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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== 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 16:21:38 -24.509073 4.601316 BFGS: 1 16:21:39 -24.204466 6.810774 BFGS: 2 16:21:39 -25.966149 1.637443 BFGS: 3 16:21:39 -26.549471 1.768949 BFGS: 4 16:21:39 -27.368567 2.122418 BFGS: 5 16:21:39 -28.341847 2.282932 BFGS: 6 16:21:39 -29.250428 2.360896 BFGS: 7 16:21:39 -30.078415 2.382302 BFGS: 8 16:21:39 -30.811173 2.343314 BFGS: 9 16:21:39 -31.437964 2.239218 BFGS: 10 16:21:40 -31.988255 2.072298 BFGS: 11 16:21:40 -32.451869 2.001728 BFGS: 12 16:21:40 -32.825199 1.941675 BFGS: 13 16:21:40 -33.128131 1.889566 BFGS: 14 16:21:41 -33.377755 1.843118 BFGS: 15 16:21:41 -33.589824 1.800710 BFGS: 16 16:21:41 -33.775926 1.761132 BFGS: 17 16:21:41 -33.944479 1.723568 BFGS: 18 16:21:41 -34.101232 1.687455 BFGS: 19 16:21:42 -34.250074 1.652427 BFGS: 20 16:21:42 -34.393581 1.618243 BFGS: 21 16:21:42 -34.533450 1.584749 BFGS: 22 16:21:43 -34.670785 1.551844 BFGS: 23 16:21:43 -34.806302 1.519468 BFGS: 24 16:21:43 -34.940453 1.487581 BFGS: 25 16:21:44 -35.073517 1.456159 BFGS: 26 16:21:44 -35.205655 1.425190 BFGS: 27 16:21:44 -35.336949 1.394665 BFGS: 28 16:21:45 -35.467425 1.364581 BFGS: 29 16:21:45 -35.597075 1.334939 BFGS: 30 16:21:45 -35.725865 1.305738 BFGS: 31 16:21:46 -35.853745 1.276981 BFGS: 32 16:21:46 -35.980654 1.248670 BFGS: 33 16:21:46 -36.106528 1.220807 BFGS: 34 16:21:47 -36.231296 1.193393 BFGS: 35 16:21:47 -36.354891 1.166431 BFGS: 36 16:21:47 -36.477244 1.139922 BFGS: 37 16:21:48 -36.598291 1.113867 BFGS: 38 16:21:48 -36.717969 1.088265 BFGS: 39 16:21:48 -36.836221 1.063118 BFGS: 40 16:21:49 -36.952993 1.038423 BFGS: 41 16:21:49 -37.068236 1.014180 BFGS: 42 16:21:50 -37.181907 0.990387 BFGS: 43 16:21:50 -37.293965 0.967042 BFGS: 44 16:21:50 -37.404377 0.944141 BFGS: 45 16:21:50 -37.513111 0.921682 BFGS: 46 16:21:51 -37.620143 0.899661 BFGS: 47 16:21:51 -37.725450 0.878088 BFGS: 48 16:21:51 -37.829015 0.861160 BFGS: 49 16:21:51 -37.930824 0.844434 BFGS: 50 16:21:51 -38.030868 0.827912 BFGS: 51 16:21:51 -38.129138 0.811596 BFGS: 52 16:21:51 -38.225632 0.795489 BFGS: 53 16:21:52 -38.320349 0.779591 BFGS: 54 16:21:52 -38.413290 0.763906 BFGS: 55 16:21:52 -38.504459 0.748433 BFGS: 56 16:21:52 -38.593864 0.733174 BFGS: 57 16:21:53 -38.681512 0.718131 BFGS: 58 16:21:53 -38.767414 0.703303 BFGS: 59 16:21:53 -38.851582 0.688691 BFGS: 60 16:21:53 -38.934030 0.674295 BFGS: 61 16:21:54 -39.014773 0.660116 BFGS: 62 16:21:54 -39.093827 0.646152 BFGS: 63 16:21:54 -39.171209 0.632405 BFGS: 64 16:21:55 -39.246939 0.618873 BFGS: 65 16:21:55 -39.321034 0.605555 BFGS: 66 16:21:55 -39.393516 0.592451 BFGS: 67 16:21:56 -39.464405 0.579560 BFGS: 68 16:21:56 -39.533722 0.566881 