element(s): ['N', 'O'] AFLOW prototype label: AB_mP8_14_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7939', '0.58596682', '0.97222508', '126.6975', '0.23828438', '0.12511969', '0.20101465', '0.16010558', '0.89661593', '0.24269826'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.76171562 0.12511969 0.03726973] [0.83989442 0.89661593 0.91740732]] spacegroup = 14 cell = [[6.0126, 0, 0], [0, 3.981, 0], [2.7960640567941, 0, 5.9842036086938]] ========================================= Step Time Energy fmax BFGS: 0 16:14:59 -25.830205 9.2164 BFGS: 1 16:14:59 -26.951681 5.5838 BFGS: 2 16:15:00 -27.174818 2.4749 BFGS: 3 16:15:00 -27.270702 1.1807 BFGS: 4 16:15:00 -27.291172 1.5569 BFGS: 5 16:15:00 -27.321911 0.7823 BFGS: 6 16:15:00 -27.417896 0.4624 BFGS: 7 16:15:00 -27.497620 0.7025 BFGS: 8 16:15:00 -27.605097 4.9474 BFGS: 9 16:15:00 -25.893865 1.0362 BFGS: 10 16:15:00 -26.231535 11.9823 BFGS: 11 16:15:00 -27.346739 19.0834 BFGS: 12 16:15:00 -27.768495 10.6492 BFGS: 13 16:15:00 -28.859638 9.4846 BFGS: 14 16:15:00 -26.300441 3.5642 BFGS: 15 16:15:00 -26.148469 2.9862 BFGS: 16 16:15:00 -26.382437 1.5392 BFGS: 17 16:15:00 -26.353432 2.7289 BFGS: 18 16:15:00 -26.422443 0.4591 BFGS: 19 16:15:00 -26.426015 0.1828 BFGS: 20 16:15:00 -26.428501 0.2036 BFGS: 21 16:15:00 -26.433382 0.4140 BFGS: 22 16:15:00 -26.459096 0.5631 BFGS: 23 16:15:00 -26.479202 0.5478 BFGS: 24 16:15:00 -26.481075 0.0917 BFGS: 25 16:15:00 -26.482102 0.1632 BFGS: 26 16:15:00 -26.482894 0.2254 BFGS: 27 16:15:00 -26.483901 0.2221 BFGS: 28 16:15:00 -26.485653 0.1195 BFGS: 29 16:15:00 -26.486791 0.1242 BFGS: 30 16:15:00 -26.487579 0.1682 BFGS: 31 16:15:00 -26.488894 0.1755 BFGS: 32 16:15:00 -26.491217 0.1679 BFGS: 33 16:15:00 -26.495043 0.1741 BFGS: 34 16:15:00 -26.498864 0.3687 BFGS: 35 16:15:00 -26.499471 0.1201 BFGS: 36 16:15:00 -26.502963 0.2479 BFGS: 37 16:15:00 -26.504608 0.2941 BFGS: 38 16:15:00 -26.505661 0.2903 BFGS: 39 16:15:00 -26.509314 0.0388 BFGS: 40 16:15:00 -26.509418 0.0503 BFGS: 41 16:15:00 -26.509618 0.0380 BFGS: 42 16:15:00 -26.510100 0.0374 BFGS: 43 16:15:00 -26.510375 0.0405 BFGS: 44 16:15:00 -26.510826 0.0402 BFGS: 45 16:15:00 -26.511493 0.0432 BFGS: 46 16:15:00 -26.512689 0.0567 BFGS: 47 16:15:00 -26.514241 0.0790 BFGS: 48 16:15:00 -26.516057 0.1110 BFGS: 49 16:15:00 -26.518005 0.1380 BFGS: 50 16:15:00 -26.519579 0.1232 BFGS: 51 16:15:00 -26.521727 0.2054 BFGS: 52 16:15:00 -26.523619 0.2170 BFGS: 53 16:15:00 -26.525840 0.2344 BFGS: 54 16:15:00 -26.528500 0.2084 BFGS: 55 16:15:00 -26.532089 0.0483 BFGS: 56 16:15:00 -26.533939 0.1462 BFGS: 57 16:15:00 -26.535277 0.0941 BFGS: 58 16:15:00 -26.536241 0.0678 BFGS: 59 16:15:00 -26.537819 0.0868 BFGS: 60 16:15:00 -26.536594 0.0404 BFGS: 61 16:15:00 -26.539121 0.0247 BFGS: 62 16:15:00 -26.536778 0.0574 BFGS: 63 16:15:00 -26.536874 0.0287 BFGS: 64 16:15:00 -26.538366 0.0729 BFGS: 65 16:15:00 -26.539050 0.0315 BFGS: 66 16:15:00 -26.536308 0.0679 BFGS: 67 16:15:00 -26.536702 0.0298 BFGS: 68 16:15:00 -26.535879 0.1142 BFGS: 69 16:15:00 -26.539164 0.0365 BFGS: 70 16:15:00 -26.536250 0.0593 BFGS: 71 16:15:00 -26.536667 0.0284 BFGS: 72 16:15:00 -26.536126 0.1005 BFGS: 73 16:15:01 -26.539331 0.0329 BFGS: 74 16:15:01 -26.536453 0.0417 BFGS: 75 16:15:01 -26.536790 0.0239 BFGS: 76 16:15:01 -26.535984 0.1059 BFGS: 77 16:15:01 -26.539318 0.0391 BFGS: 78 16:15:01 -26.536367 0.0500 BFGS: 79 16:15:01 -26.536761 0.0264 BFGS: 80 16:15:01 -26.536369 0.1012 BFGS: 81 16:15:01 -26.539427 0.0336 BFGS: 82 16:15:01 -26.536542 0.0402 BFGS: 83 16:15:01 -26.536882 0.0239 BFGS: 84 16:15:01 -26.536143 0.1035 BFGS: 85 16:15:01 -26.539381 0.0397 BFGS: 86 16:15:01 -26.536407 0.0506 BFGS: 87 16:15:01 -26.536820 0.0266 BFGS: 88 16:15:01 -26.536470 0.0997 BFGS: 89 16:15:01 -26.539510 0.0332 BFGS: 90 16:15:01 -26.536625 0.0380 BFGS: 91 16:15:01 -26.536967 0.0234 BFGS: 92 16:15:01 -26.535927 0.1014 BFGS: 93 16:15:01 -26.539432 0.0418 BFGS: 94 16:15:01 -26.536461 0.0498 BFGS: 95 16:15:01 -26.536887 0.0249 BFGS: 96 16:15:01 -26.537897 0.1244 BFGS: 97 16:15:01 -26.536949 0.0771 BFGS: 98 16:15:01 -26.539482 0.0440 BFGS: 99 16:15:01 -26.537052 0.0373 BFGS: 100 16:15:01 -26.537253 0.0421 BFGS: 101 16:15:01 -26.533754 0.0946 BFGS: 102 16:15:01 -26.539102 0.0637 BFGS: 103 16:15:01 -26.536591 0.0232 BFGS: 104 16:15:01 -26.537103 0.0372 BFGS: 105 16:15:01 -26.533389 0.0960 BFGS: 106 16:15:01 -26.539047 0.1164 BFGS: 107 16:15:01 -26.533795 0.2921 BFGS: 108 16:15:01 -26.536622 0.0311 BFGS: 109 16:15:01 -26.539284 0.0847 BFGS: 110 16:15:01 -26.537137 0.0463 BFGS: 111 16:15:01 -26.537458 0.0529 BFGS: 112 16:15:01 -26.532669 0.0812 BFGS: 113 16:15:01 -26.539093 0.0662 BFGS: 114 16:15:01 -26.536825 0.0221 BFGS: 115 16:15:01 -26.537374 0.0414 BFGS: 116 16:15:01 -26.532836 0.0736 BFGS: 117 16:15:01 -26.539270 0.0653 BFGS: 118 16:15:01 -26.536831 0.0251 BFGS: 119 16:15:01 -26.537398 0.0431 BFGS: 120 16:15:01 -26.533760 0.1562 BFGS: 121 16:15:01 -26.539335 0.0729 BFGS: 122 16:15:01 -26.536787 0.0281 BFGS: 123 16:15:01 -26.537401 0.0381 BFGS: 124 16:15:01 -26.534060 0.1570 BFGS: 125 16:15:01 -26.539424 0.0714 BFGS: 126 16:15:01 -26.536826 0.0307 BFGS: 127 16:15:01 -26.537450 0.0358 BFGS: 128 16:15:01 -26.534178 0.1613 BFGS: 129 16:15:01 -26.539469 0.0708 BFGS: 130 16:15:01 -26.536874 0.0334 BFGS: 131 16:15:01 -26.537514 0.0341 BFGS: 132 16:15:01 -26.534208 0.1660 BFGS: 133 16:15:01 -26.539503 0.0707 BFGS: 134 16:15:01 -26.536926 0.0365 BFGS: 135 16:15:01 -26.537585 0.0327 BFGS: 136 16:15:01 -26.534201 0.1711 BFGS: 137 16:15:01 -26.539533 0.0708 BFGS: 138 16:15:01 -26.536981 0.0399 BFGS: 139 16:15:01 -26.537659 0.0313 BFGS: 140 16:15:01 -26.534174 0.1766 BFGS: 141 16:15:01 -26.539561 0.0710 BFGS: 142 16:15:01 -26.537038 0.0437 BFGS: 143 16:15:01 -26.537737 0.0300 BFGS: 144 16:15:02 -26.534138 0.1827 BFGS: 145 16:15:02 -26.539587 0.0713 BFGS: 146 16:15:02 -26.537096 0.0478 BFGS: 147 16:15:02 -26.537818 0.0288 BFGS: 148 16:15:02 -26.534094 0.1894 BFGS: 149 16:15:02 -26.539613 0.0716 BFGS: 150 16:15:02 -26.537156 0.0522 BFGS: 151 16:15:02 -26.537903 0.0276 BFGS: 152 16:15:02 -26.534045 0.1966 BFGS: 153 16:15:02 -26.539637 0.0720 BFGS: 154 16:15:02 -26.537218 0.0569 BFGS: 155 16:15:02 -26.537990 0.0266 BFGS: 156 16:15:02 -26.533992 0.2051 BFGS: 157 16:15:02 -26.539657 0.0728 BFGS: 158 16:15:02 -26.537271 0.0621 BFGS: 159 16:15:02 -26.540323 0.0216 BFGS: 160 16:15:02 -26.538035 0.0240 BFGS: 161 16:15:02 -26.538149 0.0247 BFGS: 162 16:15:02 -26.541213 0.0512 BFGS: 163 16:15:02 -26.541363 0.0467 BFGS: 164 16:15:02 -26.541894 0.0667 BFGS: 165 16:15:02 -26.542154 0.0875 BFGS: 166 16:15:02 -26.539589 0.1215 BFGS: 167 16:15:02 -26.542496 0.0942 BFGS: 168 16:15:02 -26.540179 0.0907 BFGS: 169 16:15:02 -26.542519 0.0937 BFGS: 170 16:15:02 -26.542530 0.0930 BFGS: 171 16:15:02 -26.540184 0.0858 BFGS: 172 16:15:02 -26.540273 0.0840 BFGS: 173 16:15:02 -26.535681 0.1389 BFGS: 174 16:15:02 -26.541783 0.0623 BFGS: 175 16:15:02 -26.539433 0.0952 BFGS: 176 16:15:02 -26.542547 0.0729 BFGS: 177 16:15:02 -26.540113 0.0706 BFGS: 178 16:15:02 -26.540273 0.0690 BFGS: 179 16:15:02 -26.535504 0.1514 BFGS: 180 16:15:02 -26.541819 0.0536 BFGS: 181 16:15:02 -26.539545 0.0817 BFGS: 182 16:15:02 -26.542534 0.0636 BFGS: 183 16:15:02 -26.540152 0.0613 BFGS: 184 16:15:02 -26.542571 0.0648 BFGS: 185 16:15:02 -26.540304 0.0602 BFGS: 186 16:15:02 -26.542583 0.0660 BFGS: 187 16:15:02 -26.542595 0.0668 BFGS: 188 16:15:02 -26.542996 0.1236 BFGS: 189 16:15:02 -26.543057 0.1071 BFGS: 190 16:15:02 -26.543199 0.0733 BFGS: 191 16:15:02 -26.541114 0.0346 BFGS: 