element(s): ['C', 'N', 'O'] AFLOW prototype label: AB6C_oP32_62_c_6c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6359', '1.1064426', '2.5181249', '0.72692657', '0.99472132', '0.72093715', '0.094349982', '0.51909827', '0.12980396', '0.34564323', '0.17111231', '0.96798555', '0.96828666', '0.0074510057', '0.88196667', '0.069165648', '0.8055345', '0.55568341', '0.94182412'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.72692657 0.25 0.99472132] [0.72093715 0.25 0.09434998] [0.51909827 0.25 0.12980396] [0.34564323 0.25 0.17111231] [0.96798555 0.25 0.96828666] [0.00745101 0.25 0.88196667] [0.06916565 0.25 0.8055345 ] [0.55568341 0.25 0.94182412]] spacegroup = 62 cell = [[5.6359, 0, 0], [0, 6.2358, 0], [0, 0, 14.1919]] ========================================= Step Time Energy fmax BFGS: 0 18:50:57 -133.456417 25.621581 BFGS: 1 18:50:57 -148.776376 27.953408 BFGS: 2 18:50:57 -149.106674 28.785832 BFGS: 3 18:50:57 -149.596011 36.944544 BFGS: 4 18:50:57 -144.383090 40.325468 BFGS: 5 18:50:57 -148.434166 32.979855 BFGS: 6 18:50:57 -151.258697 15.839444 BFGS: 7 18:50:57 -149.545601 27.664415 BFGS: 8 18:50:57 -152.306989 9.327007 BFGS: 9 18:50:58 -145.130072 23.631375 BFGS: 10 18:50:58 -151.105990 34.764517 BFGS: 11 18:50:58 -151.291938 8.296063 BFGS: 12 18:50:58 -151.433007 13.689834 BFGS: 13 18:50:58 -151.562504 11.180526 BFGS: 14 18:50:58 -151.758324 3.957487 BFGS: 15 18:50:58 -151.803251 1.618344 BFGS: 16 18:50:58 -151.818372 1.277395 BFGS: 17 18:50:59 -151.850602 1.559919 BFGS: 18 18:50:59 -151.001266 15.219411 BFGS: 19 18:50:59 -151.888530 1.988039 BFGS: 20 18:50:59 -151.931125 1.216503 BFGS: 21 18:50:59 -151.760399 11.990703 BFGS: 22 18:50:59 -151.968393 1.573404 BFGS: 23 18:50:59 -152.024797 2.396913 BFGS: 24 18:50:59 -151.926066 31.582896 BFGS: 25 18:50:59 -152.080137 4.069054 BFGS: 26 18:50:59 -152.129803 6.032409 BFGS: 27 18:50:59 -150.901426 51.178984 BFGS: 28 18:50:59 -151.956338 18.687362 BFGS: 29 18:50:59 -151.918352 19.954425 BFGS: 30 18:50:59 -152.501801 11.238508 BFGS: 31 18:50:59 -152.625485 3.730204 BFGS: 32 18:50:59 -152.654449 12.801169 BFGS: 33 18:50:59 -152.787037 1.213257 BFGS: 34 18:51:00 -152.801097 1.006149 BFGS: 35 18:51:00 -152.832308 0.862779 BFGS: 36 18:51:00 -152.842229 0.900898 BFGS: 37 18:51:00 -152.868429 1.492440 BFGS: 38 18:51:00 -152.889017 1.556592 BFGS: 39 18:51:00 -152.916000 1.162597 BFGS: 40 18:51:01 -152.937054 1.627504 BFGS: 41 18:51:01 -152.950308 0.917650 BFGS: 42 18:51:01 -152.984522 1.684130 BFGS: 43 18:51:01 -153.032722 8.778156 BFGS: 44 18:51:01 -153.062359 22.635987 BFGS: 45 18:51:02 -153.070456 