element(s): ['H', 'O', 'Si'] AFLOW prototype label: A2B3C2_hR28_148_cf_2f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4750917', '1.6358027', '0.22918938', '0.32394144', '0.25648521', '0.091036313', '0.88244606', '0.30142078', '0.23113967', '0.54293343', '0.25342622', '0.43540282', '0.80780354', '0.34192885', '0.2340613', '0.74798597'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.22918938] [0.84649602 0.52754313 0.40998919] [0.94292282 0.81556453 0.35849796] [0.75454869 0.69107399 0.49887753] [0. 0. 0.32394144] [0.90060348 0.6933394 0.44132537]] spacegroup = 148 cell = [[9.4751, 0, 0], [-4.73755, 8.2056773033979, 0], [0, 0, 15.4994]] ========================================= Step Time Energy fmax BFGS: 0 13:22:59 -305.032563 24.4488 BFGS: 1 13:23:00 -342.837618 13.0578 BFGS: 2 13:23:00 -358.630638 6.8894 BFGS: 3 13:23:00 -365.054987 3.7670 BFGS: 4 13:23:00 -365.453690 3.6696 BFGS: 5 13:23:00 -366.859033 1.5222 BFGS: 6 13:23:00 -367.040562 0.4218 BFGS: 7 13:23:00 -367.062164 0.1518 BFGS: 8 13:23:01 -367.067434 0.2102 BFGS: 9 13:23:01 -367.071178 0.1260 BFGS: 10 13:23:01 -367.073658 0.0796 BFGS: 11 13:23:01 -367.075127 0.0782 BFGS: 12 13:23:02 -367.078011 0.0594 BFGS: 13 13:23:02 -367.084473 0.1227 BFGS: 14 13:23:03 -367.096780 0.1147 BFGS: 15 13:23:03 -367.101258 0.3762 BFGS: 16 13:23:03 -367.118686 0.1796 BFGS: 17 13:23:03 -367.133023 0.0882 BFGS: 18 13:23:03 -367.166374 0.0907 BFGS: 19 13:23:03 -367.190948 0.3601 BFGS: 20 13:23:03 -367.203321 0.3562 BFGS: 21 13:23:03 -367.229585 0.2848 BFGS: 22 13:23:03 -367.252746 0.2335 BFGS: 23 13:23:03 -367.266740 0.4058 BFGS: 24 13:23:04 -367.278495 0.1832 BFGS: 25 13:23:04 -367.295578 0.1113 BFGS: 26 13:23:04 -367.297243 0.6708 BFGS: 27 13:23:04 -367.323884 0.3219 BFGS: 28 13:23:04 -367.348732 0.2347 BFGS: 29 13:23:04 -367.383876 0.3335 BFGS: 30 13:23:04 -367.408725 0.3545 BFGS: 31 13:23:04 -367.424638 0.3158 BFGS: 32 13:23:05 -367.441103 0.2563 BFGS: 33 13:23:05 -367.463301 0.2123 BFGS: 34 13:23:05 -367.479986 0.1424 BFGS: 35 13:23:05 -367.492905 0.1568 BFGS: 36 13:23:05 -367.510024 0.1720 BFGS: 37 13:23:06 -367.529994 0.1874 BFGS: 38 13:23:06 -367.552243 0.2000 BFGS: 39 13:23:06 -367.576155 0.2114 BFGS: 40 13:23:06 -367.601672 0.2211 BFGS: 41 13:23:06 -367.628347 0.2305 BFGS: 42 13:23:06 -367.656490 0.2379 BFGS: 43 13:23:06 -367.685298 0.2459 BFGS: 44 13:23:06 -367.715971 0.2497 BFGS: 45 13:23:07 -367.745818 0.2582 BFGS: 46 13:23:07 -367.779555 0.2747 BFGS: 47 13:23:07 -367.808795 0.2663 BFGS: 48 13:23:07 -367.843201 0.2666 BFGS: 49 