element(s): ['C', 'O'] AFLOW prototype label: A3B2_oP40_62_a3cd_2cd Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.417', '1.2462801', '0.51390036', '0.13628734', '0.80212272', '0.21390477', '0.98674734', '0.28897058', '0.17535903', '0.065214086', '0.63088854', '0.35818367', '0.34940152', '0.42404466', '0.50336923', '0.68694013', '0.35423683', '0.5064851', '0.85993584'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.13628734 0.25 0.80212272] [0.21390477 0.25 0.98674734] [0.28897058 0.25 0.17535903] [0.42404466 0.50336923 0.68694013] [0.06521409 0.25 0.63088854] [0.35818367 0.25 0.34940152] [0.35423683 0.5064851 0.85993584]] spacegroup = 62 cell = [[10.417, 0, 0], [0, 12.9825, 0], [0, 0, 5.3533]] ========================================= Step Time Energy fmax BFGS: 0 15:15:49 -241.248614 19.588033 BFGS: 1 15:15:49 -250.262729 3.895932 BFGS: 2 15:15:49 -257.823395 5.499859 BFGS: 3 15:15:49 -259.551593 8.789016 BFGS: 4 15:15:50 -257.680236 11.528619 BFGS: 5 15:15:50 -259.973440 5.238649 BFGS: 6 15:15:50 -259.664287 8.692042 BFGS: 7 15:15:50 -258.342487 12.347750 BFGS: 8 15:15:50 -259.621274 9.995163 BFGS: 9 15:15:50 -259.409284 10.762629 BFGS: 10 15:15:50 -260.498885 0.802798 BFGS: 11 15:15:50 -260.507619 0.500082 BFGS: 12 15:15:50 -260.509878 0.174355 BFGS: 13 15:15:50 -260.511217 0.069706 BFGS: 14 15:15:50 -260.511655 0.090935 BFGS: 15 15:15:50 -260.513074 0.120182 BFGS: 16 15:15:50 -260.516012 0.192777 BFGS: 17 15:15:50 -260.523432 0.333534 BFGS: 18 15:15:50 -260.531462 0.417290 BFGS: 19 15:15:50 -260.540493 0.462483 BFGS: 20 15:15:50 -260.550178 0.487224 BFGS: 21 15:15:51 -260.560176 0.494326 BFGS: 22 15:15:51 -260.570459 0.488154 BFGS: 23 15:15:51 -260.580858 0.472779 BFGS: 24 15:15:51 -260.591244 0.450983 BFGS: 25 15:15:51 -260.601519 0.424802 BFGS: 26 15:15:51 -260.611615 0.395768 BFGS: 27 15:15:51 -260.621486 0.365045 BFGS: 28 15:15:51 -260.631105 0.333532 BFGS: 29 15:15:51 -260.640461 0.301953 BFGS: 30 15:15:52 -260.649551 0.270860 BFGS: 31 15:15:52 -260.658504 0.240812 BFGS: 32 15:15:52 -260.673107 0.238961 BFGS: 33 15:15:52 -260.681715 0.227470 BFGS: 34 15:15:52 -260.690028 0.227247 BFGS: 35 15:15:52 -260.698097 0.224444 BFGS: 36 15:15:52 -260.705941 0.221724 BFGS: 37 15:15:52 -260.713607 0.217849 BFGS: 38 15:15:52 -260.721208 0.212405 BFGS: 39 15:15:53 -260.728487 0.217715 BFGS: 40 15:15:53 -260.735909 0.206457 BFGS: 41 15:15:53 -260.743181 0.205314 BFGS: 42 15:15:53 -260.759319 0.193912 BFGS: 43 15:15:53 -260.768074 0.201068 BFGS: 44 15:15:53 -260.774581 0.216282 BFGS: 45 15:15:53 -260.780819 0.230531 BFGS: 46 15:15:54 -260.793113 0.245321 BFGS: 47 15:15:54 -260.799045 0.248386 BFGS: 48 15:15:54 -260.805086 0.251214 BFGS: 49 15:15:54 -260.811178 0.249036 BFGS: 50 15:15:55 -260.817525 0.241099 BFGS: 51 15:15:55 -260.823655 0.227412 BFGS: 52 15:15:55 -260.837697 0.198578 BFGS: 53 15:15:55 -260.847789 0.261249 BFGS: 54 15:15:55 -260.855625 0.208068 BFGS: 55 15:15:55 -260.862629 0.241899 BFGS: 56 15:15:55 -260.862921 0.168974 BFGS: 57 15:15:55 -260.867452 0.142949 BFGS: 58 15:15:56 -260.861949 0.089158 BFGS: 59 15:15:56 -260.863004 0.055180 BFGS: 60 15:15:56 -260.864049 0.068134 BFGS: 61 15:15:56 -260.868009 0.161810 BFGS: 62 15:15:56 -260.877252 0.190808 BFGS: 63 15:15:56 -260.894844 0.196430 BFGS: 64 15:15:56 -260.900621 0.179840 BFGS: 65 15:15:56 -260.906458 0.219478 