element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 15:37:24 -357.612523 26.858911 BFGS: 1 15:37:25 -404.888562 10.840118 BFGS: 2 15:37:26 -367.570140 75.817690 BFGS: 3 15:37:26 -398.878063 163.553062 BFGS: 4 15:37:26 -381.344798 116.391837 BFGS: 5 15:37:27 -410.173408 16.591212 BFGS: 6 15:37:27 -413.619337 14.175723 BFGS: 7 15:37:29 -417.010793 12.105608 BFGS: 8 15:37:30 -420.319940 10.120824 BFGS: 9 15:37:30 -423.268811 11.172151 BFGS: 10 15:37:31 -425.755387 12.288819 BFGS: 11 15:37:31 -427.938595 10.666437 BFGS: 12 15:37:32 -429.782482 8.680236 BFGS: 13 15:37:32 -431.395446 5.027155 BFGS: 14 15:37:33 -432.518326 6.339329 BFGS: 15 15:37:33 -433.660478 5.795544 BFGS: 16 15:37:34 -434.803625 5.871544 BFGS: 17 15:37:35 -435.981973 4.896700 BFGS: 18 15:37:35 -437.159665 5.928343 BFGS: 19 15:37:36 -438.362067 6.779944 BFGS: 20 15:37:37 -439.571026 8.148842 BFGS: 21 15:37:37 -440.804113 9.084152 BFGS: 22 15:37:38 -442.046140 10.384952 BFGS: 23 15:37:38 -443.299044 10.987033 BFGS: 24 15:37:38 -444.548050 12.124667 BFGS: 25 15:37:39 -445.784480 12.331443 BFGS: 26 15:37:39 -446.990916 13.229031 BFGS: 27 15:37:39 -448.157932 12.984912 BFGS: 28 15:37:40 -449.260573 13.641295 BFGS: 29 15:37:41 -450.286803 12.844582 BFGS: 30 15:37:41 -451.222043 13.140460 BFGS: 31 15:37:41 -452.063805 11.602458 BFGS: 32 15:37:42 -452.800856 11.513759 BFGS: 33 15:37:43 -453.432145 9.804481 BFGS: 34 15:37:43 -453.954030 9.432455 BFGS: 35 15:37:43 -454.396562 8.616753 BFGS: 36 15:37:44 -454.752224 8.389594 BFGS: 37 15:37:44 -455.098712 6.010403 BFGS: 38 15:37:45 -455.491549 3.013207 BFGS: 39 15:37:45 -455.702937 2.655427 BFGS: 40 15:37:45 -455.866831 2.872647 BFGS: 41 15:37:46 -456.004403 2.884333 BFGS: 42 15:37:46 -456.124155 2.852240 BFGS: 43 15:37:47 -456.229205 2.666469 BFGS: 44 15:37:47 -456.325049 2.454994 BFGS: 45 15:37:47 -456.414407 2.219875 BFGS: 46 15:37:48 -456.500214 2.004272 BFGS: 47 15:37:48 -456.588559 2.196274 BFGS: 48 15:37:48 -456.679033 2.620672 BFGS: 49 15:37:49 -456.771317 2.990599 BFGS: 50 15:37:49 -456.864932 3.305755 BFGS: 51 15:37:50 -456.959576 3.565384 BFGS: 52 15:37:50 -457.054946 3.771077 BFGS: 53 15:37:50 -457.150844 3.924189 BFGS: 54 15:37:51 -457.247110 4.026358 BFGS: 55 15:37:51 -457.343639 4.078845 BFGS: 56 15:37:52 -457.440364 4.081926 BFGS: 57 15:37:52 -457.537266 4.034699 BFGS: 58 15:37:52 -457.634332 3.934985 BFGS: 59 15:37:53 -457.732030 3.777859 BFGS: 60 15:37:53 -457.830082 3.515035 BFGS: 61 15:37:54 -457.928971 3.098866 BFGS: 62 15:37:54 -458.029534 2.541958 BFGS: 63 15:37:54 -458.131450 2.182775 BFGS: 64 15:37:55 -458.234239 2.334303 BFGS: 65 15:37:55 -458.349572 2.539866 BFGS: 66 15:37:56 -458.467151 3.391638 BFGS: 67 15:37:56 -458.592007 4.272787 BFGS: 68 15:37:57 -458.714854 5.099181 BFGS: 69 15:37:57 -458.877040 5.852905 BFGS: 70 15:37:58 -459.056470 7.443011 BFGS: 71 15:37:58 -459.207100 11.187437 BFGS: 72 15:37:59 -459.331228 9.156055 BFGS: 73 15:37:59 -459.504112 5.814388 BFGS: 