192 16:15:02 -26.541334 0.0337 BFGS: 193 16:15:02 -26.541868 0.0494 BFGS: 194 16:15:02 -26.542036 0.0311 BFGS: 195 16:15:02 -26.542059 0.0407 BFGS: 196 16:15:02 -26.542110 0.0374 BFGS: 197 16:15:02 -26.544429 0.0277 BFGS: 198 16:15:02 -26.542232 0.0345 BFGS: 199 16:15:02 -26.544522 0.0216 BFGS: 200 16:15:02 -26.542270 0.0382 BFGS: 201 16:15:02 -26.544530 0.0272 BFGS: 202 16:15:02 -26.542281 0.0381 BFGS: 203 16:15:02 -26.544533 0.0254 BFGS: 204 16:15:02 -26.544534 0.0246 BFGS: 205 16:15:02 -26.542284 0.0401 BFGS: 206 16:15:02 -26.542288 0.0376 BFGS: 207 16:15:02 -26.542326 0.0263 BFGS: 208 16:15:02 -26.544609 0.0373 BFGS: 209 16:15:02 -26.544690 0.0381 BFGS: 210 16:15:02 -26.545144 0.0186 BFGS: 211 16:15:02 -26.543185 0.0504 BFGS: 212 16:15:02 -26.543406 0.0293 BFGS: 213 16:15:02 -26.545683 0.0474 BFGS: 214 16:15:02 -26.545717 0.0381 BFGS: 215 16:15:02 -26.545734 0.0301 BFGS: 216 16:15:02 -26.543501 0.0461 BFGS: 217 16:15:02 -26.543544 0.0374 BFGS: 218 16:15:02 -26.545743 0.0731 BFGS: 219 16:15:03 -26.545806 0.0473 BFGS: 220 16:15:03 -26.545862 0.0314 BFGS: 221 16:15:03 -26.543590 0.0441 BFGS: 222 16:15:03 -26.543671 0.0328 BFGS: 223 16:15:03 -26.545999 0.0689 BFGS: 224 16:15:03 -26.546072 0.0559 BFGS: 225 16:15:03 -26.543985 0.0682 BFGS: 226 16:15:03 -26.544201 0.0343 BFGS: 227 16:15:03 -26.544714 0.0916 BFGS: 228 16:15:03 -26.545159 0.0754 BFGS: 229 16:15:03 -26.545356 0.0457 BFGS: 230 16:15:03 -26.545553 0.0797 BFGS: 231 16:15:03 -26.545742 0.0771 BFGS: 232 16:15:03 -26.546022 0.0592 BFGS: 233 16:15:03 -26.548327 0.0374 BFGS: 234 16:15:03 -26.548433 0.0370 BFGS: 235 16:15:03 -26.546135 0.0368 BFGS: 236 16:15:03 -26.546189 0.0411 BFGS: 237 16:15:03 -26.548227 0.0847 BFGS: 238 16:15:03 -26.548432 0.0532 BFGS: 239 16:15:03 -26.546033 0.0442 BFGS: 240 16:15:03 -26.546176 0.0483 BFGS: 241 16:15:03 -26.547864 0.1177 BFGS: 242 16:15:03 -26.548390 0.0616 BFGS: 243 16:15:03 -26.545861 0.0435 BFGS: 244 16:15:03 -26.546127 0.0468 BFGS: 245 16:15:03 -26.547602 0.1298 BFGS: 246 16:15:03 -26.548381 0.0614 BFGS: 247 16:15:03 -26.545677 0.0429 BFGS: 248 16:15:03 -26.546057 0.0447 BFGS: 249 16:15:03 -26.547564 0.1243 BFGS: 250 16:15:03 -26.548415 0.0583 BFGS: 251 16:15:03 -26.545540 0.0430 BFGS: 252 16:15:03 -26.545988 0.0438 BFGS: 253 16:15:03 -26.547548 0.1188 BFGS: 254 16:15:03 -26.548457 0.0551 BFGS: 255 16:15:03 -26.545505 0.0435 BFGS: 256 16:15:03 -26.545957 0.0443 BFGS: 257 16:15:03 -26.547472 0.1164 BFGS: 258 16:15:03 -26.548471 0.0542 BFGS: 259 16:15:03 -26.545451 0.0446 