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 14:30:37 -357.612523 26.8589 BFGS: 1 14:30:37 -404.888562 10.8401 BFGS: 2 14:30:37 -367.570140 75.8177 BFGS: 3 14:30:37 -398.878063 163.5531 BFGS: 4 14:30:37 -381.344798 116.3918 BFGS: 5 14:30:37 -410.173408 16.5912 BFGS: 6 14:30:38 -413.619337 14.1757 BFGS: 7 14:30:38 -417.010793 12.1056 BFGS: 8 14:30:38 -420.319940 10.1208 BFGS: 9 14:30:38 -423.268811 11.1722 BFGS: 10 14:30:38 -425.755387 12.2888 BFGS: 11 14:30:38 -427.938595 10.6664 BFGS: 12 14:30:38 -429.782482 8.6802 BFGS: 13 14:30:38 -431.395446 5.0272 BFGS: 14 14:30:38 -432.518326 6.3393 BFGS: 15 14:30:38 -433.660478 5.7955 BFGS: 16 14:30:38 -434.803625 5.8715 BFGS: 17 14:30:39 -435.981973 4.8967 BFGS: 18 14:30:39 -437.159665 5.9283 BFGS: 19 14:30:39 -438.362067 6.7799 BFGS: 20 14:30:39 -439.571026 8.1488 BFGS: 21 14:30:39 -440.804113 9.0842 BFGS: 22 14:30:39 -442.046140 10.3850 BFGS: 23 14:30:39 -443.299044 10.9870 BFGS: 24 14:30:39 -444.548050 12.1247 BFGS: 25 14:30:39 -445.784480 12.3314 BFGS: 26 14:30:39 -446.990916 13.2290 BFGS: 27 14:30:39 -448.157932 12.9849 BFGS: 28 14:30:40 -449.260573 13.6413 BFGS: 29 14:30:40 -450.286803 12.8446 BFGS: 30 14:30:40 -451.222043 13.1405 BFGS: 31 14:30:41 -452.063805 11.6025 BFGS: 32 14:30:41 -452.800856 11.5138 BFGS: 33 14:30:42 -453.432145 9.8045 BFGS: 34 14:30:42 -453.954031 9.4325 BFGS: 35 14:30:42 -454.396562 8.6168 BFGS: 36 14:30:43 -454.752224 8.3896 BFGS: 37 14:30:43 -455.098712 6.0104 BFGS: 38 14:30:43 -455.491549 3.0132 BFGS: 39 14:30:43 -455.702937 2.6554 BFGS: 40 14:30:43 -455.866831 2.8726 BFGS: 41 14:30:44 -456.004403 2.8843 BFGS: 42 14:30:44 -456.124155 2.8522 BFGS: 43 14:30:45 -456.229205 2.6665 BFGS: 44 14:30:45 -456.325049 2.4550 BFGS: 45 14:30:45 -456.414407 2.2199 BFGS: 46 14:30:45 -456.500214 2.0043 BFGS: 47 14:30:46 -456.588559 2.1963 BFGS: 48 14:30:46 -456.679033 2.6207 BFGS: 49 14:30:46 -456.771317 2.9906 BFGS: 50 14:30:46 -456.864932 3.3058 BFGS: 51 14:30:46 -456.959576 3.5654 BFGS: 52 14:30:47 -457.054946 3.7711 BFGS: 53 14:30:47 -457.150844 3.9242 BFGS: 54 14:30:48 -457.247110 4.0264 BFGS: 55 14:30:48 -457.343639 4.0788 BFGS: 56 14:30:48 -457.440364 4.0819 BFGS: 57 14:30:49 -457.537266 4.0347 BFGS: 58 14:30:49 -457.634332 3.9350 BFGS: 59 14:30:49 -457.732030 3.7779 BFGS: 60 14:30:49 -457.830082 3.5150 BFGS: 61 14:30:49 -457.928971 3.0989 BFGS: 62 14:30:49 -458.029534 2.5420 BFGS: 63 14:30:50 -458.131450 2.1828 BFGS: 64 14:30:50 -458.234239 2.3343 