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 16:21:43 -37.058738 3.438132 BFGS: 1 16:21:43 -37.731404 3.583547 BFGS: 2 16:21:43 -38.817441 1.535922 BFGS: 3 16:21:44 -39.797952 1.199538 BFGS: 4 16:21:44 -40.491001 1.331256 BFGS: 5 16:21:45 -41.052661 1.193421 BFGS: 6 16:21:45 -41.487312 0.929425 BFGS: 7 16:21:46 -41.793184 0.598519 BFGS: 8 16:21:46 -41.978904 0.460649 BFGS: 9 16:21:47 -42.055907 0.443176 BFGS: 10 16:21:47 -42.069843 0.437791 BFGS: 11 16:21:48 -42.083378 0.431779 BFGS: 12 16:21:48 -42.110943 0.419875 BFGS: 13 16:21:48 -42.143252 0.406793 BFGS: 14 16:21:48 -42.178619 0.393127 BFGS: 15 16:21:48 -42.215814 0.379215 BFGS: 16 16:21:49 -42.253992 0.365276 BFGS: 17 16:21:49 -42.292539 0.351457 BFGS: 18 16:21:49 -42.330999 0.337864 BFGS: 19 16:21:49 -42.369035 0.324569 BFGS: 20 16:21:49 -42.406408 0.311623 BFGS: 21 16:21:49 -42.442947 0.299058 BFGS: 22 16:21:50 -42.478541 0.286891 BFGS: 23 16:21:50 -42.513119 0.277313 BFGS: 24 16:21:50 -42.546639 0.270548 BFGS: 25 16:21:50 -42.579083 0.263844 BFGS: 26 16:21:51 -42.610448 0.257206 BFGS: 27 16:21:51 -42.640742 0.250642 BFGS: 28 16:21:51 -42.669979 0.244156 BFGS: 29 16:21:51 -42.698182 0.237752 BFGS: 30 16:21:51 -42.725373 0.231432 BFGS: 31 16:21:52 -42.751580 0.225200 BFGS: 32 16:21:52 -42.776829 0.219056 BFGS: 33 16:21:52 -42.801149 0.213003 BFGS: 34 16:21:53 -42.824569 0.207041 BFGS: 35 16:21:53 -42.847116 0.201172 BFGS: 36 16:21:53 -42.868818 0.195396 BFGS: 37 16:21:54 -42.889704 0.189715 BFGS: 38 16:21:54 -42.909799 0.184128 BFGS: 39 16:21:54 -42.929130 0.178636 BFGS: 40 16:21:54 -42.947721 0.173238 BFGS: 41 16:21:54 -42.965599 0.167936 BFGS: 42 16:21:55 -42.982785 0.162729 BFGS: 43 16:21:55 -42.999304 0.157617 BFGS: 44 16:21:55 -43.015178 0.152600 BFGS: 45 16:21:55 -43.030427 0.147677 BFGS: 46 16:21:55 -43.045073 0.142849 BFGS: 47 16:21:56 -43.059136 0.138114 BFGS: 48 16:21:56 -43.072634 0.133473 BFGS: 49 16:21:56 -43.085587 0.128925 BFGS: 50 16:21:57 -43.098011 0.124470 BFGS: 51 16:21:57 -43.109925 0.120106 BFGS: 52 16:21:57 -43.121344 0.115834 BFGS: 53 16:21:57 -43.132284 0.111652 BFGS: 54 16:21:58 -43.142761 0.107561 BFGS: 55 16:21:58 -43.152790 0.103558 BFGS: 56 16:21:58 -43.162383 0.099644 BFGS: 57 16:21:58 -43.171556 0.095817 BFGS: 58 16:21:59 -43.180320 0.092076 BFGS: 59 16:21:59 -43.188689 0.088422 BFGS: 60 16:21:59 -43.196674 0.084853 BFGS: 61 16:21:59 -43.204287 0.081367 BFGS: 62 16:22:00 -43.211539 0.077965 BFGS: 63 16:22:00 -43.218440 0.074645 BFGS: 64 16:22:00 -43.225002 0.071405 BFGS: 65 16:22:00 -43.231232 0.068246 BFGS: 66 16:22:01 -43.237142 0.065167 BFGS: 67 16:22:01 -43.242740 0.062165 BFGS: 68 16:22:01 -43.248035 0.059241 BFGS: 69 16:22:01 -43.253035 0.056393 BFGS: 70 16:22:01 -43.257748 0.053620 BFGS: 71 16:22:01 -43.262182 