BFGS: 69 16:21:56 -39.601489 0.554411 BFGS: 70 16:21:57 -39.667728 0.542151 BFGS: 71 16:21:57 -39.732463 0.530098 BFGS: 72 16:21:57 -39.795715 0.518251 BFGS: 73 16:21:58 -39.857508 0.506608 BFGS: 74 16:21:58 -39.917865 0.495167 BFGS: 75 16:21:58 -39.976810 0.483926 BFGS: 76 16:21:58 -40.034366 0.472885 BFGS: 77 16:21:59 -40.090557 0.462039 BFGS: 78 16:21:59 -40.145406 0.451389 BFGS: 79 16:21:59 -40.198937 0.440930 BFGS: 80 16:22:00 -40.251173 0.430662 BFGS: 81 16:22:00 -40.302138 0.420582 BFGS: 82 16:22:00 -40.351855 0.410688 BFGS: 83 16:22:00 -40.400346 0.400977 BFGS: 84 16:22:00 -40.447636 0.391448 BFGS: 85 16:22:00 -40.493746 0.382098 BFGS: 86 16:22:01 -40.538699 0.372924 BFGS: 87 16:22:01 -40.582518 0.363924 BFGS: 88 16:22:01 -40.625225 0.355097 BFGS: 89 16:22:01 -40.666842 0.346438 BFGS: 90 16:22:01 -40.707389 0.337948 BFGS: 91 16:22:01 -40.746890 0.329622 BFGS: 92 16:22:02 -40.785365 0.321458 BFGS: 93 16:22:02 -40.822834 0.313454 BFGS: 94 16:22:02 -40.859318 0.305609 BFGS: 95 16:22:02 -40.894839 0.297918 BFGS: 96 16:22:02 -40.929414 0.290381 BFGS: 97 16:22:02 -40.963066 0.282994 BFGS: 98 16:22:02 -40.995812 0.275755 BFGS: 99 16:22:02 -41.027672 0.268663 BFGS: 100 16:22:03 -41.058665 0.261714 BFGS: 101 16:22:03 -41.088809 0.254907 BFGS: 102 16:22:03 -41.118123 0.248238 BFGS: 103 16:22:03 -41.146624 0.241707 BFGS: 104 16:22:03 -41.174331 0.235310 BFGS: 105 16:22:03 -41.201260 0.229046 BFGS: 106 16:22:04 -41.227428 0.222912 BFGS: 107 16:22:04 -41.252853 0.216906 BFGS: 108 16:22:04 -41.277551 0.211026 BFGS: 109 16:22:04 -41.301538 0.205270 BFGS: 110 16:22:04 -41.324830 0.199636 BFGS: 111 16:22:05 -41.347442 0.194121 BFGS: 112 16:22:05 -41.369390 0.188724 BFGS: 113 16:22:05 -41.390689 0.183442 BFGS: 114 16:22:05 -41.411353 0.178274 BFGS: 115 16:22:06 -41.431398 0.173217 BFGS: 116 16:22:06 -41.450836 0.168270 BFGS: 117 16:22:06 -41.469683 0.163431 BFGS: 118 16:22:06 -41.487952 0.158697 BFGS: 119 16:22:07 -41.505656 0.154067 BFGS: 120 16:22:07 -41.522808 0.149540 BFGS: 121 16:22:07 -41.539421 0.145112 BFGS: 122 16:22:07 -41.555508 0.140783 BFGS: 123 16:22:07 -41.571082 0.136551 BFGS: 124 16:22:07 -41.586154 0.132413 BFGS: 125 16:22:07 -41.600736 0.128369 BFGS: 126 16:22:08 -41.614839 0.124416 BFGS: 127 16:22:08 -41.628477 0.120553 BFGS: 128 16:22:08 -41.641658 0.116778 BFGS: 129 16:22:08 -41.654395 0.113089 BFGS: 130 16:22:08 -41.666698 0.109486 BFGS: 131 16:22:08 -41.678578 0.105965 BFGS: 132 16:22:09 -41.690045 0.102527 BFGS: 133 16:22:09 -41.701109 0.099169 BFGS: 134 16:22:09 -41.711779 0.095890 BFGS: 135 16:22:09 -41.722066 0.092688 BFGS: 136 16:22:10 -41.731980 0.089562 BFGS: 137 16:22:10 -41.741528 0.086511 BFGS: 138 16:22:10 -41.750721 0.083533 BFGS: 139 16:22:10 -41.759567 0.080627 BFGS: 140 16:22:10 -41.768075 