BFGS: 65 14:30:50 -458.349610 2.5412 BFGS: 66 14:30:50 -458.467500 3.3951 BFGS: 67 14:30:50 -458.592926 4.2815 BFGS: 68 14:30:50 -458.716829 5.1123 BFGS: 69 14:30:50 -458.880698 5.8923 BFGS: 70 14:30:50 -459.062384 7.6785 BFGS: 71 14:30:50 -459.210888 10.6419 BFGS: 72 14:30:51 -459.335748 9.1447 BFGS: 73 14:30:51 -459.506062 5.9456 BFGS: 74 14:30:51 -459.696640 4.2024 BFGS: 75 14:30:51 -459.845803 3.1248 BFGS: 76 14:30:51 -459.952375 2.3581 BFGS: 77 14:30:51 -460.014915 2.2491 BFGS: 78 14:30:51 -460.080450 2.6732 BFGS: 79 14:30:51 -460.159239 4.1060 BFGS: 80 14:30:51 -460.214710 5.0933 BFGS: 81 14:30:51 -460.287245 5.3030 BFGS: 82 14:30:51 -460.353046 4.6346 BFGS: 83 14:30:52 -460.408151 3.8114 BFGS: 84 14:30:52 -460.455756 3.0646 BFGS: 85 14:30:52 -460.496670 2.5367 BFGS: 86 14:30:52 -460.533359 2.3568 BFGS: 87 14:30:52 -460.570626 2.4676 BFGS: 88 14:30:52 -460.596260 2.7648 BFGS: 89 14:30:52 -460.623362 3.1223 BFGS: 90 14:30:52 -460.647536 3.3069 BFGS: 91 14:30:52 -460.668805 3.2457 BFGS: 92 14:30:53 -460.683324 2.9796 BFGS: 93 14:30:53 -460.695240 2.5966 BFGS: 94 14:30:53 -460.708986 2.0542 BFGS: 95 14:30:53 -460.725666 1.3396 BFGS: 96 14:30:53 -460.741148 0.7061 BFGS: 97 14:30:53 -460.751870 0.3894 BFGS: 98 14:30:53 -460.759404 0.2654 BFGS: 99 14:30:53 -460.766124 0.2656 BFGS: 100 14:30:54 -460.772931 0.3822 BFGS: 101 14:30:54 -460.779148 0.3612 BFGS: 102 14:30:54 -460.783309 0.4314 BFGS: 103 14:30:54 -460.785461 0.4075 BFGS: 104 14:30:54 -460.786629 0.3118 BFGS: 105 14:30:54 -460.787929 0.1229 BFGS: 106 14:30:54 -460.789603 0.1924 BFGS: 107 14:30:54 -460.791969 0.4859 BFGS: 108 14:30:54 -460.793997 0.6517 BFGS: 109 14:30:54 -460.795727 0.6105 BFGS: 110 14:30:54 -460.797167 0.4539 BFGS: 111 14:30:55 -460.798320 0.2177 BFGS: 112 14:30:55 -460.798879 0.2655 BFGS: 113 14:30:55 -460.799071 0.2594 BFGS: 114 14:30:55 -460.799036 0.3580 BFGS: 115 14:30:55 -460.798706 0.3554 BFGS: 116 14:30:55 -460.798278 0.2169 BFGS: 117 14:30:56 -460.798168 0.0991 BFGS: 118 14:30:56 -460.798262 0.0547 BFGS: 119 14:30:56 -460.798305 0.0456 BFGS: 120 14:30:56 -460.798292 0.0408 BFGS: 121 14:30:56 -460.798227 0.0386 BFGS: 122 14:30:56 -460.798166 0.0359 BFGS: 123 14:30:56 -460.798134 0.0362 BFGS: 124 14:30:56 -460.798128 0.0326 BFGS: 125 14:30:56 -460.798124 0.0292 BFGS: 126 14:30:56 -460.798118 0.0215 BFGS: 127 14:30:56 -460.798101 0.0136 BFGS: 128 14:30:56 -460.798088 0.0093 BFGS: 129 14:30:57 -460.798088 0.0080 BFGS: 130 14:30:57 -460.798102 