element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C2D_tP16_129_c_i_ac_c Parameter names: ['a', 'c/a', 'z2', 'z3', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1718', '1.1234967', '0.54315392', '0.75150224', '0.33535743', '0.91586555', '0.89722261'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0. 0.5 0.54315392] [0. 0.16586555 0.89722261] [0. 0. 0. ] [0. 0.5 0.75150224] [0. 0.5 0.33535743]] spacegroup = 129 cell = [[5.1718, 0, 0], [0, 5.1718, 0], [0, 0, 5.8105]] ========================================= Step Time Energy fmax BFGS: 0 15:56:20 -63.504504 24.521967 BFGS: 1 15:56:20 -65.184652 13.083109 BFGS: 2 15:56:20 -64.464759 12.741958 BFGS: 3 15:56:20 -65.866103 2.673565 BFGS: 4 15:56:20 -65.865176 5.743770 BFGS: 5 15:56:20 -65.894380 1.542634 BFGS: 6 15:56:20 -65.908076 1.222238 BFGS: 7 15:56:20 -65.936958 1.391555 BFGS: 8 15:56:20 -66.009795 3.269446 BFGS: 9 15:56:20 -66.082445 4.299547 BFGS: 10 15:56:20 -66.153784 4.822759 BFGS: 11 15:56:20 -66.222779 5.010515 BFGS: 12 15:56:20 -66.287942 4.940597 BFGS: 13 15:56:20 -66.347825 4.663497 BFGS: 14 15:56:20 -66.401218 4.221507 BFGS: 15 15:56:20 -66.447594 3.652858 BFGS: 16 15:56:20 -66.485660 3.009448 BFGS: 17 15:56:20 -66.515532 2.299997 BFGS: 18 15:56:20 -66.537262 1.560820 BFGS: 19 15:56:20 -66.551111 0.816226 BFGS: 20 15:56:20 -66.568114 0.082572 BFGS: 21 15:56:20 -66.569867 0.200424 BFGS: 22 15:56:20 -66.571800 0.334912 BFGS: 23 15:56:20 -66.575828 0.399918 BFGS: 24 15:56:20 -66.579291 0.256546 BFGS: 25 15:56:20 -66.581602 0.118771 BFGS: 26 15:56:20 -66.582703 0.107190 BFGS: 27 15:56:21 -66.583987 0.171987 BFGS: 28 15:56:21 -66.586468 0.192739 BFGS: 29 15:56:21 -66.591568 0.180041 BFGS: 30 15:56:21 -66.597545 0.217135 BFGS: 31 15:56:21 -66.604288 0.247218 BFGS: 32 15:56:21 -66.611449 0.314582 BFGS: 33 15:56:21 -66.618869 0.393257 BFGS: 34 15:56:21 -66.626431 0.468565 BFGS: 35 15:56:21 -66.634011 0.534450 BFGS: 36 15:56:21 -66.641546 0.593223 BFGS: 37 15:56:21 -66.657329 0.651021 BFGS: 38 15:56:21 -66.664164 0.712020 BFGS: 39 15:56:21 -66.670505 0.727476 BFGS: 40 15:56:21 -66.676348 0.705582 BFGS: 41 15:56:21 -66.681416 0.659134 BFGS: 42 15:56:21 -66.685531 0.584601 BFGS: 43 15:56:21 -66.688556 0.480829 BFGS: 44 15:56:21 -66.690460 0.344387 BFGS: 45 15:56:21 -66.691303 0.189900 BFGS: 46 15:56:21 -66.691546 0.097464 BFGS: 47 15:56:21 -66.692012 0.073137 BFGS: 48 15:56:21 -66.692641 0.166869 BFGS: 49 15:56:21 -66.696469 0.411107 BFGS: 50 15:56:21 -66.698441 0.198485 BFGS: 51 15:56:21 -66.701489 0.627414 BFGS: 52 15:56:21 -66.705230 1.887930 BFGS: 53 15:56:21 -66.709902 3.053435 BFGS: 54 15:56:21 -66.727693 4.222237 BFGS: 55 15:56:21 -66.837016 5.486483 BFGS: 56 15:56:22 -66.929347 5.820101 BFGS: 57 15:56:22 -67.057415 6.946469 BFGS: 58 15:56:22 -67.233736 7.773626 