BFGS: 66 15:15:56 -260.912689 0.244149 BFGS: 67 15:15:57 -260.919310 0.256734 BFGS: 68 15:15:57 -260.917496 0.269957 BFGS: 69 15:15:57 -260.928904 0.310206 BFGS: 70 15:15:57 -260.932215 0.241202 BFGS: 71 15:15:58 -260.949312 0.244541 BFGS: 72 15:15:58 -260.953241 0.102538 BFGS: 73 15:15:58 -260.969311 0.066743 BFGS: 74 15:15:58 -260.955853 0.072250 BFGS: 75 15:15:58 -260.956499 0.076415 BFGS: 76 15:15:59 -260.958185 0.134972 BFGS: 77 15:15:59 -260.974160 0.108052 BFGS: 78 15:15:59 -260.970519 0.268640 BFGS: 79 15:15:59 -260.974732 0.219716 BFGS: 80 15:15:59 -260.979549 0.235123 BFGS: 81 15:15:59 -260.984212 0.240638 BFGS: 82 15:16:00 -260.988798 0.238635 BFGS: 83 15:16:00 -260.999537 0.272393 BFGS: 84 15:16:00 -260.996660 0.262263 BFGS: 85 15:16:00 -261.000828 0.274021 BFGS: 86 15:16:00 -261.004862 0.270181 BFGS: 87 15:16:00 -261.008582 0.258925 BFGS: 88 15:16:00 -261.011935 0.235366 BFGS: 89 15:16:01 -261.014767 0.200354 BFGS: 90 15:16:01 -261.016877 0.135296 BFGS: 91 15:16:01 -261.030694 0.090522 BFGS: 92 15:16:01 -261.031264 0.111179 BFGS: 93 15:16:01 -261.031483 0.080131 BFGS: 94 15:16:01 -261.032103 0.063669 BFGS: 95 15:16:01 -261.033201 0.059922 BFGS: 96 15:16:01 -261.035321 0.103134 BFGS: 97 15:16:01 -261.038082 0.157374 BFGS: 98 15:16:01 -261.040060 0.172255 BFGS: 99 15:16:01 -261.041970 0.176424 BFGS: 100 15:16:02 -261.025494 0.167771 BFGS: 101 15:16:02 -261.027428 0.148901 BFGS: 102 15:16:02 -261.029249 0.136308 BFGS: 103 15:16:02 -261.049336 0.122364 BFGS: 104 15:16:02 -261.059315 0.118169 BFGS: 105 15:16:02 -261.060083 0.103400 BFGS: 106 15:16:02 -261.060786 0.121723 BFGS: 107 15:16:02 -261.062606 0.108921 BFGS: 108 15:16:03 -261.063391 0.077087 BFGS: 109 15:16:03 -261.063197 0.082489 BFGS: 110 15:16:03 -261.063718 0.067506 BFGS: 111 15:16:03 -261.063726 0.085332 BFGS: 112 15:16:03 -261.064211 0.051168 BFGS: 113 15:16:03 -261.064358 0.032576 BFGS: 114 15:16:03 -261.079638 0.051397 BFGS: 115 15:16:04 -261.064758 0.035683 BFGS: 116 15:16:04 -261.079933 0.068913 BFGS: 117 15:16:04 -261.064922 0.045810 BFGS: 118 15:16:04 -261.080080 0.075410 BFGS: 119 15:16:04 -261.065030 0.047660 BFGS: 120 15:16:04 -261.080229 0.047972 BFGS: 121 15:16:05 -261.080358 0.032171 BFGS: 122 15:16:05 -261.081650 0.067728 BFGS: 123 15:16:05 -261.082799 0.084949 BFGS: 124 15:16:05 -261.075898 0.102628 BFGS: 125 15:16:05 -261.076894 0.088739 BFGS: 126 15:16:05 -261.077812 0.067594 BFGS: 127 15:16:05 -261.078633 0.072230 BFGS: 128 15:16:05 -261.079366 0.076657 BFGS: 129 15:16:05 -261.080040 0.080762 BFGS: 130 15:16:05 -261.080648 0.084687 BFGS: 131 15:16:06 -261.081198 0.088407 BFGS: 132 15:16:06 -261.081713 0.091935 BFGS: 133 15:16:06 -261.082206 0.095436 BFGS: 134 15:16:06 -261.082608 0.098889 BFGS: 135 15:16:06 -261.083031 0.101114 BFGS: 136 15:16:06 -261.083504 0.102588 BFGS: 137 15:16:06 -261.084079 0.101020 BFGS: 138 15:16:07 -261.084828 0.092955 BFGS: 139 15:16:07 -261.073282 0.095823 BFGS: 140 15:16:07 -261.058223 0.121990 BFGS: 141 15:16:07 -261.075281 0.078754 BFGS: 142 15:16:07 -261.075828 0.080915 BFGS: 143 15:16:07 -261.077831 0.116014 BFGS: 144 15:16:07 -261.063327 0.173306 BFGS: 145 15:16:07 -261.064221 0.106388 BFGS: 146 15:16:07 -261.064819 0.087037 BFGS: 147 15:16:07 -261.065227 0.104088 BFGS: 148 15:16:07 -261.065619 0.118594 BFGS: 149 15:16:07 -261.066042 0.128791 BFGS: 150 15:16:08 -261.066487 0.136035 BFGS: 151 15:16:08 -261.066996 0.142547 BFGS: 152 15:16:08 -261.067559 0.147680 BFGS: 153 15:16:08 -261.068168 0.151849 BFGS: 154 15:16:08 -261.068818 0.154949 BFGS: 155 15:16:08 -261.069498 0.156755 BFGS: 156 15:16:08 -261.070206 0.156913 BFGS: 157 15:16:08 -261.079240 0.154344 BFGS: 158 15:16:08 -261.053963 0.174585 BFGS: 159 15:16:09 -261.063042 0.109988 BFGS: 160 15:16:09 -261.073258 0.089216 BFGS: 161 15:16:09 -261.073369 0.082899 BFGS: 162 15:16:09 -261.073609 0.083998 BFGS: 163 15:16:09 -261.082293 0.096413 BFGS: 164 15:16:09 -261.064147 0.078183 BFGS: 165 15:16:09 -261.073737 0.117343 BFGS: 166 15:16:10 -261.074557 0.059569 BFGS: 167 15:16:10 -261.074656 0.049392 BFGS: 168 15:16:10 -261.068371 0.103281 BFGS: 169 15:16:10 -261.068480 0.049871 BFGS: 170 15:16:11 -261.068520 0.045757 BFGS: 171 15:16:11 -261.076610 0.098035 BFGS: 172 15:16:11 -261.068602 0.087760 BFGS: 173 15:16:11 -261.074532 0.065555 BFGS: 174 15:16:11 -261.074805 0.050010 BFGS: 175 15:16:11 -261.068377 0.094477 BFGS: 176 15:16:12 -261.068584 0.042455 BFGS: 177 15:16:12 -261.068645 0.039088 BFGS: 178 15:16:12 -261.067872 0.110586 BFGS: 179 15:16:12 -261.068456 0.094077 BFGS: 180 15:16:12 -261.074746 0.054629 BFGS: 181 15:16:13 -261.068604 0.044695 BFGS: 182 15:16:13 -261.068089 0.107367 BFGS: 183 15:16:13 -261.068634 0.090543 BFGS: 184 15:16:13 -261.074582 0.062025 BFGS: 185 15:16:13 -261.068535 0.048927 BFGS: 186 15:16:13 -261.068214 0.104518 BFGS: 187 15:16:13 -261.068733 0.039003 BFGS: 188 15:16:13 -261.068607 0.092118 BFGS: 189 15:16:13 -261.068707 0.089042 BFGS: 190 15:16:13 -261.074444 0.068887 BFGS: 191 15:16:14 -261.068492 0.052509 BFGS: 192 15:16:14 -261.068123 0.106846 BFGS: 193 15:16:14 -261.068737 0.040180 BFGS: 194 15:16:14 -261.068635 0.091830 BFGS: 195 15:16:14 -261.068760 0.087979 BFGS: 196 15:16:14 -261.074119 0.077500 BFGS: 197 15:16:14 -261.068438 0.056119 BFGS: 198 15:16:14 -261.068022 0.109775 BFGS: 199 15:16:15 -261.068743 0.040994 BFGS: 200 15:16:15 -261.068653 0.091773 BFGS: 201 15:16:15 -261.068791 0.038365 BFGS: 202 15:16:15 -261.068760 0.088731 BFGS: 203 15:16:15 -261.068791 0.087907 BFGS: 204 15:16:16 -261.067113 0.106969 BFGS: 205 15:16:16 -261.068339 0.063885 BFGS: 206 15:16:16 -261.068051 0.107099 BFGS: 207 15:16:16 -261.068694 0.046337 BFGS: 208 15:16:16 -261.068809 0.039088 BFGS: 209 15:16:17 -261.067827 0.113618 BFGS: 210 15:16:17 -261.068664 0.092343 BFGS: 211 15:16:17 -261.067075 0.103958 BFGS: 212 15:16:17 -261.068368 0.062957 BFGS: 213 15:16:18 -261.067808 0.114561 BFGS: 214 15:16:18 -261.068761 0.043586 BFGS: 215 15:16:18 -261.068788 0.089241 BFGS: 216 15:16:18 -261.068817 0.040579 BFGS: 217 15:16:18 -261.068848 0.038633 BFGS: 218 15:16:19 -261.061250 0.128006 BFGS: 219 15:16:19 -261.068592 0.097252 BFGS: 220 15:16:19 -261.067746 0.084170 BFGS: 221 15:16:19 -261.068590 0.052943 BFGS: 222 15:16:20 -261.061625 0.119361 BFGS: 223 15:16:20 -261.068875 0.088421 BFGS: 224 15:16:20 -261.066997 0.105005 BFGS: 225 15:16:20 -261.068405 0.061787 BFGS: 226 15:16:20 -261.061669 0.118834 BFGS: 227 15:16:20 -261.068902 0.037840 BFGS: 228 15:16:20 -261.068719 0.094415 BFGS: 229 15:16:21 -261.068905 0.088081 BFGS: 230 15:16:21 -261.066678 0.114556 BFGS: 231 15:16:21 -261.068386 0.064167 BFGS: 232 15:16:21 -261.061425 0.125182 BFGS: 233 15:16:21 -261.068940 0.037238 BFGS: 