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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 15:20:41 -37.058738 3.438132 BFGS: 1 15:20:41 -37.731404 3.583547 BFGS: 2 15:20:41 -38.817441 1.535922 BFGS: 3 15:20:41 -39.797952 1.199538 BFGS: 4 15:20:41 -40.491001 1.331256 BFGS: 5 15:20:41 -41.052661 1.193421 BFGS: 6 15:20:41 -41.487312 0.929425 BFGS: 7 15:20:41 -41.793184 0.598519 BFGS: 8 15:20:41 -41.978904 0.460649 BFGS: 9 15:20:41 -42.055907 0.443176 BFGS: 10 15:20:41 -42.069843 0.437791 BFGS: 11 15:20:41 -42.083378 0.431779 BFGS: 12 15:20:41 -42.110943 0.419875 BFGS: 13 15:20:42 -42.143252 0.406793 BFGS: 14 15:20:42 -42.178619 0.393127 BFGS: 15 15:20:42 -42.215814 0.379215 BFGS: 16 15:20:42 -42.253992 0.365276 BFGS: 17 15:20:42 -42.292539 0.351457 BFGS: 18 15:20:42 -42.330999 0.337864 BFGS: 19 15:20:42 -42.369035 0.324569 BFGS: 20 15:20:42 -42.406408 0.311623 BFGS: 21 15:20:42 -42.442947 0.299058 BFGS: 22 15:20:42 -42.478541 0.286891 BFGS: 23 15:20:42 -42.513119 0.277313 BFGS: 24 15:20:42 -42.546639 0.270548 BFGS: 25 15:20:42 -42.579083 0.263844 BFGS: 26 15:20:42 -42.610448 0.257206 BFGS: 27 15:20:42 -42.640742 0.250642 BFGS: 28 15:20:42 -42.669979 0.244156 BFGS: 29 15:20:42 -42.698182 0.237752 BFGS: 30 15:20:42 -42.725373 0.231432 BFGS: 31 15:20:42 -42.751580 0.225200 BFGS: 32 15:20:42 -42.776829 0.219056 BFGS: 33 15:20:42 -42.801149 0.213003 BFGS: 34 15:20:42 -42.824569 0.207041 BFGS: 35 15:20:42 -42.847116 0.201172 BFGS: 36 15:20:42 -42.868818 0.195396 BFGS: 37 15:20:42 -42.889704 0.189715 BFGS: 38 15:20:42 -42.909799 0.184128 BFGS: 39 15:20:42 -42.929130 0.178636 BFGS: 40 15:20:42 -42.947721 0.173238 BFGS: 41 15:20:42 -42.965599 0.167936 BFGS: 42 15:20:42 -42.982785 0.162729 BFGS: 43 15:20:42 -42.999304 0.157617 BFGS: 44 15:20:42 -43.015178 0.152600 BFGS: 45 15:20:42 -43.030427 0.147677 BFGS: 46 15:20:42 -43.045073 0.142849 BFGS: 47 15:20:42 -43.059136 0.138114 BFGS: 48 15:20:42 -43.072634 0.133473 BFGS: 49 15:20:42 -43.085587 0.128925 BFGS: 50 15:20:42 -43.098011 0.124470 BFGS: 51 15:20:42 -43.109925 0.120106 BFGS: 52 15:20:42 -43.121344 0.115834 BFGS: 53 15:20:42 -43.132284 0.111652 BFGS: 54 15:20:42 -43.142761 0.107561 BFGS: 55 15:20:42 -43.152790 0.103558 BFGS: 56 15:20:42 -43.162383 0.099644 BFGS: 57 15:20:42 -43.171556 0.095817 BFGS: 58 15:20:43 -43.180320 0.092076 BFGS: 59 15:20:43 -43.188689 0.088422 BFGS: 60 15:20:43 -43.196674 0.084853 BFGS: 61 15:20:43 -43.204287 0.081367 BFGS: 62 15:20:43 -43.211539 0.077965 BFGS: 63 15:20:43 -43.218440 0.074645 BFGS: 64 15:20:43 -43.225002 0.071405 BFGS: 65 15:20:43 -43.231232 0.068246 BFGS: 66 15:20:43 -43.237142 0.065167 BFGS: 67 15:20:43 -43.242740 0.062165 BFGS: 68 15:20:43 -43.248035 0.059241 BFGS: 69 15:20:43 -43.253035 0.056393 BFGS: 70 15:20:43 -43.257748 