BFGS: 59 15:56:22 -67.488836 8.486214 BFGS: 60 15:56:22 -67.842117 9.084370 BFGS: 61 15:56:22 -68.285684 9.471953 BFGS: 62 15:56:22 -68.728996 9.950755 BFGS: 63 15:56:22 -69.107609 12.863312 BFGS: 64 15:56:22 -69.319831 11.923328 BFGS: 65 15:56:22 -69.512750 10.816156 BFGS: 66 15:56:22 -69.679345 9.650636 BFGS: 67 15:56:22 -69.825630 8.380642 BFGS: 68 15:56:22 -69.947916 7.147095 BFGS: 69 15:56:22 -70.052623 5.933129 BFGS: 70 15:56:22 -70.140716 4.701260 BFGS: 71 15:56:22 -70.212705 3.703339 BFGS: 72 15:56:22 -70.272665 2.693987 BFGS: 73 15:56:22 -70.319741 1.890955 BFGS: 74 15:56:22 -70.353627 0.935061 BFGS: 75 15:56:23 -70.382204 0.581349 BFGS: 76 15:56:23 -70.404945 1.446907 BFGS: 77 15:56:23 -70.423430 2.037352 BFGS: 78 15:56:23 -70.437418 2.240646 BFGS: 79 15:56:23 -70.448034 2.048118 BFGS: 80 15:56:23 -70.457958 1.669197 BFGS: 81 15:56:23 -70.465740 1.205280 BFGS: 82 15:56:23 -70.481432 0.989590 BFGS: 83 15:56:23 -70.509660 1.795985 BFGS: 84 15:56:23 -70.531622 2.286206 BFGS: 85 15:56:23 -70.551533 2.472201 BFGS: 86 15:56:23 -70.568243 2.490023 BFGS: 87 15:56:23 -70.582073 2.450467 BFGS: 88 15:56:23 -70.590500 2.238920 BFGS: 89 15:56:23 -70.597241 1.949782 BFGS: 90 15:56:23 -70.603588 1.636915 BFGS: 91 15:56:23 -70.607259 1.515247 BFGS: 92 15:56:23 -70.615467 1.348100 BFGS: 93 15:56:23 -70.619582 1.375440 BFGS: 94 15:56:23 -70.620998 1.484968 BFGS: 95 15:56:24 -70.621395 1.501107 BFGS: 96 15:56:24 -70.621119 1.520495 BFGS: 97 15:56:24 -70.621160 1.512680 BFGS: 98 15:56:24 -70.621489 1.501545 BFGS: 99 15:56:24 -70.621497 1.505398 BFGS: 100 15:56:24 -70.621199 1.516193 BFGS: 101 15:56:24 -70.621216 1.522555 BFGS: 102 15:56:24 -70.621633 1.679803 BFGS: 103 15:56:24 -70.621862 1.693290 BFGS: 104 15:56:24 -70.622785 1.622826 BFGS: 105 15:56:24 -70.624104 1.443556 BFGS: 106 15:56:24 -70.627214 1.026716 BFGS: 107 15:56:24 -70.632990 0.648789 BFGS: 108 15:56:25 -70.642212 0.629387 BFGS: 109 15:56:25 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135 15:56:26 -70.655962 0.000000 BFGS: 136 15:56:26 -70.655962 0.000002 BFGS: 137 15:56:26 -70.655962 0.000001 BFGS: 138 15:56:26 -70.655962 0.000000 BFGS: 139 15:56:26 -70.655962 0.000000 BFGS: 140 15:56:26 -70.655962 0.000000 BFGS: 141 15:56:26 -70.655962 0.000000 BFGS: 142 15:56:26 -70.655962 0.000000 BFGS: 143 15:56:26 -70.655962 0.000000 BFGS: 144 15:56:26 -70.655962 0.000000 BFGS: 145 15:56:27 -70.655962 0.000000 BFGS: 146 15:56:27 -70.655962 0.000000 BFGS: 147 15:56:27 -70.655962 0.000000 BFGS: 148 15:56:27 -70.655962 0.000000 BFGS: 149 15:56:27 -70.655962 0.000001 BFGS: 150 15:56:27 -70.655962 0.000001 BFGS: 151 15:56:27 -70.655962 0.000000 BFGS: 152 15:56:27 -70.655962 0.000000 BFGS: 153 15:56:27 -70.655962 0.000001 BFGS: 154 15:56:27 -70.655962 0.000000 BFGS: 155 15:56:27 -70.655962 0.000000 