element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 18:19:18 -60.854951 6.138636 BFGS: 1 18:19:18 -61.363268 1.491303 BFGS: 2 18:19:19 -61.390879 4.066999 BFGS: 3 18:19:19 -61.501320 0.594222 BFGS: 4 18:19:20 -61.512167 0.369063 BFGS: 5 18:19:20 -61.519234 1.142911 BFGS: 6 18:19:20 -61.540755 0.672163 BFGS: 7 18:19:21 -61.508380 0.630611 BFGS: 8 18:19:21 -61.516257 0.444274 BFGS: 9 18:19:22 -61.528279 1.058842 BFGS: 10 18:19:22 -61.546121 0.535515 BFGS: 11 18:19:22 -61.520356 0.456205 BFGS: 12 18:19:23 -61.525715 0.331020 BFGS: 13 18:19:23 -61.543288 0.885787 BFGS: 14 18:19:23 -61.554433 0.524912 BFGS: 15 18:19:24 -61.529093 0.358558 BFGS: 16 18:19:24 -61.533881 0.246883 BFGS: 17 18:19:25 -61.557558 0.621507 BFGS: 18 18:19:25 -61.536670 0.179632 BFGS: 19 18:19:25 -61.537183 0.154304 BFGS: 20 18:19:26 -61.557229 0.486251 BFGS: 21 18:19:26 -61.537456 0.140719 BFGS: 22 18:19:27 -61.559329 0.362122 BFGS: 23 18:19:27 -61.559597 0.308726 BFGS: 24 18:19:27 -61.537374 0.187058 BFGS: 25 18:19:28 -61.537525 0.175845 BFGS: 26 18:19:28 -61.558326 0.465694 BFGS: 27 18:19:29 -61.537849 0.158524 BFGS: 28 18:19:29 -61.538035 0.149280 BFGS: 29 18:19:30 -61.554826 0.737643 BFGS: 30 18:19:30 -61.559397 0.434341 BFGS: 31 18:19:30 -61.534592 0.281908 BFGS: 32 18:19:31 -61.536767 0.216536 BFGS: 33 18:19:31 -61.556347 0.704926 BFGS: 34 18:19:32 -61.537898 0.172004 BFGS: 35 18:19:32 -61.560250 0.353109 BFGS: 36 18:19:33 -61.538109 0.164621 BFGS: 37 18:19:33 -61.538227 0.160005 BFGS: 38 18:19:33 -61.555880 0.738736 BFGS: 39 18:19:34 -61.559887 0.410525 BFGS: 40 18:19:34 -61.536033 0.237529 BFGS: 41 18:19:35 -61.537295 0.200448 BFGS: 42 18:19:35 -61.556107 0.730200 BFGS: 43 18:19:36 -61.538102 0.168840 BFGS: 44 18:19:36 -61.560149 0.380927 BFGS: 45 18:19:36 -61.538241 0.162939 BFGS: 46 18:19:37 -61.538329 0.158899 BFGS: 47 18:19:37 -61.554019 0.782388 BFGS: 48 18:19:38 -61.559659 0.431820 BFGS: 49 18:19:38 -61.535846 0.253825 BFGS: 50 18:19:39 -61.537153 0.209423 BFGS: 51 18:19:39 -61.553289 0.797897 BFGS: 52 18:19:39 -61.538067 0.171285 BFGS: 53 18:19:40 -61.560044 0.395032 BFGS: 54 18:19:40 -61.538227 0.164233 BFGS: 55 18:19:41 -61.538329 0.159237 BFGS: 56 18:19:41 -61.552040 0.819685 BFGS: 57 18:19:42 -61.559495 0.444055 BFGS: 58 18:19:42 -61.535316 0.276440 BFGS: 59 18:19:43 -61.536909 0.220708 BFGS: 60 18:19:43 -61.551586 0.826627 BFGS: 61 18:19:44 -61.537990 0.174482 BFGS: 62 18:19:44 -61.560039 0.396611 