74 15:38:00 -459.693779 4.093467 BFGS: 75 15:38:00 -459.841538 3.051299 BFGS: 76 15:38:01 -459.946440 2.317079 BFGS: 77 15:38:01 -460.009881 2.223022 BFGS: 78 15:38:01 -460.079368 2.762943 BFGS: 79 15:38:01 -460.151511 4.199520 BFGS: 80 15:38:01 -460.211021 5.278451 BFGS: 81 15:38:02 -460.281613 5.384980 BFGS: 82 15:38:02 -460.347538 4.613221 BFGS: 83 15:38:02 -460.398884 3.847981 BFGS: 84 15:38:03 -460.451924 2.976014 BFGS: 85 15:38:03 -460.489259 2.553978 BFGS: 86 15:38:04 -460.532193 2.371422 BFGS: 87 15:38:04 -460.567233 2.508875 BFGS: 88 15:38:05 -460.594344 2.844453 BFGS: 89 15:38:06 -460.620672 3.185093 BFGS: 90 15:38:06 -460.646195 3.351705 BFGS: 91 15:38:07 -460.668129 3.258862 BFGS: 92 15:38:08 -460.682938 2.972324 BFGS: 93 15:38:08 -460.694349 2.596778 BFGS: 94 15:38:09 -460.707743 2.060924 BFGS: 95 15:38:09 -460.724488 1.339558 BFGS: 96 15:38:10 -460.740760 0.670835 BFGS: 97 15:38:10 -460.751791 0.338007 BFGS: 98 15:38:11 -460.759109 0.256012 BFGS: 99 15:38:12 -460.765773 0.282188 BFGS: 100 15:38:12 -460.772659 0.328200 BFGS: 101 15:38:13 -460.779120 0.377915 BFGS: 102 15:38:13 -460.783379 0.433880 BFGS: 103 15:38:14 -460.785555 0.424490 BFGS: 104 15:38:14 -460.786876 0.332983 BFGS: 105 15:38:14 -460.788232 0.168808 BFGS: 106 15:38:15 -460.790066 0.136036 BFGS: 107 15:38:15 -460.792264 0.421447 BFGS: 108 15:38:15 -460.794240 0.582601 BFGS: 109 15:38:16 -460.795644 0.590984 BFGS: 110 15:38:16 -460.796828 0.450946 BFGS: 111 15:38:16 -460.797901 0.225002 BFGS: 112 15:38:16 -460.798564 0.244622 BFGS: 113 15:38:17 -460.798897 0.294527 BFGS: 114 15:38:17 -460.799006 0.379250 BFGS: 115 15:38:17 -460.798864 0.344151 BFGS: 116 15:38:18 -460.798409 0.244366 BFGS: 117 15:38:18 -460.798199 0.076520 BFGS: 118 15:38:18 -460.798206 0.047166 BFGS: 119 15:38:19 -460.798235 0.036683 BFGS: 120 15:38:19 -460.798188 0.041993 BFGS: 121 15:38:20 -460.798072 0.041571 BFGS: 122 15:38:20 -460.798006 0.035938 BFGS: 123 15:38:20 -460.797998 0.032561 BFGS: 124 15:38:21 -460.798016 0.030298 BFGS: 125 15:38:21 -460.798043 0.026038 BFGS: 126 15:38:21 -460.798057 0.019725 BFGS: 127 15:38:22 -460.798045 0.009487 BFGS: 128 15:38:22 -460.798015 0.008311 BFGS: 129 15:38:23 -460.797990 0.008219 BFGS: 130 15:38:23 -460.797982 0.007984 BFGS: 131 15:38:23 -460.797980 0.007718 BFGS: 132 15:38:23 -460.797986 0.007579 BFGS: 133 15:38:23 -460.798022 0.007300 BFGS: 134 15:38:24 -460.798047 0.007245 BFGS: 135 15:38:24 -460.798089 0.007246 BFGS: 136 15:38:25 -460.798150 0.012972 BFGS: 137 15:38:25 -460.798253 0.024822 BFGS: 138 15:38:25 -460.798425 0.044261 BFGS: 139 15:38:26 -460.798724 0.075928 BFGS: 140 15:38:26 -460.799255 0.127020 BFGS: 141 15:38:26 -460.800106 0.197206 BFGS: 142 15:38:26 -460.800789 0.241609 BFGS: 143 15:38:26 -460.801405 0.272716 BFGS: 144 15:38:26 -460.801990 0.296126 BFGS: 145 15:38:26 -460.802558 0.314567 BFGS: 146 15:38:27 -460.803114 0.329528 BFGS: 147 15:38:27 -460.803663 0.341905 BFGS: 148 15:38:27 -460.804206 