13:23:07 -367.875982 0.2489 BFGS: 50 13:23:07 -367.911066 0.2278 BFGS: 51 13:23:07 -367.956715 0.2645 BFGS: 52 13:23:08 -367.998769 0.2506 BFGS: 53 13:23:08 -368.037971 0.3059 BFGS: 54 13:23:08 -368.075013 0.3655 BFGS: 55 13:23:08 -368.108495 0.4237 BFGS: 56 13:23:08 -368.142460 0.4872 BFGS: 57 13:23:08 -368.174367 0.5304 BFGS: 58 13:23:09 -368.205401 0.5708 BFGS: 59 13:23:09 -368.236063 0.6049 BFGS: 60 13:23:09 -368.266774 0.6332 BFGS: 61 13:23:09 -368.297903 0.6555 BFGS: 62 13:23:09 -368.329553 0.6742 BFGS: 63 13:23:10 -368.362488 0.6931 BFGS: 64 13:23:10 -368.396649 0.7081 BFGS: 65 13:23:10 -368.432215 0.7193 BFGS: 66 13:23:10 -368.469298 0.7273 BFGS: 67 13:23:10 -368.507946 0.7326 BFGS: 68 13:23:10 -368.548154 0.7356 BFGS: 69 13:23:10 -368.589867 0.7369 BFGS: 70 13:23:10 -368.632989 0.7371 BFGS: 71 13:23:11 -368.677406 0.7367 BFGS: 72 13:23:11 -368.722994 0.7364 BFGS: 73 13:23:11 -368.769644 0.7368 BFGS: 74 13:23:11 -368.850807 0.7349 BFGS: 75 13:23:11 -368.909244 0.7470 BFGS: 76 13:23:11 -368.967327 0.7587 BFGS: 77 13:23:11 -369.029899 0.7754 BFGS: 78 13:23:12 -369.103816 0.7995 BFGS: 79 13:23:12 -369.197852 0.8273 BFGS: 80 13:23:12 -369.322741 0.8633 BFGS: 81 13:23:12 -369.491345 0.9151 BFGS: 82 13:23:12 -369.716569 0.9960 BFGS: 83 13:23:12 -370.008213 1.1241 BFGS: 84 13:23:13 -370.368111 1.2776 BFGS: 85 13:23:13 -370.821801 1.5328 BFGS: 86 13:23:13 -371.290864 1.5537 BFGS: 87 13:23:13 -371.727272 1.6463 BFGS: 88 13:23:13 -372.027370 1.2532 BFGS: 89 13:23:13 -372.335744 1.7439 BFGS: 90 13:23:13 -372.518908 1.0740 BFGS: 91 13:23:13 -372.641814 1.5081 BFGS: 92 13:23:13 -372.752579 0.8235 BFGS: 93 13:23:13 -372.813015 0.3326 BFGS: 94 13:23:14 -372.869750 0.3000 BFGS: 95 13:23:14 -372.909568 0.2656 BFGS: 96 13:23:14 -372.959601 0.3440 BFGS: 97 13:23:14 -373.002268 0.3634 BFGS: 98 13:23:14 -373.077894 0.4700 BFGS: 99 13:23:14 -373.102398 0.4726 BFGS: 100 13:23:14 -373.140733 0.3744 BFGS: 101 13:23:14 -373.182509 0.3234 BFGS: 102 13:23:15 -373.226500 0.2802 BFGS: 103 13:23:15 -373.271086 0.2708 BFGS: 104 13:23:15 -373.313015 0.2326 BFGS: 105 13:23:15 -373.349764 0.1872 BFGS: 106 13:23:15 -373.378597 0.1907 BFGS: 107 13:23:15 -373.399716 0.2052 BFGS: 108 13:23:15 -373.415738 0.2089 BFGS: 109 13:23:15 -373.430987 0.3141 BFGS: 110 13:23:15 -373.461426 0.6883 BFGS: 111 13:23:16 -373.483875 0.6454 BFGS: 112 13:23:16 -373.511979 0.6349 BFGS: 113 13:23:16 -373.538151 0.5757 BFGS: 114 13:23:17 -373.565171 0.4877 BFGS: 115 13:23:17 -373.592456 0.4027 BFGS: 116 13:23:18 -373.619682 0.3155 BFGS: 117 13:23:18 -373.646695 0.2670 BFGS: 118 13:23:18 -373.673435 0.2871 BFGS: 119 13:23:19 -373.699893 0.3049 BFGS: 120 13:23:20 -373.726082 0.3209 BFGS: 121 13:23:20 -373.752020 0.3349 BFGS: 122 13:23:21 -373.777721 0.3550 BFGS: 123 13:23:22 -373.803198 0.3772 BFGS: 124 13:23:22 -373.828458 0.3970 BFGS: 125 13:23:23 -373.853504 0.4144 BFGS: 126 13:23:23 -373.878335 0.4297 BFGS: 127 13:23:24 -373.902945 0.4428 BFGS: 128 13:23:24 -373.927329 0.4539 BFGS: 129 13:23:25 -373.951477 0.4631 BFGS: 130 13:23:25 -373.975378 0.4704 BFGS: 131 13:23:26 -373.999021 0.4760 BFGS: 132 13:23:26 -374.022394 0.4923 BFGS: 133 13:23:27 -374.045482 0.5120 BFGS: 134 13:23:27 -374.068273 0.5290 BFGS: 135 13:23:28 -374.090753 0.5435 BFGS: 136 13:23:28 -374.113545 0.5554 BFGS: 137 13:23:29 -374.143309 0.4960 BFGS: 138 13:23:29 -374.171768 0.5345 BFGS: 139 13:23:30 -374.199087 0.5424 BFGS: 140 13:23:30 -374.225414 0.5534 BFGS: 141 13:23:31 -374.250811 0.5575 BFGS: 142 13:23:31 -374.275335 0.5586 BFGS: 143 13:23:32 -374.299029 0.5559 BFGS: 144 13:23:32 -374.321933 0.5507 BFGS: 145 13:23:33 -374.344081 0.5430 BFGS: 146 13:23:33 -374.365504 0.5335 BFGS: 147 13:23:34 -374.386233 0.5225 BFGS: 148 13:23:34 -374.406461 0.5077 BFGS: 149 13:23:35 -374.426071 0.4994 BFGS: 150 13:23:35 -374.445064 0.4830 BFGS: 151 13:23:36 -374.463435 0.4700 BFGS: 152 13:23:36 -374.481220 0.4541 BFGS: 153 13:23:37 -374.498436 0.4393 BFGS: 154 13:23:37 -374.515108 0.4229 BFGS: 155 13:23:38 -374.531252 0.4070 BFGS: 156 13:23:38 -374.546888 0.3901 BFGS: 157 13:23:38 -374.562032 0.3734 BFGS: 158 13:23:39 -374.576700 0.3560 BFGS: 159 13:23:40 -374.590905 0.3388 BFGS: 160 13:23:40 -374.604664 0.3211 BFGS: 161 13:23:41 -374.617989 0.3036 BFGS: 162 13:23:41 -374.630894 0.2858 BFGS: 163 13:23:42 -374.643131 0.2669 BFGS: 164 13:23:43 -374.654825 0.2520 BFGS: 165 13:23:44 -374.665978 0.2339 BFGS: 166 13:23:44 -374.676645 0.2125 BFGS: 167 13:23:45 -374.686888 0.1939 BFGS: 168 13:23:46 -374.696725 0.1725 BFGS: 169 13:23:46 -374.706164 0.1545 BFGS: 170 13:23:47 -374.715228 0.1444 BFGS: 171 13:23:48 -374.723915 0.1387 BFGS: 172 13:23:48 -374.732252 0.1287 BFGS: 173 13:23:49 -374.740231 0.1242 BFGS: 174 13:23:49 -374.747887 0.1128 BFGS: 175 13:23:49 -374.755197 0.1105 BFGS: 176 13:23:49 -374.762211 0.0966 BFGS: 177 13:23:49 -374.768890 0.0978 BFGS: 178 13:23:50 -374.775301 0.1036 BFGS: 179 13:23:50 -374.781386 0.1038 BFGS: 180 13:23:50 -374.787227 0.1253 BFGS: 181 13:23:50 -374.792767 0.1271 BFGS: 182 13:23:50 -374.798077 0.1453 BFGS: 183 13:23:50 -374.803120 0.1503 BFGS: 184 