BFGS: 63 18:19:45 -61.538180 0.166470 BFGS: 64 18:19:45 -61.538301 0.160538 BFGS: 65 18:19:46 -61.551500 0.824563 BFGS: 66 18:19:46 -61.559485 0.444512 BFGS: 67 18:19:47 -61.535015 0.288278 BFGS: 68 18:19:47 -61.536787 0.226230 BFGS: 69 18:19:48 -61.551395 0.824495 BFGS: 70 18:19:48 -61.537955 0.175929 BFGS: 71 18:19:49 -61.560046 0.395298 BFGS: 72 18:19:49 -61.538157 0.167303 BFGS: 73 18:19:50 -61.538285 0.160992 BFGS: 74 18:19:50 -61.551496 0.822176 BFGS: 75 18:19:51 -61.559502 0.443067 BFGS: 76 18:19:51 -61.534929 0.291340 BFGS: 77 18:19:52 -61.536755 0.227634 BFGS: 78 18:19:52 -61.551455 0.821097 BFGS: 79 18:19:53 -61.537945 0.176268 BFGS: 80 18:19:53 -61.560051 0.394355 BFGS: 81 18:19:54 -61.538151 0.167451 BFGS: 82 18:19:54 -61.538280 0.161056 BFGS: 83 18:19:55 -61.551519 0.820995 BFGS: 84 18:19:55 -61.559509 0.442386 BFGS: 85 18:19:56 -61.534915 0.291653 BFGS: 86 18:19:56 -61.536749 0.227834 BFGS: 87 18:19:57 -61.551476 0.820155 BFGS: 88 18:19:57 -61.537943 0.176315 BFGS: 89 18:19:58 -61.560052 0.394125 BFGS: 90 18:19:58 -61.538149 0.167427 BFGS: 91 18:19:59 -61.538279 0.161019 BFGS: 92 18:19:59 -61.551523 0.820801 BFGS: 93 18:20:00 -61.559511 0.442205 BFGS: 94 18:20:00 -61.534916 0.291335 BFGS: 95 18:20:01 -61.536750 0.227767 BFGS: 96 18:20:01 -61.551472 0.820248 BFGS: 97 18:20:01 -61.537944 0.176320 BFGS: 98 18:20:02 -61.560052 0.394119 BFGS: 99 18:20:02 -61.538149 0.167390 BFGS: 100 18:20:03 -61.538279 0.160983 BFGS: 101 18:20:03 -61.551520 0.820881 BFGS: 102 18:20:04 -61.559511 0.442176 BFGS: 103 18:20:04 -61.534921 0.290954 BFGS: 104 18:20:05 -61.536751 0.227674 BFGS: 105 18:20:05 -61.551462 0.820546 BFGS: 106 18:20:06 -61.537944 0.176332 BFGS: 107 18:20:06 -61.560052 0.394152 BFGS: 108 18:20:07 -61.538150 0.167365 BFGS: 109 18:20:07 -61.538279 0.160959 BFGS: 110 18:20:08 -61.551517 0.820956 BFGS: 111 18:20:08 -61.559511 0.442183 BFGS: 112 18:20:09 -61.534924 0.290652 BFGS: 113 18:20:09 -61.536752 0.227614 BFGS: 114 18:20:10 -61.551454 0.820787 BFGS: 115 18:20:10 -61.537944 0.176357 BFGS: 116 18:20:11 -61.560052 0.394167 BFGS: 117 18:20:11 -61.538150 0.167352 BFGS: 118 18:20:12 -61.538279 0.160946 BFGS: 119 18:20:12 -61.551516 0.820975 BFGS: 120 18:20:13 -61.559511 0.442188 BFGS: 121 18:20:13 -61.534925 0.290435 BFGS: 122 18:20:14 -61.536753 0.227586 BFGS: 123 18:20:14 -61.551449 0.820938 BFGS: 124 18:20:15 -61.537944 0.176390 BFGS: 125 18:20:15 -61.560052 0.394160 BFGS: 126 