BFGS: 156 15:56:27 -70.655962 0.000000 BFGS: 157 15:56:27 -70.655962 0.000000 BFGS: 158 15:56:28 -70.655962 0.000000 BFGS: 159 15:56:28 -70.655962 0.000001 BFGS: 160 15:56:28 -70.655962 0.000001 BFGS: 161 15:56:28 -70.655962 0.000000 BFGS: 162 15:56:28 -70.655962 0.000001 BFGS: 163 15:56:28 -70.655962 0.000000 BFGS: 164 15:56:28 -70.655962 0.000001 BFGS: 165 15:56:28 -70.655962 0.000000 BFGS: 166 15:56:28 -70.655962 0.000000 BFGS: 167 15:56:28 -70.655962 0.000001 BFGS: 168 15:56:28 -70.655962 0.000000 BFGS: 169 15:56:28 -70.655962 0.000000 BFGS: 170 15:56:28 -70.655962 0.000001 BFGS: 171 15:56:28 -70.655962 0.000001 BFGS: 172 15:56:29 -70.655962 0.000001 BFGS: 173 15:56:29 -70.655962 0.000001 BFGS: 174 15:56:29 -70.655962 0.000000 BFGS: 175 15:56:29 -70.655962 0.000000 BFGS: 176 15:56:29 -70.655962 0.000000 BFGS: 177 15:56:29 -70.655962 0.000000 BFGS: 178 15:56:29 -70.655962 0.000000 BFGS: 179 15:56:29 -70.655962 0.000000 BFGS: 180 15:56:29 -70.655962 0.000000 BFGS: 181 15:56:29 -70.655962 0.000001 BFGS: 182 15:56:29 -70.655962 0.000001 BFGS: 183 15:56:29 -70.655962 0.000001 BFGS: 184 15:56:29 -70.655962 0.000000 BFGS: 185 15:56:29 -70.655962 0.000000 BFGS: 186 15:56:30 -70.655962 0.000001 BFGS: 187 15:56:30 -70.655962 0.000000 BFGS: 188 15:56:30 -70.655962 0.000001 BFGS: 189 15:56:30 -70.655962 0.000000 BFGS: 190 15:56:30 -70.655962 0.000000 BFGS: 191 15:56:30 -70.655962 0.000001 BFGS: 192 15:56:30 -70.655962 0.000000 BFGS: 193 15:56:30 -70.655962 0.000000 BFGS: 194 15:56:30 -70.655962 0.000000 BFGS: 195 15:56:30 -70.655962 0.000000 BFGS: 196 15:56:30 -70.655962 0.000001 BFGS: 197 15:56:30 -70.655962 0.000000 BFGS: 198 15:56:30 -70.655962 0.000001 BFGS: 199 15:56:30 -70.655962 0.000000 BFGS: 200 15:56:30 -70.655962 0.000000 BFGS: 201 15:56:30 -70.655962 0.000000 BFGS: 202 15:56:30 -70.655962 0.000000 BFGS: 203 15:56:30 -70.655962 0.000000 BFGS: 204 15:56:30 -70.655962 0.000001 BFGS: 205 15:56:30 -70.655962 0.000001 BFGS: 206 15:56:30 -70.655962 0.000001 BFGS: 207 15:56:31 -70.655962 0.000001 BFGS: 208 15:56:31 -70.655962 0.000000 BFGS: 209 15:56:31 -70.655962 0.000000 BFGS: 210 15:56:31 -70.655962 0.000000 BFGS: 211 15:56:31 -70.655962 0.000000 BFGS: 212 15:56:31 -70.655962 0.000000 BFGS: 213 15:56:31 -70.655962 0.000000 BFGS: 214 15:56:31 -70.655962 0.000000 BFGS: 215 15:56:31 -70.655962 0.000000 BFGS: 216 15:56:31 -70.655962 0.000000 BFGS: 217 15:56:31 -70.655962 0.000000 BFGS: 218 15:56:31 -70.655962 0.000001 BFGS: 219 15:56:31 -70.655962 0.000000 BFGS: 220 15:56:31 -70.655962 0.000000 BFGS: 221 15:56:31 -70.655962 0.000000 BFGS: 222 15:56:31 -70.655962 0.000000 BFGS: 223 15:56:32 -70.655962 0.000000 BFGS: 224 15:56:32 -70.655962 0.000001 BFGS: 225 15:56:32 -70.655962 0.000000 BFGS: 226 15:56:32 -70.655962 0.000000 BFGS: 227 15:56:32 -70.655962 0.000000 BFGS: 228 15:56:32 -70.655962 0.000000 BFGS: 229 15:56:32 -70.655962 0.000000 BFGS: 230 15:56:32 -70.655962 0.000000 BFGS: 231 15:56:32 -70.655962 0.000000 BFGS: 232 15:56:32 -70.655962 0.000000 BFGS: 233 15:56:32 -70.655962 0.000000 BFGS: 234 15:56:32 -70.655962 0.000000 BFGS: 235 15:56:32 -70.655962 0.000000 BFGS: 236 15:56:32 -70.655962 0.000000 BFGS: 237 15:56:32 -70.655962 0.000000 BFGS: 238 15:56:32 -70.655962 0.000000 BFGS: 239 15:56:32 -70.655962 0.000000 BFGS: 240 15:56:32 -70.655962 0.000000 BFGS: 241 15:56:32 -70.655962 0.000000 BFGS: 242 15:56:32 -70.655962 0.000000 BFGS: 243 15:56:33 -70.655962 0.000000 BFGS: 244 15:56:33 -70.655962 0.000000 BFGS: 245 15:56:33 -70.655962 0.000000 BFGS: 246 15:56:33 -70.655962 0.000000 BFGS: 247 15:56:33 -70.655962 0.000000 BFGS: 248 15:56:33 -70.655962 0.000000 BFGS: 249 15:56:33 -70.655962 0.000000 BFGS: 250 15:56:33 -70.655962 0.000000 BFGS: 251 15:56:33 -70.655962 0.000000 BFGS: 252 15:56:33 -70.655962 0.000000 BFGS: 253 15:56:33 -70.655962 0.000000 BFGS: 254 15:56:33 -70.655962 0.000000 BFGS: 255 15:56:33 -70.655962 0.000000 BFGS: 256 15:56:33 -70.655962 0.000001 BFGS: 257 15:56:33 -70.655962 0.000000 BFGS: 258 15:56:33 -70.655962 0.000000 BFGS: 259 15:56:33 -70.655962 0.000000 BFGS: 260 15:56:33 -70.655962 0.000000 BFGS: 261 15:56:33 -70.655962 0.000000 BFGS: 262 15:56:33 -70.655962 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15:56:35 -70.655962 0.000000 BFGS: 289 15:56:35 -70.655962 0.000000 BFGS: 290 15:56:35 -70.655962 0.000000 BFGS: 291 15:56:35 -70.655962 0.000000 BFGS: 292 15:56:35 -70.655962 0.000000 BFGS: 293 15:56:35 -70.655962 0.000000 BFGS: 294 15:56:35 -70.655962 0.000000 BFGS: 295 15:56:35 -70.655962 0.000000 BFGS: 296 15:56:36 -70.655962 0.000000 BFGS: 297 15:56:36 -70.655962 0.000000 BFGS: 298 15:56:36 -70.655962 0.000000 BFGS: 299 15:56:36 -70.655962 0.000001 BFGS: 300 15:56:36 -70.655962 0.000001 BFGS: 301 15:56:36 -70.655962 0.000001 BFGS: 302 15:56:36 -70.655962 0.000000 BFGS: 303 15:56:36 -70.655962 0.000001 BFGS: 304 15:56:36 -70.655962 0.000000 BFGS: 305 15:56:36 -70.655962 0.000000 BFGS: 306 15:56:36 -70.655962 0.000000 BFGS: 307 15:56:36 -70.655962 0.000000 BFGS: 308 15:56:36 -70.655962 0.000000 BFGS: 309 15:56:36 -70.655962 0.000000 BFGS: 310 15:56:36 -70.655962 0.000000 BFGS: 311 15:56:37 -70.655962 0.000000 BFGS: 312 15:56:37 -70.655962 0.000000 BFGS: 313 15:56:37 -70.655962 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15:56:39 -70.655962 0.000000 BFGS: 340 15:56:39 -70.655962 0.000000 BFGS: 341 15:56:39 -70.655962 0.000001 BFGS: 342 15:56:39 -70.655962 0.000000 BFGS: 343 15:56:39 -70.655962 0.000000 BFGS: 344 15:56:39 -70.655962 0.000000 BFGS: 345 15:56:39 -70.655962 0.000000 BFGS: 346 15:56:40 -70.655962 0.000000 BFGS: 347 