0.077791 BFGS: 141 16:22:11 -41.776253 0.075024 BFGS: 142 16:22:11 -41.784110 0.072325 BFGS: 143 16:22:11 -41.791653 0.069693 BFGS: 144 16:22:11 -41.798892 0.067126 BFGS: 145 16:22:12 -41.805833 0.064624 BFGS: 146 16:22:12 -41.812484 0.062184 BFGS: 147 16:22:12 -41.818853 0.059806 BFGS: 148 16:22:12 -41.824947 0.057490 BFGS: 149 16:22:13 -41.830773 0.055232 BFGS: 150 16:22:13 -41.836338 0.053034 BFGS: 151 16:22:13 -41.841649 0.050893 BFGS: 152 16:22:13 -41.846713 0.048809 BFGS: 153 16:22:13 -41.851536 0.046781 BFGS: 154 16:22:14 -41.856124 0.044807 BFGS: 155 16:22:14 -41.860485 0.042888 BFGS: 156 16:22:14 -41.864623 0.041021 BFGS: 157 16:22:14 -41.868545 0.039207 BFGS: 158 16:22:14 -41.872257 0.037445 BFGS: 159 16:22:14 -41.875764 0.035734 BFGS: 160 16:22:15 -41.879072 0.034072 BFGS: 161 16:22:15 -41.882187 0.032461 BFGS: 162 16:22:15 -41.885114 0.030900 BFGS: 163 16:22:15 -41.887857 0.029387 BFGS: 164 16:22:16 -41.890424 0.027923 BFGS: 165 16:22:16 -41.892817 0.026507 BFGS: 166 16:22:16 -41.895042 0.025140 BFGS: 167 16:22:16 -41.897105 0.023821 BFGS: 168 16:22:17 -41.899008 0.022552 BFGS: 169 16:22:17 -41.900758 0.021331 BFGS: 170 16:22:17 -41.902359 0.020161 BFGS: 171 16:22:17 -41.903815 0.019041 BFGS: 172 16:22:17 -41.905130 0.017974 BFGS: 173 16:22:17 -41.906308 0.016960 BFGS: 174 16:22:17 -41.907355 0.016002 BFGS: 175 16:22:18 -41.908272 0.015102 BFGS: 176 16:22:18 -41.909066 0.014555 BFGS: 177 16:22:18 -41.909739 0.014394 BFGS: 178 16:22:18 -41.910296 0.014276 BFGS: 179 16:22:18 -41.910740 0.014202 BFGS: 180 16:22:19 -41.911076 0.014174 BFGS: 181 16:22:19 -41.911308 0.014201 BFGS: 182 16:22:19 -41.911442 0.014296 BFGS: 183 16:22:19 -41.911487 0.014466 BFGS: 184 16:22:19 -41.911507 0.014568 BFGS: 185 16:22:19 -41.911625 0.015027 BFGS: 186 16:22:19 -41.911844 0.015613 BFGS: 187 16:22:20 -41.912344 0.017177 BFGS: 188 16:22:20 -41.913059 0.024442 BFGS: 189 16:22:20 -41.913484 0.020328 BFGS: 190 16:22:20 -41.913737 0.014450 BFGS: 191 16:22:21 -41.913891 0.010632 BFGS: 192 16:22:21 -41.913964 0.016603 BFGS: 193 16:22:21 -41.913988 0.017481 BFGS: 194 16:22:21 -41.914101 0.014436 BFGS: 195 16:22:21 -41.914315 0.011999 BFGS: 196 16:22:22 -41.914799 0.014415 BFGS: 197 16:22:22 -41.915763 0.037039 BFGS: 198 16:22:22 -41.916926 0.050694 BFGS: 199 16:22:22 -41.917986 0.074976 BFGS: 200 16:22:22 -41.918764 0.073525 BFGS: 201 16:22:22 -41.919399 0.075039 BFGS: 202 16:22:22 -41.919939 0.066598 BFGS: 203 16:22:22 -41.920392 0.061401 BFGS: 204 16:22:22 -41.920765 0.050599 BFGS: 205 16:22:22 -41.921056 0.042088 BFGS: 206 16:22:23 -41.921265 0.031567 BFGS: 207 16:22:23 -41.921390 0.016657 BFGS: 208 16:22:23 -41.921423 0.015214 BFGS: 209 16:22:23 -41.921440 0.011123 BFGS: 210 16:22:23 -41.921456 0.007098 BFGS: 211 16:22:23 -41.921473 