0.352276 BFGS: 149 15:38:27 -460.804744 0.361042 BFGS: 150 15:38:28 -460.805278 0.368489 BFGS: 151 15:38:28 -460.805809 0.374832 BFGS: 152 15:38:28 -460.806336 0.380237 BFGS: 153 15:38:29 -460.806860 0.384834 BFGS: 154 15:38:29 -460.807381 0.388726 BFGS: 155 15:38:29 -460.807898 0.391996 BFGS: 156 15:38:29 -460.808413 0.394714 BFGS: 157 15:38:29 -460.808925 0.396935 BFGS: 158 15:38:29 -460.809433 0.398707 BFGS: 159 15:38:29 -460.809938 0.400067 BFGS: 160 15:38:29 -460.810440 0.401049 BFGS: 161 15:38:29 -460.810939 0.401679 BFGS: 162 15:38:29 -460.811435 0.401980 BFGS: 163 15:38:29 -460.811927 0.401972 BFGS: 164 15:38:29 -460.812416 0.401671 BFGS: 165 15:38:29 -460.812901 0.401091 BFGS: 166 15:38:29 -460.813383 0.400244 BFGS: 167 15:38:30 -460.813861 0.399140 BFGS: 168 15:38:30 -460.814335 0.397789 BFGS: 169 15:38:30 -460.814806 0.396199 BFGS: 170 15:38:30 -460.815272 0.394377 BFGS: 171 15:38:30 -460.815735 0.392330 BFGS: 172 15:38:30 -460.816194 0.390065 BFGS: 173 15:38:30 -460.816648 0.387588 BFGS: 174 15:38:30 -460.817099 0.384902 BFGS: 175 15:38:30 -460.817545 0.382024 BFGS: 176 15:38:30 -460.817987 0.378924 BFGS: 177 15:38:30 -460.818425 0.375720 BFGS: 178 15:38:30 -460.818857 0.372054 BFGS: 179 15:38:30 -460.819290 0.369189 BFGS: 180 15:38:30 -460.819705 0.364343 BFGS: 181 15:38:30 -460.820128 0.361593 BFGS: 182 15:38:30 -460.820541 0.357376 BFGS: 183 15:38:30 -460.820952 0.353210 BFGS: 184 15:38:30 -460.821358 0.348682 BFGS: 185 15:38:31 -460.821759 0.344003 BFGS: 186 15:38:31 -460.822155 0.339111 BFGS: 187 15:38:31 -460.822546 0.334058 BFGS: 188 15:38:31 -460.822932 0.328834 BFGS: 189 15:38:31 -460.823313 0.323462 BFGS: 190 15:38:31 -460.823690 0.317946 BFGS: 191 15:38:31 -460.824061 0.312300 BFGS: 192 15:38:31 -460.824428 0.306533 BFGS: 193 15:38:31 -460.824790 0.300655 BFGS: 194 15:38:31 -460.825146 0.294675 BFGS: 195 15:38:31 -460.825498 0.288604 BFGS: 196 15:38:31 -460.825844 0.282450 BFGS: 197 15:38:31 -460.826186 0.276223 BFGS: 198 15:38:31 -460.826522 0.269929 BFGS: 199 15:38:31 -460.826854 0.263581 BFGS: 200 15:38:32 -460.827181 0.257183 BFGS: 201 15:38:32 -460.827503 0.250747 BFGS: 202 15:38:32 -460.827820 0.244274 BFGS: 203 15:38:32 -460.828133 0.237784 BFGS: 204 15:38:32 -460.828440 0.231262 BFGS: 205 15:38:32 -460.828744 0.224754 BFGS: 206 15:38:32 -460.829042 0.218197 BFGS: 207 15:38:32 -460.829336 0.211725 BFGS: 208 15:38:32 -460.829625 0.205106 BFGS: 209 15:38:32 -460.829912 0.198826 BFGS: 210 15:38:33 -460.830189 0.217771 BFGS: 211 15:38:33 -460.830469 0.197775 BFGS: 212 15:38:33 -460.830738 0.221942 BFGS: 213 15:38:33 -460.831007 0.217530 BFGS: 214 15:38:33 -460.831269 0.227746 BFGS: 215 15:38:33 -460.831530 0.230166 BFGS: 216 15:38:33 -460.831785 0.236520 BFGS: 217 15:38:33 -460.832037 0.240277 BFGS: 218 15:38:33 -460.832286 0.245341 BFGS: 219 15:38:33 -460.832531 0.249212 BFGS: 220 15:38:33 -460.832772 0.253613 BFGS: 221 15:38:33 -460.833010 0.257285 BFGS: 222 15:38:33 -460.833245 