234 15:16:21 -261.068714 0.095162 BFGS: 235 15:16:21 -261.068928 0.088086 BFGS: 236 15:16:21 -261.066687 0.115622 BFGS: 237 15:16:21 -261.068417 0.064456 BFGS: 238 15:16:22 -261.061506 0.123289 BFGS: 239 15:16:22 -261.068958 0.037921 BFGS: 240 15:16:22 -261.068783 0.093586 BFGS: 241 15:16:22 -261.068995 0.086566 BFGS: 242 15:16:22 -261.066715 0.116419 BFGS: 243 15:16:22 -261.068435 0.065331 BFGS: 244 15:16:22 -261.061587 0.121580 BFGS: 245 15:16:22 -261.068974 0.038868 BFGS: 246 15:16:23 -261.068857 0.091857 BFGS: 247 15:16:23 -261.069043 0.034843 BFGS: 248 15:16:23 -261.069013 0.087008 BFGS: 249 15:16:23 -261.069056 0.085775 BFGS: 250 15:16:23 -261.061493 0.097275 BFGS: 251 15:16:23 -261.068618 0.064074 BFGS: 252 15:16:24 -261.068344 0.104809 BFGS: 253 15:16:24 -261.068952 0.046056 BFGS: 254 15:16:24 -261.069071 0.037613 BFGS: 255 15:16:24 -261.061931 0.112942 BFGS: 256 15:16:24 -261.069041 0.087848 BFGS: 257 15:16:25 -261.060799 0.114683 BFGS: 258 15:16:25 -261.068584 0.066604 BFGS: 259 15:16:25 -261.061982 0.112129 BFGS: 260 15:16:25 -261.069036 0.043735 BFGS: 261 15:16:25 -261.069180 0.033412 BFGS: 262 15:16:26 -261.061919 0.115845 BFGS: 263 15:16:26 -261.062794 0.091466 BFGS: 264 15:16:26 -261.067071 0.113783 BFGS: 265 15:16:26 -261.068686 0.063527 BFGS: 266 15:16:26 -261.061972 0.115116 BFGS: 267 15:16:27 -261.062921 0.039092 BFGS: 268 15:16:27 -261.062994 0.086126 BFGS: 269 15:16:27 -261.069209 0.036070 BFGS: 270 15:16:27 -261.063023 0.033252 BFGS: 271 15:16:27 -261.062211 0.112677 BFGS: 272 15:16:27 -261.062880 0.092045 BFGS: 273 15:16:28 -261.067452 0.097832 BFGS: 274 15:16:28 -261.068998 0.049719 BFGS: 275 15:16:28 -261.062155 0.114918 BFGS: 276 15:16:28 -261.063087 0.085531 BFGS: 277 15:16:29 -261.067422 0.101097 BFGS: 278 15:16:29 -261.062757 0.052229 BFGS: 279 15:16:29 -261.062291 0.111646 BFGS: 280 15:16:29 -261.063207 0.027984 BFGS: 281 15:16:29 -261.062998 0.089842 BFGS: 282 15:16:30 -261.063150 0.084639 BFGS: 283 15:16:30 -261.067397 0.107502 BFGS: 284 15:16:30 -261.062786 0.055758 BFGS: 285 15:16:30 -261.062434 0.107577 BFGS: 286 15:16:31 -261.063219 0.032013 BFGS: 287 15:16:31 -261.063191 0.084178 BFGS: 288 15:16:31 -261.063283 0.028215 BFGS: 289 15:16:31 -261.063314 0.026408 BFGS: 290 15:16:31 -261.077397 0.098054 BFGS: 291 15:16:32 -261.063219 0.085067 BFGS: 292 15:16:32 -261.063238 0.033582 BFGS: 293 15:16:32 -261.063353 0.027385 BFGS: 294 15:16:32 -261.077524 0.099013 BFGS: 295 15:16:32 -261.078639 0.084151 BFGS: 296 15:16:32 -261.062848 0.050700 BFGS: 297 15:16:33 -261.063162 0.038373 BFGS: 298 15:16:33 -261.078247 0.091058 BFGS: 299 15:16:33 -261.063374 0.028322 BFGS: 300 15:16:33 -261.063361 0.082471 BFGS: 301 15:16:34 -261.063436 0.080232 BFGS: 302 15:16:34 -261.077212 0.072363 BFGS: 303 15:16:34 -261.078427 0.046349 BFGS: 304 15:16:34 -261.062771 0.095808 BFGS: 305 15:16:34 -261.063346 0.035823 BFGS: 306 15:16:35 -261.063454 0.032646 BFGS: 307 15:16:35 -261.078389 0.078742 BFGS: 308 15:16:35 -261.063612 0.028188 BFGS: 309 15:16:35 -261.078848 0.023704 BFGS: 310 15:16:35 -261.078794 0.087149 BFGS: 311 15:16:35 -261.063600 0.082780 BFGS: 312 15:16:35 -261.063500 0.043565 BFGS: 313 15:16:36 -261.063662 0.035325 BFGS: 314 15:16:36 -261.078257 0.105402 BFGS: 315 15:16:36 -261.063824 0.082329 BFGS: 316 15:16:36 -261.062952 0.072857 BFGS: 317 15:16:36 -261.063707 