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 10:37:58 -37.058738 3.438132 BFGS: 1 10:37:59 -37.731404 3.583547 BFGS: 2 10:37:59 -38.817441 1.535922 BFGS: 3 10:37:59 -39.797952 1.199538 BFGS: 4 10:37:59 -40.491001 1.331256 BFGS: 5 10:38:00 -41.052661 1.193421 BFGS: 6 10:38:00 -41.487312 0.929425 BFGS: 7 10:38:00 -41.793184 0.598519 BFGS: 8 10:38:00 -41.978904 0.460649 BFGS: 9 10:38:01 -42.055907 0.443176 BFGS: 10 10:38:01 -42.069843 0.437791 BFGS: 11 10:38:01 -42.083378 0.431779 BFGS: 12 10:38:01 -42.110943 0.419875 BFGS: 13 10:38:02 -42.143252 0.406793 BFGS: 14 10:38:02 -42.178619 0.393127 BFGS: 15 10:38:02 -42.215814 0.379215 BFGS: 16 10:38:02 -42.253992 0.365276 BFGS: 17 10:38:02 -42.292539 0.351457 BFGS: 18 10:38:03 -42.330999 0.337864 BFGS: 19 10:38:03 -42.369035 0.324569 BFGS: 20 10:38:03 -42.406408 0.311623 BFGS: 21 10:38:03 -42.442947 0.299058 BFGS: 22 10:38:03 -42.478541 0.286891 BFGS: 23 10:38:04 -42.513119 0.277313 BFGS: 24 10:38:04 -42.546639 0.270548 BFGS: 25 10:38:04 -42.579083 0.263844 BFGS: 26 10:38:04 -42.610448 0.257206 BFGS: 27 10:38:05 -42.640742 0.250642 BFGS: 28 10:38:05 -42.669979 0.244156 BFGS: 29 10:38:05 -42.698182 0.237752 BFGS: 30 10:38:05 -42.725373 0.231432 BFGS: 31 10:38:06 -42.751580 0.225200 BFGS: 32 10:38:06 -42.776829 0.219056 BFGS: 33 10:38:06 -42.801149 0.213003 BFGS: 34 10:38:06 -42.824569 0.207041 BFGS: 35 10:38:07 -42.847116 0.201172 BFGS: 36 10:38:07 -42.868818 0.195396 BFGS: 37 10:38:07 -42.889704 0.189715 BFGS: 38 10:38:07 -42.909799 0.184128 BFGS: 39 10:38:07 -42.929130 0.178636 BFGS: 40 10:38:07 -42.947721 0.173238 BFGS: 41 10:38:08 -42.965599 0.167936 BFGS: 42 10:38:08 -42.982785 0.162729 BFGS: 43 10:38:08 -42.999304 0.157617 BFGS: 44 10:38:08 -43.015178 0.152600 BFGS: 45 10:38:08 -43.030427 0.147677 BFGS: 46 10:38:09 -43.045073 0.142849 BFGS: 47 10:38:09 -43.059136 0.138114 BFGS: 48 10:38:09 -43.072634 0.133473 BFGS: 49 10:38:09 -43.085587 0.128925 BFGS: 50 10:38:09 -43.098011 0.124470 BFGS: 51 10:38:10 -43.109925 0.120106 BFGS: 52 10:38:10 -43.121344 0.115834 BFGS: 53 10:38:10 -43.132284 0.111652 BFGS: 54 10:38:10 -43.142761 0.107561 BFGS: 55 10:38:10 -43.152790 0.103558 BFGS: 56 10:38:11 -43.162383 0.099644 BFGS: 57 10:38:11 -43.171556 0.095817 BFGS: 58 10:38:11 -43.180320 0.092076 BFGS: 59 10:38:11 -43.188689 0.088422 BFGS: 60 10:38:11 -43.196674 0.084853 BFGS: 61 10:38:11 -43.204287 0.081367 BFGS: 62 10:38:12 -43.211539 