0.053620 BFGS: 71 15:20:43 -43.262182 0.050921 BFGS: 72 15:20:43 -43.266344 0.048295 BFGS: 73 15:20:43 -43.270241 0.045741 BFGS: 74 15:20:43 -43.273881 0.043259 BFGS: 75 15:20:43 -43.277270 0.040847 BFGS: 76 15:20:43 -43.280415 0.038503 BFGS: 77 15:20:43 -43.283321 0.036228 BFGS: 78 15:20:43 -43.285994 0.034021 BFGS: 79 15:20:43 -43.288441 0.031879 BFGS: 80 15:20:43 -43.290667 0.029803 BFGS: 81 15:20:43 -43.292677 0.027792 BFGS: 82 15:20:43 -43.294477 0.025844 BFGS: 83 15:20:43 -43.296071 0.023959 BFGS: 84 15:20:43 -43.297465 0.022136 BFGS: 85 15:20:43 -43.298665 0.020374 BFGS: 86 15:20:43 -43.299674 0.018673 BFGS: 87 15:20:43 -43.300498 0.017031 BFGS: 88 15:20:43 -43.301143 0.015599 BFGS: 89 15:20:43 -43.301615 0.014602 BFGS: 90 15:20:43 -43.301922 0.014684 BFGS: 91 15:20:43 -43.302077 0.015469 BFGS: 92 15:20:43 -43.302122 0.016055 BFGS: 93 15:20:43 -43.302194 0.016842 BFGS: 94 15:20:43 -43.302413 0.018564 BFGS: 95 15:20:43 -43.302826 0.020010 BFGS: 96 15:20:43 -43.303489 0.019117 BFGS: 97 15:20:43 -43.304481 0.013407 BFGS: 98 15:20:43 -43.305798 0.022734 BFGS: 99 15:20:43 -43.307396 0.064546 BFGS: 100 15:20:43 -43.308686 0.172349 BFGS: 101 15:20:43 -43.309983 0.099730 BFGS: 102 15:20:43 -43.310940 0.063614 BFGS: 103 15:20:44 -43.311711 0.041020 BFGS: 104 15:20:44 -43.312393 0.031792 BFGS: 105 15:20:44 -43.313072 0.026545 BFGS: 106 15:20:44 -43.313799 0.014563 BFGS: 107 15:20:44 -43.314600 0.036588 BFGS: 108 15:20:44 -43.314902 0.077724 BFGS: 109 15:20:44 -43.315166 0.019042 BFGS: 110 15:20:44 -43.315245 0.011111 BFGS: 111 15:20:44 -43.315267 0.009572 BFGS: 112 15:20:44 -43.315301 0.010754 BFGS: 113 15:20:44 -43.315331 0.012015 BFGS: 114 15:20:44 -43.315445 0.016776 BFGS: 115 15:20:44 -43.315610 0.024367 BFGS: 116 15:20:44 -43.315844 0.034362 BFGS: 117 15:20:44 -43.316043 0.030213 BFGS: 118 15:20:44 -43.316194 0.031819 BFGS: 119 15:20:44 -43.316349 0.016742 BFGS: 120 15:20:44 -43.316636 0.020313 BFGS: 121 15:20:44 -43.317372 0.010526 BFGS: 122 15:20:44 -43.318514 0.021248 BFGS: 123 15:20:44 -43.319506 0.009721 BFGS: 124 15:20:44 -43.320325 0.022255 BFGS: 125 15:20:44 -43.320964 0.007741 BFGS: 126 15:20:44 -43.321454 0.012967 BFGS: 127 15:20:44 -43.321824 0.006831 BFGS: 128 15:20:44 -43.322078 0.008555 BFGS: 129 15:20:44 -43.322231 0.005822 BFGS: 130 15:20:44 -43.322281 0.008414 BFGS: 131 15:20:45 -43.322285 0.008207 BFGS: 132 15:20:45 -43.322289 0.005234 BFGS: 133 15:20:45 -43.322298 0.006547 BFGS: 134 15:20:45 -43.322322 0.013563 BFGS: 135 15:20:45 -43.322381 0.028994 BFGS: 136 15:20:45 -43.322519 0.051873 BFGS: 137 15:20:45 -43.322778 0.078779 BFGS: 138 15:20:45 -43.323076 0.088074 BFGS: 139 15:20:45 -43.323365 0.079775 BFGS: 140 15:20:45 -43.323672 0.058631 BFGS: 141 15:20:45 -43.323918 0.036705 BFGS: 142 15:20:45 -43.324066 