0.044935 BFGS: 318 15:16:36 -261.078648 0.102163 BFGS: 319 15:16:36 -261.064142 0.025776 BFGS: 320 15:16:36 -261.064104 0.083411 BFGS: 321 15:16:37 -261.079640 0.080982 BFGS: 322 15:16:37 -261.080069 0.030126 BFGS: 323 15:16:37 -261.065104 0.033203 BFGS: 324 15:16:37 -261.065442 0.035845 BFGS: 325 15:16:37 -261.072742 0.037986 BFGS: 326 15:16:37 -261.074383 0.040491 BFGS: 327 15:16:37 -261.066333 0.095862 BFGS: 328 15:16:38 -261.073581 0.096549 BFGS: 329 15:16:38 -261.066913 0.097055 BFGS: 330 15:16:38 -261.074137 0.098096 BFGS: 331 15:16:38 -261.075855 0.095189 BFGS: 332 15:16:38 -261.076175 0.094660 BFGS: 333 15:16:38 -261.076474 0.053969 BFGS: 334 15:16:38 -261.076709 0.052800 BFGS: 335 15:16:38 -261.076921 0.050112 BFGS: 336 15:16:38 -261.077111 0.045848 BFGS: 337 15:16:38 -261.077281 0.041105 BFGS: 338 15:16:39 -261.077431 0.036632 BFGS: 339 15:16:39 -261.077566 0.032922 BFGS: 340 15:16:39 -261.077693 0.026683 BFGS: 341 15:16:39 -261.077774 0.020643 BFGS: 342 15:16:39 -261.077866 0.016442 BFGS: 343 15:16:39 -261.077895 0.084506 BFGS: 344 15:16:39 -261.077920 0.013874 BFGS: 345 15:16:39 -261.077929 0.013857 BFGS: 346 15:16:39 -261.092978 0.010758 BFGS: 347 15:16:39 -261.092986 0.009134 BFGS: 348 15:16:40 -261.084665 0.086152 BFGS: 349 15:16:40 -261.084791 0.082347 BFGS: 350 15:16:40 -261.077910 0.016654 BFGS: 351 15:16:40 -261.077942 0.013258 BFGS: 352 15:16:40 -261.092985 0.081966 BFGS: 353 15:16:40 -261.092992 0.006984 BFGS: 354 15:16:40 -261.084806 0.009159 BFGS: 355 15:16:40 -261.084813 0.010502 BFGS: 356 15:16:40 -261.093009 0.007123 BFGS: 357 15:16:40 -261.084821 0.007031 BFGS: 358 15:16:40 -261.077977 0.009723 BFGS: 359 15:16:41 -261.084825 0.083231 BFGS: 360 15:16:41 -261.084804 0.025619 BFGS: 361 15:16:41 -261.093022 0.010025 BFGS: 362 15:16:41 -261.084832 0.004086 BFGS: 363 15:16:41 -261.084834 0.003825 BFGS: 364 15:16:41 -261.077948 0.082643 BFGS: 365 15:16:41 -261.077987 0.009998 BFGS: 366 15:16:41 -261.077990 0.008541 BFGS: 367 15:16:41 -261.093027 0.014124 BFGS: 368 15:16:41 -261.093034 0.092506 BFGS: 369 15:16:42 -261.077963 0.021797 BFGS: 370 15:16:42 -261.084844 0.007335 BFGS: 371 15:16:42 -261.084846 0.006725 BFGS: 372 15:16:42 -261.093039 0.009506 BFGS: 373 15:16:42 -261.093042 0.092041 BFGS: 374 15:16:42 -261.086171 0.033581 BFGS: 375 15:16:42 -261.086193 0.025662 BFGS: 376 15:16:42 -261.084886 0.013925 BFGS: 377 15:16:42 -261.084902 0.014720 BFGS: 378 15:16:42 -261.084968 0.057318 BFGS: 379 15:16:42 -261.078119 0.033158 BFGS: 380 15:16:42 -261.085035 0.090847 BFGS: 381 15:16:42 -261.085045 0.012900 BFGS: 382 15:16:42 -261.085047 0.093603 BFGS: 383 15:16:43 -261.078167 0.010507 BFGS: 384 15:16:43 -261.085050 0.005931 BFGS: 385 15:16:43 -261.085052 0.006039 BFGS: 386 15:16:43 -261.085053 0.006191 BFGS: 387 15:16:43 -261.093267 0.007565 BFGS: 388 15:16:43 -261.085053 0.006749 BFGS: 389 15:16:43 -261.093269 0.007201 BFGS: 390 15:16:43 -261.085053 0.007576 BFGS: 391 15:16:43 -261.093268 0.007930 BFGS: 392 15:16:43 -261.093268 0.009801 BFGS: 393 15:16:43 -261.093268 0.012996 BFGS: 394 15:16:43 -261.086276 0.091275 BFGS: 395 15:16:43 -261.093264 0.087339 BFGS: 396 15:16:43 -261.085046 0.018042 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BFGS: 997 15:17:20 -261.093268 0.011959 BFGS: 998 15:17:20 -261.085053 0.011729 BFGS: 999 15:17:20 -261.085053 0.011828 BFGS: 