18.003966 BFGS: 46 18:51:02 -153.118735 20.217437 BFGS: 47 18:51:02 -153.044487 39.270779 BFGS: 48 18:51:03 -153.218944 15.536328 BFGS: 49 18:51:03 -153.281020 16.478676 BFGS: 50 18:51:03 -153.793522 18.801072 BFGS: 51 18:51:03 -152.578243 47.080597 BFGS: 52 18:51:03 -153.949162 20.093274 BFGS: 53 18:51:03 -154.055244 15.988790 BFGS: 54 18:51:04 -154.340541 8.185425 BFGS: 55 18:51:04 -154.453960 5.001414 BFGS: 56 18:51:04 -154.581376 2.515317 BFGS: 57 18:51:04 -154.677211 5.638061 BFGS: 58 18:51:04 -154.745943 6.707994 BFGS: 59 18:51:05 -154.776821 3.716950 BFGS: 60 18:51:05 -154.803444 3.504142 BFGS: 61 18:51:05 -154.826930 1.066782 BFGS: 62 18:51:05 -154.842816 4.104947 BFGS: 63 18:51:05 -154.859424 1.522284 BFGS: 64 18:51:05 -154.885153 0.806498 BFGS: 65 18:51:06 -154.911644 2.157703 BFGS: 66 18:51:06 -154.924504 1.176348 BFGS: 67 18:51:06 -154.932104 1.046380 BFGS: 68 18:51:06 -154.934509 0.844960 BFGS: 69 18:51:06 -154.937281 0.590898 BFGS: 70 18:51:06 -154.941289 0.630139 BFGS: 71 18:51:06 -154.944419 0.800312 BFGS: 72 18:51:06 -154.947954 0.940537 BFGS: 73 18:51:07 -154.947799 1.255596 BFGS: 74 18:51:07 -154.953294 1.257901 BFGS: 75 18:51:07 -154.965264 1.147665 BFGS: 76 18:51:07 -154.973946 0.979530 BFGS: 77 18:51:07 -154.980486 0.858258 BFGS: 78 18:51:07 -154.985812 0.757759 BFGS: 79 18:51:07 -154.990531 0.727624 BFGS: 80 18:51:07 -154.994945 0.752861 BFGS: 81 18:51:07 -154.999145 0.748745 BFGS: 82 18:51:07 -155.003183 0.712341 BFGS: 83 18:51:07 -155.006767 0.660249 BFGS: 84 18:51:07 -155.009784 0.599709 BFGS: 85 18:51:08 -155.012146 0.526339 BFGS: 86 18:51:08 -155.013738 0.471777 BFGS: 87 18:51:08 -155.014632 0.420816 BFGS: 88 18:51:08 -155.015503 0.396824 BFGS: 89 18:51:08 -155.017926 0.358064 BFGS: 90 18:51:08 -155.021472 0.431502 BFGS: 91 18:51:08 -155.025880 0.750908 BFGS: 92 18:51:09 -155.029774 0.565550 BFGS: 93 18:51:09 -155.032172 0.431141 BFGS: 94 18:51:09 -155.032870 0.422967 BFGS: 95 18:51:09 -155.033581 0.556120 BFGS: 96 18:51:09 -155.034300 0.519469 BFGS: 97 18:51:09 -155.035065 0.483802 BFGS: 98 18:51:09 -155.035908 0.351107 BFGS: 99 18:51:09 -155.036789 0.313925 BFGS: 100 18:51:09 -155.035949 0.440012 BFGS: 101 18:51:09 -155.037066 0.637847 BFGS: 102 18:51:09 -155.038866 0.792410 BFGS: 103 18:51:09 -155.040145 0.719162 BFGS: 104 18:51:10 -155.041254 0.492417 BFGS: 105 18:51:10 -155.042287 0.265649 BFGS: 106 18:51:10 -155.043764 0.235361 BFGS: 107 18:51:10 -155.045825 0.288911 BFGS: 108 18:51:11 -155.047562 0.383011 BFGS: 109 18:51:11 -155.048434 0.370132 BFGS: 110 18:51:11 -155.048743 0.190726 BFGS: 111 18:51:11 -155.049009 