0.050921 BFGS: 72 16:22:01 -43.266344 0.048295 BFGS: 73 16:22:01 -43.270241 0.045741 BFGS: 74 16:22:02 -43.273881 0.043259 BFGS: 75 16:22:02 -43.277270 0.040847 BFGS: 76 16:22:02 -43.280415 0.038503 BFGS: 77 16:22:02 -43.283321 0.036228 BFGS: 78 16:22:02 -43.285994 0.034021 BFGS: 79 16:22:02 -43.288441 0.031879 BFGS: 80 16:22:02 -43.290667 0.029803 BFGS: 81 16:22:02 -43.292677 0.027792 BFGS: 82 16:22:03 -43.294477 0.025844 BFGS: 83 16:22:03 -43.296071 0.023959 BFGS: 84 16:22:03 -43.297465 0.022136 BFGS: 85 16:22:03 -43.298665 0.020374 BFGS: 86 16:22:04 -43.299674 0.018673 BFGS: 87 16:22:04 -43.300498 0.017031 BFGS: 88 16:22:04 -43.301143 0.015599 BFGS: 89 16:22:04 -43.301615 0.014602 BFGS: 90 16:22:05 -43.301922 0.014684 BFGS: 91 16:22:05 -43.302077 0.015469 BFGS: 92 16:22:05 -43.302122 0.016055 BFGS: 93 16:22:05 -43.302194 0.016842 BFGS: 94 16:22:06 -43.302413 0.018564 BFGS: 95 16:22:06 -43.302826 0.020010 BFGS: 96 16:22:06 -43.303489 0.019117 BFGS: 97 16:22:06 -43.304481 0.013407 BFGS: 98 16:22:07 -43.305798 0.022734 BFGS: 99 16:22:07 -43.307396 0.064546 BFGS: 100 16:22:07 -43.308686 0.172349 BFGS: 101 16:22:07 -43.309983 0.099730 BFGS: 102 16:22:08 -43.310940 0.063614 BFGS: 103 16:22:08 -43.311711 0.041020 BFGS: 104 16:22:08 -43.312393 0.031792 BFGS: 105 16:22:08 -43.313072 0.026545 BFGS: 106 16:22:08 -43.313799 0.014563 BFGS: 107 16:22:08 -43.314600 0.036588 BFGS: 108 16:22:08 -43.314902 0.077724 BFGS: 109 16:22:08 -43.315166 0.019042 BFGS: 110 16:22:08 -43.315245 0.011111 BFGS: 111 16:22:08 -43.315267 0.009572 BFGS: 112 16:22:09 -43.315301 0.010754 BFGS: 113 16:22:09 -43.315331 0.012015 BFGS: 114 16:22:09 -43.315445 0.016776 BFGS: 115 16:22:09 -43.315610 0.024367 BFGS: 116 16:22:09 -43.315844 0.034362 BFGS: 117 16:22:09 -43.316043 0.030213 BFGS: 118 16:22:09 -43.316194 0.031819 BFGS: 119 16:22:09 -43.316349 0.016742 BFGS: 120 16:22:09 -43.316636 0.020313 BFGS: 121 16:22:10 -43.317372 0.010526 BFGS: 122 16:22:10 -43.318514 0.021248 BFGS: 123 16:22:10 -43.319506 0.009721 BFGS: 124 16:22:10 -43.320325 0.022255 BFGS: 125 16:22:10 -43.320964 0.007741 BFGS: 126 16:22:10 -43.321454 0.012967 BFGS: 127 16:22:10 -43.321824 0.006831 BFGS: 128 16:22:10 -43.322078 0.008555 BFGS: 129 16:22:10 -43.322231 0.005822 BFGS: 130 16:22:10 -43.322281 0.008414 BFGS: 131 16:22:10 -43.322285 0.008207 BFGS: 132 16:22:10 -43.322289 0.005234 BFGS: 133 16:22:10 -43.322298 0.006547 BFGS: 134 16:22:10 -43.322322 0.013563 BFGS: 135 16:22:10 -43.322381 0.028994 BFGS: 136 16:22:10 -43.322519 0.051873 BFGS: 137 16:22:10 -43.322778 0.078779 BFGS: 138 16:22:10 -43.323076 0.088074 BFGS: 139 16:22:10 -43.323365 0.079775 BFGS: 140 16:22:10 -43.323672 0.058631 BFGS: 141 16:22:10 -43.323918 0.036705 BFGS: 142 16:22:10 -43.324066 0.019416 BFGS: 143 