BFGS: 260 16:15:03 -26.545925 0.0447 BFGS: 261 16:15:03 -26.547413 0.1131 BFGS: 262 16:15:03 -26.548488 0.0526 BFGS: 263 16:15:03 -26.545449 0.0455 BFGS: 264 16:15:03 -26.545918 0.0455 BFGS: 265 16:15:03 -26.547316 0.1110 BFGS: 266 16:15:03 -26.548487 0.0531 BFGS: 267 16:15:03 -26.545329 0.0472 BFGS: 268 16:15:03 -26.545861 0.0452 BFGS: 269 16:15:03 -26.547343 0.1046 BFGS: 270 16:15:03 -26.546265 0.0504 BFGS: 271 16:15:03 -26.548223 0.0665 BFGS: 272 16:15:03 -26.548427 0.0580 BFGS: 273 16:15:03 -26.545423 0.0519 BFGS: 274 16:15:03 -26.545894 0.0474 BFGS: 275 16:15:03 -26.547341 0.0946 BFGS: 276 16:15:03 -26.548521 0.0484 BFGS: 277 16:15:03 -26.545481 0.0508 BFGS: 278 16:15:03 -26.545929 0.0478 BFGS: 279 16:15:03 -26.547240 0.0938 BFGS: 280 16:15:03 -26.548492 0.0523 BFGS: 281 16:15:03 -26.545115 0.0551 BFGS: 282 16:15:03 -26.545755 0.0466 BFGS: 283 16:15:03 -26.547557 0.0820 BFGS: 284 16:15:03 -26.546187 0.0483 BFGS: 285 16:15:03 -26.548358 0.0581 BFGS: 286 16:15:03 -26.546291 0.0501 BFGS: 287 16:15:03 -26.548480 0.0545 BFGS: 288 16:15:03 -26.548521 0.0520 BFGS: 289 16:15:03 -26.546021 0.0527 BFGS: 290 16:15:03 -26.546164 0.0515 BFGS: 291 16:15:03 -26.546953 0.0878 BFGS: 292 16:15:03 -26.548286 0.0583 BFGS: 293 16:15:03 -26.545382 0.0637 BFGS: 294 16:15:03 -26.545903 0.0507 BFGS: 295 16:15:03 -26.547476 0.0713 BFGS: 296 16:15:04 -26.546284 0.0484 BFGS: 297 16:15:04 -26.548286 0.0559 BFGS: 298 16:15:04 -26.548488 0.0518 BFGS: 299 16:15:04 -26.545530 0.0602 BFGS: 300 16:15:04 -26.545941 0.0513 BFGS: 301 16:15:04 -26.547431 0.0697 BFGS: 302 16:15:04 -26.546315 0.0485 BFGS: 303 16:15:04 -26.548258 0.0556 BFGS: 304 16:15:04 -26.548468 0.0522 BFGS: 305 16:15:04 -26.545389 0.0647 BFGS: 306 16:15:04 -26.545884 0.0521 BFGS: 307 16:15:04 -26.547563 0.0646 BFGS: 308 16:15:04 -26.546267 0.0482 BFGS: 309 16:15:04 -26.548351 0.0530 BFGS: 310 16:15:04 -26.548546 0.0484 BFGS: 311 16:15:04 -26.545783 0.0561 BFGS: 312 16:15:04 -26.546060 0.0511 BFGS: 313 16:15:04 -26.547230 0.0685 BFGS: 314 16:15:04 -26.548480 0.0508 BFGS: 315 16:15:04 -26.545274 0.0674 BFGS: 316 16:15:04 -26.545832 0.0525 BFGS: 317 16:15:04 -26.547660 0.0600 BFGS: 318 16:15:04 -26.546229 0.0478 BFGS: 319 16:15:04 -26.548433 0.0505 BFGS: 320 16:15:04 -26.546324 0.0480 BFGS: 321 16:15:04 -26.548552 0.0484 BFGS: 322 16:15:04 -26.548589 0.0447 BFGS: 323 16:15:04 -26.546218 0.0511 BFGS: 324 16:15:04 -26.546282 0.0502 BFGS: 325 16:15:04 -26.546821 0.0686 BFGS: 326 16:15:04 -26.548227 0.0536 BFGS: 327 16:15:04 -26.545516 