18:20:16 -61.538150 0.167348 BFGS: 127 18:20:16 -61.538279 0.160938 BFGS: 128 18:20:17 -61.551515 0.820948 BFGS: 129 18:20:17 -61.559511 0.442185 BFGS: 130 18:20:18 -61.534925 0.290275 BFGS: 131 18:20:18 -61.536753 0.227577 BFGS: 132 18:20:19 -61.551445 0.821026 BFGS: 133 18:20:19 -61.537944 0.176426 BFGS: 134 18:20:20 -61.560052 0.394138 BFGS: 135 18:20:20 -61.538150 0.167348 BFGS: 136 18:20:21 -61.538279 0.160934 BFGS: 137 18:20:21 -61.551516 0.820900 BFGS: 138 18:20:22 -61.559511 0.442175 BFGS: 139 18:20:22 -61.534924 0.290148 BFGS: 140 18:20:23 -61.536752 0.227576 BFGS: 141 18:20:23 -61.551442 0.821078 BFGS: 142 18:20:24 -61.537944 0.176463 BFGS: 143 18:20:24 -61.560053 0.394109 BFGS: 144 18:20:25 -61.538149 0.167350 BFGS: 145 18:20:25 -61.538279 0.160931 BFGS: 146 18:20:25 -61.551516 0.820842 BFGS: 147 18:20:26 -61.559511 0.442162 BFGS: 148 18:20:26 -61.534924 0.290038 BFGS: 149 18:20:27 -61.536752 0.227579 BFGS: 150 18:20:27 -61.551439 0.821113 BFGS: 151 18:20:28 -61.537944 0.176498 BFGS: 152 18:20:28 -61.560053 0.394076 BFGS: 153 18:20:29 -61.538149 0.167352 BFGS: 154 18:20:29 -61.538279 0.160928 BFGS: 155 18:20:30 -61.551517 0.820784 BFGS: 156 18:20:30 -61.559511 0.442148 BFGS: 157 18:20:31 -61.534923 0.289939 BFGS: 158 18:20:31 -61.536752 0.227582 BFGS: 159 18:20:32 -61.551437 0.821140 BFGS: 160 18:20:32 -61.537943 0.176533 BFGS: 161 18:20:33 -61.560053 0.394042 BFGS: 162 18:20:33 -61.538149 0.167356 BFGS: 163 18:20:34 -61.538278 0.160927 BFGS: 164 18:20:34 -61.551517 0.820728 BFGS: 165 18:20:34 -61.559511 0.442133 BFGS: 166 18:20:35 -61.534922 0.289848 BFGS: 167 18:20:35 -61.536751 0.227585 BFGS: 168 18:20:36 -61.551434 0.821163 BFGS: 169 18:20:36 -61.537943 0.176565 BFGS: 170 18:20:37 -61.560053 0.394007 BFGS: 171 18:20:37 -61.538149 0.167359 BFGS: 172 18:20:38 -61.538278 0.160925 BFGS: 173 18:20:38 -61.551518 0.820673 BFGS: 174 18:20:39 -61.559511 0.442119 BFGS: 175 18:20:39 -61.534922 0.289763 BFGS: 176 18:20:40 -61.536751 0.227587 BFGS: 177 18:20:40 -61.551432 0.821183 BFGS: 178 18:20:41 -61.537943 0.176597 BFGS: 179 18:20:41 -61.560054 0.393973 BFGS: 180 18:20:42 -61.538149 0.167363 BFGS: 181 18:20:42 -61.538278 0.160924 BFGS: 182 18:20:43 -61.551519 0.820622 BFGS: 183 18:20:43 -61.559511 0.442104 BFGS: 184 18:20:44 -61.534921 0.289683 BFGS: 185 18:20:44 -61.536751 0.227589 BFGS: 186 18:20:45 -61.551431 0.821201 BFGS: 187 18:20:45 -61.537943 0.176627 BFGS: 188 18:20:46 -61.560054 