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 15:19:59 -241.248614 19.588033 BFGS: 1 15:20:00 -250.262729 3.895932 BFGS: 2 15:20:00 -257.823395 5.499859 BFGS: 3 15:20:00 -259.551593 8.789016 BFGS: 4 15:20:00 -257.680236 11.528619 BFGS: 5 15:20:01 -259.973440 5.238649 BFGS: 6 15:20:01 -259.664287 8.692041 BFGS: 7 15:20:02 -258.342487 12.347750 BFGS: 8 15:20:02 -259.621274 9.995163 BFGS: 9 15:20:03 -259.409284 10.762629 BFGS: 10 15:20:03 -260.498885 0.802798 BFGS: 11 15:20:04 -260.507619 0.500082 BFGS: 12 15:20:06 -260.509878 0.174355 BFGS: 13 15:20:07 -260.511217 0.069706 BFGS: 14 15:20:08 -260.511655 0.090935 BFGS: 15 15:20:08 -260.513074 0.120182 BFGS: 16 15:20:09 -260.516012 0.192777 BFGS: 17 15:20:10 -260.523432 0.333534 BFGS: 18 15:20:11 -260.531462 0.417288 BFGS: 19 15:20:11 -260.540493 0.462481 BFGS: 20 15:20:12 -260.550178 0.487222 BFGS: 21 15:20:13 -260.560176 0.494325 BFGS: 22 15:20:14 -260.570459 0.488153 BFGS: 23 15:20:16 -260.580858 0.472777 BFGS: 24 15:20:16 -260.591244 0.450981 BFGS: 25 15:20:17 -260.601519 0.424801 BFGS: 26 15:20:19 -260.611615 0.395767 BFGS: 27 15:20:20 -260.621486 0.365044 BFGS: 28 15:20:22 -260.631105 0.333531 BFGS: 29 15:20:24 -260.640461 0.301953 BFGS: 30 15:20:26 -260.649551 0.270860 BFGS: 31 15:20:27 -260.658504 0.240812 BFGS: 32 15:20:28 -260.673107 0.238961 BFGS: 33 15:20:30 -260.681715 0.227470 BFGS: 34 15:20:32 -260.690028 0.227247 BFGS: 35 15:20:32 -260.698097 0.224444 BFGS: 36 15:20:33 -260.705941 0.221724 BFGS: 37 15:20:35 -260.713607 0.217849 BFGS: 38 15:20:36 -260.721208 0.212405 BFGS: 39 15:20:39 -260.728487 0.217715 BFGS: 40 15:20:40 -260.735909 0.206457 BFGS: 41 15:20:42 -260.743181 0.205314 BFGS: 42 15:20:44 -260.759319 0.193912 BFGS: 43 15:20:45 -260.768074 0.201068 BFGS: 44 15:20:46 -260.774581 0.216281 BFGS: 45 15:20:47 -260.780819 0.230530 BFGS: 46 15:20:49 -260.793113 0.245320 BFGS: 47 15:20:51 -260.799045 0.248386 BFGS: 48 15:20:53 -260.805086 0.251213 BFGS: 49 15:20:55 -260.811178 0.249036 BFGS: 50 15:20:57 -260.817525 0.241098 BFGS: 51 15:20:58 -260.823655 0.227411 BFGS: 52 15:20:58 -260.837697 0.198577 BFGS: 53 15:21:00 -260.847789 0.261249 BFGS: 54 15:21:01 -260.855625 0.208068 BFGS: 55 15:21:02 -260.862629 0.241899 BFGS: 56 15:21:04 -260.862921 0.168974 BFGS: 57 15:21:06 -260.867452 0.142949 BFGS: 58 15:21:07 -260.861949 0.089159 BFGS: 59 15:21:08 -260.863004 0.055180 BFGS: 60 15:21:10 -260.864049 0.068135 BFGS: 61 15:21:11 -260.868009 0.161813 BFGS: 62 15:21:12 -260.877252 0.190809 BFGS: 63 15:21:13 -260.894844 0.196432 BFGS: 64 15:21:14 -260.900621 0.179840 BFGS: 65 15:21:15 -260.906458 0.219479 BFGS: 66 15:21:17 -260.912689 0.244151 BFGS: 67 15:21:18 -260.919310 0.256736 BFGS: 68 15:21:20 -260.917496 0.269960 BFGS: 69 15:21:21 -260.928904 0.310210 BFGS: 70 15:21:22 -260.932215 0.241207 BFGS: 71 15:21:22 -260.949312 0.244540 BFGS: 72 15:21:23 -260.953241 0.102538 BFGS: 73 15:21:24 -260.969311 0.066742 BFGS: 74 15:21:25 -260.955853 0.072248 BFGS: 75 15:21:27 -260.956499 0.076415 