element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:12:36 -37.058738 3.4381 BFGS: 1 16:12:36 -37.731404 3.5835 BFGS: 2 16:12:36 -38.817441 1.5359 BFGS: 3 16:12:36 -39.797952 1.1995 BFGS: 4 16:12:36 -40.491001 1.3313 BFGS: 5 16:12:36 -41.052661 1.1934 BFGS: 6 16:12:36 -41.487312 0.9294 BFGS: 7 16:12:36 -41.793184 0.5985 BFGS: 8 16:12:36 -41.978904 0.4606 BFGS: 9 16:12:36 -42.055907 0.4432 BFGS: 10 16:12:36 -42.069843 0.4378 BFGS: 11 16:12:37 -42.083378 0.4318 BFGS: 12 16:12:37 -42.110943 0.4199 BFGS: 13 16:12:37 -42.143252 0.4068 BFGS: 14 16:12:37 -42.178619 0.3931 BFGS: 15 16:12:37 -42.215814 0.3792 BFGS: 16 16:12:37 -42.253992 0.3653 BFGS: 17 16:12:37 -42.292539 0.3515 BFGS: 18 16:12:37 -42.330999 0.3379 BFGS: 19 16:12:37 -42.369035 0.3246 BFGS: 20 16:12:37 -42.406408 0.3116 BFGS: 21 16:12:37 -42.442947 0.2991 BFGS: 22 16:12:37 -42.478541 0.2869 BFGS: 23 16:12:37 -42.513119 0.2773 BFGS: 24 16:12:37 -42.546639 0.2705 BFGS: 25 16:12:37 -42.579083 0.2638 BFGS: 26 16:12:37 -42.610448 0.2572 BFGS: 27 16:12:37 -42.640742 0.2506 BFGS: 28 16:12:37 -42.669979 0.2442 BFGS: 29 16:12:37 -42.698182 0.2378 BFGS: 30 16:12:37 -42.725373 0.2314 BFGS: 31 16:12:37 -42.751580 0.2252 BFGS: 32 16:12:38 -42.776829 0.2191 BFGS: 33 16:12:38 -42.801149 0.2130 BFGS: 34 16:12:38 -42.824569 0.2070 BFGS: 35 16:12:38 -42.847116 0.2012 BFGS: 36 16:12:38 -42.868818 0.1954 BFGS: 37 16:12:38 -42.889704 0.1897 BFGS: 38 16:12:38 -42.909799 0.1841 BFGS: 39 16:12:38 -42.929130 0.1786 BFGS: 40 16:12:38 -42.947721 0.1732 BFGS: 41 16:12:38 -42.965599 0.1679 BFGS: 42 16:12:38 -42.982785 0.1627 BFGS: 43 16:12:38 -42.999304 0.1576 BFGS: 44 16:12:38 -43.015178 0.1526 BFGS: 45 16:12:38 -43.030427 0.1477 BFGS: 46 16:12:38 -43.045073 0.1428 BFGS: 47 16:12:38 -43.059136 0.1381 BFGS: 48 16:12:38 -43.072634 0.1335 BFGS: 49 16:12:38 -43.085587 0.1289 BFGS: 50 16:12:38 -43.098011 0.1245 BFGS: 51 16:12:39 -43.109925 0.1201 BFGS: 52 16:12:39 -43.121344 0.1158 BFGS: 53 16:12:39 -43.132284 0.1117 BFGS: 54 16:12:39 -43.142761 0.1076 BFGS: 55 16:12:39 -43.152790 0.1036 BFGS: 56 16:12:39 -43.162383 0.0996 BFGS: 57 16:12:39 -43.171556 0.0958 BFGS: 58 16:12:39 -43.180320 0.0921 BFGS: 59 16:12:39 -43.188689 0.0884 BFGS: 60 16:12:39 -43.196674 0.0849 BFGS: 61 16:12:39 -43.204287 0.0814 BFGS: 62 16:12:39 -43.211539 0.0780 BFGS: 63 16:12:39 -43.218440 0.0746 BFGS: 64 16:12:39 -43.225002 0.0714 BFGS: 65 16:12:39 -43.231232 0.0682 BFGS: 66 16:12:39 -43.237142 0.0652 BFGS: 67 16:12:39 -43.242740 0.0622 BFGS: 68 16:12:39 -43.248035 0.0592 BFGS: 69 16:12:39 -43.253035 0.0564 BFGS: 70 16:12:39 -43.257748 0.0536 BFGS: 71 16:12:39 -43.262182 0.0509 BFGS: 72 16:12:40 -43.266344 0.0483 BFGS: 73 16:12:40 -43.270241 0.0457 BFGS: 74 