15:56:40 -70.655962 0.000000 BFGS: 348 15:56:40 -70.655962 0.000000 BFGS: 349 15:56:40 -70.655962 0.000000 BFGS: 350 15:56:40 -70.655962 0.000000 BFGS: 351 15:56:40 -70.655962 0.000000 BFGS: 352 15:56:40 -70.655962 0.000000 BFGS: 353 15:56:40 -70.655962 0.000000 BFGS: 354 15:56:40 -70.655962 0.000000 BFGS: 355 15:56:40 -70.655962 0.000000 BFGS: 356 15:56:40 -70.655962 0.000000 BFGS: 357 15:56:40 -70.655962 0.000000 BFGS: 358 15:56:40 -70.655962 0.000000 BFGS: 359 15:56:40 -70.655962 0.000000 BFGS: 360 15:56:40 -70.655962 0.000000 BFGS: 361 15:56:40 -70.655962 0.000000 BFGS: 362 15:56:40 -70.655962 0.000000 BFGS: 363 15:56:40 -70.655962 0.000001 BFGS: 364 15:56:40 -70.655962 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15:56:42 -70.655962 0.000001 BFGS: 391 15:56:42 -70.655962 0.000000 BFGS: 392 15:56:42 -70.655962 0.000000 BFGS: 393 15:56:42 -70.655962 0.000000 BFGS: 394 15:56:43 -70.655962 0.000001 BFGS: 395 15:56:43 -70.655962 0.000000 BFGS: 396 15:56:43 -70.655962 0.000000 BFGS: 397 15:56:43 -70.655962 0.000000 BFGS: 398 15:56:43 -70.655962 0.000000 BFGS: 399 15:56:43 -70.655962 0.000000 BFGS: 400 15:56:43 -70.655962 0.000000 BFGS: 401 15:56:43 -70.655962 0.000000 BFGS: 402 15:56:43 -70.655962 0.000000 BFGS: 403 15:56:43 -70.655962 0.000000 BFGS: 404 15:56:43 -70.655962 0.000000 BFGS: 405 15:56:43 -70.655962 0.000000 BFGS: 406 15:56:43 -70.655962 0.000000 BFGS: 407 15:56:43 -70.655962 0.000000 BFGS: 408 15:56:43 -70.655962 0.000000 BFGS: 409 15:56:43 -70.655962 0.000000 BFGS: 410 15:56:43 -70.655962 0.000000 BFGS: 411 15:56:43 -70.655962 0.000000 BFGS: 412 15:56:44 -70.655962 0.000000 BFGS: 413 15:56:44 -70.655962 0.000000 BFGS: 414 15:56:44 -70.655962 0.000000 BFGS: 415 15:56:44 -70.655962 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15:56:45 -70.655962 0.000001 BFGS: 442 15:56:45 -70.655962 0.000000 BFGS: 443 15:56:45 -70.655962 0.000000 BFGS: 444 15:56:45 -70.655962 0.000000 BFGS: 445 15:56:45 -70.655962 0.000000 BFGS: 446 15:56:45 -70.655962 0.000000 BFGS: 447 15:56:45 -70.655962 0.000000 BFGS: 448 15:56:45 -70.655962 0.000000 BFGS: 449 15:56:45 -70.655962 0.000000 BFGS: 450 15:56:45 -70.655962 0.000000 BFGS: 451 15:56:45 -70.655962 0.000000 BFGS: 452 15:56:45 -70.655962 0.000000 BFGS: 453 15:56:45 -70.655962 0.000000 BFGS: 454 15:56:45 -70.655962 0.000000 BFGS: 455 15:56:45 -70.655962 0.000001 BFGS: 456 15:56:46 -70.655962 0.000000 BFGS: 457 15:56:46 -70.655962 0.000001 BFGS: 458 15:56:46 -70.655962 0.000000 BFGS: 459 15:56:46 -70.655962 0.000000 BFGS: 460 15:56:46 -70.655962 0.000000 BFGS: 461 15:56:46 -70.655962 0.000001 BFGS: 462 15:56:46 -70.655962 0.000001 BFGS: 463 15:56:46 -70.655962 0.000000 BFGS: 464 15:56:46 -70.655962 0.000000 BFGS: 465 15:56:46 -70.655962 0.000000 BFGS: 466 15:56:46 -70.655962 