0.062036 BFGS: 112 18:51:11 -155.049094 0.254039 BFGS: 113 18:51:12 -155.049209 0.258652 BFGS: 114 18:51:12 -155.049431 0.339604 BFGS: 115 18:51:12 -155.050028 0.351572 BFGS: 116 18:51:13 -155.051537 0.488655 BFGS: 117 18:51:13 -155.053466 0.490246 BFGS: 118 18:51:13 -155.055724 0.539035 BFGS: 119 18:51:13 -155.058192 0.557984 BFGS: 120 18:51:13 -155.060783 0.543619 BFGS: 121 18:51:13 -155.063174 0.495651 BFGS: 122 18:51:13 -155.065271 0.446379 BFGS: 123 18:51:13 -155.067097 0.372578 BFGS: 124 18:51:14 -155.068657 0.350366 BFGS: 125 18:51:14 -155.069963 0.193726 BFGS: 126 18:51:14 -155.071009 0.374653 BFGS: 127 18:51:14 -155.071871 0.127522 BFGS: 128 18:51:14 -155.072496 0.140037 BFGS: 129 18:51:14 -155.072922 0.134844 BFGS: 130 18:51:15 -155.073154 0.261221 BFGS: 131 18:51:15 -155.073279 0.154715 BFGS: 132 18:51:15 -155.073321 0.134725 BFGS: 133 18:51:15 -155.073417 0.214251 BFGS: 134 18:51:15 -155.073680 0.527704 BFGS: 135 18:51:15 -155.074352 0.931518 BFGS: 136 18:51:16 -155.075650 1.493424 BFGS: 137 18:51:16 -155.076996 1.708635 BFGS: 138 18:51:16 -155.078350 1.879234 BFGS: 139 18:51:16 -155.079684 1.918004 BFGS: 140 18:51:16 -155.081031 1.965453 BFGS: 141 18:51:16 -155.082380 1.971756 BFGS: 142 18:51:17 -155.083745 1.990612 BFGS: 143 18:51:17 -155.085124 1.994105 BFGS: 144 18:51:17 -155.086524 2.003650 BFGS: 145 18:51:18 -155.087950 2.006781 BFGS: 146 18:51:18 -155.089402 2.011408 BFGS: 147 18:51:18 -155.090891 2.013803 BFGS: 148 18:51:18 -155.092408 2.013922 BFGS: 149 18:51:18 -155.093971 2.014372 BFGS: 150 18:51:18 -155.095561 2.008032 BFGS: 151 18:51:19 -155.097207 2.004916 BFGS: 152 18:51:19 -155.098868 1.987429 BFGS: 153 18:51:19 -155.100599 1.979860 BFGS: 154 18:51:20 -155.102308 1.941817 BFGS: 155 18:51:20 -155.104124 1.933027 BFGS: 156 18:51:20 -155.105818 1.859380 BFGS: 157 18:51:20 -155.107694 1.851649 BFGS: 158 18:51:21 -155.109329 1.746907 BFGS: 159 18:51:21 -155.111114 1.701959 BFGS: 160 18:51:21 -155.112676 1.585573 BFGS: 161 18:51:21 -155.114255 1.490861 BFGS: 162 18:51:22 -155.115648 1.355439 BFGS: 163 18:51:22 -155.116969 1.223829 BFGS: 164 18:51:22 -155.118109 1.066370 BFGS: 165 18:51:22 -155.119137 0.909109 BFGS: 166 18:51:22 -155.119984 0.733319 BFGS: 167 18:51:22 -155.120707 0.559887 BFGS: 168 18:51:22 -155.121246 0.370696 BFGS: 169 18:51:22 -155.121651 0.387564 BFGS: 170 18:51:23 -155.121881 0.242231 BFGS: 171 18:51:23 -155.121966 0.351398 BFGS: 172 18:51:23 -155.122048 0.174600 BFGS: 173 18:51:23 -155.122185 0.138765 BFGS: 174 18:51:23 -155.122420 0.382670 BFGS: 175 18:51:23 -155.122509 0.371648 BFGS: 176 18:51:23 -155.122719 