0.0079 BFGS: 131 14:30:57 -460.798116 0.0079 BFGS: 132 14:30:57 -460.798137 0.0080 BFGS: 133 14:30:57 -460.798142 0.0079 BFGS: 134 14:30:57 -460.798179 0.0079 BFGS: 135 14:30:57 -460.798219 0.0079 BFGS: 136 14:30:57 -460.798294 0.0127 BFGS: 137 14:30:57 -460.798416 0.0199 BFGS: 138 14:30:57 -460.798635 0.0309 BFGS: 139 14:30:57 -460.799029 0.0478 BFGS: 140 14:30:57 -460.799775 0.0733 BFGS: 141 14:30:57 -460.800430 0.0894 BFGS: 142 14:30:57 -460.801022 0.0996 BFGS: 143 14:30:57 -460.801587 0.1066 BFGS: 144 14:30:58 -460.802139 0.1116 BFGS: 145 14:30:58 -460.802682 0.1151 BFGS: 146 14:30:58 -460.803219 0.1176 BFGS: 147 14:30:58 -460.803752 0.1193 BFGS: 148 14:30:58 -460.804280 0.1203 BFGS: 149 14:30:58 -460.804806 0.1213 BFGS: 150 14:30:58 -460.805328 0.1273 BFGS: 151 14:30:58 -460.805847 0.1331 BFGS: 152 14:30:58 -460.806363 0.1388 BFGS: 153 14:30:58 -460.806875 0.1443 BFGS: 154 14:30:58 -460.807385 0.1496 BFGS: 155 14:30:58 -460.807890 0.1547 BFGS: 156 14:30:58 -460.808393 0.1597 BFGS: 157 14:30:58 -460.808892 0.1646 BFGS: 158 14:30:58 -460.809387 0.1694 BFGS: 159 14:30:58 -460.809878 0.1740 BFGS: 160 14:30:58 -460.810366 0.1785 BFGS: 161 14:30:58 -460.810849 0.1828 BFGS: 162 14:30:58 -460.811329 0.1871 BFGS: 163 14:30:58 -460.811805 0.1912 BFGS: 164 14:30:58 -460.812277 0.1952 BFGS: 165 14:30:58 -460.812745 0.1992 BFGS: 166 14:30:58 -460.813209 0.2030 BFGS: 167 14:30:58 -460.813668 0.2067 BFGS: 168 14:30:59 -460.814124 0.2103 BFGS: 169 14:30:59 -460.814575 0.2138 BFGS: 170 14:30:59 -460.815023 0.2172 BFGS: 171 14:30:59 -460.815466 0.2205 BFGS: 172 14:30:59 -460.815905 0.2238 BFGS: 173 14:30:59 -460.816339 0.2269 BFGS: 174 14:30:59 -460.816770 0.2299 BFGS: 175 14:30:59 -460.817196 0.2328 BFGS: 176 14:30:59 -460.817618 0.2356 BFGS: 177 14:30:59 -460.818036 0.2382 BFGS: 178 14:30:59 -460.818450 0.2411 BFGS: 179 14:30:59 -460.818859 0.2428 BFGS: 180 14:30:59 -460.819265 0.2477 BFGS: 181 14:30:59 -460.819665 0.2422 BFGS: 182 14:30:59 -460.820066 0.2680 BFGS: 183 14:30:59 -460.820452 0.2384 BFGS: 184 14:30:59 -460.820843 0.2609 BFGS: 185 14:30:59 -460.821226 0.2603 BFGS: 186 14:30:59 -460.821606 0.2668 BFGS: 187 14:30:59 -460.821981 0.2704 BFGS: 188 14:30:59 -460.822353 0.2749 BFGS: 189 14:30:59 -460.822721 0.2787 BFGS: 190 14:30:59 -460.823085 0.2825 BFGS: 191 14:30:59 -460.823445 0.2860 BFGS: 192 14:30:59 -460.823801 0.2893 BFGS: 193 14:30:59 -460.824153 0.2925 BFGS: 194 14:30:59 -460.824502 0.2955 BFGS: 195 14:30:59 -460.824846 0.2982 BFGS: 196 14:30:59 -460.825187 0.3009 BFGS: 197 14:30:59 -460.825524 0.3033 BFGS: 198 14:30:59 -460.825857 0.3055 BFGS: 199 14:30:59 -460.826187 0.3076 BFGS: 200 14:30:59 -460.826513 0.3095 BFGS: 201 14:31:00 -460.826836 0.3113 BFGS: 202 14:31:00 -460.827155 0.3128 BFGS: 203 14:31:00 -460.827471 0.3142 BFGS: 204 14:31:00 -460.827783 0.3155 BFGS: 205 14:31:00 -460.828092 0.3166 BFGS: 206 14:31:00 -460.828398 0.3175 BFGS: 207 14:31:00 -460.828701 0.3182 BFGS: 208 14:31:00 -460.829000 0.3189 BFGS: 209 14:31:00 -460.829297 0.3193 BFGS: 210 14:31:00 -460.829591 0.3196 BFGS: 211 14:31:00 -460.829881 0.3197 BFGS: 212 14:31:00 -460.830170 0.3199 BFGS: 213 14:31:00 -460.830455 0.3194 BFGS: 214 14:31:00 -460.830738 0.3198 BFGS: 215 14:31:00 -460.831018 0.3180 BFGS: 216 14:31:00 -460.831296 0.3203 BFGS: 217 14:31:00 -460.831570 0.3136 BFGS: 218 14:31:00 -460.831844 0.3259 BFGS: 219 14:31:00 -460.832112 0.3025 BFGS: 220 14:31:00 -460.832382 0.3290 BFGS: 221 14:31:00 -460.832645 0.3162 BFGS: 222 14:31:00 -460.832908 0.3240 BFGS: 223 14:31:00 -460.833168 0.3216 BFGS: 224 14:31:00 -460.833427 0.3238 BFGS: 225 14:31:00 -460.833684 0.3233 BFGS: 226 14:31:00 -460.833939 0.3239 BFGS: 227 14:31:00 -460.834193 0.3235 BFGS: 228 14:31:00 -460.834445 0.3234 BFGS: 229 14:31:00 -460.834696 0.3227 BFGS: 230 14:31:01 -460.834945 0.3221 BFGS: 231 14:31:01 -460.835192 0.3211 BFGS: 232 14:31:01 -460.835438 0.3201 BFGS: 233 14:31:01 -460.835683 0.3187 BFGS: 234 14:31:01 -460.835927 0.3173 BFGS: 235 14:31:01 -460.836169 0.3157 BFGS: 236 14:31:01 -460.836410 0.3139 BFGS: 237 14:31:01 -460.836649 0.3119 BFGS: 238 14:31:01 -460.836888 0.3099 BFGS: 239 14:31:01 -460.837125 0.3076 BFGS: 240 14:31:01 -460.837361 0.3054 BFGS: 241 14:31:01 -460.837596 0.3028 BFGS: 242 14:31:01 -460.837829 0.3003 BFGS: 243 14:31:01 -460.838062 0.2974 BFGS: 244 14:31:01 -460.838293 0.2948 BFGS: 245 14:31:01 -460.838523 0.2914 BFGS: 246 14:31:01 -460.838752 0.2892 BFGS: 247 14:31:01 -460.838980 0.2848 BFGS: 248 14:31:01 -460.839206 0.2838 BFGS: 249 14:31:01 -460.839431 0.2768 BFGS: 250 14:31:01 -460.839655 0.2804 BFGS: 251 14:31:01 -460.839878 0.2653 BFGS: 252 14:31:01 -460.840098 0.2806 BFGS: 253 14:31:01 -460.840318 0.2613 BFGS: 254 14:31:01 -460.840535 0.2724 BFGS: 255 14:31:01 -460.840751 0.2639 BFGS: 256 14:31:01 -460.840966 0.2664 BFGS: 257 14:31:01 -460.841180 0.2624 BFGS: 258 14:31:01 -460.841392 0.2619 BFGS: 259 14:31:02 -460.841604 0.2590 BFGS: 260 14:31:02 -460.841814 0.2574 BFGS: 261 14:31:02 -460.842022 0.2547 BFGS: 262 14:31:02 -460.842229 0.2526 BFGS: 263 14:31:02 -460.842435 0.2498 BFGS: 264 14:31:02 -460.842640 0.2474 BFGS: 265 14:31:02 -460.842843 0.2444 BFGS: 266 14:31:02 -460.843044 0.2417 BFGS: 267 14:31:02 -460.843245 0.2386 BFGS: 268 14:31:02 -460.843443 0.2358 BFGS: 269 14:31:02 -460.843640 0.2324 BFGS: 270 14:31:02 -460.843835 0.2295 BFGS: 271 14:31:02 -460.844028 0.2259 BFGS: 272 14:31:02 -460.844220 0.2231 BFGS: 273 14:31:02 -460.844410 0.2192 BFGS: 274 14:31:02 -460.844598 0.2167 BFGS: 275 14:31:02 -460.844785 0.2120 BFGS: 276 14:31:02 -460.844969 0.2106 BFGS: 277 14:31:02 -460.845152 0.2039 BFGS: 278 14:31:02 -460.845332 0.2060 BFGS: 279 14:31:02 -460.845511 0.1940 BFGS: 280 14:31:02 -460.845686 0.2039 BFGS: 281 14:31:02 -460.845862 0.1884 BFGS: 282 14:31:02 -460.846033 0.1974 BFGS: 283 14:31:02 -460.846204 0.1891 BFGS: 284 14:31:02 -460.846371 0.1916 BFGS: 285 14:31:02 -460.846538 0.1873 BFGS: 286 14:31:02 -460.846702 0.1871 BFGS: 287 14:31:02 -460.846865 0.1840 BFGS: 288 14:31:02 -460.847026 0.1827 BFGS: 289 14:31:02 -460.847185 0.1799 BFGS: 290 14:31:02 -460.847341 0.1782 BFGS: 291 14:31:02 -460.847496 0.1754 BFGS: 292 14:31:02 -460.847649 0.1733 BFGS: 293 14:31:02 -460.847800 0.1704 BFGS: 294 14:31:02 -460.847949 0.1682 BFGS: 295 14:31:02 -460.848097 0.1651 BFGS: 296 14:31:02 -460.848242 0.1629 BFGS: 297 14:31:02 -460.848385 0.1595 BFGS: 298 14:31:02 -460.848526 0.1576 BFGS: 299 14:31:02 -460.848665 0.1535 BFGS: 300 14:31:03 -460.848802 0.1525 BFGS: 301 14:31:03 -460.848937 0.1469 BFGS: 302 14:31:03 -460.849069 0.1484 BFGS: 303 14:31:03 -460.849201 0.1389 BFGS: 304 14:31:03 -460.849327 0.1464 BFGS: 305 14:31:03 -460.849456 0.1334 BFGS: 306 14:31:03 -460.849578 0.1419 BFGS: 307 14:31:03 -460.849701 0.1339 BFGS: 308 14:31:03 -460.849820 0.1370 BFGS: 309 14:31:03 -460.849939 0.1328 BFGS: 310 14:31:03 -460.850055 0.1333 BFGS: 311 14:31:03 -460.850169 0.1302 BFGS: 312 14:31:03 -460.850281 0.1297 BFGS: 313 14:31:03 -460.850391 0.1268 BFGS: 314 14:31:03 -460.850499 0.1258 BFGS: 315 14:31:03 -460.850606 0.1229 BFGS: 316 14:31:03 -460.850710 0.1217 BFGS: 317 14:31:03 -460.850812 0.1185 BFGS: 318 14:31:03 -460.850913 0.1175 BFGS: 319 14:31:03 -460.851011 0.1137 BFGS: 320 14:31:03 -460.851107 0.1132 BFGS: 321 14:31:03 -460.851202 0.1084 BFGS: 322 14:31:03 -460.851294 0.1094 BFGS: 323 14:31:03 -460.851386 0.1022 BFGS: 324 14:31:03 -460.851473 0.1070 BFGS: 325 14:31:03 -460.851561 0.0956 BFGS: 326 14:31:03 -460.851643 0.1050 BFGS: 327 14:31:03 -460.851727 0.0950 BFGS: 328 14:31:03 -460.851807 0.1004 BFGS: 329 14:31:03 -460.851886 0.0960 BFGS: 330 14:31:03 -460.851963 0.0964 BFGS: 331 14:31:03 -460.852036 0.0954 BFGS: 332 14:31:03 -460.852112 0.0924 BFGS: 333 14:31:03 -460.852180 0.0939 BFGS: 334 14:31:03 -460.852253 0.0883 BFGS: 335 14:31:03 -460.852317 0.0914 BFGS: 336 14:31:03 -460.852386 0.0845 BFGS: 337 14:31:03 -460.852447 0.0873 BFGS: 338 14:31:03 -460.852511 0.0809 BFGS: 339 14:31:03 -460.852570 0.0829 BFGS: 340 14:31:03 -460.852630 0.0765 BFGS: 341 14:31:03 -460.852685 0.0793 BFGS: 342 14:31:04 -460.852741 0.0711 BFGS: 343 14:31:04 -460.852792 0.0772 BFGS: 344 14:31:04 -460.852845 0.0665 BFGS: 345 14:31:04 -460.852893 0.0747 BFGS: 346 14:31:04 -460.852941 0.0674 BFGS: 347 14:31:04 -460.852987 0.0710 BFGS: 348 14:31:04 -460.853031 0.0672 BFGS: 349 14:31:04 -460.853073 0.0681 BFGS: 350 14:31:04 -460.853114 0.0653 BFGS: 351 14:31:04 -460.853153 0.0651 BFGS: 352 14:31:04 -460.853190 0.0623 BFGS: 353 14:31:04 -460.853225 0.0618 BFGS: 354 14:31:04 -460.853259 0.0584 BFGS: 355 14:31:04 -460.853291 0.0584 BFGS: 356 14:31:04 -460.853322 0.0538 BFGS: 357 14:31:04 -460.853351 0.0556 BFGS: 358 14:31:04 -460.853378 0.0480 BFGS: 359 14:31:04 -460.853403 0.0543 BFGS: 360 14:31:04 -460.853428 0.0440 BFGS: 361 14:31:04 -460.853449 0.0517 BFGS: 362 14:31:04 -460.853471 0.0448 BFGS: 363 14:31:04 -460.853489 0.0483 BFGS: 364 14:31:04 -460.853507 0.0439 BFGS: 365 14:31:04 -460.853523 0.0452 BFGS: 366 14:31:04 -460.853538 0.0412 BFGS: 367 14:31:04 -460.853550 0.0418 BFGS: 368 14:31:04 -460.853562 0.0372 BFGS: 369 14:31:04 -460.853571 0.0384 BFGS: 370 14:31:04 -460.853580 0.0318 BFGS: 371 14:31:04 -460.853587 0.0361 BFGS: 372 14:31:04 -460.853592 0.0265 BFGS: 373 14:31:04 -460.853596 0.0335 BFGS: 374 14:31:04 -460.853598 0.0261 BFGS: 375 14:31:04 -460.853599 0.0291 BFGS: 376 14:31:04 -460.853598 0.0232 BFGS: 377 14:31:04 -460.853596 0.0245 BFGS: 378 14:31:04 -460.853593 0.0170 BFGS: 379 14:31:04 -460.853588 0.0204 BFGS: 380 14:31:04 -460.853582 0.0073 BFGS: 381 14:31:04 -460.853574 0.0175 BFGS: 382 14:31:04 -460.853564 0.0013 BFGS: 383 14:31:04 -460.853562 0.0033 BFGS: 384 14:31:05 -460.853560 0.0020 BFGS: 385 14:31:05 -460.853562 0.0007 BFGS: 386 14:31:05 -460.853561 0.0004 BFGS: 387 14:31:05 -460.853562 0.0011 BFGS: 388 14:31:05 -460.853562 0.0016 BFGS: 389 14:31:05 -460.853563 0.0011 BFGS: 390 