16:22:11 -43.324133 0.007433 BFGS: 144 16:22:11 -43.324145 0.002587 BFGS: 145 16:22:11 -43.324149 0.002486 BFGS: 146 16:22:11 -43.324152 0.005143 BFGS: 147 16:22:11 -43.324157 0.003991 BFGS: 148 16:22:11 -43.324173 0.006037 BFGS: 149 16:22:11 -43.324176 0.002294 BFGS: 150 16:22:11 -43.324178 0.002359 BFGS: 151 16:22:11 -43.324179 0.002616 BFGS: 152 16:22:11 -43.324180 0.003189 BFGS: 153 16:22:11 -43.324182 0.003927 BFGS: 154 16:22:11 -43.324188 0.005451 BFGS: 155 16:22:11 -43.324202 0.007624 BFGS: 156 16:22:11 -43.324232 0.010990 BFGS: 157 16:22:11 -43.324285 0.017977 BFGS: 158 16:22:11 -43.324342 0.012820 BFGS: 159 16:22:11 -43.324398 0.029345 BFGS: 160 16:22:11 -43.324459 0.021109 BFGS: 161 16:22:11 -43.324542 0.029413 BFGS: 162 16:22:11 -43.324628 0.037056 BFGS: 163 16:22:11 -43.324710 0.042209 BFGS: 164 16:22:12 -43.324763 0.019308 BFGS: 165 16:22:12 -43.324815 0.006423 BFGS: 166 16:22:12 -43.324849 0.018244 BFGS: 167 16:22:12 -43.324871 0.004702 BFGS: 168 16:22:12 -43.324884 0.006180 BFGS: 169 16:22:12 -43.324900 0.005528 BFGS: 170 16:22:12 -43.324917 0.011134 BFGS: 171 16:22:12 -43.324956 0.010486 BFGS: 172 16:22:12 -43.325019 0.008920 BFGS: 173 16:22:12 -43.325098 0.022952 BFGS: 174 16:22:12 -43.325150 0.013141 BFGS: 175 16:22:12 -43.325214 0.010835 BFGS: 176 16:22:12 -43.325294 0.013308 BFGS: 177 16:22:12 -43.325378 0.015981 BFGS: 178 16:22:12 -43.325461 0.017417 BFGS: 179 16:22:12 -43.325550 0.021073 BFGS: 180 16:22:12 -43.325633 0.021440 BFGS: 181 16:22:12 -43.325724 0.025992 BFGS: 182 16:22:12 -43.325804 0.024921 BFGS: 183 16:22:12 -43.325897 0.031444 BFGS: 184 16:22:12 -43.325975 0.029642 BFGS: 185 16:22:12 -43.326063 0.034826 BFGS: 186 16:22:12 -43.326143 0.035007 BFGS: 187 16:22:12 -43.326228 0.038871 BFGS: 188 16:22:13 -43.326311 0.040089 BFGS: 189 16:22:13 -43.326398 0.043694 BFGS: 190 16:22:13 -43.326485 0.045264 BFGS: 191 16:22:13 -43.326581 0.049383 BFGS: 192 16:22:13 -43.326674 0.050197 BFGS: 193 16:22:13 -43.326781 0.054009 BFGS: 194 16:22:13 -43.326900 0.057082 BFGS: 195 16:22:13 -43.327052 0.058898 BFGS: 196 16:22:13 -43.327262 0.059574 BFGS: 197 16:22:13 -43.327567 0.050672 BFGS: 198 16:22:13 -43.327965 0.022144 BFGS: 199 16:22:13 -43.328062 0.049047 BFGS: 200 16:22:13 -43.328160 0.025685 BFGS: 201 16:22:13 -43.328226 0.020234 BFGS: 202 16:22:13 -43.328288 0.017547 BFGS: 203 16:22:13 -43.328344 0.018296 BFGS: 204 16:22:13 -43.328412 0.014175 BFGS: 205 16:22:13 -43.328520 0.008249 BFGS: 206 16:22:13 -43.328703 0.026023 BFGS: 207 16:22:13 -43.328970 0.049026 BFGS: 208 16:22:13 -43.329148 0.041302 BFGS: 209 16:22:13 -43.329283 0.031878 BFGS: 210 16:22:13 -43.329419 0.028009 BFGS: 211 16:22:13 -43.329524 0.023068 BFGS: 212 16:22:13 -43.329611 0.019212 BFGS: 213 16:22:13 -43.329677 0.015333 BFGS: 