0.077965 BFGS: 63 10:38:12 -43.218440 0.074645 BFGS: 64 10:38:12 -43.225002 0.071405 BFGS: 65 10:38:12 -43.231232 0.068246 BFGS: 66 10:38:12 -43.237142 0.065167 BFGS: 67 10:38:13 -43.242740 0.062165 BFGS: 68 10:38:13 -43.248035 0.059241 BFGS: 69 10:38:13 -43.253035 0.056393 BFGS: 70 10:38:13 -43.257748 0.053620 BFGS: 71 10:38:13 -43.262182 0.050921 BFGS: 72 10:38:14 -43.266344 0.048295 BFGS: 73 10:38:14 -43.270241 0.045741 BFGS: 74 10:38:14 -43.273881 0.043259 BFGS: 75 10:38:14 -43.277270 0.040847 BFGS: 76 10:38:14 -43.280415 0.038503 BFGS: 77 10:38:15 -43.283321 0.036228 BFGS: 78 10:38:15 -43.285994 0.034021 BFGS: 79 10:38:15 -43.288441 0.031879 BFGS: 80 10:38:15 -43.290667 0.029803 BFGS: 81 10:38:15 -43.292677 0.027792 BFGS: 82 10:38:15 -43.294477 0.025844 BFGS: 83 10:38:16 -43.296071 0.023959 BFGS: 84 10:38:16 -43.297465 0.022136 BFGS: 85 10:38:16 -43.298665 0.020374 BFGS: 86 10:38:16 -43.299674 0.018673 BFGS: 87 10:38:16 -43.300498 0.017031 BFGS: 88 10:38:16 -43.301143 0.015599 BFGS: 89 10:38:16 -43.301615 0.014602 BFGS: 90 10:38:17 -43.301922 0.014684 BFGS: 91 10:38:17 -43.302077 0.015469 BFGS: 92 10:38:17 -43.302122 0.016055 BFGS: 93 10:38:17 -43.302194 0.016842 BFGS: 94 10:38:17 -43.302413 0.018564 BFGS: 95 10:38:17 -43.302826 0.020010 BFGS: 96 10:38:18 -43.303489 0.019117 BFGS: 97 10:38:18 -43.304481 0.013407 BFGS: 98 10:38:18 -43.305798 0.022734 BFGS: 99 10:38:18 -43.307396 0.064546 BFGS: 100 10:38:18 -43.308686 0.172349 BFGS: 101 10:38:19 -43.309983 0.099730 BFGS: 102 10:38:19 -43.310940 0.063614 BFGS: 103 10:38:19 -43.311711 0.041020 BFGS: 104 10:38:19 -43.312393 0.031792 BFGS: 105 10:38:19 -43.313072 0.026545 BFGS: 106 10:38:20 -43.313799 0.014563 BFGS: 107 10:38:20 -43.314600 0.036588 BFGS: 108 10:38:20 -43.314902 0.077724 BFGS: 109 10:38:20 -43.315166 0.019042 BFGS: 110 10:38:20 -43.315245 0.011111 BFGS: 111 10:38:20 -43.315267 0.009572 BFGS: 112 10:38:21 -43.315301 0.010754 BFGS: 113 10:38:21 -43.315331 0.012015 BFGS: 114 10:38:21 -43.315445 0.016776 BFGS: 115 10:38:21 -43.315610 0.024367 BFGS: 116 10:38:21 -43.315844 0.034362 BFGS: 117 10:38:22 -43.316043 0.030213 BFGS: 118 10:38:22 -43.316194 0.031819 BFGS: 119 10:38:22 -43.316349 0.016742 BFGS: 120 10:38:22 -43.316636 0.020313 BFGS: 121 10:38:22 -43.317372 0.010526 BFGS: 122 10:38:23 -43.318514 0.021248 BFGS: 123 10:38:23 -43.319506 0.009721 BFGS: 124 10:38:23 -43.320325 0.022255 BFGS: 125 10:38:23 -43.320964 0.007741 BFGS: 126 10:38:23 -43.321454 0.012967 BFGS: 127 10:38:24 -43.321824 0.006831 BFGS: 128 10:38:24 -43.322078 0.008555 BFGS: 129 10:38:24 -43.322231 0.005822 BFGS: 130 10:38:24 -43.322281 0.008414 BFGS: 131 10:38:24 -43.322285 0.008207 BFGS: 132 10:38:25 -43.322289 0.005234 BFGS: 133 10:38:25 -43.322298 0.006547 BFGS: 134 10:38:25 -43.322322 0.013563 BFGS: 135 10:38:25 -43.322381 0.028994 BFGS: 136 10:38:25 -43.322519 0.051873 BFGS: 137 10:38:26 -43.322778 0.078779 BFGS: 138 10:38:26 -43.323076 0.088074 BFGS: 139 10:38:26 -43.323365 0.079775 BFGS: 140 10:38:26 -43.323672 0.058631 BFGS: 141 10:38:26 -43.323918 0.036705 BFGS: 142 10:38:27 -43.324066 0.019416 BFGS: 143 10:38:27 -43.324133 0.007433 BFGS: 144 10:38:27 -43.324145 0.002587 BFGS: 145 10:38:27 -43.324149 0.002486 BFGS: 146 10:38:27 -43.324152 0.005143 BFGS: 147 10:38:28 -43.324157 0.003991 BFGS: 148 10:38:28 -43.324173 0.006037 BFGS: 149 10:38:28 -43.324176 0.002294 BFGS: 150 10:38:28 -43.324178 0.002359 BFGS: 151 10:38:28 -43.324179 0.002616 BFGS: 152 10:38:28 -43.324180 0.003189 BFGS: 153 10:38:29 -43.324182 0.003927 BFGS: 154 10:38:29 -43.324188 0.005451 BFGS: 155 10:38:29 -43.324202 0.007624 BFGS: 156 10:38:29 -43.324232 0.010989 BFGS: 157 10:38:29 -43.324285 0.017977 BFGS: 158 10:38:30 -43.324342 0.012821 BFGS: 159 10:38:30 -43.324398 0.029349 BFGS: 160 10:38:30 -43.324459 0.021108 BFGS: 161 10:38:30 -43.324542 0.029410 BFGS: 162 10:38:30 -43.324628 0.037061 BFGS: 163 10:38:31 -43.324710 0.042208 BFGS: 164 10:38:31 -43.324763 0.019309 BFGS: 165 10:38:31 -43.324815 0.006428 BFGS: 166 10:38:31 -43.324849 0.018243 BFGS: 167 10:38:31 -43.324871 0.004703 BFGS: 168 10:38:32 -43.324884 0.006183 BFGS: 169 10:38:32 -43.324900 0.005534 BFGS: 170 10:38:32 -43.324917 0.011139 BFGS: 171 10:38:32 -43.324956 0.010462 BFGS: 172 10:38:32 -43.325018 0.008610 BFGS: 173 10:38:33 -43.325097 0.021941 BFGS: 174 10:38:33 -43.325150 0.012693 BFGS: 175 10:38:33 -43.325216 0.011208 BFGS: 176 10:38:33 -43.325296 0.014076 BFGS: 177 10:38:33 -43.325380 0.016715 BFGS: 178 10:38:33 -43.325461 0.017509 BFGS: 179 10:38:34 -43.325550 0.021653 BFGS: 180 10:38:34 -43.325631 0.021403 BFGS: 181 10:38:34 -43.325722 0.026390 BFGS: 182 10:38:34 -43.325801 0.025001 BFGS: 183 10:38:34 -43.325892 0.030997 BFGS: 184 10:38:34 -43.325971 0.029788 BFGS: 185 10:38:35 -43.326058 0.034612 BFGS: 186 10:38:35 -43.326138 0.034939 BFGS: 187 10:38:35 -43.326223 0.038694 BFGS: 188 10:38:35 -43.326306 0.040443 BFGS: 189 10:38:35 -43.326388 0.042124 BFGS: 190 10:38:36 -43.326477 0.047531 BFGS: 191 10:38:36 -43.326559 0.047675 BFGS: 192 10:38:36 -43.326657 0.052183 BFGS: 193 10:38:36 -43.326764 0.053405 BFGS: 194 10:38:36 -43.326899 0.057200 BFGS: 195 10:38:37 -43.327065 0.058122 BFGS: 196 10:38:37 -43.327295 0.057777 BFGS: 197 10:38:37 -43.327620 0.046009 BFGS: 198 10:38:37 -43.327979 0.042218 BFGS: 199 10:38:37 -43.328087 0.021278 BFGS: 200 10:38:37 -43.328173 0.023859 BFGS: 201 10:38:38 -43.328242 0.016042 BFGS: 202 10:38:38 -43.328299 0.020689 BFGS: 203 10:38:38 -43.328351 0.016354 BFGS: 204 10:38:38 -43.328404 0.014155 BFGS: 205 10:38:38 -43.328495 0.012894 BFGS: 206 10:38:39 -43.328690 0.031277 BFGS: 207 10:38:39 -43.328958 0.032853 BFGS: 208 10:38:39 -43.329123 0.023892 BFGS: 209 10:38:39 -43.329273 0.024113 BFGS: 210 10:38:40 -43.329397 0.018464 BFGS: 211 10:38:40 -43.329507 0.020932 BFGS: 212 10:38:40 -43.329592 0.015163 BFGS: 213 10:38:40 -43.329661 0.018960 BFGS: 214 10:38:40 -43.329707 0.012068 BFGS: 215 10:38:41 -43.329739 0.022831 BFGS: 216 10:38:41 -43.329769 0.008968 BFGS: 217 10:38:41 -43.329864 0.012934 BFGS: 218 10:38:41 -43.330225 0.015025 BFGS: 219 10:38:41 -43.330947 0.019789 BFGS: 220 10:38:42 -43.332285 0.031397 BFGS: 221 10:38:42 -43.333322 0.064390 BFGS: 222 10:38:42 -43.333836 0.063591 BFGS: 223 10:38:42 -43.334213 0.054637 BFGS: 224 10:38:43 -43.334318 0.047794 BFGS: 225 10:38:43 -43.334393 0.031116 BFGS: 226 10:38:43 -43.334476 0.034816 BFGS: 227 10:38:43 -43.334804 0.040739 BFGS: 228 10:38:43 -43.335199 0.027503 BFGS: 229 10:38:44 -43.335469 0.081895 BFGS: 230 10:38:44 -43.335783 0.028085 BFGS: 231 10:38:44 -43.335896 0.035003 BFGS: 232 10:38:44 -43.335991 0.030054 BFGS: 233 10:38:44 -43.336042 0.029521 BFGS: 234 10:38:45 -43.336251 0.027214 BFGS: 235 10:38:45 -43.336601 0.029960 BFGS: 236 10:38:45 -43.336653 0.131407 BFGS: 237 10:38:45 -43.337180 0.042367 BFGS: 238 10:38:45 -43.337381 0.043091 BFGS: 239 10:38:46 -43.337624 0.016743 BFGS: 240 10:38:46 -43.337849 0.019136 BFGS: 241 10:38:46 -43.337965 0.071582 BFGS: 242 10:38:46 -43.338079 0.019739 BFGS: 243 10:38:46 -43.338172 0.010733 BFGS: 244 10:38:47 -43.338242 0.035345 BFGS: 245 10:38:47 -43.338265 0.009379 BFGS: 246 10:38:47 -43.338273 0.006690 BFGS: 247 10:38:47 -43.338277 0.007317 BFGS: 248 10:38:47 -43.338279 0.006612 BFGS: 249 10:38:48 -43.338286 0.006310 BFGS: 250 10:38:48 -43.338295 0.007575 BFGS: 251 10:38:48 -43.338318 0.010166 BFGS: 252 10:38:48 -43.338357 0.014386 BFGS: 253 10:38:48 -43.338404 0.018748 BFGS: 254 10:38:49 -43.338397 0.025596 BFGS: 255 10:38:49 -43.338450 0.022930 BFGS: 256 10:38:49 -43.338458 0.025546 BFGS: 257 10:38:49 -43.338479 0.008744 BFGS: 258 10:38:49 -43.338486 0.007809 BFGS: 259 10:38:50 -43.338500 0.006141 BFGS: 260 10:38:50 -43.338503 0.007857 BFGS: 261 10:38:50 -43.338505 0.007672 BFGS: 262 10:38:50 -43.338511 0.006521 BFGS: 263 10:38:50 -43.338517 0.004357 BFGS: 264 10:38:51 -43.338527 0.004866 BFGS: 265 10:38:51 -43.338553 0.010731 BFGS: 266 10:38:51 -43.338637 0.025333 BFGS: 267 10:38:51 -43.338833 0.036038 BFGS: 268 10:38:51 -43.339064 0.041746 BFGS: 269 10:38:52 -43.339309 0.035804 BFGS: 270 10:38:52 -43.339567 0.040762 BFGS: 271 10:38:52 -43.339837 0.039705 BFGS: 272 10:38:52 -43.340112 0.037303 BFGS: 273 10:38:53 -43.340374 0.036523 BFGS: 274 10:38:53 -43.340618 0.032462 BFGS: 275 10:38:53 -43.340847 0.034527 BFGS: 276 10:38:53 -43.341058 0.028930 BFGS: 277 10:38:53 -43.341255 0.028690 BFGS: 278 10:38:54 -43.341430 0.029427 BFGS: 279 10:38:54 -43.341597 0.018928 BFGS: 280 10:38:54 -43.341737 0.028021 BFGS: 281 10:38:54 -43.341865 0.023684 BFGS: 282 10:38:54 -43.341975 0.025225 BFGS: 283 10:38:55 -43.342068 0.022196 BFGS: 284 10:38:55 -43.342145 0.024095 BFGS: 285 10:38:55 -43.342205 0.019367 BFGS: 286 10:38:55 -43.342251 0.022701 BFGS: 287 10:38:55 -43.342285 0.016271 BFGS: 288 10:38:56 -43.342314 0.018818 BFGS: 289 10:38:56 -43.342357 0.011168 BFGS: 290 10:38:56 -43.342412 0.029061 BFGS: 291 10:38:56 -43.342467 0.015171 BFGS: 292 10:38:56 -43.342479 0.001501 BFGS: 293 10:38:57 -43.342484 0.002110 BFGS: 294 10:38:57 -43.342484 0.001469 BFGS: 295 10:38:57 -43.342484 0.001370 BFGS: 296 10:38:57 -43.342484 0.000972 BFGS: 297 10:38:57 -43.342485 0.001571 BFGS: 298 10:38:58 -43.342487 0.002442 BFGS: 299 10:38:58 -43.342488 0.001564 BFGS: 300 10:38:58 -43.342489 0.000389 BFGS: 301 10:38:58 -43.342489 0.000231 BFGS: 302 10:38:58 -43.342489 0.000043 BFGS: 303 10:38:59 -43.342489 0.000008 BFGS: 304 10:38:59 -43.342489 0.000002 BFGS: 305 10:38:59 -43.342489 0.000001 BFGS: 306 10:38:59 -43.342489 0.000000 BFGS: 307 10:38:59 -43.342489 0.000000 BFGS: 308 10:38:59 -43.342489 0.000000 BFGS: 309 10:39:00 -43.342489 0.000000 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.