0.239110 BFGS: 177 18:51:24 -155.122924 0.124020 BFGS: 178 18:51:24 -155.123380 0.198188 BFGS: 179 18:51:24 -155.123843 0.300448 BFGS: 180 18:51:24 -155.124298 0.381145 BFGS: 181 18:51:24 -155.124783 0.438570 BFGS: 182 18:51:24 -155.125323 0.478018 BFGS: 183 18:51:25 -155.125946 0.497640 BFGS: 184 18:51:25 -155.126685 0.494909 BFGS: 185 18:51:25 -155.127562 0.461712 BFGS: 186 18:51:25 -155.128581 0.388185 BFGS: 187 18:51:25 -155.129726 0.428565 BFGS: 188 18:51:25 -155.130954 0.493113 BFGS: 189 18:51:25 -155.132218 0.531802 BFGS: 190 18:51:26 -155.133483 0.541192 BFGS: 191 18:51:26 -155.134677 0.527551 BFGS: 192 18:51:26 -155.135953 0.482756 BFGS: 193 18:51:26 -155.137263 0.528122 BFGS: 194 18:51:27 -155.138542 0.563714 BFGS: 195 18:51:27 -155.139722 0.571902 BFGS: 196 18:51:27 -155.140744 0.540617 BFGS: 197 18:51:28 -155.141587 0.493422 BFGS: 198 18:51:28 -155.142239 0.397686 BFGS: 199 18:51:28 -155.142651 0.702347 BFGS: 200 18:51:28 -155.142762 0.305642 BFGS: 201 18:51:28 -155.142996 0.209206 BFGS: 202 18:51:28 -155.143125 0.294362 BFGS: 203 18:51:28 -155.143226 0.215215 BFGS: 204 18:51:29 -155.143282 0.123858 BFGS: 205 18:51:29 -155.143355 0.081715 BFGS: 206 18:51:29 -155.143412 0.079232 BFGS: 207 18:51:29 -155.143462 0.094564 BFGS: 208 18:51:29 -155.143523 0.092974 BFGS: 209 18:51:30 -155.143597 0.151570 BFGS: 210 18:51:30 -155.143668 0.137447 BFGS: 211 18:51:30 -155.143750 0.206771 BFGS: 212 18:51:31 -155.143901 0.240141 BFGS: 213 18:51:31 -155.144191 0.285423 BFGS: 214 18:51:31 -155.144730 0.314832 BFGS: 215 18:51:31 -155.145579 0.417440 BFGS: 216 18:51:31 -155.146468 0.447196 BFGS: 217 18:51:31 -155.147397 0.491898 BFGS: 218 18:51:32 -155.148384 0.485187 BFGS: 219 18:51:32 -155.149366 0.546372 BFGS: 220 18:51:32 -155.150432 0.539098 BFGS: 221 18:51:32 -155.151414 0.538791 BFGS: 222 18:51:32 -155.152463 0.542405 BFGS: 223 18:51:32 -155.153485 0.547908 BFGS: 224 18:51:32 -155.154533 0.540569 BFGS: 225 18:51:32 -155.155551 0.575700 BFGS: 226 18:51:32 -155.156593 0.500069 BFGS: 227 18:51:32 -155.157589 0.592475 BFGS: 228 18:51:32 -155.158584 0.528299 BFGS: 229 18:51:32 -155.159581 0.589329 BFGS: 230 18:51:33 -155.160513 0.565161 BFGS: 231 18:51:33 -155.161480 0.557387 BFGS: 232 18:51:33 -155.162390 0.561102 BFGS: 233 18:51:33 -155.163302 0.544023 BFGS: 234 18:51:33 -155.164173 0.562861 BFGS: 235 18:51:33 -155.165040 0.528248 BFGS: 236 18:51:34 -155.165864 0.568485 BFGS: 237 18:51:34 -155.166684 0.509735 BFGS: 238 18:51:35 -155.167458 0.569078 BFGS: 239 18:51:35 -155.168225 0.509139 BFGS: 240 18:51:35 -155.168955 0.561930 BFGS: 241 18:51:35 -155.169663 0.528345 BFGS: 242 18:51:35 -155.170353 0.566194 BFGS: 243 18:51:35 -155.170995 0.560312 BFGS: 244 18:51:36 -155.171638 0.526256 BFGS: 245 18:51:36 -155.172234 0.543062 BFGS: 246 18:51:36 -155.172823 0.504563 BFGS: 247 18:51:36 -155.173374 0.548486 BFGS: 248 18:51:36 -155.173915 0.496869 BFGS: 249 18:51:36 -155.174422 0.547411 BFGS: 250 18:51:36 -155.174919 0.502209 BFGS: 251 18:51:36 -155.182436 0.537017 BFGS: 252 18:51:37 -155.182940 0.606679 BFGS: 253 18:51:37 -155.176274 0.527229 BFGS: 254 18:51:37 -155.176654 0.517258 BFGS: 255 18:51:38 -155.184135 0.507355 BFGS: 256 18:51:38 -155.177356 0.550954 BFGS: 257 18:51:38 -155.177698 0.519486 BFGS: 258 18:51:39 -155.178031 0.492766 BFGS: 259 18:51:39 -155.178373 0.544506 BFGS: 260 18:51:39 -155.178747 0.409384 BFGS: 261 18:51:39 -155.179105 0.511998 BFGS: 262 18:51:39 -155.179535 0.461244 BFGS: 263 18:51:40 -155.179983 0.482287 BFGS: 264 18:51:40 -155.180532 0.460363 BFGS: 265 18:51:40 -155.181103 0.451587 BFGS: 266 18:51:40 -155.181809 0.409674 BFGS: 267 18:51:40 -155.182433 0.380671 BFGS: 268 18:51:40 -155.183170 0.252383 BFGS: 269 18:51:41 -155.183413 0.301568 BFGS: 270 18:51:41 -155.183484 0.366671 BFGS: 271 18:51:41 -155.183538 0.355283 BFGS: 272 18:51:41 -155.183602 0.249795 BFGS: 273 18:51:42 -155.183763 0.247156 BFGS: 274 18:51:42 -155.183932 0.219880 BFGS: 275 18:51:42 -155.184091 0.186685 BFGS: 276 18:51:43 -155.191203 0.165906 BFGS: 277 18:51:43 -155.191427 0.091704 BFGS: 278 18:51:43 -155.191727 0.164528 BFGS: 279 18:51:44 -155.192045 0.207724 BFGS: 280 18:51:44 -155.192416 0.267436 BFGS: 281 18:51:44 -155.192699 0.355059 BFGS: 282 18:51:45 -155.186002 0.175091 BFGS: 283 18:51:45 -155.186106 0.187010 BFGS: 284 18:51:45 -155.186109 0.126573 BFGS: 285 18:51:46 -155.186149 0.093648 BFGS: 286 18:51:46 -155.186167 0.119083 BFGS: 287 18:51:46 -155.186196 0.108766 BFGS: 288 18:51:46 -155.186204 0.051942 BFGS: 289 18:51:47 -155.186207 0.030962 BFGS: 290 18:51:47 -155.186209 0.016497 BFGS: 291 18:51:47 -155.186210 0.009073 BFGS: 292 18:51:47 -155.186210 0.008755 BFGS: 293 18:51:47 -155.186210 0.008955 BFGS: 294 18:51:47 -155.186211 0.009235 BFGS: 295 18:51:47 -155.186211 0.012870 BFGS: 296 18:51:47 -155.186212 0.022453 BFGS: 297 18:51:47 -155.186214 0.035600 BFGS: 298 18:51:47 -155.193087 0.052107 BFGS: 299 18:51:48 -155.186215 0.026473 BFGS: 300 18:51:48 -155.186215 0.019198 BFGS: 301 18:51:48 -155.186217 0.008673 BFGS: 302 18:51:48 -155.186217 0.008665 BFGS: 303 18:51:49 -155.193082 0.091381 BFGS: 304 18:51:49 -155.193219 0.070375 BFGS: 305 18:51:49 -155.186122 0.126396 BFGS: 306 18:51:49 -155.186148 0.071332 BFGS: 307 18:51:50 -155.186172 0.024483 BFGS: 308 18:51:50 -155.186180 0.048613 BFGS: 309 18:51:50 -155.186202 0.079520 BFGS: 310 18:51:50 -155.192778 0.118784 BFGS: 311 18:51:51 -155.186211 0.033145 BFGS: 312 18:51:51 -155.186213 0.014005 BFGS: 313 18:51:51 -155.186216 0.013318 BFGS: 314 18:51:52 -155.193210 0.057888 BFGS: 315 18:51:52 -155.186216 0.008819 BFGS: 316 18:51:52 -155.186216 0.008910 BFGS: 317 18:51:52 -155.186217 0.008866 BFGS: 318 18:51:53 -155.186217 0.009050 BFGS: 319 18:51:53 -155.193197 0.079312 BFGS: 320 18:51:53 -155.186217 0.008874 BFGS: 321 18:51:54 -155.186217 0.008757 BFGS: 322 18:51:54 -155.186218 0.008854 BFGS: 323 18:51:54 -155.193215 0.061813 BFGS: 324 18:51:54 -155.186218 0.008532 BFGS: 325 18:51:54 -155.186218 0.008632 BFGS: 326 18:51:55 -155.193220 0.067407 BFGS: 327 18:51:55 -155.186218 0.008687 BFGS: 328 18:51:55 -155.186218 0.008744 BFGS: 329 18:51:55 -155.193221 0.066592 BFGS: 330 18:51:56 -155.186218 0.008902 BFGS: 331 18:51:56 -155.186218 0.008940 BFGS: 332 18:51:56 -155.193221 0.070783 BFGS: 333 18:51:57 -155.186218 0.009033 BFGS: 334 18:51:57 -155.193221 0.065033 BFGS: 335 18:51:57 -155.193221 0.063257 BFGS: 336 18:51:57 -155.193226 0.044092 BFGS: 337 18:51:57 -155.186218 0.013268 BFGS: 338 18:51:58 -155.186175 0.077361 BFGS: 339 18:51:58 -155.186217 0.009058 BFGS: 340 18:51:58 -155.186218 0.009059 BFGS: 341 18:51:58 -155.186218 0.009216 BFGS: 342 18:51:58 -155.186218 0.009289 BFGS: 343 18:51:58 -155.193218 0.065535 BFGS: 344 18:51:58 -155.186218 0.009042 BFGS: 345 18:51:59 -155.193221 0.064576 BFGS: 346 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2018 18:57:23 -155.186421 0.000302 BFGS: 2019 18:57:23 -155.186421 0.000302 BFGS: 2020 18:57:23 -155.193443 0.058646 BFGS: 2021 18:57:23 -155.186421 0.000302 BFGS: 2022 18:57:24 -155.186421 0.000301 BFGS: 2023 18:57:24 -155.186421 0.000301 BFGS: 2024 18:57:24 -155.186421 0.000301 BFGS: 2025 18:57:24 -155.186421 0.000301 BFGS: 2026 18:57:24 -155.186421 0.000301 BFGS: 2027 18:57:24 -155.186421 0.000301 BFGS: 2028 18:57:25 -155.186421 0.000301 BFGS: 2029 18:57:25 -155.186421 0.000301 BFGS: 2030 18:57:25 -155.186421 0.000301 BFGS: 2031 18:57:25 -155.186421 0.000301 BFGS: 2032 18:57:25 -155.186421 0.000301 BFGS: 2033 18:57:25 -155.186421 0.000301 BFGS: 2034 18:57:25 -155.186421 0.000301 BFGS: 2035 18:57:25 -155.186421 0.000301 BFGS: 2036 18:57:25 -155.186421 0.000301 BFGS: 2037 18:57:25 -155.186421 0.000301 BFGS: 2038 18:57:26 -155.186421 0.000301 BFGS: 2039 18:57:26 -155.193443 0.057437 BFGS: 2040 18:57:26 -155.193443 0.058765 BFGS: 2041 