712 BFGS: 192 14:33:43 -71.612787 0.168640 BFGS: 193 14:33:43 -71.612919 0.147090 BFGS: 194 14:33:43 -71.607059 1.112473 BFGS: 195 14:33:44 -71.612920 1.149609 BFGS: 196 14:33:44 -69.837882 3.993865 BFGS: 197 14:33:44 -70.784654 6.621984 BFGS: 198 14:33:45 -71.336751 6.435975 BFGS: 199 14:33:45 -71.543781 1.550470 BFGS: 200 14:33:45 -71.511001 3.725705 BFGS: 201 14:33:46 -71.556306 1.514366 BFGS: 202 14:33:46 -71.574612 1.524568 BFGS: 203 14:33:46 -69.902719 4.567764 BFGS: 204 14:33:46 -71.063102 5.478875 BFGS: 205 14:33:47 -70.427722 6.498813 BFGS: 206 14:33:47 -71.421347 2.174518 BFGS: 207 14:33:47 -71.518398 3.545996 BFGS: 208 14:33:48 -71.503596 1.678712 BFGS: 209 14:33:48 -71.539904 1.542277 BFGS: 210 14:33:48 -70.600795 2.749021 BFGS: 211 14:33:49 -71.291266 5.817438 BFGS: 212 14:33:49 -70.965175 4.474391 BFGS: 213 14:33:49 -71.398725 2.311460 BFGS: 214 14:33:50 -71.478191 4.219567 BFGS: 215 14:33:50 -71.492396 1.737021 BFGS: 216 14:33:50 -71.533170 1.562607 BFGS: 217 14:33:50 -70.712341 2.946139 BFGS: 218 14:33:51 -71.405649 5.110860 BFGS: 219 14:33:51 -70.735615 5.382661 BFGS: 220 14:33:51 -71.374516 2.455068 BFGS: 221 14:33:52 -71.513182 3.578001 BFGS: 222 14:33:52 -71.487139 1.764663 BFGS: 223 14:33:52 -71.530292 1.573916 BFGS: 224 14:33:52 -70.744101 3.058543 BFGS: 225 14:33:52 -71.434283 4.782274 BFGS: 226 14:33:53 -70.451133 6.405051 BFGS: 227 14:33:53 -71.362052 2.524780 BFGS: 228 14:33:53 -71.537445 3.016362 BFGS: 229 14:33:53 -71.487012 1.763631 BFGS: 230 14:33:53 -71.530364 1.577350 BFGS: 231 14:33:54 -70.724665 2.930727 BFGS: 232 14:33:54 -71.404014 5.065219 BFGS: 233 14:33:54 -70.743659 5.342496 BFGS: 234 14:33:54 -71.373905 2.449202 BFGS: 235 14:33:54 -71.505632 3.654392 BFGS: 236 14:33:54 -71.485042 1.772953 BFGS: 237 14:33:54 -71.528382 1.585720 BFGS: 238 14:33:54 -70.732977 2.938646 BFGS: 239 14:33:54 -71.408054 5.000873 BFGS: 240 14:33:54 -70.712568 5.455293 BFGS: 241 14:33:54 -71.371501 2.459239 BFGS: 242 14:33:55 -71.506514 3.606795 BFGS: 243 14:33:55 -71.483950 1.777391 BFGS: 244 14:33:55 -71.527497 1.591031 BFGS: 245 14:33:55 -70.728794 2.893183 BFGS: 246 14:33:55 -71.396803 5.078369 BFGS: 247 14:33:55 -70.782891 5.183668 BFGS: 248 14:33:55 -71.375509 2.430906 BFGS: 249 14:33:55 -71.494474 3.798599 BFGS: 250 14:33:55 -71.483484 1.778452 BFGS: 251 14:33:55 -71.526829 1.595555 BFGS: 252 14:33:55 -70.720693 2.837891 BFGS: 253 14:33:56 -71.381313 5.182567 BFGS: 254 14:33:56 -70.856223 4.892665 BFGS: 255 14:33:56 -71.380915 2.394241 BFGS: 256 14:33:56 -71.480439 4.008527 BFGS: 257 14:33:57 -71.483678 1.776047 BFGS: 258 14:33:57 -71.526603 1.598782 BFGS: 259 14:33:57 -70.706499 2.771354 BFGS: 260 14:33:57 -71.358672 5.319418 BFGS: 261 14:33:57 -70.929211 4.593603 BFGS: 