BFGS: 76 15:21:29 -260.958185 0.134966 BFGS: 77 15:21:30 -260.974160 0.108053 BFGS: 78 15:21:33 -260.970519 0.268646 BFGS: 79 15:21:35 -260.974733 0.219717 BFGS: 80 15:21:36 -260.979550 0.235123 BFGS: 81 15:21:38 -260.984212 0.240638 BFGS: 82 15:21:41 -260.988799 0.238634 BFGS: 83 15:21:44 -260.999537 0.272393 BFGS: 84 15:21:46 -260.996660 0.262260 BFGS: 85 15:21:48 -261.000828 0.274020 BFGS: 86 15:21:50 -261.004862 0.270179 BFGS: 87 15:21:51 -261.008583 0.258924 BFGS: 88 15:21:52 -261.011936 0.235363 BFGS: 89 15:21:54 -261.014767 0.200351 BFGS: 90 15:21:56 -261.016877 0.135293 BFGS: 91 15:21:59 -261.030694 0.090520 BFGS: 92 15:22:01 -261.031264 0.111179 BFGS: 93 15:22:03 -261.031483 0.080132 BFGS: 94 15:22:05 -261.032103 0.063675 BFGS: 95 15:22:06 -261.033201 0.059925 BFGS: 96 15:22:08 -261.035321 0.103130 BFGS: 97 15:22:09 -261.038082 0.157366 BFGS: 98 15:22:10 -261.040060 0.172242 BFGS: 99 15:22:12 -261.041970 0.176410 BFGS: 100 15:22:13 -261.025494 0.167757 BFGS: 101 15:22:15 -261.027427 0.148887 BFGS: 102 15:22:17 -261.029249 0.136294 BFGS: 103 15:22:19 -261.049336 0.122353 BFGS: 104 15:22:20 -261.059315 0.118101 BFGS: 105 15:22:23 -261.060083 0.103492 BFGS: 106 15:22:24 -261.060787 0.121762 BFGS: 107 15:22:25 -261.062606 0.108941 BFGS: 108 15:22:27 -261.063391 0.077060 BFGS: 109 15:22:27 -261.063197 0.082529 BFGS: 110 15:22:29 -261.063719 0.067524 BFGS: 111 15:22:30 -261.063724 0.085261 BFGS: 112 15:22:31 -261.064211 0.051153 BFGS: 113 15:22:32 -261.064358 0.033039 BFGS: 114 15:22:34 -261.079640 0.051402 BFGS: 115 15:22:35 -261.064757 0.035387 BFGS: 116 15:22:37 -261.079971 0.071725 BFGS: 117 15:22:39 -261.064922 0.069247 BFGS: 118 15:22:40 -261.073229 0.051366 BFGS: 119 15:22:42 -261.080152 0.046840 BFGS: 120 15:22:43 -261.065077 0.063974 BFGS: 121 15:22:44 -261.080347 0.052056 BFGS: 122 15:22:46 -261.081270 0.052083 BFGS: 123 15:22:47 -261.082536 0.048346 BFGS: 124 15:22:48 -261.075793 0.064099 BFGS: 125 15:22:49 -261.076679 0.063728 BFGS: 126 15:22:51 -261.077439 0.071682 BFGS: 127 15:22:53 -261.078104 0.078413 BFGS: 128 15:22:54 -261.078716 0.083620 BFGS: 129 15:22:54 -261.079310 0.087208 BFGS: 130 15:22:55 -261.079933 0.089172 BFGS: 131 15:22:56 -261.080560 0.090240 BFGS: 132 15:22:57 -261.081214 0.089857 BFGS: 133 15:22:58 -261.081907 0.088164 BFGS: 134 15:23:01 -261.082633 0.085741 BFGS: 135 15:23:02 -261.083382 0.083459 BFGS: 136 15:23:03 -261.084132 0.082995 BFGS: 137 15:23:04 -261.084845 0.086887 BFGS: 138 15:23:05 -261.085483 0.093306 BFGS: 139 15:23:06 -261.073724 0.085237 BFGS: 140 15:23:08 -261.074770 0.048732 BFGS: 141 15:23:10 -261.075137 0.047939 BFGS: 142 15:23:12 -261.075944 0.068454 BFGS: 143 15:23:15 -261.089211 0.077557 BFGS: 144 15:23:17 -261.075184 0.136826 BFGS: 145 15:23:18 -261.076139 0.102677 BFGS: 146 15:23:20 -261.076949 0.097536 BFGS: 147 15:23:21 -261.064874 0.107742 BFGS: 148 15:23:23 -261.065411 0.134297 BFGS: 149 15:23:26 -261.065869 0.134581 BFGS: 150 15:23:28 -261.066327 0.139838 BFGS: 151 15:23:30 -261.066794 