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15:56:49 -70.655962 0.000001 BFGS: 544 15:56:49 -70.655962 0.000000 BFGS: 545 15:56:49 -70.655962 0.000000 BFGS: 546 15:56:50 -70.655962 0.000000 BFGS: 547 15:56:50 -70.655962 0.000001 BFGS: 548 15:56:50 -70.655962 0.000000 BFGS: 549 15:56:50 -70.655962 0.000000 BFGS: 550 15:56:50 -70.655962 0.000000 BFGS: 551 15:56:50 -70.655962 0.000000 BFGS: 552 15:56:50 -70.655962 0.000001 BFGS: 553 15:56:50 -70.655962 0.000000 BFGS: 554 15:56:50 -70.655962 0.000000 BFGS: 555 15:56:50 -70.655962 0.000001 BFGS: 556 15:56:50 -70.655962 0.000000 BFGS: 557 15:56:50 -70.655962 0.000000 BFGS: 558 15:56:50 -70.655962 0.000000 BFGS: 559 15:56:50 -70.655962 0.000000 BFGS: 560 15:56:50 -70.655962 0.000001 BFGS: 561 15:56:50 -70.655962 0.000001 BFGS: 562 15:56:50 -70.655962 0.000000 BFGS: 563 15:56:50 -70.655962 0.000000 BFGS: 564 15:56:50 -70.655962 0.000000 BFGS: 565 15:56:50 -70.655962 0.000000 BFGS: 566 15:56:50 -70.655962 0.000001 BFGS: 567 15:56:50 -70.655962 0.000000 BFGS: 568 15:56:50 -70.655962 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15:56:51 -70.655962 0.000001 BFGS: 595 15:56:51 -70.655962 0.000000 BFGS: 596 15:56:51 -70.655962 0.000000 BFGS: 597 15:56:51 -70.655962 0.000000 BFGS: 598 15:56:52 -70.655962 0.000000 BFGS: 599 15:56:52 -70.655962 0.000001 BFGS: 600 15:56:52 -70.655962 0.000000 BFGS: 601 15:56:52 -70.655962 0.000000 BFGS: 602 15:56:52 -70.655962 0.000000 BFGS: 603 15:56:52 -70.655962 0.000001 BFGS: 604 15:56:52 -70.655962 0.000000 BFGS: 605 15:56:52 -70.655962 0.000000 BFGS: 606 15:56:52 -70.655962 0.000001 BFGS: 607 15:56:52 -70.655962 0.000000 BFGS: 608 15:56:52 -70.655962 0.000000 BFGS: 609 15:56:52 -70.655962 0.000001 BFGS: 610 15:56:52 -70.655962 0.000000 BFGS: 611 15:56:52 -70.655962 0.000000 BFGS: 612 15:56:52 -70.655962 0.000000 BFGS: 613 15:56:52 -70.655962 0.000000 BFGS: 614 15:56:52 -70.655962 0.000001 BFGS: 615 15:56:52 -70.655962 0.000000 BFGS: 616 15:56:52 -70.655962 0.000001 BFGS: 617 15:56:52 -70.655962 0.000001 BFGS: 618 15:56:52 -70.655962 0.000001 BFGS: 619 15:56:52 -70.655962 0.000000 BFGS: 620 15:56:52 -70.655962 0.000000 BFGS: 621 15:56:53 -70.655962 0.000000 BFGS: 622 15:56:53 -70.655962 0.000000 BFGS: 623 15:56:53 -70.655962 0.000001 BFGS: 624 15:56:53 -70.655962 0.000000 BFGS: 625 15:56:53 -70.655962 0.000000 BFGS: 626 15:56:53 -70.655962 0.000000 BFGS: 627 15:56:53 -70.655962 0.000001 BFGS: 628 15:56:53 -70.655962 0.000000 BFGS: 629 15:56:53 -70.655962 0.000000 BFGS: 630 15:56:53 -70.655962 0.000001 BFGS: 631 15:56:53 -70.655962 0.000000 BFGS: 632 15:56:53 -70.655962 0.000000 BFGS: 633 15:56:53 -70.655962 0.000000 BFGS: 634 15:56:53 -70.655962 0.000000 BFGS: 635 15:56:53 -70.655962 0.000000 BFGS: 636 15:56:53 -70.655962 0.000000 BFGS: 637 15:56:53 -70.655962 0.000000 