262 14:33:57 -71.388023 2.347270 BFGS: 263 14:33:57 -71.464175 4.232192 BFGS: 264 14:33:57 -71.484769 1.769059 BFGS: 265 14:33:57 -71.526999 1.600439 BFGS: 266 14:33:57 -70.682595 2.699871 BFGS: 267 14:33:57 -71.325138 5.476932 BFGS: 268 14:33:57 -70.988594 4.341405 BFGS: 269 14:33:57 -71.396120 2.294144 BFGS: 270 14:33:57 -71.447528 4.436769 BFGS: 271 14:33:57 -71.486699 1.758039 BFGS: 272 14:33:57 -71.528021 1.600851 BFGS: 273 14:33:57 -70.646678 2.653239 BFGS: 274 14:33:58 -71.281255 5.595948 BFGS: 275 14:33:58 -71.005465 4.265371 BFGS: 276 14:33:58 -71.401721 2.256103 BFGS: 277 14:33:58 -71.437760 4.536094 BFGS: 278 14:33:58 -71.488213 1.749535 BFGS: 279 14:33:58 -71.528822 1.602151 BFGS: 280 14:33:58 -70.611042 2.659824 BFGS: 281 14:33:58 -71.244179 5.616744 BFGS: 282 14:33:58 -70.966517 4.426576 BFGS: 283 14:33:58 -71.401390 2.254250 BFGS: 284 14:33:59 -71.440461 4.479462 BFGS: 285 14:33:59 -71.487725 1.751086 BFGS: 286 14:33:59 -71.528263 1.606407 BFGS: 287 14:33:59 -70.600167 2.667582 BFGS: 288 14:33:59 -71.231344 5.592344 BFGS: 289 14:33:59 -70.940968 4.528996 BFGS: 290 14:33:59 -71.400273 2.257152 BFGS: 291 14:33:59 -71.441522 4.442354 BFGS: 292 14:33:59 -71.486907 1.754229 BFGS: 293 14:33:59 -71.527531 1.610989 BFGS: 294 14:33:59 -70.593121 2.674216 BFGS: 295 14:33:59 -71.222080 5.562905 BFGS: 296 14:34:00 -70.918327 4.618094 BFGS: 297 14:34:00 -71.399249 2.259458 BFGS: 298 14:34:00 -71.442012 4.412260 BFGS: 299 14:34:00 -71.486112 1.757229 BFGS: 300 14:34:00 -71.526817 1.615503 BFGS: 301 14:34:00 -70.585449 2.684569 BFGS: 302 14:34:00 -71.212931 5.529621 BFGS: 303 14:34:01 -70.889929 4.729359 BFGS: 304 14:34:01 -71.397947 2.263412 BFGS: 305 14:34:01 -71.443380 4.370893 BFGS: 306 14:34:01 -71.485224 1.760641 BFGS: 307 14:34:01 -71.526031 1.620126 BFGS: 308 14:34:01 -70.579004 2.695018 BFGS: 309 14:34:01 -71.205098 5.494426 BFGS: 310 14:34:02 -70.860898 4.841551 BFGS: 311 14:34:02 -71.396676 2.267133 BFGS: 312 14:34:02 -71.444680 4.330059 BFGS: 313 14:34:02 -71.484345 1.763972 BFGS: 314 14:34:03 -71.525247 1.624714 BFGS: 315 14:34:03 -70.572199 2.708143 BFGS: 316 14:34:03 -71.197492 5.456847 BFGS: 317 14:34:03 -70.826655 4.972613 BFGS: 318 14:34:03 -71.395258 2.271689 BFGS: 319 14:34:03 -71.446590 4.280865 BFGS: 320 14:34:03 -71.483422 1.767475 BFGS: 321 14:34:04 -71.524422 1.629350 BFGS: 322 14:34:04 -70.565911 2.721863 BFGS: 323 14:34:04 -71.190601 5.418131 BFGS: 324 14:34:04 -70.790038 5.110798 BFGS: 325 14:34:04 -71.393873 2.275987 BFGS: 326 14:34:04 -71.448582 4.229929 BFGS: 327 14:34:04 -71.482514 1.770870 BFGS: 328 14:34:04 -71.523600 1.633959 BFGS: 329 14:34:04 -70.559144 2.738263 BFGS: 330 14:34:04 -71.183845 5.377571 BFGS: 331 14:34:05 -70.746936 5.271429 BFGS: 332 14:34:05 -71.392400 2.280757 BFGS: 333 14:34:05 -71.451163 4.170160 BFGS: 334 14:34:05 -71.481587 1.774311 BFGS: 335 14:34:05 -71.522752 1.638597 BFGS: 336 14:34:05 -70.552436 2.755969 BFGS: 337 14:34:05 -71.177498 5.335977 BFGS: 338 14:34:05 -70.698935 5.447529 BFGS: 339 14:34:05 -71.390967 2.285210 BFGS: 340 14:34:05 -71.453983 4.105856 BFGS: 341 14:34:05 -71.480685 1.777598 BFGS: 342 14:34:05 -71.521909 1.643218 BFGS: 343 14:34:05 -70.544981 2.777023 BFGS: 344 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9782 14:41:38 -71.606917 0.196530 BFGS: 9783 14:41:38 -71.607159 0.174868 BFGS: 9784 14:41:38 -71.602071 1.114995 BFGS: 9785 14:41:38 -71.607311 0.158889 BFGS: 9786 14:41:38 -71.607412 0.146323 BFGS: 9787 14:41:38 -71.602319 1.116982 BFGS: 9788 14:41:38 -71.607426 1.160217 BFGS: 9789 14:41:38 -71.465189 5.072391 BFGS: 9790 14:41:38 -71.596001 2.789142 BFGS: 9791 14:41:39 -71.570666 0.965478 BFGS: 9792 14:41:39 -71.583608 1.000287 BFGS: 9793 14:41:39 -71.558449 3.648248 BFGS: 9794 14:41:39 -71.593995 1.056097 BFGS: 9795 14:41:39 -71.602118 1.115535 BFGS: 9796 14:41:39 -71.487915 4.798830 BFGS: 9797 14:41:39 -71.606969 0.192060 BFGS: 9798 14:41:39 -71.607236 0.167033 BFGS: 9799 14:41:39 -71.602082 1.115216 BFGS: 9800 14:41:39 -71.607362 0.152843 BFGS: 9801 14:41:39 -71.607447 0.141117 BFGS: 9802 14:41:39 -71.602543 1.118941 BFGS: 9803 14:41:39 -71.607206 1.158418 BFGS: 9804 14:41:39 -71.466044 5.062778 BFGS: 9805 14:41:39 -71.605872 0.272633 BFGS: 9806 14:41:39 -71.606494 0.227830 BFGS: 9807 14:41:39 -71.602068 1.115041 BFGS: 9808 14:41:39 -71.606917 0.196464 BFGS: 9809 14:41:39 -71.607160 0.174803 BFGS: 9810 14:41:39 -71.602070 1.115029 BFGS: 9811 14:41:39 -71.607312 0.158824 BFGS: 9812 14:41:39 -71.607412 0.146256 BFGS: 9813 14:41:40 -71.602318 1.117026 BFGS: 9814 14:41:40 -71.607424 1.160250 BFGS: 9815 14:41:40 -71.465220 5.071788 BFGS: 9816 14:41:40 -71.596009 2.788831 BFGS: 9817 14:41:40 -71.570669 0.965512 BFGS: 9818 14:41:40 -71.583610 1.000330 BFGS: 9819 14:41:40 -71.558462 3.647849 BFGS: 9820 14:41:40 -71.593996 1.056143 BFGS: 9821 14:41:40 -71.602118 1.115579 BFGS: 9822 14:41:40 -71.487938 4.798310 BFGS: 9823 14:41:40 -71.606970 0.192012 BFGS: 9824 14:41:40 -71.607236 0.166984 BFGS: 9825 14:41:40 -71.602080 1.115250 BFGS: 9826 14:41:40 -71.607362 0.152790 BFGS: 9827 14:41:40 -71.607447 0.141057 BFGS: 9828 14:41:40 -71.602544 1.118995 BFGS: 9829 14:41:40 -71.607205 1.158455 BFGS: 9830 14:41:40 -71.466077 5.062144 BFGS: 9831 14:41:40 -71.605873 0.272509 BFGS: 9832 14:41:40 -71.606494 0.227766 BFGS: 9833 14:41:40 -71.602066 1.115073 BFGS: 9834 14:41:40 -71.606918 0.196400 BFGS: 9835 14:41:40 -71.607160 0.174739 BFGS: 9836 14:41:40 -71.602068 1.115063 BFGS: 9837 14:41:40 -71.607312 