0.143542 BFGS: 152 15:23:32 -261.067267 0.146027 BFGS: 153 15:23:34 -261.067771 0.148970 BFGS: 154 15:23:34 -261.068306 0.151100 BFGS: 155 15:23:36 -261.068870 0.152813 BFGS: 156 15:23:38 -261.077563 0.155375 BFGS: 157 15:23:41 -261.078338 0.155485 BFGS: 158 15:23:42 -261.060566 0.159674 BFGS: 159 15:23:45 -261.061415 0.128971 BFGS: 160 15:23:46 -261.072430 0.061872 BFGS: 161 15:23:48 -261.054300 0.071467 BFGS: 162 15:23:50 -261.054534 0.063834 BFGS: 163 15:23:51 -261.081764 0.055501 BFGS: 164 15:23:54 -261.073742 0.048184 BFGS: 165 15:23:55 -261.063809 0.041216 BFGS: 166 15:23:57 -261.055554 0.098926 BFGS: 167 15:23:59 -261.064380 0.093553 BFGS: 168 15:24:00 -261.074352 0.065020 BFGS: 169 15:24:00 -261.074543 0.045428 BFGS: 170 15:24:02 -261.068397 0.098199 BFGS: 171 15:24:05 -261.068489 0.092184 BFGS: 172 15:24:06 -261.068198 0.078260 BFGS: 173 15:24:07 -261.068448 0.046422 BFGS: 174 15:24:09 -261.068385 0.098959 BFGS: 175 15:24:12 -261.068580 0.040225 BFGS: 176 15:24:13 -261.068626 0.037626 BFGS: 177 15:24:16 -261.061906 0.146719 BFGS: 178 15:24:18 -261.062206 0.099181 BFGS: 179 15:24:19 -261.068544 0.110039 BFGS: 180 15:24:20 -261.068617 0.040859 BFGS: 181 15:24:22 -261.062033 0.148384 BFGS: 182 15:24:24 -261.068600 0.146938 BFGS: 183 15:24:27 -261.067998 0.113119 BFGS: 184 15:24:29 -261.068402 0.108147 BFGS: 185 15:24:30 -261.061935 0.150561 BFGS: 186 15:24:33 -261.068639 0.091462 BFGS: 187 15:24:35 -261.068618 0.095729 BFGS: 188 15:24:36 -261.068681 0.075216 BFGS: 189 15:24:38 -261.068712 0.037652 BFGS: 190 15:24:40 -261.068671 0.090926 BFGS: 191 15:24:41 -261.068718 0.088862 BFGS: 192 15:24:43 -261.068375 0.059548 BFGS: 193 15:24:44 -261.068607 0.046828 BFGS: 194 15:24:49 -261.062225 0.101199 BFGS: 195 15:24:51 -261.068734 0.039783 BFGS: 196 15:24:53 -261.068784 0.036456 BFGS: 197 15:24:55 -261.061871 0.111946 BFGS: 198 15:24:58 -261.068651 0.092931 BFGS: 199 15:24:59 -261.067839 0.145935 BFGS: 200 15:25:02 -261.068574 0.050674 BFGS: 201 15:25:04 -261.062293 0.099334 BFGS: 202 15:25:05 -261.068748 0.041114 BFGS: 203 15:25:08 -261.068819 0.036370 BFGS: 204 15:25:11 -261.061658 0.117355 BFGS: 205 15:25:13 -261.068643 0.093362 BFGS: 206 15:25:14 -261.067234 0.152745 BFGS: 207 15:25:16 -261.068506 0.055452 BFGS: 208 15:25:17 -261.062169 0.103561 BFGS: 209 15:25:19 -261.068765 0.041433 BFGS: 210 15:25:20 -261.068849 0.086295 BFGS: 211 15:25:21 -261.068809 0.038973 BFGS: 212 15:25:24 -261.068832 0.037554 BFGS: 213 15:25:26 -261.061609 0.118241 BFGS: 214 15:25:29 -261.068646 0.093748 BFGS: 215 15:25:30 -261.075468 0.154587 BFGS: 216 15:25:32 -261.068620 0.049860 BFGS: 217 15:25:33 -261.068508 0.098570 BFGS: 218 15:25:36 -261.068857 0.037181 BFGS: 219 15:25:36 -261.068818 0.087894 BFGS: 220 15:25:39 -261.068901 0.034743 BFGS: 221 15:25:40 -261.068884 0.085591 BFGS: 222 15:25:43 -261.068905 0.084943 BFGS: 223 15:25:45 -261.067305 0.109612 BFGS: 224 15:25:46 -261.068397 0.072348 BFGS: 225 15:25:47 -261.062137 0.102501 BFGS: 226 15:25:49 -261.068735 