16:12:40 -43.273881 0.0433 BFGS: 75 16:12:40 -43.277270 0.0408 BFGS: 76 16:12:40 -43.280415 0.0385 BFGS: 77 16:12:40 -43.283321 0.0362 BFGS: 78 16:12:40 -43.285994 0.0340 BFGS: 79 16:12:40 -43.288441 0.0319 BFGS: 80 16:12:40 -43.290667 0.0298 BFGS: 81 16:12:40 -43.292677 0.0278 BFGS: 82 16:12:40 -43.294477 0.0258 BFGS: 83 16:12:40 -43.296071 0.0240 BFGS: 84 16:12:40 -43.297465 0.0221 BFGS: 85 16:12:40 -43.298665 0.0204 BFGS: 86 16:12:40 -43.299674 0.0187 BFGS: 87 16:12:40 -43.300498 0.0170 BFGS: 88 16:12:40 -43.301143 0.0156 BFGS: 89 16:12:40 -43.301615 0.0146 BFGS: 90 16:12:40 -43.301922 0.0147 BFGS: 91 16:12:40 -43.302077 0.0155 BFGS: 92 16:12:40 -43.302122 0.0161 BFGS: 93 16:12:40 -43.302194 0.0168 BFGS: 94 16:12:40 -43.302413 0.0186 BFGS: 95 16:12:41 -43.302826 0.0200 BFGS: 96 16:12:41 -43.303489 0.0191 BFGS: 97 16:12:41 -43.304481 0.0134 BFGS: 98 16:12:41 -43.305798 0.0227 BFGS: 99 16:12:41 -43.307396 0.0645 BFGS: 100 16:12:41 -43.308686 0.1723 BFGS: 101 16:12:41 -43.309983 0.0997 BFGS: 102 16:12:41 -43.310940 0.0636 BFGS: 103 16:12:41 -43.311711 0.0410 BFGS: 104 16:12:41 -43.312393 0.0318 BFGS: 105 16:12:41 -43.313072 0.0265 BFGS: 106 16:12:41 -43.313799 0.0146 BFGS: 107 16:12:41 -43.314600 0.0366 BFGS: 108 16:12:41 -43.314902 0.0777 BFGS: 109 16:12:41 -43.315166 0.0190 BFGS: 110 16:12:41 -43.315245 0.0111 BFGS: 111 16:12:41 -43.315267 0.0096 BFGS: 112 16:12:41 -43.315301 0.0108 BFGS: 113 16:12:41 -43.315331 0.0120 BFGS: 114 16:12:41 -43.315445 0.0168 BFGS: 115 16:12:41 -43.315610 0.0244 BFGS: 116 16:12:41 -43.315844 0.0344 BFGS: 117 16:12:41 -43.316043 0.0302 BFGS: 118 16:12:41 -43.316194 0.0318 BFGS: 119 16:12:41 -43.316349 0.0167 BFGS: 120 16:12:41 -43.316636 0.0203 BFGS: 121 16:12:41 -43.317372 0.0105 BFGS: 122 16:12:41 -43.318514 0.0212 BFGS: 123 16:12:41 -43.319506 0.0097 BFGS: 124 16:12:41 -43.320325 0.0223 BFGS: 125 16:12:41 -43.320964 0.0077 BFGS: 126 16:12:41 -43.321454 0.0130 BFGS: 127 16:12:41 -43.321824 0.0068 BFGS: 128 16:12:41 -43.322078 0.0086 BFGS: 129 16:12:41 -43.322231 0.0058 BFGS: 130 16:12:41 -43.322281 0.0084 BFGS: 131 16:12:41 -43.322285 0.0082 BFGS: 132 16:12:41 -43.322289 0.0052 BFGS: 133 16:12:41 -43.322298 0.0065 BFGS: 134 16:12:41 -43.322322 0.0136 BFGS: 135 16:12:42 -43.322381 0.0290 BFGS: 136 16:12:42 -43.322519 0.0519 BFGS: 137 16:12:42 -43.322778 0.0788 BFGS: 138 16:12:42 -43.323076 0.0881 BFGS: 139 16:12:42 -43.323365 0.0798 BFGS: 140 16:12:42 -43.323672 0.0586 BFGS: 141 16:12:42 -43.323918 0.0367 BFGS: 142 16:12:42 -43.324066 0.0194 BFGS: 143 16:12:42 -43.324133 0.0074 BFGS: 144 16:12:42 -43.324145 0.0026 BFGS: 145 16:12:42 -43.324149 0.0025 BFGS: 146 16:12:42 -43.324152 0.0051 BFGS: 147 16:12:42 -43.324157 0.0040 BFGS: 148 