1000 15:17:20 -261.093268 0.011971 BFGS: 1001 15:17:20 -261.085053 0.011887 BFGS: 1002 15:17:20 -261.085053 0.011925 BFGS: 1003 15:17:20 -261.093268 0.011991 BFGS: 1004 15:17:20 -261.093269 0.011825 BFGS: 1005 15:17:20 -261.085049 0.010984 BFGS: 1006 15:17:21 -261.085052 0.011514 BFGS: 1007 15:17:21 -261.093268 0.012007 BFGS: 1008 15:17:21 -261.085053 0.011740 BFGS: 1009 15:17:21 -261.085053 0.011846 BFGS: 1010 15:17:21 -261.093268 0.012020 BFGS: 1011 15:17:21 -261.085053 0.011911 BFGS: 1012 15:17:21 -261.085053 0.011953 BFGS: 1013 15:17:21 -261.093268 0.012037 BFGS: 1014 15:17:21 -261.093269 0.011856 BFGS: 1015 15:17:21 -261.085049 0.010933 BFGS: 1016 15:17:21 -261.085052 0.011509 BFGS: 1017 15:17:21 -261.093268 0.012055 BFGS: 1018 15:17:21 -261.085052 0.011753 BFGS: 1019 15:17:21 -261.085053 0.011869 BFGS: 1020 15:17:21 -261.093268 0.012067 BFGS: 1021 15:17:21 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0.013105 BFGS: 9879 15:23:54 -261.093265 0.081298 BFGS: 9880 15:23:54 -261.077935 0.090591 BFGS: 9881 15:23:55 -261.078123 0.091917 BFGS: 9882 15:23:55 -261.092988 0.015576 BFGS: 9883 15:23:55 -261.093152 0.009866 BFGS: 9884 15:23:55 -261.077929 0.090546 BFGS: 9885 15:23:55 -261.078162 0.220928 BFGS: 9886 15:23:55 -261.092941 0.018430 BFGS: 9887 15:23:55 -261.093134 0.009332 BFGS: 9888 15:23:55 -261.077938 0.090620 BFGS: 9889 15:23:55 -261.085050 1.109318 BFGS: 9890 15:23:55 -261.093250 0.013040 BFGS: 9891 15:23:55 -261.093265 0.065005 BFGS: 9892 15:23:55 -261.077936 0.090564 BFGS: 9893 15:23:55 -261.078123 0.091838 BFGS: 9894 15:23:55 -261.092988 0.015578 BFGS: 9895 15:23:55 -261.093152 0.009780 BFGS: 9896 15:23:55 -261.077929 0.090558 BFGS: 9897 15:23:55 -261.078162 0.153378 BFGS: 9898 15:23:55 -261.092941 0.018421 BFGS: 9899 15:23:55 -261.093134 0.009368 BFGS: 9900 15:23:55 -261.077938 0.090604 BFGS: 9901 15:23:55 -261.085050 0.696633 BFGS: 9902 15:23:55 -261.093250 0.013691 BFGS: 9903 15:23:55 -261.093265 0.073247 BFGS: 9904 15:23:56 -261.077937 0.090597 BFGS: 9905 15:23:56 -261.078123 0.091794 BFGS: 9906 15:23:56 -261.092988 0.015582 BFGS: 9907 15:23:56 -261.093152 0.009750 BFGS: 9908 15:23:56 -261.077930 0.090535 BFGS: 9909 15:23:56 -261.078162 0.224923 BFGS: 9910 15:23:56 -261.092941 0.018422 BFGS: 9911 15:23:56 -261.093134 0.009193 BFGS: 9912 15:23:56 -261.077938 0.090588 BFGS: 9913 15:23:56 -261.085050 1.162294 BFGS: 9914 15:23:56 -261.093250 0.013803 BFGS: 9915 15:23:56 -261.093265 0.131955 BFGS: 9916 15:23:56 -261.077934 0.090550 BFGS: 9917 15:23:56 -261.078123 0.091923 BFGS: 9918 15:23:56 -261.092989 0.015533 BFGS: 9919 15:23:56 -261.093153 0.009904 BFGS: 9920 15:23:56 -261.077930 0.090574 BFGS: 9921 15:23:56 -261.078162 0.162716 BFGS: 9922 15:23:56 -261.092941 0.018398 BFGS: 9923 15:23:56 -261.093134 0.009322 BFGS: 9924 15:23:56 -261.077938 0.090596 BFGS: 9925 15:23:56 -261.085050 1.419416 BFGS: 9926 15:23:56 -261.093251 0.013490 BFGS: 9927 15:23:56 -261.093266 0.210651 BFGS: 9928 15:23:57 -261.077931 0.090528 BFGS: 9929 15:23:57 -261.078122 0.091327 BFGS: 9930 15:23:57 -261.092989 0.015475 BFGS: 9931 15:23:57 -261.093153 0.009804 BFGS: 9932 15:23:57 -261.077931 0.090573 BFGS: 9933 15:23:57 -261.078162 0.156518 BFGS: 9934 15:23:57 -261.092941 0.018370 BFGS: 9935 15:23:57 -261.093134 0.009351 BFGS: 9936 15:23:57 -261.077938 0.090597 BFGS: 9937 15:23:57 -261.085050 