0.054331 BFGS: 227 15:25:50 -261.068859 0.045472 BFGS: 228 15:25:51 -261.062035 0.106308 BFGS: 229 15:25:53 -261.068953 0.038110 BFGS: 230 15:25:55 -261.069003 0.033683 BFGS: 231 15:25:57 -261.061824 0.113160 BFGS: 232 15:25:58 -261.068860 0.088826 BFGS: 233 15:26:00 -261.067052 0.113820 BFGS: 234 15:26:02 -261.068505 0.066886 BFGS: 235 15:26:04 -261.061931 0.112319 BFGS: 236 15:26:05 -261.068932 0.044346 BFGS: 237 15:26:07 -261.069070 0.034096 BFGS: 238 15:26:09 -261.061886 0.113405 BFGS: 239 15:26:10 -261.062730 0.088774 BFGS: 240 15:26:13 -261.067011 0.114164 BFGS: 241 15:26:15 -261.068599 0.064574 BFGS: 242 15:26:17 -261.061970 0.112562 BFGS: 243 15:26:19 -261.069043 0.040844 BFGS: 244 15:26:22 -261.062938 0.082661 BFGS: 245 15:26:24 -261.062892 0.035699 BFGS: 246 15:26:26 -261.069149 0.034720 BFGS: 247 15:26:27 -261.062415 0.103347 BFGS: 248 15:26:29 -261.062890 0.087545 BFGS: 249 15:26:31 -261.067839 0.086118 BFGS: 250 15:26:34 -261.068985 0.047167 BFGS: 251 15:26:36 -261.062293 0.107858 BFGS: 252 15:26:38 -261.063060 0.082195 BFGS: 253 15:26:39 -261.067767 0.091058 BFGS: 254 15:26:40 -261.068977 0.050940 BFGS: 255 15:26:40 -261.077534 0.105041 BFGS: 256 15:26:40 -261.063086 0.032071 BFGS: 257 15:26:42 -261.063076 0.083506 BFGS: 258 15:26:44 -261.063160 0.028089 BFGS: 259 15:26:46 -261.063193 0.085190 BFGS: 260 15:26:49 -261.063239 0.026553 BFGS: 261 15:26:52 -261.077744 0.028782 BFGS: 262 15:26:54 -261.078562 0.023221 BFGS: 263 15:26:56 -261.069182 0.031087 BFGS: 264 15:26:57 -261.069402 0.029194 BFGS: 265 15:26:59 -261.078429 0.024616 BFGS: 266 15:27:03 -261.063386 0.030165 BFGS: 267 15:27:06 -261.063477 0.034400 BFGS: 268 15:27:08 -261.078236 0.073994 BFGS: 269 15:27:09 -261.078727 0.075931 BFGS: 270 15:27:12 -261.069491 0.029746 BFGS: 271 15:27:13 -261.063507 0.026362 BFGS: 272 15:27:16 -261.078662 0.075042 BFGS: 273 15:27:17 -261.063729 0.038810 BFGS: 274 15:27:19 -261.079051 0.081575 BFGS: 275 15:27:22 -261.063868 0.085547 BFGS: 276 15:27:23 -261.064057 0.133946 BFGS: 277 15:27:24 -261.064388 0.128384 BFGS: 278 15:27:26 -261.064800 0.124397 BFGS: 279 15:27:28 -261.065197 0.133374 BFGS: 280 15:27:31 -261.065569 0.139469 BFGS: 281 15:27:32 -261.065916 0.142374 BFGS: 282 15:27:33 -261.066241 0.143662 BFGS: 283 15:27:35 -261.066547 0.144099 BFGS: 284 15:27:37 -261.066838 0.143975 BFGS: 285 15:27:37 -261.067114 0.143375 BFGS: 286 15:27:39 -261.075787 0.140529 BFGS: 287 15:27:40 -261.076066 0.137439 BFGS: 288 15:27:42 -261.076336 0.130391 BFGS: 289 15:27:44 -261.076595 0.119678 BFGS: 290 15:27:45 -261.076844 0.104380 BFGS: 291 15:27:47 -261.077080 0.082633 BFGS: 292 15:27:48 -261.077295 0.051850 BFGS: 293 15:27:49 -261.077442 0.027573 BFGS: 294 15:27:51 -261.077524 0.033248 BFGS: 295 15:27:53 -261.092505 0.040302 BFGS: 296 15:27:56 -261.077626 0.024882 BFGS: 297 15:27:58 -261.092684 0.020899 BFGS: 298 15:28:00 -261.092701 0.017636 BFGS: 299 15:28:02 -261.077627 0.021946 BFGS: 300 15:28:05 -261.077646 0.019486 BFGS: 301 15:28:08 -261.092652 