0.393938 BFGS: 189 18:20:46 -61.538149 0.167368 BFGS: 190 18:20:47 -61.538278 0.160924 BFGS: 191 18:20:47 -61.551519 0.820572 BFGS: 192 18:20:48 -61.559511 0.442091 BFGS: 193 18:20:48 -61.534920 0.289610 BFGS: 194 18:20:49 -61.536750 0.227591 BFGS: 195 18:20:49 -61.551429 0.821216 BFGS: 196 18:20:50 -61.537943 0.176655 BFGS: 197 18:20:50 -61.560054 0.393904 BFGS: 198 18:20:51 -61.538149 0.167372 BFGS: 199 18:20:51 -61.538278 0.160924 BFGS: 200 18:20:52 -61.551520 0.820523 BFGS: 201 18:20:52 -61.559511 0.442077 BFGS: 202 18:20:53 -61.534920 0.289541 BFGS: 203 18:20:53 -61.536750 0.227592 BFGS: 204 18:20:53 -61.551427 0.821229 BFGS: 205 18:20:54 -61.537943 0.176683 BFGS: 206 18:20:54 -61.560055 0.393870 BFGS: 207 18:20:55 -61.538149 0.167377 BFGS: 208 18:20:55 -61.538278 0.160924 BFGS: 209 18:20:56 -61.551521 0.820476 BFGS: 210 18:20:56 -61.559511 0.442064 BFGS: 211 18:20:57 -61.534919 0.289477 BFGS: 212 18:20:57 -61.536750 0.227594 BFGS: 213 18:20:58 -61.551426 0.821240 BFGS: 214 18:20:58 -61.537942 0.176710 BFGS: 215 18:20:59 -61.560055 0.393836 BFGS: 216 18:20:59 -61.538148 0.167382 BFGS: 217 18:21:00 -61.538278 0.160925 BFGS: 218 18:21:00 -61.551522 0.820430 BFGS: 219 18:21:01 -61.559511 0.442051 BFGS: 220 18:21:01 -61.534918 0.289418 BFGS: 221 18:21:02 -61.536750 0.227595 BFGS: 222 18:21:02 -61.551424 0.821249 BFGS: 223 18:21:03 -61.537942 0.176736 BFGS: 224 18:21:03 -61.560055 0.393803 BFGS: 225 18:21:04 -61.538148 0.167387 BFGS: 226 18:21:04 -61.538278 0.160925 BFGS: 227 18:21:05 -61.551522 0.820386 BFGS: 228 18:21:05 -61.559511 0.442039 BFGS: 229 18:21:06 -61.534918 0.289362 BFGS: 230 18:21:06 -61.536749 0.227597 BFGS: 231 18:21:07 -61.551423 0.821256 BFGS: 232 18:21:07 -61.537942 0.176761 BFGS: 233 18:21:08 -61.560055 0.393769 BFGS: 234 18:21:08 -61.538148 0.167392 BFGS: 235 18:21:09 -61.538278 0.160926 BFGS: 236 18:21:09 -61.551523 0.820342 BFGS: 237 18:21:10 -61.559511 0.442026 BFGS: 238 18:21:10 -61.534917 0.289310 BFGS: 239 18:21:11 -61.536749 0.227598 BFGS: 240 18:21:11 -61.551422 0.821262 BFGS: 241 18:21:12 -61.537942 0.176785 BFGS: 242 18:21:13 -61.560056 0.393737 BFGS: 243 18:21:13 -61.538148 0.167397 BFGS: 244 18:21:14 -61.538277 0.160928 BFGS: 245 18:21:14 -61.551524 0.820299 BFGS: 246 18:21:15 -61.559512 0.442014 BFGS: 247 18:21:15 -61.534916 0.289261 BFGS: 248 18:21:16 -61.536749 0.227600 BFGS: 249 18:21:16 -61.551421 0.821267 BFGS: 250 18:21:17 -61.537942 0.176808 BFGS: 