16:12:42 -43.324173 0.0060 BFGS: 149 16:12:42 -43.324176 0.0023 BFGS: 150 16:12:42 -43.324178 0.0024 BFGS: 151 16:12:42 -43.324179 0.0026 BFGS: 152 16:12:42 -43.324180 0.0032 BFGS: 153 16:12:42 -43.324182 0.0039 BFGS: 154 16:12:42 -43.324188 0.0055 BFGS: 155 16:12:42 -43.324202 0.0076 BFGS: 156 16:12:42 -43.324232 0.0110 BFGS: 157 16:12:42 -43.324285 0.0180 BFGS: 158 16:12:42 -43.324342 0.0128 BFGS: 159 16:12:42 -43.324398 0.0293 BFGS: 160 16:12:42 -43.324459 0.0211 BFGS: 161 16:12:42 -43.324542 0.0294 BFGS: 162 16:12:42 -43.324628 0.0371 BFGS: 163 16:12:42 -43.324710 0.0422 BFGS: 164 16:12:42 -43.324763 0.0193 BFGS: 165 16:12:42 -43.324815 0.0064 BFGS: 166 16:12:42 -43.324849 0.0182 BFGS: 167 16:12:42 -43.324871 0.0047 BFGS: 168 16:12:42 -43.324884 0.0062 BFGS: 169 16:12:42 -43.324900 0.0055 BFGS: 170 16:12:42 -43.324917 0.0111 BFGS: 171 16:12:42 -43.324956 0.0105 BFGS: 172 16:12:42 -43.325018 0.0086 BFGS: 173 16:12:42 -43.325097 0.0219 BFGS: 174 16:12:42 -43.325150 0.0127 BFGS: 175 16:12:42 -43.325216 0.0112 BFGS: 176 16:12:42 -43.325296 0.0141 BFGS: 177 16:12:43 -43.325380 0.0167 BFGS: 178 16:12:43 -43.325461 0.0175 BFGS: 179 16:12:43 -43.325550 0.0217 BFGS: 180 16:12:43 -43.325631 0.0214 BFGS: 181 16:12:43 -43.325722 0.0264 BFGS: 182 16:12:43 -43.325801 0.0250 BFGS: 183 16:12:43 -43.325892 0.0310 BFGS: 184 16:12:43 -43.325971 0.0298 BFGS: 185 16:12:43 -43.326058 0.0346 BFGS: 186 16:12:43 -43.326138 0.0349 BFGS: 187 16:12:43 -43.326223 0.0387 BFGS: 188 16:12:43 -43.326306 0.0404 BFGS: 189 16:12:43 -43.326388 0.0421 BFGS: 190 16:12:43 -43.326477 0.0475 BFGS: 191 16:12:43 -43.326559 0.0477 BFGS: 192 16:12:43 -43.326657 0.0522 BFGS: 193 16:12:43 -43.326764 0.0534 BFGS: 194 16:12:43 -43.326899 0.0572 BFGS: 195 16:12:43 -43.327065 0.0581 BFGS: 196 16:12:43 -43.327295 0.0578 BFGS: 197 16:12:43 -43.327620 0.0460 BFGS: 198 16:12:44 -43.327979 0.0422 BFGS: 199 16:12:44 -43.328087 0.0213 BFGS: 200 16:12:44 -43.328173 0.0239 BFGS: 201 16:12:44 -43.328242 0.0160 BFGS: 202 16:12:44 -43.328299 0.0207 BFGS: 203 16:12:44 -43.328351 0.0164 BFGS: 204 16:12:44 -43.328404 0.0142 BFGS: 205 16:12:44 -43.328495 0.0129 BFGS: 206 16:12:44 -43.328690 0.0313 BFGS: 207 16:12:44 -43.328958 0.0329 BFGS: 208 16:12:44 -43.329123 0.0239 BFGS: 209 16:12:44 -43.329273 0.0241 BFGS: 210 16:12:44 -43.329397 0.0185 BFGS: 211 16:12:44 -43.329507 0.0209 BFGS: 212 16:12:44 -43.329592 0.0152 BFGS: 213 16:12:44 -43.329661 0.0190 BFGS: 214 16:12:44 -43.329707 0.0121 BFGS: 215 16:12:44 -43.329739 0.0228 BFGS: 216 16:12:44 -43.329769 0.0090 BFGS: 217 16:12:44 -43.329864 0.0129 BFGS: 218 16:12:44 -43.330225 0.0150 BFGS: 219 16:12:45 -43.330947 0.0198 BFGS: 220 16:12:45 -43.332285 0.0314 BFGS: 221 16:12:45 -43.333322 0.0644 BFGS: 222 16:12:45 -43.333836 0.0636 BFGS: 223 16:12:45 -43.334213 0.0546 BFGS: 224 16:12:45 -43.334318 0.0478 BFGS: 225 16:12:45 -43.334393 0.0311 BFGS: 226 16:12:45 -43.334476 0.0348 BFGS: 227 16:12:45 -43.334804 0.0407 BFGS: 228 16:12:45 -43.335199 0.0275 BFGS: 229 16:12:45 -43.335469 0.0819 BFGS: 230 16:12:45 -43.335783 0.0281 BFGS: 231 16:12:45 -43.335896 0.0350 BFGS: 232 16:12:45 -43.335991 0.0301 BFGS: 233 16:12:45 -43.336042 0.0295 BFGS: 234 16:12:45 -43.336251 0.0272 BFGS: 235 16:12:45 -43.336601 0.0300 BFGS: 236 16:12:45 -43.336653 0.1314 BFGS: 237 16:12:45 -43.337180 0.0424 BFGS: 238 16:12:45 -43.337381 0.0431 BFGS: 239 16:12:45 -43.337624 0.0167 BFGS: 240 16:12:45 -43.337849 0.0191 BFGS: 241 16:12:45 -43.337965 0.0716 BFGS: 242 16:12:45 -43.338079 0.0197 BFGS: 243 16:12:45 -43.338172 0.0107 BFGS: 244 16:12:45 -43.338242 0.0353 BFGS: 245 16:12:45 -43.338265 0.0094 BFGS: 246 16:12:45 -43.338273 0.0067 BFGS: 247 16:12:45 -43.338277 0.0073 BFGS: 248 16:12:45 -43.338279 0.0066 BFGS: 249 16:12:45 -43.338286 0.0063 BFGS: 250 16:12:45 -43.338295 0.0076 BFGS: 251 16:12:45 -43.338318 0.0102 BFGS: 252 16:12:45 -43.338357 0.0144 BFGS: 253 16:12:45 -43.338404 0.0187 BFGS: 254 16:12:45 -43.338397 0.0256 BFGS: 255 16:12:45 -43.338450 0.0229 BFGS: 256 16:12:45 -43.338458 0.0255 BFGS: 257 16:12:46 -43.338479 0.0087 BFGS: 258 16:12:46 -43.338486 0.0078 BFGS: 259 16:12:46 -43.338500 0.0061 BFGS: 260 16:12:46 -43.338503 0.0079 BFGS: 261 16:12:46 -43.338505 0.0077 BFGS: 262 16:12:46 -43.338511 0.0065 BFGS: 263 16:12:46 -43.338517 0.0044 BFGS: 264 16:12:46 -43.338527 0.0049 BFGS: 265 16:12:46 -43.338553 0.0107 BFGS: 266 16:12:46 -43.338637 0.0253 BFGS: 267 16:12:46 -43.338833 0.0360 BFGS: 268 16:12:46 -43.339064 0.0417 BFGS: 269 16:12:46 -43.339309 0.0358 BFGS: 270 16:12:46 -43.339567 0.0408 BFGS: 271 16:12:46 -43.339837 0.0397 BFGS: 272 16:12:46 -43.340112 0.0373 BFGS: 273 16:12:46 -43.340374 0.0365 BFGS: 274 16:12:46 -43.340618 0.0325 BFGS: 275 16:12:46 -43.340847 0.0345 BFGS: 276 16:12:46 -43.341058 0.0289 BFGS: 277 16:12:46 -43.341255 0.0287 BFGS: 278 16:12:46 -43.341430 0.0294 BFGS: 279 16:12:46 -43.341597 0.0189 BFGS: 280 16:12:46 -43.341737 0.0280 BFGS: 281 16:12:46 -43.341865 0.0237 BFGS: 282 16:12:46 -43.341975 0.0252 BFGS: 283 16:12:46 -43.342068 0.0222 BFGS: 284 16:12:46 -43.342145 0.0241 BFGS: 285 16:12:46 -43.342205 0.0194 BFGS: 286 16:12:46 -43.342251 0.0227 BFGS: 287 16:12:46 -43.342285 0.0163 BFGS: 288 16:12:46 -43.342314 0.0188 BFGS: 289 16:12:46 -43.342357 0.0112 BFGS: 290 16:12:46 -43.342412 0.0291 BFGS: 291 16:12:46 -43.342467 0.0152 BFGS: 292 16:12:46 -43.342479 0.0015 BFGS: 293 16:12:46 -43.342484 0.0021 BFGS: 294 16:12:46 -43.342484 