0.261219 BFGS: 223 15:38:33 -460.833477 0.264595 BFGS: 224 15:38:33 -460.833706 0.268146 BFGS: 225 15:38:34 -460.833932 0.271189 BFGS: 226 15:38:34 -460.834154 0.274407 BFGS: 227 15:38:34 -460.834375 0.277093 BFGS: 228 15:38:34 -460.834592 0.280031 BFGS: 229 15:38:34 -460.834807 0.282319 BFGS: 230 15:38:34 -460.835020 0.285064 BFGS: 231 15:38:34 -460.835231 0.286855 BFGS: 232 15:38:34 -460.835439 0.289589 BFGS: 233 15:38:34 -460.835645 0.290614 BFGS: 234 15:38:34 -460.835849 0.293827 BFGS: 235 15:38:34 -460.836051 0.293278 BFGS: 236 15:38:34 -460.836251 0.298452 BFGS: 237 15:38:34 -460.836450 0.293827 BFGS: 238 15:38:34 -460.836646 0.305301 BFGS: 239 15:38:35 -460.836843 0.291839 BFGS: 240 15:38:35 -460.837034 0.311531 BFGS: 241 15:38:35 -460.837227 0.299505 BFGS: 242 15:38:35 -460.837416 0.311303 BFGS: 243 15:38:35 -460.837606 0.307745 BFGS: 244 15:38:35 -460.837793 0.313289 BFGS: 245 15:38:35 -460.837980 0.312844 BFGS: 246 15:38:35 -460.838166 0.315988 BFGS: 247 15:38:35 -460.838351 0.316336 BFGS: 248 15:38:35 -460.838534 0.318390 BFGS: 249 15:38:35 -460.838718 0.318803 BFGS: 250 15:38:35 -460.838900 0.320216 BFGS: 251 15:38:35 -460.839082 0.320443 BFGS: 252 15:38:35 -460.839264 0.321409 BFGS: 253 15:38:35 -460.839444 0.321343 BFGS: 254 15:38:35 -460.839625 0.321976 BFGS: 255 15:38:35 -460.839805 0.321545 BFGS: 256 15:38:35 -460.839984 0.321954 BFGS: 257 15:38:35 -460.840164 0.321065 BFGS: 258 15:38:35 -460.840343 0.321415 BFGS: 259 15:38:36 -460.840522 0.319872 BFGS: 260 15:38:36 -460.840700 0.320506 BFGS: 261 15:38:36 -460.840879 0.317825 BFGS: 262 15:38:36 -460.841057 0.319585 BFGS: 263 15:38:36 -460.841236 0.314508 BFGS: 264 15:38:36 -460.841412 0.319528 BFGS: 265 15:38:36 -460.841592 0.309532 BFGS: 266 15:38:36 -460.841767 0.320523 BFGS: 267 15:38:36 -460.841947 0.307617 BFGS: 268 15:38:36 -460.842121 0.317888 BFGS: 269 15:38:36 -460.842300 0.310293 BFGS: 270 15:38:36 -460.842475 0.314877 BFGS: 271 15:38:36 -460.842653 0.311102 BFGS: 272 15:38:36 -460.842829 0.312693 BFGS: 273 15:38:36 -460.843006 0.310222 BFGS: 274 15:38:36 -460.843182 0.310433 BFGS: 275 15:38:36 -460.843359 0.308253 BFGS: 276 15:38:36 -460.843535 0.307718 BFGS: 277 15:38:37 -460.843712 0.305445 BFGS: 278 15:38:37 -460.843888 0.304448 BFGS: 279 15:38:37 -460.844065 0.301903 BFGS: 280 15:38:37 -460.844241 0.300624 BFGS: 281 15:38:37 -460.844417 0.297669 BFGS: 282 15:38:37 -460.844593 0.296303 BFGS: 283 15:38:37 -460.844769 0.292736 BFGS: 284 15:38:37 -460.844945 0.291626 BFGS: 285 15:38:37 -460.845121 0.287001 BFGS: 286 15:38:37 -460.845295 0.286917 BFGS: 287 15:38:37 -460.845471 0.280174 BFGS: 288 15:38:37 -460.845644 0.282888 BFGS: 289 15:38:37 -460.845820 0.272247 BFGS: 290 15:38:37 -460.845990 0.279496 BFGS: 291 15:38:37 -460.846165 0.267145 BFGS: 292 15:38:37 -460.846334 0.273648 BFGS: 293 15:38:37 -460.846507 0.265263 BFGS: 294 15:38:37 -460.846675 0.267498 BFGS: 295 15:38:37 -460.846845 0.262010 BFGS: 296 15:38:37 -460.847013 