251 18:21:17 -61.560056 0.393704 BFGS: 252 18:21:18 -61.538148 0.167403 BFGS: 253 18:21:19 -61.538277 0.160929 BFGS: 254 18:21:19 -61.551525 0.820258 BFGS: 255 18:21:20 -61.559512 0.442002 BFGS: 256 18:21:20 -61.534916 0.289215 BFGS: 257 18:21:21 -61.536749 0.227601 BFGS: 258 18:21:21 -61.551420 0.821271 BFGS: 259 18:21:22 -61.537942 0.176831 BFGS: 260 18:21:22 -61.560056 0.393672 BFGS: 261 18:21:23 -61.538148 0.167408 BFGS: 262 18:21:23 -61.538277 0.160930 BFGS: 263 18:21:24 -61.551526 0.820217 BFGS: 264 18:21:25 -61.559512 0.441991 BFGS: 265 18:21:25 -61.534915 0.289172 BFGS: 266 18:21:26 -61.536748 0.227603 BFGS: 267 18:21:26 -61.551419 0.821274 BFGS: 268 18:21:27 -61.537942 0.176852 BFGS: 269 18:21:27 -61.560056 0.393641 BFGS: 270 18:21:28 -61.538148 0.167413 BFGS: 271 18:21:28 -61.538277 0.160932 BFGS: 272 18:21:29 -61.551527 0.820177 BFGS: 273 18:21:29 -61.559512 0.441979 BFGS: 274 18:21:30 -61.534915 0.289131 BFGS: 275 18:21:31 -61.536748 0.227604 BFGS: 276 18:21:31 -61.551418 0.821276 BFGS: 277 18:21:32 -61.537941 0.176873 BFGS: 278 18:21:32 -61.560057 0.393610 BFGS: 279 18:21:33 -61.538148 0.167419 BFGS: 280 18:21:33 -61.538277 0.160934 BFGS: 281 18:21:34 -61.551528 0.820138 BFGS: 282 18:21:34 -61.559512 0.441968 BFGS: 283 18:21:35 -61.534914 0.289093 BFGS: 284 18:21:36 -61.536748 0.227606 BFGS: 285 18:21:36 -61.551417 0.821277 BFGS: 286 18:21:37 -61.537941 0.176894 BFGS: 287 18:21:37 -61.560057 0.393580 BFGS: 288 18:21:38 -61.538147 0.167424 BFGS: 289 18:21:38 -61.538277 0.160935 BFGS: 290 18:21:39 -61.551528 0.820099 BFGS: 291 18:21:39 -61.559512 0.441957 BFGS: 292 18:21:40 -61.534914 0.289057 BFGS: 293 18:21:41 -61.536748 0.227607 BFGS: 294 18:21:41 -61.551416 0.821277 BFGS: 295 18:21:42 -61.537941 0.176914 BFGS: 296 18:21:42 -61.560057 0.393550 BFGS: 297 18:21:43 -61.538147 0.167429 BFGS: 298 18:21:43 -61.538277 0.160937 BFGS: 299 18:21:44 -61.551529 0.820062 BFGS: 300 18:21:45 -61.559512 0.441947 BFGS: 301 18:21:45 -61.534913 0.289023 BFGS: 302 18:21:46 -61.536747 0.227609 BFGS: 303 18:21:46 -61.551415 0.821277 BFGS: 304 18:21:47 -61.537941 0.176933 BFGS: 305 18:21:48 -61.560057 0.393520 BFGS: 306 18:21:48 -61.538147 0.167435 BFGS: 307 18:21:49 -61.538277 0.160939 BFGS: 308 18:21:49 -61.551530 0.820025 BFGS: 309 18:21:50 -61.559512 0.441936 BFGS: 310 18:21:50 -61.534912 0.288990 BFGS: 311 18:21:51 -61.536747 0.227610 BFGS: 312 18:21:52 -61.551415 0.821276 BFGS: 313 18:21:52 -61.537941 0.176952 BFGS: 314 18:21:53 -61.560058 0.393491 BFGS: 315 18:21:53 -61.538147 0.167440 BFGS: 316 18:21:54 -61.538277 0.160941 BFGS: 317 18:21:54 -61.551531 0.819988 BFGS: 318 18:21:55 -61.559512 0.441926 BFGS: 319 18:21:55 -61.534912 0.288960 BFGS: 320 18:21:56 -61.536747 0.227612 BFGS: 321 18:21:57 -61.551414 0.821275 BFGS: 322 18:21:57 -61.537941 0.176970 BFGS: 323 18:21:58 -61.560058 0.393463 BFGS: 324 18:21:58 -61.538147 0.167445 BFGS: 325 18:21:59 -61.538277 0.160943 BFGS: 326 18:21:59 -61.551532 0.819953 BFGS: 327 18:22:00 -61.559512 0.441916 BFGS: 328 18:22:00 -61.534911 0.288931 BFGS: 329 18:22:01 -61.536747 0.227613 BFGS: 330 18:22:01 -61.551413 0.821274 BFGS: 331 18:22:02 -61.537941 0.176987 BFGS: 332 18:22:02 -61.560058 0.393435 BFGS: 333 18:22:03 -61.538147 0.167451 BFGS: 334 18:22:04 -61.538277 0.160945 BFGS: 335 18:22:04 -61.551533 0.819918 BFGS: 336 18:22:05 -61.559513 0.441906 BFGS: 337 18:22:05 -61.534911 0.288903 BFGS: 338 18:22:06 -61.536746 0.227615 BFGS: 339 18:22:06 -61.551413 0.821272 BFGS: 340 18:22:07 -61.537940 0.177004 BFGS: 341 18:22:07 -61.560058 0.393407 BFGS: 342 18:22:08 -61.538147 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0.178158 BFGS: 9881 19:31:42 -61.560077 0.391095 BFGS: 9882 19:31:42 -61.538139 0.167994 BFGS: 9883 19:31:43 -61.538269 0.161265 BFGS: 9884 19:31:43 -61.551664 0.816038 BFGS: 9885 19:31:43 -61.559523 0.441026 BFGS: 9886 19:31:44 -61.534864 0.288328 BFGS: 9887 19:31:44 -61.536728 0.227873 BFGS: 9888 19:31:45 -61.551408 0.820441 BFGS: 9889 19:31:45 -61.537930 0.178158 BFGS: 9890 19:31:45 -61.560077 0.391095 BFGS: 9891 19:31:46 -61.538139 0.167994 BFGS: 9892 19:31:46 -61.538269 0.161265 BFGS: 9893 19:31:47 -61.551664 0.816037 BFGS: 9894 19:31:47 -61.559523 0.441025 BFGS: 9895 19:31:48 -61.534864 0.288328 BFGS: 9896 19:31:48 -61.536728 0.227873 BFGS: 9897 19:31:48 -61.551408 0.820441 BFGS: 9898 19:31:49 -61.537930 0.178158 BFGS: 9899 19:31:49 -61.560077 0.391095 BFGS: 9900 19:31:50 -61.538139 0.167994 BFGS: 9901 19:31:50 -61.538269 0.161265 BFGS: 9902 19:31:50 -61.551664 0.816037 BFGS: 9903 19:31:51 -61.559523 0.441025 BFGS: 9904 19:31:51 -61.534864 0.288328 BFGS: 9905 19:31:52 -61.536728 0.227873 BFGS: 9906 19:31:52 -61.551408 0.820441 BFGS: 9907 19:31:52 -61.537930 0.178158 BFGS: 9908 19:31:53 -61.560077 0.391095 BFGS: 9909 19:31:53 -61.538139 0.167994 BFGS: 9910 19:31:54 -61.538269 0.161265 BFGS: 9911 19:31:54 -61.551664 