18:57:27 -155.186421 0.000215 BFGS: 2042 18:57:27 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0.060531 BFGS: 9951 19:22:25 -155.193443 0.060531 BFGS: 9952 19:22:25 -155.193443 0.060531 BFGS: 9953 19:22:25 -155.193443 0.060531 BFGS: 9954 19:22:25 -155.193443 0.060531 BFGS: 9955 19:22:25 -155.193443 0.060531 BFGS: 9956 19:22:25 -155.193443 0.060531 BFGS: 9957 19:22:25 -155.193443 0.060531 BFGS: 9958 19:22:26 -155.193443 0.060531 BFGS: 9959 19:22:26 -155.193443 0.060531 BFGS: 9960 19:22:26 -155.193443 0.060531 BFGS: 9961 19:22:26 -155.193443 0.060531 BFGS: 9962 19:22:26 -155.193443 0.060531 BFGS: 9963 19:22:26 -155.193443 0.060531 BFGS: 9964 19:22:26 -155.193443 0.060531 BFGS: 9965 19:22:26 -155.193443 0.060531 BFGS: 9966 19:22:26 -155.193443 0.060531 BFGS: 9967 19:22:26 -155.193443 0.060531 BFGS: 9968 19:22:26 -155.193443 0.060531 BFGS: 9969 19:22:26 -155.193443 0.060531 BFGS: 9970 19:22:26 -155.193443 0.060531 BFGS: 9971 19:22:26 -155.193443 0.060531 BFGS: 9972 19:22:26 -155.193443 0.060531 BFGS: 9973 19:22:27 -155.193443 0.060531 BFGS: 9974 19:22:27 -155.193443 0.060531 BFGS: 9975 19:22:27 -155.193443 0.060531 BFGS: 9976 19:22:27 -155.193443 0.060531 BFGS: 9977 19:22:27 -155.193443 0.060531 BFGS: 9978 19:22:27 -155.193443 0.060531 BFGS: 9979 19:22:27 -155.193443 0.060531 BFGS: 9980 19:22:28 -155.193443 0.060531 BFGS: 9981 19:22:28 -155.193443 0.060531 BFGS: 9982 19:22:28 -155.193443 0.060531 BFGS: 9983 19:22:28 -155.193443 0.060531 BFGS: 9984 19:22:28 -155.193443 0.060531 BFGS: 9985 19:22:28 -155.193443 0.060531 BFGS: 9986 19:22:29 -155.193443 0.060531 BFGS: 9987 19:22:29 -155.193443 0.060531 BFGS: 9988 19:22:29 -155.193443 0.060531 BFGS: 9989 19:22:29 -155.193443 0.060531 BFGS: 9990 19:22:29 -155.193443 0.060531 BFGS: 9991 19:22:30 -155.193443 0.060531 BFGS: 9992 19:22:30 -155.193443 0.060531 BFGS: 9993 19:22:30 -155.193443 0.060531 BFGS: 9994 19:22:30 -155.193443 0.060531 BFGS: 9995 19:22:31 -155.193443 0.060531 BFGS: 9996 19:22:31 -155.193443 0.060531 BFGS: 9997 19:22:31 -155.193443 0.060531 BFGS: 9998 19:22:32 -155.193443 0.060531 BFGS: 9999 19:22:32 -155.193443 0.060531 BFGS: 10000 19:22:32 -155.193443 0.060531 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.050667437173707496 eV/Angstrom Maximum stress component: 0.000867026758831762 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.75921763 0.25 0.99535673] [0.74078237 0.75 0.49535673] [0.24078237 0.75 0.00464327] [0.25921763 0.25 0.50464327] [0.70468944 0.25 0.09930104] [0.79531056 0.75 0.59930104] [0.29531056 0.75 0.90069896] [0.20468944 0.25 0.40069896] [0.49714907 0.25 