0.019416 BFGS: 143 15:20:45 -43.324133 0.007433 BFGS: 144 15:20:45 -43.324145 0.002587 BFGS: 145 15:20:45 -43.324149 0.002486 BFGS: 146 15:20:45 -43.324152 0.005143 BFGS: 147 15:20:45 -43.324157 0.003991 BFGS: 148 15:20:45 -43.324173 0.006037 BFGS: 149 15:20:45 -43.324176 0.002294 BFGS: 150 15:20:45 -43.324178 0.002359 BFGS: 151 15:20:45 -43.324179 0.002616 BFGS: 152 15:20:45 -43.324180 0.003189 BFGS: 153 15:20:45 -43.324182 0.003927 BFGS: 154 15:20:45 -43.324188 0.005451 BFGS: 155 15:20:45 -43.324202 0.007624 BFGS: 156 15:20:45 -43.324232 0.010989 BFGS: 157 15:20:45 -43.324285 0.017977 BFGS: 158 15:20:45 -43.324342 0.012821 BFGS: 159 15:20:45 -43.324398 0.029349 BFGS: 160 15:20:45 -43.324459 0.021108 BFGS: 161 15:20:45 -43.324542 0.029410 BFGS: 162 15:20:45 -43.324628 0.037060 BFGS: 163 15:20:45 -43.324710 0.042208 BFGS: 164 15:20:45 -43.324763 0.019308 BFGS: 165 15:20:45 -43.324815 0.006428 BFGS: 166 15:20:45 -43.324849 0.018243 BFGS: 167 15:20:45 -43.324871 0.004703 BFGS: 168 15:20:45 -43.324884 0.006183 BFGS: 169 15:20:45 -43.324900 0.005534 BFGS: 170 15:20:45 -43.324917 0.011139 BFGS: 171 15:20:45 -43.324956 0.010464 BFGS: 172 15:20:45 -43.325018 0.008637 BFGS: 173 15:20:45 -43.325097 0.022032 BFGS: 174 15:20:45 -43.325150 0.012726 BFGS: 175 15:20:46 -43.325216 0.011164 BFGS: 176 15:20:46 -43.325296 0.014005 BFGS: 177 15:20:46 -43.325380 0.016643 BFGS: 178 15:20:46 -43.325461 0.017503 BFGS: 179 15:20:46 -43.325550 0.021604 BFGS: 180 15:20:46 -43.325631 0.021410 BFGS: 181 15:20:46 -43.325722 0.026356 BFGS: 182 15:20:46 -43.325801 0.024987 BFGS: 183 15:20:46 -43.325892 0.031042 BFGS: 184 15:20:46 -43.325971 0.029773 BFGS: 185 15:20:46 -43.326058 0.034635 BFGS: 186 15:20:46 -43.326139 0.034947 BFGS: 187 15:20:46 -43.326224 0.038715 BFGS: 188 15:20:46 -43.326307 0.040401 BFGS: 189 15:20:46 -43.326389 0.042278 BFGS: 190 15:20:46 -43.326478 0.047584 BFGS: 191 15:20:46 -43.326560 0.047721 BFGS: 192 15:20:46 -43.326657 0.052166 BFGS: 193 15:20:46 -43.326764 0.053439 BFGS: 194 15:20:46 -43.326898 0.057203 BFGS: 195 15:20:46 -43.327064 0.058162 BFGS: 196 15:20:46 -43.327293 0.057861 BFGS: 197 15:20:46 -43.327618 0.046201 BFGS: 198 15:20:46 -43.327979 0.041636 BFGS: 199 15:20:46 -43.328087 0.021806 BFGS: 200 15:20:46 -43.328174 0.023792 BFGS: 201 15:20:46 -43.328242 0.016270 BFGS: 202 15:20:46 -43.328299 0.020182 BFGS: 203 15:20:46 -43.328354 0.016644 BFGS: 204 15:20:46 -43.328422 0.016087 BFGS: 205 15:20:46 -43.328505 0.027735 BFGS: 206 15:20:46 -43.328647 0.023209 BFGS: 207 15:20:46 -43.328948 0.031048 BFGS: 208 15:20:46 -43.329123 0.024535 BFGS: 209 15:20:46 -43.329282 0.026047 BFGS: 210 15:20:46 -43.329398 0.015873 BFGS: 211 15:20:46 -43.329511 0.019674 BFGS: 212 15:20:46 -43.329595 0.015113 BFGS: 213 15:20:46 -43.329662 0.016362 