214 16:22:14 -43.329723 0.012817 BFGS: 215 16:22:14 -43.329755 0.009112 BFGS: 216 16:22:14 -43.329793 0.013673 BFGS: 217 16:22:14 -43.329886 0.009316 BFGS: 218 16:22:14 -43.330067 0.011834 BFGS: 219 16:22:14 -43.330384 0.012346 BFGS: 220 16:22:14 -43.330929 0.012808 BFGS: 221 16:22:14 -43.331756 0.011410 BFGS: 222 16:22:14 -43.332835 0.009498 BFGS: 223 16:22:14 -43.334022 0.010296 BFGS: 224 16:22:15 -43.335029 0.007925 BFGS: 225 16:22:15 -43.335644 0.051899 BFGS: 226 16:22:15 -43.335989 0.021365 BFGS: 227 16:22:16 -43.336117 0.030339 BFGS: 228 16:22:16 -43.336158 0.026640 BFGS: 229 16:22:16 -43.336199 0.036298 BFGS: 230 16:22:17 -43.336274 0.020351 BFGS: 231 16:22:17 -43.336418 0.010830 BFGS: 232 16:22:17 -43.336163 0.167080 BFGS: 233 16:22:18 -43.336933 0.035447 BFGS: 234 16:22:18 -43.337134 0.027408 BFGS: 235 16:22:18 -43.337355 0.027348 BFGS: 236 16:22:18 -43.337568 0.040520 BFGS: 237 16:22:18 -43.337733 0.050080 BFGS: 238 16:22:18 -43.337873 0.029787 BFGS: 239 16:22:18 -43.337977 0.042437 BFGS: 240 16:22:18 -43.338086 0.027769 BFGS: 241 16:22:18 -43.338124 0.044272 BFGS: 242 16:22:18 -43.338171 0.012563 BFGS: 243 16:22:19 -43.338203 0.009451 BFGS: 244 16:22:19 -43.338245 0.013061 BFGS: 245 16:22:19 -43.338256 0.005155 BFGS: 246 16:22:19 -43.338263 0.006103 BFGS: 247 16:22:19 -43.338268 0.005830 BFGS: 248 16:22:19 -43.338271 0.005125 BFGS: 249 16:22:19 -43.338279 0.006495 BFGS: 250 16:22:19 -43.338288 0.005048 BFGS: 251 16:22:19 -43.338297 0.010211 BFGS: 252 16:22:20 -43.338303 0.004192 BFGS: 253 16:22:20 -43.338306 0.007027 BFGS: 254 16:22:20 -43.338309 0.004462 BFGS: 255 16:22:20 -43.338312 0.005275 BFGS: 256 16:22:20 -43.338316 0.005714 BFGS: 257 16:22:20 -43.338332 0.011796 BFGS: 258 16:22:20 -43.338373 0.023960 BFGS: 259 16:22:20 -43.338509 0.043375 BFGS: 260 16:22:20 -43.338751 0.057192 BFGS: 261 16:22:20 -43.338940 0.067985 BFGS: 262 16:22:20 -43.339182 0.073244 BFGS: 263 16:22:21 -43.339447 0.073412 BFGS: 264 16:22:21 -43.339702 0.073071 BFGS: 265 16:22:21 -43.339967 0.069896 BFGS: 266 16:22:21 -43.340209 0.067334 BFGS: 267 16:22:21 -43.340460 0.064839 BFGS: 268 16:22:21 -43.340681 0.058221 BFGS: 269 16:22:21 -43.340900 0.060845 BFGS: 270 16:22:21 -43.341096 0.048671 BFGS: 271 16:22:21 -43.341274 0.052196 BFGS: 272 16:22:21 -43.341441 0.045516 BFGS: 273 16:22:22 -43.341583 0.045017 BFGS: 274 16:22:22 -43.341716 0.041554 BFGS: 275 16:22:22 -43.341828 0.039161 BFGS: 276 16:22:22 -43.341933 0.037762 BFGS: 277 16:22:23 -43.342022 0.030661 BFGS: 278 16:22:23 -43.342105 0.041449 BFGS: 279 16:22:23 -43.342184 0.021564 BFGS: 280 16:22:23 -43.342266 0.040086 BFGS: 281 16:22:23 -43.342379 0.017812 BFGS: 282 16:22:24 -43.342475 0.005042 BFGS: 283 16:22:24 -43.342485 0.001735 BFGS: 284 16:22:24 -43.342486 0.001242 