14:31:05 -460.853563 0.0004 BFGS: 391 14:31:05 -460.853563 0.0002 BFGS: 392 14:31:05 -460.853562 0.0004 BFGS: 393 14:31:05 -460.853561 0.0003 BFGS: 394 14:31:05 -460.853561 0.0001 BFGS: 395 14:31:05 -460.853561 0.0000 BFGS: 396 14:31:05 -460.853561 0.0000 BFGS: 397 14:31:05 -460.853561 0.0000 BFGS: 398 14:31:05 -460.853561 0.0000 BFGS: 399 14:31:05 -460.853561 0.0000 BFGS: 400 14:31:05 -460.853561 0.0000 BFGS: 401 14:31:05 -460.853561 0.0000 Minimization converged after 401 steps. Maximum force component: 8.601103976002283e-09 eV/Angstrom Maximum stress component: 1.5102107671673924e-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] [1.18212098e-15 6.21805043e-01 6.66666667e-01] [3.78194957e-01 3.78194957e-01 3.33333333e-01] [5.65176172e-01 1.30352343e-01 1.00000000e+00] [8.69647657e-01 4.34823828e-01 6.66666667e-01] [5.65176172e-01 4.34823828e-01 3.33333333e-01] [4.34823828e-01 8.69647657e-01 1.00000000e+00] [1.30352343e-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([[17.280890841650578, 6.416129978119699e-18, 8.755273981192249e-36], [-8.640445420825289, 14.965690468895435, 1.5240577945390856e-35], [1.543288528793529e-36, 9.467194936295129e-35, 15.627915744159694]]) forces = [[-1.56208228e-09 8.42929281e-10 -8.32454976e-10] [ 5.10429696e-11 -1.77426758e-09 -8.32454976e-10] [ 1.51103931e-09 9.31338298e-10 -8.32454976e-10] [ 1.56208228e-09 -8.42929281e-10 -8.32454976e-10] [-5.10429696e-11 1.77426758e-09 -8.32454976e-10] [-1.51103931e-09 -9.31338298e-10 -8.32454976e-10] [ 1.51103931e-09 -9.31338298e-10 8.32454976e-10] [-1.56208228e-09 -8.42929281e-10 8.32454976e-10] [ 5.10429696e-11 1.77426758e-09 8.32454976e-10] [-1.51103931e-09 9.31338298e-10 8.32454976e-10] [ 1.56208228e-09 8.42929281e-10 8.32454976e-10] [-5.10429696e-11 -1.77426758e-09 8.32454976e-10] [-1.81851916e-09 -1.54271704e-09 -1.84000219e-09] [ 2.24529172e-09 -8.03525271e-10 -1.84000219e-09] [-4.26772565e-10 2.34624231e-09 -1.84000219e-09] [ 1.81851916e-09 1.54271704e-09 -1.84000219e-09] [-2.24529172e-09 8.03525271e-10 -1.84000219e-09] [ 4.26772565e-10 -2.34624231e-09 -1.84000219e-09] [-4.26772565e-10 -2.34624231e-09 1.84000219e-09] [-1.81851916e-09 1.54271704e-09 1.84000219e-09] [ 2.24529172e-09 8.03525271e-10 1.84000219e-09] [ 4.26772565e-10 2.34624231e-09 1.84000219e-09] [ 1.81851916e-09 -1.54271704e-09 1.84000219e-09] [-2.24529172e-09 -8.03525271e-10 1.84000219e-09] [ 1.37601935e-09 5.09733564e-09 -3.03115039e-09] [-5.10243183e-09 -1.35700011e-09 -3.03115039e-09] [ 3.72641249e-09 -3.74033553e-09 -3.03115039e-09] [-1.37601935e-09 -5.09733564e-09 -3.03115039e-09] [ 5.10243183e-09 1.35700011e-09 -3.03115039e-09] [-3.72641249e-09 3.74033553e-09 -3.03115039e-09] [ 3.72641249e-09 3.74033553e-09 3.03115039e-09] [ 1.37601935e-09 -5.09733564e-09 3.03115039e-09] [-5.10243183e-09 1.35700011e-09 3.03115039e-09] [-3.72641249e-09 -3.74033553e-09 3.03115039e-09] [-1.37601935e-09 5.09733564e-09 3.03115039e-09] [ 5.10243183e-09 -1.35700011e-09 3.03115039e-09] [ 8.24939814e-10 -2.58695742e-10 -6.01482073e-10] [-1.88432822e-10 8.43766707e-10 -6.01482073e-10] [-6.36506992e-10 -5.85070964e-10 -6.01482073e-10] [-8.24939814e-10 2.58695742e-10 -6.01482073e-10] [ 1.88432822e-10 -8.43766707e-10 -6.01482073e-10] [ 6.36506992e-10 5.85070964e-10 -6.01482073e-10] [-6.36506992e-10 5.85070964e-10 6.01482073e-10] [ 8.24939814e-10 2.58695742e-10 6.01482073e-10] [-1.88432822e-10 -8.43766707e-10 6.01482073e-10] [ 6.36506992e-10 -5.85070964e-10 6.01482073e-10] [-8.24939814e-10 -2.58695742e-10 6.01482073e-10] [ 1.88432822e-10 8.43766707e-10 6.01482073e-10] [-8.60110398e-09 -5.20832286e-27 -4.35770485e-45] [ 4.30055199e-09 -7.44877454e-09 -7.58559248e-45] [ 4.30055199e-09 7.44877454e-09 -2.63002704e-27] [ 8.60110398e-09 3.19345811e-27 4.35770485e-45] [-4.30055199e-09 7.44877454e-09 7.58559248e-45] [-4.30055199e-09 -7.44877454e-09 1.05201082e-27] [ 2.56278192e-25 7.71085188e-09 1.01079967e-44] [-6.67779361e-09 -3.85542594e-09 -8.43726794e-45] [ 6.67779361e-09 -3.85542594e-09 -1.67072874e-45] [ 5.70902420e-25 -7.71085188e-09 -1.01079967e-44] [ 6.67779361e-09 3.85542594e-09 8.43726794e-45] [-6.67779361e-09 3.85542594e-09 1.67072874e-45] [ 5.80944196e-09 3.12830587e-09 3.52710932e-09] [-5.61391334e-09 3.46697138e-09 3.52710932e-09] [-1.95528621e-10 -6.59527725e-09 3.52710932e-09] [-5.80944196e-09 -3.12830587e-09 3.52710932e-09] [ 5.61391334e-09 -3.46697138e-09 3.52710932e-09] [ 1.95528621e-10 6.59527725e-09 3.52710932e-09] [-1.95528621e-10 6.59527725e-09 -3.52710932e-09] [ 5.80944196e-09 -3.12830587e-09 -3.52710932e-09] [-5.61391334e-09 -3.46697138e-09 -3.52710932e-09] [ 1.95528621e-10 -6.59527725e-09 -3.52710932e-09] [-5.80944196e-09 3.12830587e-09 -3.52710932e-09] [ 5.61391334e-09 3.46697138e-09 -3.52710932e-09]] stress = [ 2.97841344e-12 2.97841344e-12 1.51021077e-11 1.72692141e-30 -9.97038543e-31 -2.74458725e-28] energy per atom = -6.304730798669587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0