BFGS: 638 15:56:53 -70.655962 0.000000 BFGS: 639 15:56:53 -70.655962 0.000000 BFGS: 640 15:56:53 -70.655962 0.000000 BFGS: 641 15:56:53 -70.655962 0.000001 BFGS: 642 15:56:53 -70.655962 0.000000 BFGS: 643 15:56:53 -70.655962 0.000000 BFGS: 644 15:56:53 -70.655962 0.000000 BFGS: 645 15:56:53 -70.655962 0.000000 BFGS: 646 15:56:54 -70.655962 0.000001 BFGS: 647 15:56:54 -70.655962 0.000000 BFGS: 648 15:56:54 -70.655962 0.000000 BFGS: 649 15:56:54 -70.655962 0.000000 BFGS: 650 15:56:54 -70.655962 0.000000 BFGS: 651 15:56:54 -70.655962 0.000000 BFGS: 652 15:56:54 -70.655962 0.000000 BFGS: 653 15:56:54 -70.655962 0.000000 Minimization converged after 653 steps. Maximum force component: 9.135569727153109e-09 eV/Angstrom Maximum stress component: 5.86481891145435e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[0.00000000e+00 5.00000000e-01 2.09441852e-01] [5.00000000e-01 7.24627602e-32 7.90558148e-01] [0.00000000e+00 1.98324175e-01 8.73940227e-01] [3.96216043e-32 8.01675825e-01 8.73940227e-01] [3.01675825e-01 5.00000000e-01 8.73940227e-01] [6.98324175e-01 5.00000000e-01 8.73940227e-01] [5.00000000e-01 6.98324175e-01 1.26059773e-01] [5.00000000e-01 3.01675825e-01 1.26059773e-01] [1.98324175e-01 0.00000000e+00 1.26059773e-01] [8.01675825e-01 0.00000000e+00 1.26059773e-01] [1.54756705e-32 0.00000000e+00 3.67358043e-35] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.15334847e-32 5.00000000e-01 4.22448404e-01] [5.00000000e-01 0.00000000e+00 5.77551596e-01] [2.26772292e-32 5.00000000e-01 9.34969063e-01] [5.00000000e-01 0.00000000e+00 6.50309370e-02]] cellpar = Cell([[5.188065207458554, -3.510818602452816e-36, -1.1472736235010747e-37], [4.712426572452646e-36, 5.188065207458553, 4.3037141202551596e-17], [-6.360310106126942e-53, 5.266057350068338e-17, 5.152439855716851]]) forces = [[-3.61965085e-62 2.99691469e-26 2.93225338e-09] [ 3.61965085e-62 -2.99691469e-26 -2.93225338e-09] [-2.43422563e-45 -2.67991896e-09 -4.22234597e-10] [ 2.43422563e-45 2.67991896e-09 -4.22234597e-10] [ 2.67991896e-09 -4.31548575e-27 -4.22234597e-10] [-2.67991896e-09 -4.31543779e-27 -4.22234597e-10] [-3.19739204e-32 -2.67991896e-09 4.22234597e-10] [ 3.19739204e-32 2.67991896e-09 4.22234597e-10] [-2.67991896e-09 4.31546976e-27 4.22234597e-10] [ 2.67991896e-09 4.31542180e-27 4.22234597e-10] [-2.32340568e-67 -2.55791363e-31 -2.12189489e-48] [ 3.48510852e-67 3.83687045e-31 3.18284233e-48] [-1.12771926e-61 9.33702002e-26 9.13556973e-09] [-3.99674005e-33 -9.33702002e-26 -9.13556973e-09] [-1.59288281e-62 1.31892662e-26 1.29042015e-09] [ 1.59288281e-62 -1.31892662e-26 -1.29042015e-09]] stress = [-7.68618704e-11 -7.68618704e-11 -5.86481891e-10 5.32786732e-26 5.97221158e-63 1.33632980e-62] energy per atom = -4.366101353903179 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0