0.261791 BFGS: 297 15:38:38 -460.847181 0.257329 BFGS: 298 15:38:38 -460.847348 0.255905 BFGS: 299 15:38:38 -460.847514 0.251630 BFGS: 300 15:38:38 -460.847678 0.249571 BFGS: 301 15:38:38 -460.847843 0.245106 BFGS: 302 15:38:38 -460.848005 0.242746 BFGS: 303 15:38:38 -460.848167 0.237832 BFGS: 304 15:38:38 -460.848326 0.235515 BFGS: 305 15:38:38 -460.848486 0.229789 BFGS: 306 15:38:39 -460.848642 0.228115 BFGS: 307 15:38:39 -460.848799 0.220811 BFGS: 308 15:38:39 -460.848952 0.221103 BFGS: 309 15:38:39 -460.849106 0.210663 BFGS: 310 15:38:39 -460.849254 0.215128 BFGS: 311 15:38:39 -460.849406 0.201256 BFGS: 312 15:38:39 -460.849549 0.208067 BFGS: 313 15:38:39 -460.849696 0.196437 BFGS: 314 15:38:39 -460.849837 0.199563 BFGS: 315 15:38:39 -460.849978 0.191538 BFGS: 316 15:38:39 -460.850115 0.191565 BFGS: 317 15:38:39 -460.850252 0.185072 BFGS: 318 15:38:39 -460.850385 0.183588 BFGS: 319 15:38:40 -460.850517 0.177411 BFGS: 320 15:38:40 -460.850645 0.175279 BFGS: 321 15:38:40 -460.850772 0.168800 BFGS: 322 15:38:40 -460.850895 0.166630 BFGS: 323 15:38:40 -460.851017 0.159309 BFGS: 324 15:38:40 -460.851135 0.157897 BFGS: 325 15:38:40 -460.851251 0.148839 BFGS: 326 15:38:40 -460.851363 0.149688 BFGS: 327 15:38:40 -460.851474 0.137356 BFGS: 328 15:38:40 -460.851579 0.142507 BFGS: 329 15:38:40 -460.851685 0.127398 BFGS: 330 15:38:40 -460.851783 0.134037 BFGS: 331 15:38:40 -460.851883 0.122049 BFGS: 332 15:38:40 -460.851976 0.124458 BFGS: 333 15:38:40 -460.852068 0.116253 BFGS: 334 15:38:40 -460.852156 0.115318 BFGS: 335 15:38:40 -460.852242 0.108829 BFGS: 336 15:38:40 -460.852324 0.106042 BFGS: 337 15:38:40 -460.852403 0.100262 BFGS: 338 15:38:40 -460.852479 0.096331 BFGS: 339 15:38:40 -460.852551 0.090912 BFGS: 340 15:38:40 -460.852621 0.086273 BFGS: 341 15:38:40 -460.852687 0.080881 BFGS: 342 15:38:40 -460.852751 0.076341 BFGS: 343 15:38:41 -460.852810 0.069803 BFGS: 344 15:38:41 -460.852868 0.067553 BFGS: 345 15:38:41 -460.852923 0.056722 BFGS: 346 15:38:41 -460.852973 0.062154 BFGS: 347 15:38:41 -460.853024 0.042950 BFGS: 348 15:38:41 -460.853066 0.057113 BFGS: 349 15:38:41 -460.853111 0.044069 BFGS: 350 15:38:41 -460.853149 0.047594 BFGS: 351 15:38:41 -460.853188 0.047057 BFGS: 352 15:38:41 -460.853222 0.047129 BFGS: 353 15:38:41 -460.853255 0.049476 BFGS: 354 15:38:41 -460.853285 0.049552 BFGS: 355 15:38:41 -460.853314 0.051480 BFGS: 356 15:38:41 -460.853340 0.051257 BFGS: 357 15:38:41 -460.853365 0.053175 BFGS: 358 15:38:41 -460.853388 0.052089 BFGS: 359 15:38:42 -460.853410 0.054982 BFGS: 360 15:38:42 -460.853429 0.052019 BFGS: 361 15:38:42 -460.853448 0.056389 BFGS: 362 15:38:42 -460.853464 0.055087 BFGS: 363 15:38:42 -460.853480 0.056409 BFGS: 364 15:38:42 -460.853495 0.056387 BFGS: 365 15:38:42 -460.853508 0.056220 BFGS: 366 15:38:42 -460.853521 0.056097 BFGS: 367 15:38:42 -460.853531 0.055225 BFGS: 368 15:38:42 -460.853542 0.054640 BFGS: 369 15:38:42 -460.853551 0.053420 BFGS: 370 15:38:42 -460.853560 