0.158761 BFGS: 9838 14:41:41 -71.607413 0.146192 BFGS: 9839 14:41:41 -71.602317 1.117069 BFGS: 9840 14:41:41 -71.607421 1.160281 BFGS: 9841 14:41:41 -71.465261 5.071058 BFGS: 9842 14:41:41 -71.596017 2.788509 BFGS: 9843 14:41:41 -71.570673 0.965538 BFGS: 9844 14:41:41 -71.583613 1.000373 BFGS: 9845 14:41:41 -71.558476 3.647402 BFGS: 9846 14:41:41 -71.593997 1.056193 BFGS: 9847 14:41:41 -71.602118 1.115629 BFGS: 9848 14:41:41 -71.487966 4.797700 BFGS: 9849 14:41:41 -71.606970 0.191974 BFGS: 9850 14:41:41 -71.607237 0.166943 BFGS: 9851 14:41:41 -71.602078 1.115283 BFGS: 9852 14:41:41 -71.607362 0.152745 BFGS: 9853 14:41:41 -71.607447 0.141005 BFGS: 9854 14:41:41 -71.602544 1.119045 BFGS: 9855 14:41:41 -71.607203 1.158493 BFGS: 9856 14:41:41 -71.466119 5.061393 BFGS: 9857 14:41:41 -71.605873 0.272385 BFGS: 9858 14:41:41 -71.606495 0.227702 BFGS: 9859 14:41:41 -71.602064 1.115104 BFGS: 9860 14:41:41 -71.606918 0.196338 BFGS: 9861 14:41:41 -71.607161 0.174677 BFGS: 9862 14:41:41 -71.602066 1.115095 BFGS: 9863 14:41:41 -71.607312 0.158700 BFGS: 9864 14:41:41 -71.607413 0.146130 BFGS: 9865 14:41:41 -71.602317 1.117110 BFGS: 9866 14:41:42 -71.607419 1.160312 BFGS: 9867 14:41:42 -71.465312 5.070204 BFGS: 9868 14:41:42 -71.596026 2.788176 BFGS: 9869 14:41:42 -71.570679 0.965557 BFGS: 9870 14:41:42 -71.583617 1.000415 BFGS: 9871 14:41:42 -71.558493 3.646905 BFGS: 9872 14:41:42 -71.594000 1.056246 BFGS: 9873 14:41:42 -71.602119 1.115682 BFGS: 9874 14:41:42 -71.488000 4.797001 BFGS: 9875 14:41:42 -71.606970 0.191946 BFGS: 9876 14:41:42 -71.607237 0.166912 BFGS: 9877 14:41:42 -71.602076 1.115314 BFGS: 9878 14:41:42 -71.607362 0.152708 BFGS: 9879 14:41:42 -71.607447 0.140959 BFGS: 9880 14:41:42 -71.602544 1.119089 BFGS: 9881 14:41:42 -71.607202 1.158532 BFGS: 9882 14:41:42 -71.466170 5.060527 BFGS: 9883 14:41:42 -71.605874 0.272260 BFGS: 9884 14:41:42 -71.606495 0.227640 BFGS: 9885 14:41:42 -71.602062 1.115134 BFGS: 9886 14:41:42 -71.606918 0.196277 BFGS: 9887 14:41:42 -71.607161 0.174617 BFGS: 9888 14:41:42 -71.602065 1.115126 BFGS: 9889 14:41:42 -71.607313 0.158641 BFGS: 9890 14:41:42 -71.607413 0.146069 BFGS: 9891 14:41:42 -71.602316 1.117149 BFGS: 9892 14:41:42 -71.607417 1.160343 BFGS: 9893 14:41:43 -71.465371 5.069228 BFGS: 9894 14:41:43 -71.596035 2.787833 BFGS: 9895 14:41:43 -71.570686 0.965569 BFGS: 9896 14:41:43 -71.583622 1.000455 BFGS: 9897 14:41:43 -71.558512 3.646360 BFGS: 9898 14:41:43 -71.594004 1.056301 BFGS: 9899 14:41:43 -71.602121 1.115740 BFGS: 9900 14:41:43 -71.488039 4.796215 BFGS: 9901 14:41:43 -71.606970 0.191926 BFGS: 9902 14:41:43 -71.607237 0.166888 BFGS: 9903 14:41:43 -71.602075 1.115343 BFGS: 9904 14:41:43 -71.607362 0.152677 BFGS: 9905 14:41:43 -71.607447 0.140921 BFGS: 9906 