0.10710348] [0.00285093 0.75 0.60710348] [0.50285093 0.75 0.89289652] [0.99714907 0.25 0.39289652] [0.32431216 0.25 0.13886301] [0.17568784 0.75 0.63886301] [0.67568784 0.75 0.86113699] [0.82431216 0.25 0.36113699] [0.96923464 0.25 0.95952709] [0.53076536 0.75 0.45952709] [0.03076536 0.75 0.04047291] [0.46923464 0.25 0.54047291] [0.96627205 0.25 0.85923638] [0.53372795 0.75 0.35923638] [0.03372795 0.75 0.14076362] [0.46627205 0.25 0.64076362] [0.01454075 0.25 0.77312836] [0.48545925 0.75 0.27312836] [0.98545925 0.75 0.22687164] [0.51454075 0.25 0.72687164] [0.61242333 0.25 0.93074282] [0.88757667 0.75 0.43074282] [0.38757667 0.75 0.06925718] [0.11242333 0.25 0.56925718]] cellpar = Cell([[6.471290328817712, -3.2284886484899764e-35, 0.0], [8.280512243307039e-35, 5.727557684210932, 0.0], [0.0, 0.0, 13.421924905191593]]) forces = [[ 1.86224353e-02 2.11792704e-31 -4.53387688e-03] [-1.86224353e-02 7.05976920e-32 -4.53387688e-03] [-1.86224353e-02 -7.05975061e-32 4.53387688e-03] [ 1.86224353e-02 1.41195105e-31 4.53387688e-03] [ 1.38143143e-03 7.05975922e-32 -2.29634611e-03] [-1.38143143e-03 1.41195205e-31 -2.29634611e-03] [-1.38143143e-03 -7.05975922e-32 2.29634611e-03] [ 1.38143143e-03 -6.89188009e-39 2.29634611e-03] [-3.73895150e-07 -1.41195198e-31 4.11509831e-07] [ 3.73895150e-07 7.05975991e-32 4.11509831e-07] [ 3.73895150e-07 -1.86534089e-42 -4.11509831e-07] [-3.73895150e-07 -7.05975991e-32 -4.11509831e-07] [-6.44209369e-06 -2.82390396e-31 -7.22695272e-06] [ 6.44209369e-06 2.82390396e-31 -7.22695272e-06] [ 6.44209369e-06 2.82390396e-31 7.22695272e-06] [-6.44209369e-06 -2.82390396e-31 7.22695272e-06] [-3.22100942e-02 -2.96107792e-25 -5.06674372e-02] [ 3.22100942e-02 1.48053896e-25 -5.06674372e-02] [ 3.22100942e-02 -1.60694264e-37 5.06674372e-02] [-3.22100942e-02 -1.48053896e-25 5.06674372e-02] [ 4.65181371e-05 2.82390396e-31 3.09905876e-02] [-4.65181371e-05 -1.41195198e-31 3.09905876e-02] [-4.65181371e-05 2.32076248e-40 -3.09905876e-02] [ 4.65181371e-05 1.41195198e-31 -3.09905876e-02] [ 7.19176742e-04 1.41195195e-31 -2.52014085e-03] [-7.19176742e-04 -1.41195195e-31 -2.52014085e-03] [-7.19176742e-04 -1.41195195e-31 2.52014085e-03] [ 7.19176742e-04 1.41195195e-31 2.52014085e-03] [ 6.20836907e-04 2.82390393e-31 -3.13331587e-04] [-6.20836907e-04 -2.82390393e-31 -3.13331587e-04] [-6.20836907e-04 -2.82390393e-31 3.13331587e-04] [ 6.20836907e-04 2.82390393e-31 3.13331587e-04]] stress = [ 2.15153724e-04 -8.67026759e-04 2.07869624e-04 0.00000000e+00 0.00000000e+00 -1.29297752e-38] energy per atom = -4.74761240082022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0