0.0676 BFGS: 328 16:15:04 -26.545986 0.0536 BFGS: 329 16:15:04 -26.547453 0.0577 BFGS: 330 16:15:04 -26.546348 0.0480 BFGS: 331 16:15:04 -26.548305 0.0515 BFGS: 332 16:15:04 -26.548520 0.0496 BFGS: 333 16:15:04 -26.545473 0.0673 BFGS: 334 16:15:04 -26.545928 0.0542 BFGS: 335 16:15:04 -26.547596 0.0558 BFGS: 336 16:15:04 -26.546297 0.0481 BFGS: 337 16:15:04 -26.548409 0.0499 BFGS: 338 16:15:04 -26.548605 0.0451 BFGS: 339 16:15:04 -26.545966 0.0547 BFGS: 340 16:15:04 -26.546165 0.0509 BFGS: 341 16:15:04 -26.547123 0.0611 BFGS: 342 16:15:04 -26.548452 0.0502 BFGS: 343 16:15:04 -26.545388 0.0696 BFGS: 344 16:15:04 -26.545898 0.0545 BFGS: 345 16:15:04 -26.547662 0.0536 BFGS: 346 16:15:04 -26.546276 0.0481 BFGS: 347 16:15:04 -26.548471 0.0486 BFGS: 348 16:15:04 -26.546367 0.0475 BFGS: 349 16:15:04 -26.548596 0.0469 BFGS: 350 16:15:04 -26.548634 0.0428 BFGS: 351 16:15:04 -26.546277 0.0503 BFGS: 352 16:15:04 -26.546332 0.0494 BFGS: 353 16:15:04 -26.546804 0.0621 BFGS: 354 16:15:04 -26.548260 0.0514 BFGS: 355 16:15:04 -26.545569 0.0681 BFGS: 356 16:15:04 -26.546017 0.0544 BFGS: 357 16:15:04 -26.547496 0.0533 BFGS: 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9931 16:18:00 -26.580227 0.0462 BFGS: 9932 16:18:00 -26.582040 0.0555 BFGS: 9933 16:18:00 -26.582483 0.0436 BFGS: 9934 16:18:00 -26.579057 0.0483 BFGS: 9935 16:18:00 -26.579751 0.0469 BFGS: 9936 16:18:00 -26.579103 0.0851 BFGS: 9937 16:18:00 -26.582288 0.0502 BFGS: 9938 16:18:00 -26.577882 0.0521 BFGS: 9939 16:18:00 -26.579139 0.0480 BFGS: 9940 16:18:00 -26.580275 0.0759 BFGS: 9941 16:18:00 -26.580141 0.0463 BFGS: 9942 16:18:00 -26.582146 0.0535 BFGS: 9943 16:18:00 -26.582561 0.0383 BFGS: 9944 16:18:00 -26.579434 0.0474 BFGS: 9945 16:18:00 -26.579940 0.0466 BFGS: 9946 16:18:00 -26.578716 0.0877 BFGS: 9947 16:18:00 -26.582081 0.0547 BFGS: 9948 16:18:00 -26.577976 0.0517 BFGS: 9949 16:18:00 -26.579207 0.0479 BFGS: 9950 16:18:00 -26.580153 0.0770 BFGS: 9951 16:18:00 -26.580199 0.0463 BFGS: 9952 16:18:00 -26.582076 0.0548 BFGS: 9953 16:18:00 -26.582510 0.0422 BFGS: 9954 16:18:00 -26.579166 0.0480 BFGS: 9955 16:18:00 -26.579806 0.0468 BFGS: 9956 16:18:00 -26.578994 0.0858 BFGS: 9957 16:18:00 -26.582232 0.0516 BFGS: 9958 16:18:00 -26.577855 0.0522 BFGS: 9959 16:18:00 -26.579128 0.0481 BFGS: 9960 16:18:00 -26.580297 0.0758 BFGS: 9961 16:18:00 -26.580132 0.0463 BFGS: 9962 16:18:00 -26.582159 0.0532 BFGS: 9963 16:18:00 -26.582570 0.0373 BFGS: 9964 16:18:00 -26.579491 0.0473 BFGS: 9965 16:18:00 -26.579968 0.0466 BFGS: 