14:41:43 -71.602544 1.119129 BFGS: 9907 14:41:43 -71.607201 1.158572 BFGS: 9908 14:41:43 -71.466228 5.059548 BFGS: 9909 14:41:43 -71.605874 0.272135 BFGS: 9910 14:41:43 -71.606495 0.227579 BFGS: 9911 14:41:43 -71.602061 1.115162 BFGS: 9912 14:41:43 -71.606919 0.196217 BFGS: 9913 14:41:43 -71.607161 0.174559 BFGS: 9914 14:41:43 -71.602063 1.115155 BFGS: 9915 14:41:43 -71.607313 0.158584 BFGS: 9916 14:41:43 -71.607414 0.146011 BFGS: 9917 14:41:43 -71.602316 1.117187 BFGS: 9918 14:41:43 -71.607414 1.160373 BFGS: 9919 14:41:43 -71.465439 5.068133 BFGS: 9920 14:41:44 -71.605819 0.275983 BFGS: 9921 14:41:44 -71.606458 0.230139 BFGS: 9922 14:41:44 -71.602066 1.115106 BFGS: 9923 14:41:44 -71.606898 0.197948 BFGS: 9924 14:41:44 -71.607149 0.175825 BFGS: 9925 14:41:44 -71.602064 1.115067 BFGS: 9926 14:41:44 -71.607305 0.159562 BFGS: 9927 14:41:44 -71.607408 0.146829 BFGS: 9928 14:41:44 -71.602298 1.116942 BFGS: 9929 14:41:44 -71.607452 1.160619 BFGS: 9930 14:41:44 -71.465417 5.068162 BFGS: 9931 14:41:44 -71.595966 2.789623 BFGS: 9932 14:41:44 -71.570752 0.965423 BFGS: 9933 14:41:44 -71.583672 1.000515 BFGS: 9934 14:41:44 -71.558479 3.646871 BFGS: 9935 14:41:44 -71.594046 1.056482 BFGS: 9936 14:41:45 -71.602157 1.115974 BFGS: 9937 14:41:45 -71.488074 4.795321 BFGS: 9938 14:41:45 -71.606964 0.192387 BFGS: 9939 14:41:45 -71.607233 0.167288 BFGS: 9940 14:41:45 -71.602076 1.115292 BFGS: 9941 14:41:45 -71.607360 0.152995 BFGS: 9942 14:41:45 -71.607446 0.141220 BFGS: 9943 14:41:45 -71.602526 1.118929 BFGS: 9944 14:41:45 -71.607212 1.158634 BFGS: 9945 14:41:45 -71.466380 5.057305 BFGS: 9946 14:41:45 -71.605873 0.272222 BFGS: 9947 14:41:46 -71.606494 0.227661 BFGS: 9948 14:41:46 -71.602063 1.115120 BFGS: 9949 14:41:46 -71.606918 0.196280 BFGS: 9950 14:41:46 -71.607161 0.174612 BFGS: 9951 14:41:46 -71.602065 1.115113 BFGS: 9952 14:41:46 -71.607313 0.158632 BFGS: 9953 14:41:46 -71.607414 0.146058 BFGS: 9954 14:41:46 -71.602317 1.117138 BFGS: 9955 14:41:46 -71.607417 1.160358 BFGS: 9956 14:41:46 -71.465627 5.065493 BFGS: 9957 14:41:46 -71.605820 0.275911 BFGS: 9958 14:41:46 -71.606458 0.230115 BFGS: 9959 14:41:46 -71.602068 1.115064 BFGS: 9960 14:41:46 -71.606898 0.197940 BFGS: 9961 14:41:46 -71.607149 0.175827 BFGS: 9962 14:41:46 -71.602066 1.115026 BFGS: 9963 14:41:46 -71.607305 0.159571 BFGS: 9964 14:41:46 -71.607408 0.146845 BFGS: 9965 14:41:46 -71.602300 1.116901 BFGS: 9966 14:41:46 -71.607452 1.160593 BFGS: 9967 14:41:46 -71.465610 5.065485 BFGS: 9968 14:41:46 -71.595977 2.789314 BFGS: 9969 14:41:46 -71.570785 0.965240 BFGS: 9970 14:41:46 -71.583698 1.000476 BFGS: 9971 14:41:46 -71.558524 3.645800 BFGS: 9972 14:41:46 -71.594068 1.056527 BFGS: 9973 14:41:47 -71.602174 1.116052 BFGS: 9974 14:41:47 -71.488188 