0.052075 BFGS: 371 15:38:42 -460.853567 0.051123 BFGS: 372 15:38:42 -460.853574 0.048361 BFGS: 373 15:38:42 -460.853579 0.048488 BFGS: 374 15:38:42 -460.853583 0.044746 BFGS: 375 15:38:42 -460.853587 0.044613 BFGS: 376 15:38:42 -460.853589 0.040663 BFGS: 377 15:38:42 -460.853591 0.039939 BFGS: 378 15:38:42 -460.853590 0.035484 BFGS: 379 15:38:43 -460.853590 0.034476 BFGS: 380 15:38:43 -460.853586 0.029163 BFGS: 381 15:38:43 -460.853583 0.028203 BFGS: 382 15:38:43 -460.853576 0.021994 BFGS: 383 15:38:43 -460.853568 0.020421 BFGS: 384 15:38:43 -460.853558 0.018851 BFGS: 385 15:38:43 -460.853544 0.009874 BFGS: 386 15:38:43 -460.853534 0.023321 BFGS: 387 15:38:43 -460.853530 0.012158 BFGS: 388 15:38:43 -460.853531 0.002568 BFGS: 389 15:38:43 -460.853543 0.023639 BFGS: 390 15:38:43 -460.853558 0.023326 BFGS: 391 15:38:43 -460.853562 0.013497 BFGS: 392 15:38:43 -460.853566 0.001685 BFGS: 393 15:38:43 -460.853565 0.000477 BFGS: 394 15:38:43 -460.853564 0.000147 BFGS: 395 15:38:43 -460.853562 0.000271 BFGS: 396 15:38:43 -460.853561 0.000086 BFGS: 397 15:38:44 -460.853561 0.000009 BFGS: 398 15:38:44 -460.853561 0.000004 BFGS: 399 15:38:44 -460.853561 0.000001 BFGS: 400 15:38:44 -460.853561 0.000000 BFGS: 401 15:38:44 -460.853561 0.000000 BFGS: 402 15:38:44 -460.853561 0.000000 BFGS: 403 15:38:44 -460.853561 0.000000 Minimization converged after 403 steps. Maximum force component: 3.6692155168751654e-09 eV/Angstrom Maximum stress component: 1.1552101385001307e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.74024826e-02 4.70719872e-01 7.15740375e-01] [5.29280128e-01 5.96682611e-01 3.82407042e-01] [4.03317389e-01 9.32597517e-01 4.90737088e-02] [9.32597517e-01 5.29280128e-01 7.15740375e-01] [4.70719872e-01 4.03317389e-01 3.82407042e-01] [5.96682611e-01 6.74024826e-02 4.90737088e-02] [4.70719872e-01 6.74024826e-02 9.50926291e-01] [5.96682611e-01 5.29280128e-01 2.84259625e-01] [9.32597517e-01 4.03317389e-01 6.17592958e-01] [5.29280128e-01 9.32597517e-01 9.50926291e-01] [4.03317389e-01 4.70719872e-01 2.84259625e-01] [6.74024826e-02 5.96682611e-01 6.17592958e-01] [1.85261130e-01 6.43287084e-01 7.36341563e-01] [3.56712916e-01 5.41974046e-01 4.03008230e-01] [4.58025954e-01 8.14738870e-01 6.96748963e-02] [8.14738870e-01 3.56712916e-01 7.36341563e-01] [6.43287084e-01 4.58025954e-01 4.03008230e-01] [5.41974046e-01 1.85261130e-01 6.96748963e-02] [6.43287084e-01 1.85261130e-01 9.30325104e-01] [5.41974046e-01 3.56712916e-01 2.63658437e-01] [8.14738870e-01 4.58025954e-01 5.96991770e-01] [3.56712916e-01 8.14738870e-01 9.30325104e-01] [4.58025954e-01 6.43287084e-01 2.63658437e-01] [1.85261130e-01 5.41974046e-01 5.96991770e-01] [9.33808767e-01 2.97818618e-01 7.31073356e-01] [7.02181382e-01 6.35990149e-01 3.97740023e-01] [3.64009851e-01 6.61912331e-02 6.44066892e-02] [6.61912331e-02 7.02181382e-01 7.31073356e-01] [2.97818618e-01 3.64009851e-01 3.97740023e-01] [6.35990149e-01 9.33808767e-01 6.44066892e-02] [2.97818618e-01 