0.816037 BFGS: 9912 19:31:55 -61.559523 0.441025 BFGS: 9913 19:31:55 -61.534864 0.288328 BFGS: 9914 19:31:55 -61.536728 0.227873 BFGS: 9915 19:31:56 -61.551408 0.820441 BFGS: 9916 19:31:56 -61.537930 0.178158 BFGS: 9917 19:31:57 -61.560077 0.391094 BFGS: 9918 19:31:57 -61.538139 0.167994 BFGS: 9919 19:31:58 -61.538269 0.161265 BFGS: 9920 19:31:58 -61.551664 0.816036 BFGS: 9921 19:31:58 -61.559523 0.441025 BFGS: 9922 19:31:59 -61.534864 0.288328 BFGS: 9923 19:31:59 -61.536728 0.227873 BFGS: 9924 19:32:00 -61.551408 0.820441 BFGS: 9925 19:32:00 -61.537930 0.178158 BFGS: 9926 19:32:00 -61.560077 0.391094 BFGS: 9927 19:32:01 -61.538139 0.167994 BFGS: 9928 19:32:01 -61.538269 0.161265 BFGS: 9929 19:32:02 -61.551664 0.816036 BFGS: 9930 19:32:02 -61.559523 0.441025 BFGS: 9931 19:32:02 -61.534864 0.288328 BFGS: 9932 19:32:03 -61.536728 0.227873 BFGS: 9933 19:32:03 -61.551408 0.820441 BFGS: 9934 19:32:04 -61.537930 0.178158 BFGS: 9935 19:32:04 -61.560077 0.391094 BFGS: 9936 19:32:04 -61.538139 0.167994 BFGS: 9937 19:32:05 -61.538269 0.161265 BFGS: 9938 19:32:05 -61.551664 0.816035 BFGS: 9939 19:32:06 -61.559523 0.441025 BFGS: 9940 19:32:06 -61.534864 0.288328 BFGS: 9941 19:32:07 -61.536728 0.227873 BFGS: 9942 19:32:07 -61.551408 0.820441 BFGS: 9943 19:32:07 -61.537930 0.178158 BFGS: 9944 19:32:08 -61.560077 0.391094 BFGS: 9945 19:32:08 -61.538139 0.167994 BFGS: 9946 19:32:09 -61.538269 0.161265 BFGS: 9947 19:32:09 -61.551664 0.816035 BFGS: 9948 19:32:09 -61.559523 0.441025 BFGS: 9949 19:32:10 -61.534864 0.288328 BFGS: 9950 19:32:10 -61.536728 0.227873 BFGS: 9951 19:32:11 -61.551408 0.820441 BFGS: 9952 19:32:11 -61.537930 0.178158 BFGS: 9953 19:32:12 -61.560077 0.391094 BFGS: 9954 19:32:12 -61.538139 0.167994 BFGS: 9955 19:32:12 -61.538269 0.161265 BFGS: 9956 19:32:13 -61.551664 0.816035 BFGS: 9957 19:32:13 -61.559523 0.441025 BFGS: 9958 19:32:14 -61.534864 0.288328 BFGS: 9959 19:32:14 -61.536728 0.227873 BFGS: 9960 19:32:14 -61.551408 0.820441 BFGS: 9961 19:32:15 -61.537930 0.178158 BFGS: 9962 19:32:15 -61.560077 0.391094 BFGS: 9963 19:32:16 -61.538139 0.167994 BFGS: 9964 19:32:16 -61.538269 0.161265 BFGS: 9965 19:32:17 -61.551665 0.816034 BFGS: 9966 19:32:17 -61.559523 0.441025 BFGS: 9967 19:32:17 -61.534864 0.288328 BFGS: 9968 19:32:18 -61.536728 0.227873 BFGS: 9969 19:32:18 -61.551408 0.820441 BFGS: 9970 19:32:19 -61.537930 0.178159 BFGS: 9971 19:32:19 -61.560077 0.391093 BFGS: 9972 19:32:19 -61.538139 