9966 16:18:00 -26.578658 0.0881 BFGS: 9967 16:18:00 -26.582050 0.0553 BFGS: 9968 16:18:00 -26.578002 0.0516 BFGS: 9969 16:18:00 -26.579225 0.0478 BFGS: 9970 16:18:00 -26.580122 0.0772 BFGS: 9971 16:18:00 -26.580216 0.0463 BFGS: 9972 16:18:00 -26.582058 0.0552 BFGS: 9973 16:18:00 -26.582497 0.0430 BFGS: 9974 16:18:00 -26.579108 0.0482 BFGS: 9975 16:18:00 -26.579777 0.0468 BFGS: 9976 16:18:00 -26.579055 0.0854 BFGS: 9977 16:18:00 -26.582264 0.0509 BFGS: 9978 16:18:00 -26.577848 0.0523 BFGS: 9979 16:18:00 -26.579123 0.0481 BFGS: 9980 16:18:01 -26.580309 0.0757 BFGS: 9981 16:18:01 -26.580127 0.0463 BFGS: 9982 16:18:01 -26.582167 0.0531 BFGS: 9983 16:18:01 -26.582576 0.0368 BFGS: 9984 16:18:01 -26.579525 0.0473 BFGS: 9985 16:18:01 -26.579986 0.0465 BFGS: 9986 16:18:01 -26.578624 0.0883 BFGS: 9987 16:18:01 -26.582031 0.0557 BFGS: 9988 16:18:01 -26.578017 0.0516 BFGS: 9989 16:18:01 -26.579237 0.0478 BFGS: 9990 16:18:01 -26.580104 0.0774 BFGS: 9991 16:18:01 -26.580226 0.0462 BFGS: 9992 16:18:01 -26.582047 0.0554 BFGS: 9993 16:18:01 -26.582489 0.0434 BFGS: 9994 16:18:01 -26.579074 0.0482 BFGS: 9995 16:18:01 -26.579761 0.0468 BFGS: 9996 16:18:01 -26.579091 0.0852 BFGS: 9997 16:18:01 -26.582283 0.0504 BFGS: 9998 16:18:01 -26.577873 0.0522 BFGS: 9999 16:18:01 -26.579136 0.0481 BFGS: 10000 16:18:01 -26.580287 0.0758 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04511232599123211 eV/Angstrom Maximum stress component: 0.003938145831412153 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.75201962 0.36566069 0.09649727] [0.24798038 0.86566069 0.40350273] [0.24798038 0.63433931 0.90350273] [0.75201962 0.13433931 0.59649727] [0.74908738 0.05897606 0.02837931] [0.25091262 0.55897606 0.47162069] [0.25091262 0.94102394 0.97162069] [0.74908738 0.44102394 0.52837931]] cellpar = Cell([[8.469745732581961, 3.728592291839613e-17, 2.4292484116145836], [2.121583326348848e-17, 3.727590740318632, -4.0402032487914594e-17], [3.545114380864233, -6.147826027744061e-18, 5.586415846280203]]) forces = [[ 0.00251435 -0.04256918 0.01736834] [-0.00251435 -0.04256918 -0.01736834] [-0.00251435 0.04256918 -0.01736834] [ 0.00251435 0.04256918 0.01736834] [-0.00460195 0.04511233 -0.01859708] [ 0.00460195 0.04511233 0.01859708] [ 0.00460195 -0.04511233 0.01859708] [-0.00460195 -0.04511233 -0.01859708]] stress = [-1.74836404e-04 -3.93814583e-03 -3.08250322e-04 3.40323111e-21 -1.94767968e-04 -3.04452524e-21] energy per atom = -3.2266829976035156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0