BFGS: 214 15:20:46 -43.329708 0.010658 BFGS: 215 15:20:46 -43.329739 0.018803 BFGS: 216 15:20:46 -43.329770 0.009073 BFGS: 217 15:20:46 -43.329864 0.009288 BFGS: 218 15:20:46 -43.330150 0.010437 BFGS: 219 15:20:46 -43.330618 0.010312 BFGS: 220 15:20:46 -43.331335 0.012213 BFGS: 221 15:20:46 -43.332350 0.013040 BFGS: 222 15:20:46 -43.333474 0.021595 BFGS: 223 15:20:46 -43.334529 0.015600 BFGS: 224 15:20:46 -43.335114 0.083957 BFGS: 225 15:20:46 -43.335403 0.034493 BFGS: 226 15:20:46 -43.335599 0.050540 BFGS: 227 15:20:46 -43.335680 0.051657 BFGS: 228 15:20:46 -43.335792 0.037387 BFGS: 229 15:20:46 -43.335959 0.026583 BFGS: 230 15:20:46 -43.336178 0.016899 BFGS: 231 15:20:46 -43.336436 0.035371 BFGS: 232 15:20:46 -43.336655 0.029638 BFGS: 233 15:20:46 -43.336832 0.028592 BFGS: 234 15:20:46 -43.336971 0.030710 BFGS: 235 15:20:47 -43.337036 0.049153 BFGS: 236 15:20:47 -43.337184 0.031724 BFGS: 237 15:20:47 -43.337372 0.025112 BFGS: 238 15:20:47 -43.336810 0.177266 BFGS: 239 15:20:47 -43.337780 0.021816 BFGS: 240 15:20:47 -43.337872 0.040352 BFGS: 241 15:20:47 -43.337990 0.045605 BFGS: 242 15:20:47 -43.338123 0.034878 BFGS: 243 15:20:47 -43.338184 0.008585 BFGS: 244 15:20:47 -43.338191 0.037885 BFGS: 245 15:20:47 -43.338224 0.006555 BFGS: 246 15:20:47 -43.338230 0.006953 BFGS: 247 15:20:47 -43.338235 0.007434 BFGS: 248 15:20:47 -43.338238 0.007918 BFGS: 249 15:20:47 -43.338256 0.010010 BFGS: 250 15:20:47 -43.338279 0.012351 BFGS: 251 15:20:47 -43.338305 0.011585 BFGS: 252 15:20:47 -43.338325 0.008849 BFGS: 253 15:20:47 -43.338333 0.026800 BFGS: 254 15:20:47 -43.338348 0.010396 BFGS: 255 15:20:47 -43.338351 0.008214 BFGS: 256 15:20:47 -43.338356 0.006121 BFGS: 257 15:20:47 -43.338361 0.004256 BFGS: 258 15:20:47 -43.338362 0.004081 BFGS: 259 15:20:47 -43.338369 0.004207 BFGS: 260 15:20:47 -43.338378 0.005535 BFGS: 261 15:20:47 -43.338403 0.008284 BFGS: 262 15:20:47 -43.338466 0.010184 BFGS: 263 15:20:47 -43.338620 0.022649 BFGS: 264 15:20:47 -43.338580 0.057264 BFGS: 265 15:20:47 -43.338992 0.011824 BFGS: 266 15:20:47 -43.339214 0.019884 BFGS: 267 15:20:47 -43.339415 0.008671 BFGS: 268 15:20:47 -43.339632 0.015663 BFGS: 269 15:20:47 -43.339858 0.011045 BFGS: 270 15:20:47 -43.340070 0.015928 BFGS: 271 15:20:47 -43.340281 0.013202 BFGS: 272 15:20:47 -43.340473 0.016500 BFGS: 273 15:20:47 -43.340669 0.015104 BFGS: 274 15:20:47 -43.340832 0.014795 BFGS: 275 15:20:47 -43.341002 0.018735 BFGS: 276 15:20:47 -43.341148 0.011985 BFGS: 277 15:20:47 -43.341285 0.020323 BFGS: 278 15:20:47 -43.341409 0.014377 BFGS: 279 15:20:47 -43.341514 0.018618 BFGS: 280 15:20:47 -43.341610 0.016747 BFGS: 281 15:20:47 -43.341685 0.017809 BFGS: 282 15:20:47 -43.341751 0.020954 BFGS: 283 15:20:47 -43.341800 0.017096 BFGS: 284 15:20:47 -43.341842 0.025134 BFGS: 