0.929183 BFGS: 9938 15:23:57 -261.093250 0.012497 BFGS: 9939 15:23:57 -261.093265 0.008735 BFGS: 9940 15:23:57 -261.077940 0.090612 BFGS: 9941 15:23:57 -261.078124 0.091946 BFGS: 9942 15:23:57 -261.092987 0.015584 BFGS: 9943 15:23:57 -261.093152 0.009938 BFGS: 9944 15:23:57 -261.077931 0.090547 BFGS: 9945 15:23:57 -261.078163 0.147738 BFGS: 9946 15:23:57 -261.092940 0.018401 BFGS: 9947 15:23:57 -261.093134 0.009270 BFGS: 9948 15:23:57 -261.077938 0.090561 BFGS: 9949 15:23:57 -261.085050 1.144092 BFGS: 9950 15:23:57 -261.093250 0.013949 BFGS: 9951 15:23:57 -261.093265 0.007984 BFGS: 9952 15:23:58 -261.077941 0.090611 BFGS: 9953 15:23:58 -261.078124 0.092286 BFGS: 9954 15:23:58 -261.092987 0.015586 BFGS: 9955 15:23:58 -261.093152 0.009708 BFGS: 9956 15:23:58 -261.077932 0.090564 BFGS: 9957 15:23:58 -261.078163 0.088323 BFGS: 9958 15:23:58 -261.092940 0.018395 BFGS: 9959 15:23:58 -261.093134 0.009308 BFGS: 9960 15:23:58 -261.077938 0.090611 BFGS: 9961 15:23:58 -261.085050 0.732663 BFGS: 9962 15:23:58 -261.093250 0.012869 BFGS: 9963 15:23:58 -261.093265 0.132049 BFGS: 9964 15:23:58 -261.077936 0.090589 BFGS: 9965 15:23:58 -261.078124 0.092014 BFGS: 9966 15:23:58 -261.092988 0.015527 BFGS: 9967 15:23:58 -261.093153 0.009729 BFGS: 9968 15:23:58 -261.077932 0.090555 BFGS: 9969 15:23:58 -261.078163 0.092099 BFGS: 9970 15:23:58 -261.092941 0.018374 BFGS: 9971 15:23:58 -261.093134 0.009243 BFGS: 9972 15:23:58 -261.077938 0.090580 BFGS: 9973 15:23:58 -261.085050 1.420532 BFGS: 9974 15:23:58 -261.093251 0.013562 BFGS: 9975 15:23:59 -261.093266 0.068346 BFGS: 9976 15:23:59 -261.077939 0.090617 BFGS: 9977 15:23:59 -261.078124 0.092364 BFGS: 9978 15:23:59 -261.092988 0.015527 BFGS: 9979 15:23:59 -261.093152 0.009785 BFGS: 9980 15:23:59 -261.077933 0.090587 BFGS: 9981 15:23:59 -261.078163 0.085389 BFGS: 9982 15:23:59 -261.092940 0.018365 BFGS: 9983 15:23:59 -261.093134 0.009345 BFGS: 9984 15:23:59 -261.077938 0.090618 BFGS: 9985 15:23:59 -261.085050 1.044172 BFGS: 9986 15:23:59 -261.093250 0.013365 BFGS: 9987 15:23:59 -261.093265 0.006650 BFGS: 9988 15:23:59 -261.077943 0.090623 BFGS: 9989 15:23:59 -261.078125 0.092273 BFGS: 9990 15:23:59 -261.092987 0.015566 BFGS: 9991 15:23:59 -261.093152 0.009903 BFGS: 9992 15:23:59 -261.077933 0.090549 BFGS: 9993 15:23:59 -261.078163 0.160525 BFGS: 9994 15:23:59 -261.092940 0.018373 BFGS: 9995 15:23:59 -261.093134 0.009424 BFGS: 9996 15:23:59 -261.077939 0.090615 BFGS: 9997 15:23:59 -261.085050 1.182978 BFGS: 9998 15:23:59 -261.093250 0.013982 BFGS: 9999 15:24:00 -261.093265 0.059788 BFGS: 10000 15:24:00 -261.077941 0.090631 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.07993423842039787 eV/Angstrom Maximum stress component: 0.0003180434715956226 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.00655294e-50 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.79894802e-01 2.50000000e-01 7.99305153e-01] [3.20105198e-01 7.50000000e-01 2.99305153e-01] [8.20105198e-01 7.50000000e-01 2.00694847e-01] [6.79894802e-01 2.50000000e-01 7.00694847e-01] [2.60567817e-01 2.50000000e-01 9.45844688e-04] [2.39432183e-01 7.50000000e-01 5.00945845e-01] [7.39432183e-01 7.50000000e-01 9.99054155e-01] [7.60567817e-01 2.50000000e-01 4.99054155e-01] [3.41889713e-01 2.50000000e-01 2.01751822e-01] [1.58110287e-01 7.50000000e-01 7.01751822e-01] [6.58110287e-01 7.50000000e-01 