4.793404 BFGS: 9975 14:41:47 -71.606962 0.192567 BFGS: 9976 14:41:47 -71.607232 0.167453 BFGS: 9977 14:41:47 -71.602077 1.115248 BFGS: 9978 14:41:47 -71.607359 0.153131 BFGS: 9979 14:41:47 -71.607445 0.141351 BFGS: 9980 14:41:47 -71.602520 1.118825 BFGS: 9981 14:41:47 -71.607217 1.158643 BFGS: 9982 14:41:47 -71.466554 5.054830 BFGS: 9983 14:41:47 -71.605873 0.272203 BFGS: 9984 14:41:47 -71.606494 0.227672 BFGS: 9985 14:41:47 -71.602065 1.115079 BFGS: 9986 14:41:47 -71.606918 0.196294 BFGS: 9987 14:41:47 -71.607161 0.174631 BFGS: 9988 14:41:47 -71.602067 1.115073 BFGS: 9989 14:41:48 -71.607313 0.158654 BFGS: 9990 14:41:48 -71.607414 0.146085 BFGS: 9991 14:41:48 -71.602319 1.117096 BFGS: 9992 14:41:48 -71.607418 1.160336 BFGS: 9993 14:41:48 -71.465816 5.062871 BFGS: 9994 14:41:48 -71.605821 0.275823 BFGS: 9995 14:41:48 -71.606459 0.230080 BFGS: 9996 14:41:48 -71.602070 1.115023 BFGS: 9997 14:41:48 -71.606899 0.197925 BFGS: 9998 14:41:48 -71.607149 0.175824 BFGS: 9999 14:41:48 -71.602069 1.114987 BFGS: 10000 14:41:48 -71.607305 0.159578 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.14968250387971932 eV/Angstrom Maximum stress component: 0.019596171076146966 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 1.64737148e-30 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.34616102e-29 5.00000000e-01 2.50000000e-01] [7.95439504e-01 2.50000000e-01 1.25000000e-01] [2.04560496e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.04560496e-01 8.75000000e-01] [7.50000000e-01 7.95439504e-01 8.75000000e-01] [7.04560496e-01 2.50000000e-01 6.25000000e-01] [2.95439504e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 7.04560496e-01 3.75000000e-01] [2.50000000e-01 2.95439504e-01 3.75000000e-01]] cellpar = Cell([[3.740799363028867, -1.4364219667780996e-34, -6.029170768499303e-35], [3.36499296984497e-35, 3.7407993630288665, 4.544543260676896e-16], [7.114323561537847e-34, 8.018124351204509e-16, 6.5876468629975315]]) forces = [[ 5.90194074e-30 -2.21381469e-45 -1.81885797e-29] [ 5.90194074e-30 -2.26627427e-64 -9.51235422e-65] [ 1.18038815e-29 -2.95097037e-30 -3.58501251e-46] [ 3.98176710e-65 4.42645556e-30 5.37751877e-46] [ 1.49682504e-01 1.77058165e-29 -6.23608472e-29] [-1.49682504e-01 4.79532743e-29 2.41248271e-36] [-1.34645172e-36 -1.49682504e-01 -1.81843116e-17] [-2.36077616e-29 1.49682504e-01 1.81843116e-17] [-1.49682504e-01 4.72155317e-29 2.41248271e-36] [ 1.49682504e-01 2.36077572e-29 -2.41248270e-36] [ 3.54116431e-29 -1.49682504e-01 -1.81843116e-17] [-6.49213468e-29 1.49682504e-01 1.81843116e-17]] stress = [ 1.95961711e-02 1.95961711e-02 3.88028278e-03 -4.64135421e-18 -1.28046723e-31 2.90591121e-47] energy per atom = -5.859809010881979 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0