0.020533 BFGS: 302 15:28:10 -261.092713 0.017905 BFGS: 303 15:28:12 -261.077586 0.030866 BFGS: 304 15:28:13 -261.077655 0.020376 BFGS: 305 15:28:15 -261.092564 0.027298 BFGS: 306 15:28:17 -261.092667 0.017793 BFGS: 307 15:28:20 -261.077509 0.042131 BFGS: 308 15:28:22 -261.077664 0.020481 BFGS: 309 15:28:24 -261.092494 0.033068 BFGS: 310 15:28:25 -261.092628 0.018202 BFGS: 311 15:28:27 -261.077436 0.050584 BFGS: 312 15:28:30 -261.077675 0.020272 BFGS: 313 15:28:31 -261.092436 0.036486 BFGS: 314 15:28:32 -261.092612 0.018678 BFGS: 315 15:28:34 -261.077469 0.046275 BFGS: 316 15:28:35 -261.077698 0.019137 BFGS: 317 15:28:36 -261.092443 0.033926 BFGS: 318 15:28:37 -261.092607 0.018246 BFGS: 319 15:28:39 -261.077520 0.040369 BFGS: 320 15:28:41 -261.092757 0.017963 BFGS: 321 15:28:42 -261.077669 0.022367 BFGS: 322 15:28:44 -261.077704 0.019134 BFGS: 323 15:28:46 -261.092501 0.029726 BFGS: 324 15:28:47 -261.092630 0.016752 BFGS: 325 15:28:50 -261.077561 0.034664 BFGS: 326 15:28:52 -261.092769 0.016658 BFGS: 327 15:28:54 -261.077696 0.020374 BFGS: 328 15:28:55 -261.077730 0.017660 BFGS: 329 15:28:56 -261.092542 0.027636 BFGS: 330 15:28:57 -261.092648 0.015887 BFGS: 331 15:28:59 -261.077605 0.030301 BFGS: 332 15:29:00 -261.092781 0.014927 BFGS: 333 15:29:01 -261.077733 0.018123 BFGS: 334 15:29:03 -261.092802 0.015564 BFGS: 335 15:29:05 -261.084612 0.015747 BFGS: 336 15:29:07 -261.077772 0.016944 BFGS: 337 15:29:10 -261.077816 0.018390 BFGS: 338 15:29:12 -261.077896 0.078337 BFGS: 339 15:29:14 -261.077091 0.105297 BFGS: 340 15:29:17 -261.077720 0.091001 BFGS: 341 15:29:18 -261.092871 0.024804 BFGS: 342 15:29:19 -261.084713 0.063938 BFGS: 343 15:29:22 -261.077422 0.094728 BFGS: 344 15:29:23 -261.077947 0.082858 BFGS: 345 15:29:25 -261.092893 0.022607 BFGS: 346 15:29:27 -261.092937 0.073210 BFGS: 347 15:29:31 -261.077924 0.036539 BFGS: 348 15:29:33 -261.077928 0.125702 BFGS: 349 15:29:34 -261.084780 0.013719 BFGS: 350 15:29:36 -261.077936 0.027418 BFGS: 351 15:29:37 -261.092979 0.063774 BFGS: 352 15:29:38 -261.092925 0.101408 BFGS: 353 15:29:39 -261.092972 0.080346 BFGS: 354 15:29:41 -261.092925 0.063387 BFGS: 355 15:29:44 -261.092994 0.010426 BFGS: 356 15:29:45 -261.092995 0.024122 BFGS: 357 15:29:47 -261.092998 0.016221 BFGS: 358 15:29:49 -261.093001 0.009128 BFGS: 359 15:29:51 -261.084812 0.015151 BFGS: 360 15:29:53 -261.084803 0.082105 BFGS: 361 15:29:53 -261.093011 0.008399 BFGS: 362 15:29:54 -261.084823 0.010531 BFGS: 363 15:29:55 -261.077867 0.084076 BFGS: 364 15:29:56 -261.093005 0.082180 BFGS: 365 15:29:57 -261.092987 0.046774 BFGS: 366 15:29:59 -261.093013 0.008425 BFGS: 367 15:30:01 -261.093018 0.087491 BFGS: 368 15:30:03 -261.093017 0.007488 BFGS: 369 15:30:04 -261.093019 0.007180 BFGS: 370 15:30:05 -261.077976 0.084559 BFGS: 371 15:30:06 -261.084829 0.005923 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-261.077973 0.090108 BFGS: 1022 15:49:30 -261.084828 0.090725 BFGS: 1023 15:49:31 -261.093018 0.012121 BFGS: 1024 15:49:32 -261.084829 0.012499 