0.010287 BFGS: 212 16:22:23 -41.921520 0.012701 BFGS: 213 16:22:23 -41.921604 0.017879 BFGS: 214 16:22:24 -41.921825 0.014212 BFGS: 215 16:22:24 -41.922185 0.026813 BFGS: 216 16:22:24 -41.922755 0.070890 BFGS: 217 16:22:24 -41.923270 0.059552 BFGS: 218 16:22:24 -41.923727 0.063949 BFGS: 219 16:22:24 -41.924079 0.039640 BFGS: 220 16:22:25 -41.924365 0.058000 BFGS: 221 16:22:25 -41.924578 0.041206 BFGS: 222 16:22:25 -41.924728 0.040317 BFGS: 223 16:22:25 -41.924832 0.023634 BFGS: 224 16:22:25 -41.924894 0.035087 BFGS: 225 16:22:25 -41.924987 0.015264 BFGS: 226 16:22:26 -41.925116 0.035727 BFGS: 227 16:22:26 -41.925312 0.012792 BFGS: 228 16:22:26 -41.925349 0.006551 BFGS: 229 16:22:26 -41.925351 0.018158 BFGS: 230 16:22:26 -41.925368 0.006591 BFGS: 231 16:22:26 -41.925378 0.010711 BFGS: 232 16:22:26 -41.925407 0.013888 BFGS: 233 16:22:27 -41.925421 0.010755 BFGS: 234 16:22:27 -41.925443 0.013833 BFGS: 235 16:22:27 -41.925496 0.022110 BFGS: 236 16:22:27 -41.925579 0.029648 BFGS: 237 16:22:27 -41.925683 0.047825 BFGS: 238 16:22:27 -41.925836 0.039388 BFGS: 239 16:22:28 -41.926410 0.061679 BFGS: 240 16:22:28 -41.926593 0.114318 BFGS: 241 16:22:28 -41.926792 0.043034 BFGS: 242 16:22:28 -41.926855 0.077303 BFGS: 243 16:22:28 -41.878880 1.639784 BFGS: 244 16:22:28 -41.926898 0.097549 BFGS: 245 16:22:29 -41.926851 0.155820 BFGS: 246 16:22:29 -41.927153 0.018848 BFGS: 247 16:22:29 -41.927207 0.012340 BFGS: 248 16:22:29 -41.927238 0.039152 BFGS: 249 16:22:29 -41.927266 0.039146 BFGS: 250 16:22:29 -41.927404 0.029822 BFGS: 251 16:22:29 -41.927464 0.004648 BFGS: 252 16:22:29 -41.927452 0.048677 BFGS: 253 16:22:30 -41.927503 0.003065 BFGS: 254 16:22:30 -41.927514 0.002093 BFGS: 255 16:22:30 -41.927520 0.016730 BFGS: 256 16:22:30 -41.927526 0.002014 BFGS: 257 16:22:30 -41.927528 0.002097 BFGS: 258 16:22:31 -41.927529 0.002221 BFGS: 259 16:22:31 -41.927529 0.002639 BFGS: 260 16:22:31 -41.927530 0.003289 BFGS: 261 16:22:31 -41.927532 0.004757 BFGS: 262 16:22:31 -41.927535 0.007469 BFGS: 263 16:22:31 -41.927543 0.010605 BFGS: 264 16:22:31 -41.927558 0.016138 BFGS: 265 16:22:31 -41.927577 0.017334 BFGS: 266 16:22:32 -41.927593 0.041510 BFGS: 267 16:22:32 -41.927546 0.038565 BFGS: 268 16:22:32 -41.927621 0.023295 BFGS: 269 16:22:32 -41.927632 0.017313 BFGS: 270 16:22:32 -41.927639 0.030914 BFGS: 271 16:22:32 -41.927655 0.005677 BFGS: 272 16:22:32 -41.927659 0.005879 BFGS: 273 16:22:33 -41.927663 0.008428 BFGS: 274 16:22:33 -41.927665 0.006624 BFGS: 275 16:22:33 -41.927669 0.003157 BFGS: 276 16:22:33 -41.927671 0.004359 BFGS: 277 16:22:33 -41.927675 0.006819 BFGS: 278 16:22:33 -41.927681 0.006304 BFGS: 279 16:22:34 -41.927693 0.013077 BFGS: 280 16:22:34 -41.927689 0.018178 BFGS: 281 16:22:34 -41.927727 0.025918 BFGS: 282 16:22:34 -41.927751 