285 15:20:47 -43.341878 0.020729 BFGS: 286 15:20:47 -43.341927 0.027641 BFGS: 287 15:20:47 -43.342024 0.030926 BFGS: 288 15:20:47 -43.342145 0.036834 BFGS: 289 15:20:47 -43.342268 0.009027 BFGS: 290 15:20:47 -43.342318 0.005001 BFGS: 291 15:20:47 -43.342335 0.011475 BFGS: 292 15:20:47 -43.342339 0.008090 BFGS: 293 15:20:47 -43.342341 0.007340 BFGS: 294 15:20:47 -43.342345 0.008052 BFGS: 295 15:20:47 -43.342353 0.009004 BFGS: 296 15:20:47 -43.342369 0.014695 BFGS: 297 15:20:47 -43.342395 0.025008 BFGS: 298 15:20:47 -43.342439 0.025891 BFGS: 299 15:20:47 -43.342469 0.008286 BFGS: 300 15:20:47 -43.342472 0.016876 BFGS: 301 15:20:47 -43.342483 0.006389 BFGS: 302 15:20:47 -43.342486 0.002332 BFGS: 303 15:20:48 -43.342488 0.002516 BFGS: 304 15:20:48 -43.342488 0.001973 BFGS: 305 15:20:48 -43.342488 0.001209 BFGS: 306 15:20:48 -43.342489 0.000441 BFGS: 307 15:20:48 -43.342489 0.000191 BFGS: 308 15:20:48 -43.342489 0.000038 BFGS: 309 15:20:48 -43.342489 0.000007 BFGS: 310 15:20:48 -43.342489 0.000004 BFGS: 311 15:20:48 -43.342489 0.000001 BFGS: 312 15:20:48 -43.342489 0.000000 BFGS: 313 15:20:48 -43.342489 0.000000 BFGS: 314 15:20:48 -43.342489 0.000000 BFGS: 315 15:20:48 -43.342489 0.000000 Minimization converged after 315 steps. Maximum force component: 2.839556688874144e-09 eV/Angstrom Maximum stress component: 2.7918931889601877e-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] [2.59259165e-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] [2.59259165e-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([[11.489745107694272, -6.373837994572584e-16, 2.3301617544738904], [1.3767488130699225e-16, 7.316319603086668, 2.801234929942405e-15], [-2.1432681828646873, 1.7723101258092734e-15, 4.047868890212401]]) forces = [[-2.81248021e-09 1.01829268e-24 1.76730580e-09] [ 2.81248021e-09 -1.01829268e-24 -1.76730580e-09] [-2.81248021e-09 1.01829268e-24 1.76730580e-09] [ 2.81248021e-09 -1.01829268e-24 -1.76730580e-09] [ 2.83955669e-09 -1.05384269e-24 -1.85412121e-09] [-2.83955669e-09 1.05384269e-24 1.85412121e-09] [ 2.83955669e-09 -1.05384269e-24 -1.85412121e-09] [-2.83955669e-09 1.05384269e-24 1.85412121e-09] [ 9.03127281e-10 -7.29875936e-11 -6.02282928e-10] [-9.03127281e-10 -7.29875936e-11 6.02282928e-10] [ 9.03127281e-10 -7.29875936e-11 -6.02282928e-10] [-9.03127281e-10 -7.29875936e-11 6.02282928e-10] [-9.03127281e-10 7.29875936e-11 6.02282928e-10] [ 9.03127281e-10 7.29875936e-11 -6.02282928e-10] [-9.03127281e-10 7.29875936e-11 6.02282928e-10] [ 9.03127281e-10 7.29875936e-11 -6.02282928e-10]] stress = [-2.79189319e-11 4.03994851e-12 -1.65533928e-11 6.78628752e-27 1.42792074e-11 -5.64523609e-27] energy per atom = -2.601823966034475 =============================================== 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.