BFGS: 1025 15:49:32 -261.093020 0.012316 BFGS: 1026 15:49:33 -261.093020 0.012394 BFGS: 1027 15:49:35 -261.077972 0.090108 BFGS: 1028 15:49:37 -261.084828 0.088557 BFGS: 1029 15:49:39 -261.093018 0.012081 BFGS: 1030 15:49:41 -261.084829 0.012464 BFGS: 1031 15:49:43 -261.093020 0.012293 BFGS: 1032 15:49:44 -261.093020 0.012375 BFGS: 1033 15:49:47 -261.077972 0.090102 BFGS: 1034 15:49:48 -261.084828 0.096260 BFGS: 1035 15:49:49 -261.093018 0.012045 BFGS: 1036 15:49:51 -261.084829 0.012449 BFGS: 1037 15:49:52 -261.093020 0.012263 BFGS: 1038 15:49:54 -261.093020 0.012318 BFGS: 1039 15:49:56 -261.077972 0.090101 BFGS: 1040 15:49:57 -261.084828 1.631292 BFGS: 1041 15:49:59 -261.092990 0.027188 BFGS: 1042 15:50:02 -261.093013 0.012230 BFGS: 1043 15:50:03 -261.077972 0.089845 BFGS: 1044 15:50:04 -261.084829 0.091086 BFGS: 1045 15:50:05 -261.093016 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9903 17:53:40 -261.093020 0.005807 BFGS: 9904 17:53:41 -261.084829 0.005716 BFGS: 9905 17:53:41 -261.084829 0.004656 BFGS: 9906 17:53:42 -261.093019 0.006372 BFGS: 9907 17:53:42 -261.084829 0.004863 BFGS: 9908 17:53:43 -261.093020 0.005912 BFGS: 9909 17:53:43 -261.093020 0.005808 BFGS: 9910 17:53:44 -261.084829 0.005720 BFGS: 9911 17:53:45 -261.084829 0.004659 BFGS: 9912 17:53:46 -261.093019 0.006375 BFGS: 9913 17:53:47 -261.084829 0.004863 BFGS: 9914 17:53:47 -261.093020 0.005914 BFGS: 9915 17:53:48 -261.093020 0.005809 BFGS: 9916 17:53:49 -261.084829 0.005724 BFGS: 9917 17:53:49 -261.084829 0.004663 BFGS: 9918 17:53:50 -261.093019 0.006379 BFGS: 9919 17:53:51 -261.084829 0.004864 BFGS: 9920 17:53:51 -261.093020 0.005916 BFGS: 9921 17:53:52 -261.093020 0.005810 BFGS: 9922 17:53:53 -261.084829 0.005727 BFGS: 9923 17:53:53 -261.084829 0.004667 BFGS: 9924 17:53:53 -261.093019 0.006386 BFGS: 9925 17:53:54 -261.084829 0.004864 BFGS: 9926 17:53:55 -261.093020 0.005918 BFGS: 9927 17:53:55 -261.093020 0.005811 BFGS: 9928 17:53:56 -261.084829 0.005731 BFGS: 9929 17:53:56 -261.084829 0.004670 BFGS: 9930 17:53:57 -261.093019 0.006392 BFGS: 9931 17:53:58 -261.084829 0.004865 BFGS: 9932 17:53:59 -261.093020 0.005921 BFGS: 9933 17:54:00 -261.093020 0.005812 BFGS: 9934 17:54:01 -261.084829 0.005735 BFGS: 9935 17:54:02 -261.084829 0.004674 BFGS: 9936 17:54:03 -261.093019 0.006399 BFGS: 9937 17:54:03 -261.084829 0.004866 BFGS: 9938 17:54:04 -261.093020 0.005923 BFGS: 9939 17:54:05 -261.093020 0.005814 BFGS: 9940 17:54:06 -261.084829 0.005739 BFGS: 9941 17:54:06 -261.084829 0.004678 BFGS: 9942 17:54:07 -261.093019 0.006406 BFGS: 9943 17:54:08 -261.084829 0.004866 BFGS: 9944 17:54:09 -261.093020 0.005925 BFGS: 9945 17:54:09 -261.093020 0.005815 BFGS: 9946 17:54:10 -261.084829 0.005742 BFGS: 9947 17:54:11 -261.084829 0.004682 BFGS: 9948 17:54:12 -261.093019 0.006413 BFGS: 9949 17:54:13 -261.084829 0.004867 BFGS: 9950 17:54:14 -261.093020 0.005927 BFGS: 9951 17:54:15 -261.093020 0.005816 BFGS: 9952 17:54:16 -261.084829 0.005746 BFGS: 9953 17:54:17 -261.084829 0.004686 BFGS: 9954 