0.032463 BFGS: 283 16:22:34 -41.927772 0.051257 BFGS: 284 16:22:34 -41.927876 0.024981 BFGS: 285 16:22:34 -41.927971 0.032216 BFGS: 286 16:22:34 -41.928058 0.010944 BFGS: 287 16:22:34 -41.928128 0.020959 BFGS: 288 16:22:34 -41.928193 0.028408 BFGS: 289 16:22:34 -41.928240 0.018915 BFGS: 290 16:22:34 -41.928271 0.054820 BFGS: 291 16:22:34 -41.928302 0.029457 BFGS: 292 16:22:35 -41.928331 0.029475 BFGS: 293 16:22:35 -41.927530 0.268462 BFGS: 294 16:22:35 -41.928395 0.024684 BFGS: 295 16:22:35 -41.928442 0.021229 BFGS: 296 16:22:35 -41.927259 0.278312 BFGS: 297 16:22:35 -41.928509 0.025204 BFGS: 298 16:22:35 -41.928557 0.022335 BFGS: 299 16:22:35 -41.924143 0.485653 BFGS: 300 16:22:35 -41.928610 0.022767 BFGS: 301 16:22:35 -41.928645 0.018771 BFGS: 302 16:22:35 -41.928603 0.140070 BFGS: 303 16:22:35 -41.928762 0.016051 BFGS: 304 16:22:35 -41.928805 0.015973 BFGS: 305 16:22:35 -41.928821 0.073172 BFGS: 306 16:22:35 -41.928858 0.028221 BFGS: 307 16:22:35 -41.928875 0.022526 BFGS: 308 16:22:35 -41.928924 0.018202 BFGS: 309 16:22:35 -41.928938 0.007809 BFGS: 310 16:22:35 -41.928947 0.006801 BFGS: 311 16:22:35 -41.928952 0.007403 BFGS: 312 16:22:36 -41.928956 0.006287 BFGS: 313 16:22:36 -41.928961 0.006131 BFGS: 314 16:22:36 -41.928971 0.014654 BFGS: 315 16:22:36 -41.928984 0.020117 BFGS: 316 16:22:37 -41.929010 0.019761 BFGS: 317 16:22:37 -41.929041 0.003742 BFGS: 318 16:22:37 -41.929068 0.025655 BFGS: 319 16:22:37 -41.929164 0.022697 BFGS: 320 16:22:38 -41.929276 0.035864 BFGS: 321 16:22:38 -41.929372 0.041321 BFGS: 322 16:22:38 -41.929474 0.042187 BFGS: 323 16:22:38 -41.929580 0.042484 BFGS: 324 16:22:39 -41.929692 0.040859 BFGS: 325 16:22:39 -41.929811 0.038673 BFGS: 326 16:22:39 -41.929936 0.036019 BFGS: 327 16:22:39 -41.930067 0.033412 BFGS: 328 16:22:39 -41.930204 0.030691 BFGS: 329 16:22:40 -41.930346 0.028242 BFGS: 330 16:22:40 -41.930495 0.025703 BFGS: 331 16:22:40 -41.930651 0.023589 BFGS: 332 16:22:40 -41.930814 0.021461 BFGS: 333 16:22:40 -41.930975 0.018800 BFGS: 334 16:22:41 -41.931147 0.019473 BFGS: 335 16:22:41 -41.931321 0.013541 BFGS: 336 16:22:41 -41.931535 0.035926 BFGS: 337 16:22:41 -41.931696 0.013737 BFGS: 338 16:22:41 -41.931948 0.032476 BFGS: 339 16:22:42 -41.932030 0.041700 BFGS: 340 16:22:42 -41.932067 0.036482 BFGS: 341 16:22:42 -41.932081 0.064016 BFGS: 342 16:22:42 -41.932114 0.045453 BFGS: 343 16:22:42 -41.932203 0.021462 BFGS: 344 16:22:42 -41.932489 0.055940 BFGS: 345 16:22:42 -41.932755 0.096143 BFGS: 346 16:22:42 -41.933083 0.092024 BFGS: 347 16:22:42 -41.933345 0.081548 BFGS: 348 16:22:42 -41.933612 0.081365 BFGS: 349 16:22:43 -41.933858 0.027376 BFGS: 350 16:22:43 -41.932683 0.338476 BFGS: 351 16:22:43 -41.934110 0.045713 BFGS: 352 16:22:43 -41.934236 0.039047 BFGS: 353 16:22:43 -41.934281 0.154480 BFGS: 354 16:22:43 -41.934480 0.035134 BFGS: 355 16:22:43 -41.934598 0.034674 BFGS: 356 16:22:43 -41.933769 0.300506 BFGS: 357 16:22:43 -41.934779 0.035549 BFGS: 358 16:22:43 -41.934907 0.032882 BFGS: 359 16:22:43 -41.935002 0.170871 BFGS: 360 16:22:43 -41.935268 0.021886 BFGS: 361 16:22:43 -41.935437 0.013835 BFGS: 362 16:22:43 -41.935475 0.125391 BFGS: 363 16:22:43 -41.935620 0.019517 BFGS: 364 16:22:43 -41.935671 0.032937 BFGS: 365 16:22:43 -41.935722 0.077875 BFGS: 366 16:22:43 -41.935769 0.040289 BFGS: 367 16:22:43 -41.935816 0.014834 BFGS: 368 16:22:43 -41.935865 0.009743 BFGS: 369 16:22:43 -41.935882 0.020652 BFGS: 370 16:22:43 -41.935889 0.016560 BFGS: 371 16:22:43 -41.935893 0.013342 BFGS: 372 16:22:43 -41.935900 0.010823 BFGS: 373 16:22:44 -41.935910 0.008246 BFGS: 374 16:22:44 -41.935926 0.009125 BFGS: 375 16:22:44 -41.935944 0.015202 BFGS: 376 16:22:44 -41.935959 0.009907 BFGS: 377 16:22:44 -41.935971 0.019649 BFGS: 378 16:22:44 -41.935979 0.005892 BFGS: 379 16:22:44 -41.935980 0.010513 BFGS: 380 16:22:44 -41.935982 0.007389 BFGS: 381 16:22:44 -41.935983 0.005612 BFGS: 382 16:22:44 -41.935987 0.006225 BFGS: 383 16:22:44 -41.935993 0.010794 BFGS: 384 16:22:44 -41.936006 0.016444 BFGS: 385 16:22:44 -41.936042 0.024940 BFGS: 386 16:22:44 -41.936141 0.036513 BFGS: 387 16:22:44 -41.936361 0.045937 BFGS: 388 16:22:44 -41.936549 0.043630 BFGS: 389 16:22:45 -41.936741 0.044409 BFGS: 390 16:22:45 -41.936902 0.040169 BFGS: 391 16:22:45 -41.937064 0.034012 BFGS: 392 16:22:45 -41.937208 0.030407 BFGS: 393 16:22:45 -41.937346 0.033890 BFGS: 394 16:22:45 -41.937467 0.034223 BFGS: 395 16:22:45 -41.937583 0.046186 BFGS: 396 16:22:45 -41.937682 0.043976 BFGS: 397 16:22:45 -41.937781 0.058783 BFGS: 398 16:22:45 -41.937870 0.057313 BFGS: 399 16:22:45 -41.937971 0.069203 BFGS: 400 16:22:45 -41.938086 0.072983 BFGS: 401 16:22:45 -41.938233 0.080236 BFGS: 402 16:22:45 -41.938415 0.084315 BFGS: 403 16:22:45 -41.938619 0.084255 BFGS: 404 16:22:45 -41.938827 0.077538 BFGS: 405 16:22:45 -41.939023 0.064661 BFGS: 406 16:22:45 -41.939203 0.047278 BFGS: 407 16:22:45 -41.939363 0.042788 BFGS: 408 16:22:45 -41.939497 0.045597 BFGS: 409 16:22:45 -41.939607 0.046830 BFGS: 410 16:22:45 -41.939694 0.043378 BFGS: 411 16:22:45 -41.939765 0.057489 BFGS: 412 16:22:45 -41.939814 0.065332 BFGS: 413 16:22:45 -41.939867 0.093543 BFGS: 414 16:22:46 -41.939989 0.056726 BFGS: 415 16:22:46 -41.940115 0.043741 BFGS: 416 16:22:46 -41.940264 0.037989 BFGS: 417 16:22:46 -41.940395 0.034596 BFGS: 418 16:22:46 -41.940489 0.022348 BFGS: 419 16:22:46 -41.940547 0.035041 BFGS: 420 16:22:46 -41.940660 0.015756 BFGS: 421 16:22:46 -41.940720 0.039861 BFGS: 422 16:22:46 -41.940797 0.027535 BFGS: 423 16:22:46 -41.940848 0.021457 BFGS: 424 16:22:46 -41.940882 0.016237 BFGS: 425 16:22:46 -41.940904 0.020279 BFGS: 426 16:22:46 -41.940916 0.017997 BFGS: 427 16:22:46 -41.940924 0.008769 BFGS: 428 16:22:46 -41.940933 0.012260 BFGS: 429 16:22:46 -41.940940 0.009997 BFGS: 430 16:22:46 -41.940943 0.004599 BFGS: 431 16:22:46 -41.940944 0.004533 BFGS: 432 16:22:46 -41.940944 0.005749 BFGS: 433 16:22:46 -41.940945 0.006668 BFGS: 434 16:22:46 -41.940946 0.007832 BFGS: 435 16:22:46 -41.940948 0.008304 BFGS: 436 16:22:46 -41.940951 0.007484 BFGS: 437 16:22:46 -41.940953 0.003801 BFGS: 438 16:22:46 -41.940954 0.005223 BFGS: 439 16:22:46 -41.940955 0.003662 BFGS: 440 16:22:46 -41.940955 0.003911 BFGS: 441 16:22:46 -41.940955 0.004201 BFGS: 442 16:22:46 -41.940955 0.004670 BFGS: 443 16:22:46 -41.940956 0.006532 BFGS: 444 16:22:47 -41.940959 0.012167 BFGS: 445 16:22:47 -41.940965 0.021470 BFGS: 446 16:22:47 -41.940982 0.036681 BFGS: 447 16:22:47 -41.941028 0.060796 BFGS: 448 16:22:47 -41.941091 0.078454 BFGS: 449 16:22:47 -41.941164 0.089898 BFGS: 450 16:22:47 -41.941243 0.097399 BFGS: 451 16:22:47 -41.941330 0.102579 BFGS: 452 16:22:47 -41.941417 0.105422 BFGS: 453 16:22:47 -41.941516 0.108363 BFGS: 454 16:22:47 -41.941604 0.108836 BFGS: 455 16:22:47 -41.941701 0.109375 BFGS: 456 16:22:47 -41.941796 0.108653 BFGS: 457 16:22:47 -41.941894 0.107421 BFGS: 458 16:22:47 -41.941991 0.105545 BFGS: 459 16:22:47 -41.942088 0.103266 BFGS: 460 16:22:47 -41.942183 0.100544 BFGS: 461 16:22:47 -41.942278 0.097599 BFGS: 462 16:22:47 -41.942371 0.094248 BFGS: 463 16:22:47 -41.942463 0.090910 BFGS: 464 16:22:47 -41.942550 0.087040 BFGS: 465 16:22:47 -41.942638 0.083574 BFGS: 466 16:22:47 -41.942719 0.079179 BFGS: 467 16:22:47 -41.942801 0.075882 BFGS: 468 16:22:47 -41.942876 0.070985 BFGS: 469 16:22:47 -41.942951 0.067867 BFGS: 470 16:22:47 -41.943020 0.062784 BFGS: 471 16:22:47 -41.943087 0.059529 BFGS: 472 16:22:47 -41.943149 0.054462 BFGS: 473 16:22:47 -41.943209 0.051140 BFGS: 474 16:22:47 -41.943265 0.046023 BFGS: 475 16:22:47 -41.943317 0.043010 BFGS: 476 16:22:48 -41.943365 0.037628 BFGS: 477 16:22:48 -41.943410 0.035605 BFGS: 478 16:22:48 -41.943451 0.029652 BFGS: 479 16:22:48 -41.943487 0.029106 BFGS: 480 16:22:48 -41.943523 0.023307 BFGS: 481 16:22:48 -41.943552 0.023057 BFGS: 482 16:22:48 -41.943583 0.017949 BFGS: 483 16:22:48 -41.943609 0.018655 BFGS: 484 16:22:48 -41.943637 0.012826 BFGS: 485 16:22:48 -41.943658 0.024055 BFGS: 486 16:22:48 -41.943681 0.022757 BFGS: 487 16:22:48 -41.943711 0.010138 BFGS: 488 16:22:48 -41.943731 0.016552 BFGS: 489 16:22:48 -41.943741 0.023305 BFGS: 490 16:22:48 -41.943753 0.012630 BFGS: 491 16:22:48 -41.943753 0.006744 BFGS: 492 16:22:48 -41.943756 0.005460 BFGS: 493 16:22:48 -41.943756 0.003338 BFGS: 494 16:22:48 -41.943757 0.002171 BFGS: 495 16:22:48 -41.943757 0.001521 BFGS: 496 16:22:48 -41.943757 0.001923 BFGS: 497 16:22:48 -41.943757 0.001964 BFGS: 498 16:22:48 -41.943758 0.001667 BFGS: 499 16:22:48 -41.943758 0.001114 BFGS: 500 16:22:48 -41.943758 0.000278 BFGS: 501 16:22:49 -41.943759 0.000494 BFGS: 502 16:22:49 -41.943759 0.000423 BFGS: 503 16:22:49 -41.943759 0.000006 BFGS: 504 16:22:49 -41.943759 0.000046 BFGS: 505 16:22:49 -41.943759 0.000014 BFGS: 506 16:22:49 -41.943759 0.000001 BFGS: 507 16:22:49 -41.943759 0.000000 BFGS: 508 16:22:49 -41.943759 0.000000 BFGS: 509 16:22:49 -41.943759 0.000000 Minimization converged after 509 steps. Maximum force component: 3.868050757598794e-09 eV/Angstrom Maximum stress component: 2.2248032638707835e-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 = [[7.27573109e-01 0.00000000e+00 5.89707562e-01] [2.72426891e-01 1.00000000e+00 4.10292438e-01] [2.27573109e-01 5.00000000e-01 5.89707562e-01] [7.72426891e-01 5.00000000e-01 4.10292438e-01] [7.72426890e-01 4.14887310e-18 4.10292434e-01] [2.27573110e-01 1.00000000e+00 5.89707566e-01] [2.72426890e-01 5.00000000e-01 4.10292434e-01] [7.27573110e-01 5.00000000e-01 5.89707566e-01] [9.77573109e-01 7.50000000e-01 8.97075625e-02] [2.24268911e-02 7.50000000e-01 9.10292437e-01] [4.77573109e-01 2.50000000e-01 8.97075625e-02] [5.22426891e-01 2.50000000e-01 9.10292437e-01] [2.24268911e-02 2.50000000e-01 9.10292437e-01] [9.77573109e-01 2.50000000e-01 8.97075625e-02] [5.22426891e-01 7.50000000e-01 9.10292437e-01] [4.77573109e-01 7.50000000e-01 8.97075625e-02]] cellpar = Cell([[13.816007935988893, -6.621427543474431e-16, 2.225182086318012], [4.791376926006004e-16, 9.05388617425692, 7.873509558165e-16], [-1.9536265311432282, 8.276594031381996e-16, 4.964726249769839]]) forces = [[ 3.08258305e-10 -6.87052110e-26 -3.38245935e-10] [-3.08258305e-10 6.87052110e-26 3.38245935e-10] [ 3.08258305e-10 -6.87052110e-26 -3.38245935e-10] [-3.08258305e-10 6.87052110e-26 3.38245935e-10] [ 2.77818680e-10 1.30743248e-25 1.08085423e-09] [-2.77818680e-10 -1.30743248e-25 -1.08085423e-09] [ 2.77818680e-10 1.30743248e-25 1.08085423e-09] [-2.77818680e-10 -1.30743248e-25 -1.08085423e-09] [-3.86805076e-09 1.18162175e-10 3.38369127e-09] [ 3.86805076e-09 1.18162175e-10 -3.38369127e-09] [-3.86805076e-09 1.18162175e-10 3.38369127e-09] [ 3.86805076e-09 1.18162175e-10 -3.38369127e-09] [ 3.86805076e-09 -1.18162175e-10 -3.38369127e-09] [-3.86805076e-09 -1.18162175e-10 3.38369127e-09] [ 3.86805076e-09 -1.18162175e-10 -3.38369127e-09] [-3.86805076e-09 -1.18162175e-10 3.38369127e-09]] stress = [-2.00366827e-12 3.76265863e-12 -2.22480326e-11 -9.30800831e-28 1.09558005e-11 7.78233910e-29] energy per atom = -2.512832616964186 =============================================== 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.