0.0015 BFGS: 295 16:12:46 -43.342484 0.0014 BFGS: 296 16:12:46 -43.342484 0.0010 BFGS: 297 16:12:46 -43.342485 0.0016 BFGS: 298 16:12:46 -43.342487 0.0024 BFGS: 299 16:12:46 -43.342488 0.0016 BFGS: 300 16:12:46 -43.342489 0.0004 BFGS: 301 16:12:46 -43.342489 0.0002 BFGS: 302 16:12:46 -43.342489 0.0000 BFGS: 303 16:12:46 -43.342489 0.0000 BFGS: 304 16:12:46 -43.342489 0.0000 BFGS: 305 16:12:46 -43.342489 0.0000 BFGS: 306 16:12:46 -43.342489 0.0000 BFGS: 307 16:12:46 -43.342489 0.0000 BFGS: 308 16:12:46 -43.342489 0.0000 BFGS: 309 16:12:46 -43.342489 0.0000 Minimization converged after 309 steps. Maximum force component: 5.396425537671103e-09 eV/Angstrom Maximum stress component: 7.961052763335268e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.24074084e-01 0.00000000e+00 6.03703667e-01] [2.75925916e-01 1.00000000e+00 3.96296333e-01] [2.24074084e-01 5.00000000e-01 6.03703667e-01] [7.75925916e-01 5.00000000e-01 3.96296333e-01] [7.75925916e-01 4.14887310e-18 3.96296334e-01] [2.24074084e-01 1.00000000e+00 6.03703666e-01] [2.75925916e-01 5.00000000e-01 3.96296334e-01] [7.24074084e-01 5.00000000e-01 6.03703666e-01] [9.74074084e-01 7.50000000e-01 1.03703666e-01] [2.59259164e-02 7.50000000e-01 8.96296334e-01] [4.74074084e-01 2.50000000e-01 1.03703666e-01] [5.25925916e-01 2.50000000e-01 8.96296334e-01] [2.59259164e-02 2.50000000e-01 8.96296334e-01] [9.74074084e-01 2.50000000e-01 1.03703666e-01] [5.25925916e-01 7.50000000e-01 8.96296334e-01] [4.74074084e-01 7.50000000e-01 1.03703666e-01]] cellpar = Cell([[11.489746239377743, -6.429730348133371e-16, 2.330156238605238], [1.324586965315255e-16, 7.316319599245174, 2.7887750201022135e-15], [-2.1432662444767407, 1.76838586521379e-15, 4.047869916251034]]) forces = [[ 5.23594082e-09 -2.09530043e-24 -3.83901252e-09] [-5.23594082e-09 2.09530043e-24 3.83901252e-09] [ 5.23594082e-09 -2.09530043e-24 -3.83901252e-09] [-5.23594082e-09 2.09530043e-24 3.83901252e-09] [-5.39642554e-09 2.02727515e-24 3.59706733e-09] [ 5.39642554e-09 -2.02727515e-24 -3.59706733e-09] [-5.39642554e-09 2.02727515e-24 3.59706733e-09] [ 5.39642554e-09 -2.02727515e-24 -3.59706733e-09] [ 1.47450002e-09 -2.41037185e-10 -1.16726545e-09] [-1.47450002e-09 -2.41037185e-10 1.16726545e-09] [ 1.47450002e-09 -2.41037185e-10 -1.16726545e-09] [-1.47450002e-09 -2.41037185e-10 1.16726545e-09] [-1.47450002e-09 2.41037185e-10 1.16726545e-09] [ 1.47450002e-09 2.41037185e-10 -1.16726545e-09] [-1.47450002e-09 2.41037185e-10 1.16726545e-09] [ 1.47450002e-09 2.41037185e-10 -1.16726545e-09]] stress = [ 7.96105276e-11 -1.60908344e-12 2.57108319e-11 -8.66447674e-27 -6.05909456e-11 2.26170036e-26] energy per atom = -2.601823966034516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.