17:54:17 -261.093019 0.006419 BFGS: 9955 17:54:18 -261.084829 0.004867 BFGS: 9956 17:54:19 -261.093020 0.005929 BFGS: 9957 17:54:20 -261.093020 0.005817 BFGS: 9958 17:54:21 -261.084829 0.005749 BFGS: 9959 17:54:22 -261.084829 0.004689 BFGS: 9960 17:54:23 -261.093019 0.006426 BFGS: 9961 17:54:23 -261.084829 0.004868 BFGS: 9962 17:54:24 -261.093020 0.005931 BFGS: 9963 17:54:24 -261.093020 0.005818 BFGS: 9964 17:54:25 -261.084829 0.005752 BFGS: 9965 17:54:26 -261.084829 0.004693 BFGS: 9966 17:54:27 -261.093019 0.006433 BFGS: 9967 17:54:28 -261.084829 0.004869 BFGS: 9968 17:54:29 -261.093020 0.005933 BFGS: 9969 17:54:30 -261.093020 0.005819 BFGS: 9970 17:54:31 -261.084829 0.005755 BFGS: 9971 17:54:31 -261.084829 0.004697 BFGS: 9972 17:54:32 -261.093019 0.006440 BFGS: 9973 17:54:32 -261.084829 0.004869 BFGS: 9974 17:54:33 -261.093020 0.005935 BFGS: 9975 17:54:33 -261.093020 0.005820 BFGS: 9976 17:54:33 -261.084829 0.005763 BFGS: 9977 17:54:34 -261.084829 0.004701 BFGS: 9978 17:54:35 -261.093019 0.006447 BFGS: 9979 17:54:36 -261.084829 0.004870 BFGS: 9980 17:54:37 -261.093020 0.005938 BFGS: 9981 17:54:38 -261.093020 0.005821 BFGS: 9982 17:54:39 -261.084829 0.005775 BFGS: 9983 17:54:39 -261.084829 0.004705 BFGS: 9984 17:54:40 -261.093019 0.006453 BFGS: 9985 17:54:41 -261.084829 0.004870 BFGS: 9986 17:54:42 -261.093020 0.005940 BFGS: 9987 17:54:43 -261.093020 0.005822 BFGS: 9988 17:54:43 -261.084829 0.005787 BFGS: 9989 17:54:44 -261.084829 0.004708 BFGS: 9990 17:54:44 -261.093019 0.006460 BFGS: 9991 17:54:45 -261.084829 0.004871 BFGS: 9992 17:54:45 -261.093020 0.005942 BFGS: 9993 17:54:46 -261.093020 0.005823 BFGS: 9994 17:54:48 -261.084829 0.005799 BFGS: 9995 17:54:48 -261.084829 0.004712 BFGS: 9996 17:54:50 -261.093019 0.006467 BFGS: 9997 17:54:51 -261.084829 0.004872 BFGS: 9998 17:54:51 -261.093020 0.005944 BFGS: 9999 17:54:52 -261.093020 0.005824 BFGS: 10000 17:54:53 -261.084829 0.005811 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.005791970570826123 eV/Angstrom Maximum stress component: 7.82237146472936e-05 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 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.78141162e-01 2.50000000e-01 7.98199994e-01] [3.21858838e-01 7.50000000e-01 2.98199994e-01] [8.21858838e-01 7.50000000e-01 2.01800006e-01] [6.78141162e-01 2.50000000e-01 7.01800006e-01] [2.58549828e-01 2.50000000e-01 9.60951304e-04] [2.41450172e-01 7.50000000e-01 5.00960951e-01] [7.41450172e-01 7.50000000e-01 9.99039049e-01] [7.58549828e-01 2.50000000e-01 4.99039049e-01] [3.39826638e-01 2.50000000e-01 2.02619640e-01] [1.60173362e-01 7.50000000e-01 7.02619640e-01] [6.60173362e-01 7.50000000e-01 7.97380360e-01] [8.39826638e-01 2.50000000e-01 2.97380360e-01] [4.18891596e-01 4.89044317e-01 7.00251314e-01] [8.11084042e-02 5.10955683e-01 2.00251314e-01] [5.81108404e-01 9.89044317e-01 2.99748686e-01] [9.18891596e-01 1.09556833e-02 7.99748686e-01] [5.81108404e-01 5.10955683e-01 2.99748686e-01] [9.18891596e-01 4.89044317e-01 7.99748686e-01] [4.18891596e-01 