0.167994 BFGS: 9973 19:32:20 -61.538269 0.161265 BFGS: 9974 19:32:20 -61.551665 0.816034 BFGS: 9975 19:32:21 -61.559523 0.441025 BFGS: 9976 19:32:21 -61.534864 0.288328 BFGS: 9977 19:32:22 -61.536728 0.227873 BFGS: 9978 19:32:22 -61.551408 0.820441 BFGS: 9979 19:32:23 -61.537930 0.178159 BFGS: 9980 19:32:23 -61.560077 0.391093 BFGS: 9981 19:32:24 -61.538139 0.167994 BFGS: 9982 19:32:24 -61.538269 0.161265 BFGS: 9983 19:32:25 -61.551665 0.816033 BFGS: 9984 19:32:25 -61.559523 0.441025 BFGS: 9985 19:32:25 -61.534864 0.288328 BFGS: 9986 19:32:26 -61.536728 0.227873 BFGS: 9987 19:32:26 -61.551408 0.820440 BFGS: 9988 19:32:27 -61.537930 0.178159 BFGS: 9989 19:32:27 -61.560077 0.391093 BFGS: 9990 19:32:28 -61.538139 0.167994 BFGS: 9991 19:32:28 -61.538269 0.161265 BFGS: 9992 19:32:29 -61.551665 0.816033 BFGS: 9993 19:32:29 -61.559523 0.441025 BFGS: 9994 19:32:30 -61.534864 0.288328 BFGS: 9995 19:32:30 -61.536728 0.227873 BFGS: 9996 19:32:30 -61.551408 0.820440 BFGS: 9997 19:32:31 -61.537930 0.178159 BFGS: 9998 19:32:31 -61.560077 0.391093 BFGS: 9999 19:32:32 -61.538139 0.167994 BFGS: 10000 19:32:32 -61.538269 0.161265 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.13584754188987663 eV/Angstrom Maximum stress component: 0.02417038077223693 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.87564721e-01 9.27754508e-34 9.54413159e-34] [4.12435279e-01 8.42368068e-34 0.00000000e+00] [8.75647212e-02 5.00000000e-01 8.81071587e-34] [9.12435279e-01 5.00000000e-01 0.00000000e+00] [6.90137760e-01 0.00000000e+00 5.00000000e-01] [3.09862240e-01 0.00000000e+00 5.00000000e-01] [1.90137760e-01 5.00000000e-01 5.00000000e-01] [8.09862240e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.901934054352804, 8.400596966496306e-35, 0.0], [6.041791418401545e-35, 2.6608991310605936, 0.0], [0.0, 0.0, 2.565371186958521]]) forces = [[ 1.17532849e-01 -1.63978075e-32 0.00000000e+00] [-1.17532849e-01 -1.24949929e-36 0.00000000e+00] [ 1.17532849e-01 -1.63978075e-32 0.00000000e+00] [-1.17532849e-01 -1.24949929e-36 0.00000000e+00] [ 1.35847542e-01 1.44420396e-36 0.00000000e+00] [-1.35847542e-01 -1.44420396e-36 0.00000000e+00] [ 1.35847542e-01 1.44420396e-36 0.00000000e+00] [-1.35847542e-01 -1.44420396e-36 0.00000000e+00]] stress = [-2.41703808e-02 -7.82448218e-04 -1.73038502e-02 0.00000000e+00 0.00000000e+00 5.46793901e-37] energy per atom = -7.5946074225899505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0