9.33808767e-01 9.35593311e-01] [6.35990149e-01 7.02181382e-01 2.68926644e-01] [6.61912331e-02 3.64009851e-01 6.02259977e-01] [7.02181382e-01 6.61912331e-02 9.35593311e-01] [3.64009851e-01 2.97818618e-01 2.68926644e-01] [9.33808767e-01 6.35990149e-01 6.02259977e-01] [1.73051181e-01 7.36520356e-01 8.75412381e-01] [2.63479644e-01 4.36530825e-01 5.42079047e-01] [5.63469175e-01 8.26948819e-01 2.08745714e-01] [8.26948819e-01 2.63479644e-01 8.75412381e-01] [7.36520356e-01 5.63469175e-01 5.42079047e-01] [4.36530825e-01 1.73051181e-01 2.08745714e-01] [7.36520356e-01 1.73051181e-01 7.91254286e-01] [4.36530825e-01 2.63479644e-01 1.24587619e-01] [8.26948819e-01 5.63469175e-01 4.57920953e-01] [2.63479644e-01 8.26948819e-01 7.91254286e-01] [5.63469175e-01 7.36520356e-01 1.24587619e-01] [1.73051181e-01 4.36530825e-01 4.57920953e-01] [3.78194957e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 3.78194957e-01 6.66666667e-01] [6.21805043e-01 6.21805043e-01 3.33333333e-01] [6.21805043e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 6.21805043e-01 6.66666667e-01] [3.78194957e-01 3.78194957e-01 3.33333333e-01] [5.65176172e-01 1.30352344e-01 1.00000000e+00] [8.69647656e-01 4.34823828e-01 6.66666667e-01] [5.65176172e-01 4.34823828e-01 3.33333333e-01] [4.34823828e-01 8.69647656e-01 1.00000000e+00] [1.30352344e-01 5.65176172e-01 6.66666667e-01] [4.34823828e-01 5.65176172e-01 3.33333333e-01] [1.56876746e-01 7.12919911e-01 7.71499424e-01] [2.87080089e-01 4.43956835e-01 4.38166091e-01] [5.56043165e-01 8.43123254e-01 1.04832758e-01] [8.43123254e-01 2.87080089e-01 7.71499424e-01] [7.12919911e-01 5.56043165e-01 4.38166091e-01] [4.43956835e-01 1.56876746e-01 1.04832758e-01] [7.12919911e-01 1.56876746e-01 8.95167242e-01] [4.43956835e-01 2.87080089e-01 2.28500576e-01] [8.43123254e-01 5.56043165e-01 5.61833909e-01] [2.87080089e-01 8.43123254e-01 8.95167242e-01] [5.56043165e-01 7.12919911e-01 2.28500576e-01] [1.56876746e-01 4.43956835e-01 5.61833909e-01]] cellpar = Cell([[17.280890841425084, 3.3169909897900114e-17, -1.957072963610756e-36], [-8.640445420712542, 14.96569046870016, -5.7148683010719523e-36], [-2.709570694631641e-35, 5.059303354828844e-35, 15.627915744465115]]) forces = [[ 4.31686205e-10 -3.17437129e-10 -3.26584644e-10] [ 5.90655153e-11 5.32569784e-10 -3.26584644e-10] [-4.90751720e-10 -2.15132655e-10 -3.26584644e-10] [-4.31686205e-10 3.17437129e-10 -3.26584644e-10] [-5.90655153e-11 -5.32569784e-10 -3.26584644e-10] [ 4.90751720e-10 2.15132655e-10 -3.26584644e-10] [-4.90751720e-10 2.15132655e-10 3.26584644e-10] [ 4.31686205e-10 3.17437129e-10 3.26584644e-10] [ 5.90655153e-11 -5.32569784e-10 3.26584644e-10] [ 4.90751720e-10 -2.15132655e-10 3.26584644e-10] [-4.31686205e-10 -3.17437129e-10 3.26584644e-10] [-5.90655153e-11 5.32569784e-10 3.26584644e-10] [-2.61209316e-10 7.29419209e-10 -3.61095553e-10] [-5.01090907e-10 -5.90923508e-10 -3.61095553e-10] [ 7.62300223e-10 -1.38495701e-10 -3.61095553e-10] [ 2.61209316e-10 -7.29419209e-10 -3.61095553e-10] [ 5.01090907e-10 5.90923508e-10 -3.61095553e-10] [-7.62300223e-10 1.38495701e-10 -3.61095553e-10] [ 7.62300223e-10 1.38495701e-10 3.61095553e-10] [-2.61209316e-10 -7.29419209e-10 3.61095553e-10] [-5.01090907e-10 5.90923508e-10 3.61095553e-10] [-7.62300223e-10 -1.38495701e-10 3.61095553e-10] [ 2.61209316e-10 7.29419209e-10 3.61095553e-10] [ 5.01090907e-10 -5.90923508e-10 3.61095553e-10] [ 2.51195812e-09 3.75772248e-10 -1.11272229e-09] [-1.58140737e-09 1.98753343e-09 -1.11272229e-09] [-9.30550750e-10 -2.36330567e-09 -1.11272229e-09] [-2.51195812e-09 -3.75772248e-10 -1.11272229e-09] [ 1.58140737e-09 -1.98753343e-09 -1.11272229e-09] [ 9.30550750e-10 2.36330567e-09 -1.11272229e-09] [-9.30550750e-10 2.36330567e-09 1.11272229e-09] [ 2.51195812e-09 -3.75772248e-10 1.11272229e-09] [-1.58140737e-09 -1.98753343e-09 1.11272229e-09] [ 9.30550750e-10 -2.36330567e-09 1.11272229e-09] [-2.51195812e-09 3.75772248e-10 1.11272229e-09] [ 1.58140737e-09 1.98753343e-09 1.11272229e-09] [-1.40347167e-10 -8.19157619e-10 1.08047271e-09] [ 7.79584891e-10 2.88034598e-10 1.08047271e-09] [-6.39237725e-10 5.31123021e-10 1.08047271e-09] [ 1.40347167e-10 8.19157619e-10 1.08047271e-09] [-7.79584891e-10 -2.88034598e-10 1.08047271e-09] [ 6.39237725e-10 -5.31123021e-10 1.08047271e-09] [-6.39237725e-10 -5.31123021e-10 -1.08047271e-09] [-1.40347167e-10 8.19157619e-10 -1.08047271e-09] [ 7.79584891e-10 -2.88034598e-10 -1.08047271e-09] [ 6.39237725e-10 5.31123021e-10 -1.08047271e-09] [ 1.40347167e-10 -8.19157619e-10 -1.08047271e-09] [-7.79584891e-10 2.88034598e-10 -1.08047271e-09] [-2.65926111e-09 -6.11176710e-27 8.41608654e-27] [ 1.32963055e-09 -2.30298767e-09 8.79429604e-46] [ 1.32963055e-09 2.30298767e-09 -8.41608654e-27] [ 2.65926111e-09 5.10433473e-27 -4.20804327e-27] [-1.32963055e-09 2.30298767e-09 8.41608654e-27] [-1.32963055e-09 -2.30298767e-09 1.18059278e-45] [-9.31315599e-26 1.32115832e-09 1.26241298e-26] [-1.14415667e-09 -6.60579161e-10 4.25020560e-46] [ 1.14415667e-09 -6.60579161e-10 1.65867475e-46] [ 3.16481839e-25 -1.32115832e-09 -6.31206490e-27] [ 1.14415667e-09 6.60579161e-10 -4.25020560e-46] [-1.14415667e-09 6.60579161e-10 -1.65867475e-46] [-9.95088523e-10 -3.66233051e-09 -3.24639390e-09] [ 3.66921552e-09 9.69393313e-10 -3.24639390e-09] [-2.67412699e-09 2.69293719e-09 -3.24639390e-09] [ 9.95088523e-10 3.66233051e-09 -3.24639390e-09] [-3.66921552e-09 -9.69393313e-10 -3.24639390e-09] [ 2.67412699e-09 -2.69293719e-09 -3.24639390e-09] [-2.67412699e-09 -2.69293719e-09 3.24639390e-09] [-9.95088523e-10 3.66233051e-09 3.24639390e-09] [ 3.66921552e-09 -9.69393313e-10 3.24639390e-09] [ 2.67412699e-09 2.69293719e-09 3.24639390e-09] [ 9.95088523e-10 -3.66233051e-09 3.24639390e-09] [-3.66921552e-09 9.69393313e-10 3.24639390e-09]] stress = [-1.15521014e-11 -1.15521014e-11 -3.78017527e-12 2.87820236e-31 -4.98519272e-31 -3.64823715e-27] energy per atom = -6.304730798667004 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0