7.98248178e-01] [8.41889713e-01 2.50000000e-01 2.98248178e-01] [4.18812724e-01 4.89127585e-01 6.99397141e-01] [8.11872760e-02 5.10872415e-01 1.99397141e-01] [5.81187276e-01 9.89127585e-01 3.00602859e-01] [9.18812724e-01 1.08724152e-02 8.00602859e-01] [5.81187276e-01 5.10872415e-01 3.00602859e-01] [9.18812724e-01 4.89127585e-01 8.00602859e-01] [4.18812724e-01 1.08724152e-02 6.99397141e-01] [8.11872760e-02 9.89127585e-01 1.99397141e-01] [1.04277329e-01 2.50000000e-01 6.12204270e-01] [3.95722671e-01 7.50000000e-01 1.12204270e-01] [8.95722671e-01 7.50000000e-01 3.87795730e-01] [6.04277329e-01 2.50000000e-01 8.87795730e-01] [4.17640533e-01 2.50000000e-01 3.88801547e-01] [8.23594671e-02 7.50000000e-01 8.88801547e-01] [5.82359467e-01 7.50000000e-01 6.11198453e-01] [9.17640533e-01 2.50000000e-01 1.11198453e-01] [3.43017007e-01 4.78817408e-01 8.85388135e-01] [1.56982993e-01 5.21182592e-01 3.85388135e-01] [6.56982993e-01 9.78817408e-01 1.14611865e-01] [8.43017007e-01 2.11825915e-02 6.14611865e-01] [6.56982993e-01 5.21182592e-01 1.14611865e-01] [8.43017007e-01 4.78817408e-01 6.14611865e-01] [3.43017007e-01 2.11825915e-02 8.85388135e-01] [1.56982993e-01 9.78817408e-01 3.85388135e-01]] cellpar = Cell([[9.270553987016461, -9.555717007435231e-35, 0.0], [-1.500283230645302e-34, 11.683602727092437, 0.0], [0.0, 0.0, 5.587247392373024]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.02852094e-02 -4.83222483e-24 -1.06448020e-02] [ 1.02852094e-02 -1.20805621e-23 -1.06448020e-02] [ 1.02852094e-02 4.83222483e-24 1.06448020e-02] [-1.02852094e-02 7.24833725e-24 1.06448020e-02] [ 3.47355570e-02 1.81208431e-24 -1.49341948e-02] [-3.47355570e-02 3.02014052e-25 -1.49341948e-02] [-3.47355570e-02 3.58040256e-37 1.49341948e-02] [ 3.47355570e-02 3.02014052e-25 1.49341948e-02] [-7.99342384e-02 8.23930223e-37 5.38053027e-02] [ 7.99342384e-02 -7.24833725e-24 5.38053027e-02] [ 7.99342384e-02 -8.23930223e-37 -5.38053027e-02] [-7.99342384e-02 7.24833725e-24 -5.38053027e-02] [-4.34057769e-03 -1.89628946e-03 -1.45747455e-03] [ 4.34057769e-03 1.89628946e-03 -1.45747455e-03] [ 4.34057769e-03 -1.89628946e-03 1.45747455e-03] [-4.34057769e-03 1.89628946e-03 1.45747455e-03] [ 4.34057769e-03 1.89628946e-03 1.45747455e-03] [-4.34057769e-03 -1.89628946e-03 1.45747455e-03] [-4.34057769e-03 1.89628946e-03 -1.45747455e-03] [ 4.34057769e-03 -1.89628946e-03 -1.45747455e-03] [ 4.57747446e-03 -7.24833725e-24 -2.72565205e-04] [-4.57747446e-03 4.71827796e-38 -2.72565205e-04] [-4.57747446e-03 -2.41611242e-24 2.72565205e-04] [ 4.57747446e-03 -4.71827796e-38 2.72565205e-04] [ 4.71597363e-02 1.20805621e-23 -2.25069240e-02] [-4.71597363e-02 -4.83222483e-24 -2.25069240e-02] [-4.71597363e-02 2.41611242e-24 2.25069240e-02] [ 4.71597363e-02 -4.83222483e-24 2.25069240e-02] [ 7.41015018e-03 9.88558712e-03 -4.41505630e-03] [-7.41015018e-03 -9.88558712e-03 -4.41505630e-03] [-7.41015018e-03 9.88558712e-03 4.41505630e-03] [ 7.41015018e-03 -9.88558712e-03 4.41505630e-03] [-7.41015018e-03 -9.88558712e-03 4.41505630e-03] [ 7.41015018e-03 9.88558712e-03 4.41505630e-03] [ 7.41015018e-03 -9.88558712e-03 -4.41505630e-03] [-7.41015018e-03 9.88558712e-03 -4.41505630e-03]] stress = [-1.09839079e-05 -3.18043472e-04 -4.87898306e-05 0.00000000e+00 0.00000000e+00 6.34567633e-39] energy per atom = -6.430360431422933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0