1.09556833e-02 7.00251314e-01] [8.11084042e-02 9.89044317e-01 2.00251314e-01] [1.02850815e-01 2.50000000e-01 6.09997991e-01] [3.97149185e-01 7.50000000e-01 1.09997991e-01] [8.97149185e-01 7.50000000e-01 3.90002009e-01] [6.02850815e-01 2.50000000e-01 8.90002009e-01] [4.15540832e-01 2.50000000e-01 3.90460902e-01] [8.44591681e-02 7.50000000e-01 8.90460902e-01] [5.84459168e-01 7.50000000e-01 6.09539098e-01] [9.15540832e-01 2.50000000e-01 1.09539098e-01] [3.43179945e-01 4.78693048e-01 8.87059917e-01] [1.56820055e-01 5.21306952e-01 3.87059917e-01] [6.56820055e-01 9.78693048e-01 1.12940083e-01] [8.43179945e-01 2.13069523e-02 6.12940083e-01] [6.56820055e-01 5.21306952e-01 1.12940083e-01] [8.43179945e-01 4.78693048e-01 6.12940083e-01] [3.43179945e-01 2.13069523e-02 8.87059917e-01] [1.56820055e-01 9.78693048e-01 3.87059917e-01]] cellpar = Cell([[9.282703906246441, -1.3069305141993034e-35, 0.0], [-1.5838553442660702e-35, 11.686875221431542, 0.0], [0.0, 0.0, 5.5618699011224875]]) 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] [ 2.44019863e-03 -3.43560463e-39 1.80599401e-03] [-2.44019863e-03 3.43560463e-39 1.80599401e-03] [-2.44019863e-03 3.43560463e-39 -1.80599401e-03] [ 2.44019863e-03 -3.43560463e-39 -1.80599401e-03] [-3.92872302e-03 3.02098644e-25 -4.46395451e-03] [ 3.92872302e-03 1.51049322e-25 -4.46395451e-03] [ 3.92872302e-03 3.02098644e-25 4.46395451e-03] [-3.92872302e-03 -1.51049322e-25 4.46395451e-03] [ 5.79197057e-03 -8.15463162e-39 2.48431592e-03] [-5.79197057e-03 8.15463162e-39 2.48431592e-03] [-5.79197057e-03 2.41678915e-24 -2.48431592e-03] [ 5.79197057e-03 2.41678915e-24 -2.48431592e-03] [ 6.28109568e-04 -1.31052740e-03 2.84153554e-03] [-6.28109568e-04 1.31052740e-03 2.84153554e-03] [-6.28109568e-04 -1.31052740e-03 -2.84153554e-03] [ 6.28109568e-04 1.31052740e-03 -2.84153554e-03] [-6.28109568e-04 1.31052740e-03 -2.84153554e-03] [ 6.28109568e-04 -1.31052740e-03 -2.84153554e-03] [ 6.28109568e-04 1.31052740e-03 2.84153554e-03] [-6.28109568e-04 -1.31052740e-03 2.84153554e-03] [ 9.70382756e-04 -3.62518373e-24 6.25753552e-04] [-9.70382756e-04 1.36622136e-39 6.25753552e-04] [-9.70382756e-04 1.20839458e-24 -6.25753552e-04] [ 9.70382756e-04 -2.41678915e-24 -6.25753552e-04] [-1.09210603e-04 -4.83357830e-24 3.71091891e-04] [ 1.09210603e-04 -1.53759801e-40 3.71091891e-04] [ 1.09210603e-04 4.83357830e-24 -3.71091891e-04] [-1.09210603e-04 1.53759801e-40 -3.71091891e-04] [ 1.47512700e-03 1.66224735e-03 -3.84759936e-03] [-1.47512700e-03 -1.66224735e-03 -3.84759936e-03] [-1.47512700e-03 1.66224735e-03 3.84759936e-03] [ 1.47512700e-03 -1.66224735e-03 3.84759936e-03] [-1.47512700e-03 -1.66224735e-03 3.84759936e-03] [ 1.47512700e-03 1.66224735e-03 3.84759936e-03] [ 1.47512700e-03 -1.66224735e-03 -3.84759936e-03] [-1.47512700e-03 1.66224735e-03 -3.84759936e-03]] stress = [-7.06782725e-05 -7.82237146e-05 4.98477131e-06 0.00000000e+00 0.00000000e+00 -1.19137222e-28] energy per atom = -6.430532636624433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0