BFGS: 285 16:22:24 -43.342486 0.001109 BFGS: 286 16:22:24 -43.342486 0.001087 BFGS: 287 16:22:25 -43.342486 0.000971 BFGS: 288 16:22:25 -43.342487 0.001502 BFGS: 289 16:22:25 -43.342488 0.001336 BFGS: 290 16:22:25 -43.342489 0.001025 BFGS: 291 16:22:25 -43.342489 0.000218 BFGS: 292 16:22:26 -43.342489 0.000196 BFGS: 293 16:22:26 -43.342489 0.000021 BFGS: 294 16:22:26 -43.342489 0.000020 BFGS: 295 16:22:27 -43.342489 0.000007 BFGS: 296 16:22:27 -43.342489 0.000001 BFGS: 297 16:22:27 -43.342489 0.000000 BFGS: 298 16:22:27 -43.342489 0.000000 Minimization converged after 298 steps. Maximum force component: 7.4287440203796294e-09 eV/Angstrom Maximum stress component: 1.8872421884775793e-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 = [[7.24074083e-01 0.00000000e+00 6.03703660e-01] [2.75925917e-01 1.00000000e+00 3.96296340e-01] [2.24074083e-01 5.00000000e-01 6.03703660e-01] [7.75925917e-01 5.00000000e-01 3.96296340e-01] [7.75925917e-01 4.14887310e-18 3.96296330e-01] [2.24074083e-01 1.00000000e+00 6.03703670e-01] [2.75925917e-01 5.00000000e-01 3.96296330e-01] [7.24074083e-01 5.00000000e-01 6.03703670e-01] [9.74074083e-01 7.50000000e-01 1.03703666e-01] [2.59259167e-02 7.50000000e-01 8.96296334e-01] [4.74074083e-01 2.50000000e-01 1.03703666e-01] [5.25925917e-01 2.50000000e-01 8.96296334e-01] [2.59259167e-02 2.50000000e-01 8.96296334e-01] [9.74074083e-01 2.50000000e-01 1.03703666e-01] [5.25925917e-01 7.50000000e-01 8.96296334e-01] [4.74074083e-01 7.50000000e-01 1.03703666e-01]] cellpar = Cell([[11.489872215442768, -6.486107088934634e-16, 2.3295349798990004], [1.366714654528391e-16, 7.316319603781946, 2.7664653500819128e-15], [-2.1430473476706453, 1.7567035626229267e-15, 4.0479857977970015]]) forces = [[-5.42287098e-09 2.67172842e-24 5.38313714e-09] [ 5.42287098e-09 -2.67172842e-24 -5.38313714e-09] [-5.42287098e-09 2.67172842e-24 5.38313714e-09] [ 5.42287098e-09 -2.67172842e-24 -5.38313714e-09] [ 5.60165917e-09 -1.99114466e-24 -3.45418601e-09] [-5.60165917e-09 1.99114466e-24 3.45418601e-09] [ 5.60165917e-09 -1.99114466e-24 -3.45418601e-09] [-5.60165917e-09 1.99114466e-24 3.45418601e-09] [ 7.42874402e-09 4.73483616e-10 -5.34041089e-09] [-7.42874402e-09 4.73483616e-10 5.34041089e-09] [ 7.42874402e-09 4.73483616e-10 -5.34041089e-09] [-7.42874402e-09 4.73483616e-10 5.34041089e-09] [-7.42874402e-09 -4.73483616e-10 5.34041089e-09] [ 7.42874402e-09 -4.73483616e-10 -5.34041089e-09] [-7.42874402e-09 -4.73483616e-10 5.34041089e-09] [ 7.42874402e-09 -4.73483616e-10 -5.34041089e-09]] stress = [-7.45350294e-12 7.74398176e-12 9.85927429e-12 -5.11170555e-27 1.88724219e-11 -6.75279998e-27] energy per atom = -2.601823966034493 =============================================== 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.