13:23:51 -374.807948 0.1652 BFGS: 185 13:23:51 -374.812545 0.1724 BFGS: 186 13:23:51 -374.816909 0.1853 BFGS: 187 13:23:51 -374.821051 0.1933 BFGS: 188 13:23:51 -374.824984 0.2049 BFGS: 189 13:23:52 -374.828482 0.2131 BFGS: 190 13:23:52 -374.832062 0.2239 BFGS: 191 13:23:52 -374.835503 0.2318 BFGS: 192 13:23:52 -374.838826 0.2416 BFGS: 193 13:23:52 -374.842057 0.2492 BFGS: 194 13:23:52 -374.845221 0.2582 BFGS: 195 13:23:52 -374.848343 0.2653 BFGS: 196 13:23:52 -374.851449 0.2735 BFGS: 197 13:23:53 -374.854562 0.2798 BFGS: 198 13:23:53 -374.857707 0.2874 BFGS: 199 13:23:53 -374.860907 0.2928 BFGS: 200 13:23:53 -374.864182 0.2996 BFGS: 201 13:23:53 -374.867552 0.3041 BFGS: 202 13:23:53 -374.871034 0.3101 BFGS: 203 13:23:54 -374.874641 0.3135 BFGS: 204 13:23:54 -374.878385 0.3189 BFGS: 205 13:23:54 -374.882274 0.3211 BFGS: 206 13:23:55 -374.886314 0.3260 BFGS: 207 13:23:55 -374.890506 0.3269 BFGS: 208 13:23:56 -374.894851 0.3313 BFGS: 209 13:23:56 -374.899343 0.3309 BFGS: 210 13:23:57 -374.903975 0.3351 BFGS: 211 13:23:57 -374.908738 0.3334 BFGS: 212 13:23:58 -374.913618 0.3374 BFGS: 213 13:23:58 -374.918599 0.3347 BFGS: 214 13:23:59 -374.923876 0.3323 BFGS: 215 13:23:59 -374.941812 0.2730 BFGS: 216 13:23:59 -374.957409 0.2909 BFGS: 217 13:24:00 -374.972593 0.2569 BFGS: 218 13:24:00 -374.986992 0.2493 BFGS: 219 13:24:01 -375.000770 0.2255 BFGS: 220 13:24:01 -375.013655 0.2110 BFGS: 221 13:24:02 -375.085620 0.1891 BFGS: 222 13:24:02 -375.098082 0.2219 BFGS: 223 13:24:03 -375.109824 0.2359 BFGS: 224 13:24:03 -375.120964 0.2583 BFGS: 225 13:24:04 -375.131840 0.2735 BFGS: 226 13:24:04 -375.142733 0.2902 BFGS: 227 13:24:04 -375.154127 0.3050 BFGS: 228 13:24:05 -375.166440 0.3206 BFGS: 229 13:24:06 -375.180023 0.3370 BFGS: 230 13:24:06 -375.195153 0.3549 BFGS: 231 13:24:07 -375.212180 0.3757 BFGS: 232 13:24:07 -375.230546 0.3989 BFGS: 233 13:24:08 -375.259531 0.3926 BFGS: 234 13:24:08 -375.286479 0.3856 BFGS: 235 13:24:09 -375.312884 0.3899 BFGS: 236 13:24:09 -375.339794 0.4055 BFGS: 237 13:24:09 -375.366858 0.4758 BFGS: 238 13:24:10 -375.394996 0.5381 BFGS: 239 13:24:10 -375.424841 0.5955 BFGS: 240 13:24:11 -375.456812 0.6471 BFGS: 241 13:24:11 -375.491210 0.6932 BFGS: 242 13:24:11 -375.528296 0.7334 BFGS: 243 13:24:11 -375.568131 0.7677 BFGS: 244 13:24:12 -375.611428 0.7954 BFGS: 245 13:24:12 -375.658462 0.8173 BFGS: 246 13:24:12 -375.709739 0.8319 BFGS: 247 13:24:12 -375.765915 0.8398 BFGS: 248 13:24:12 -375.827813 0.8404 BFGS: 249 13:24:13 -375.896488 0.8335 BFGS: 250 13:24:13 -375.973296 0.8189 BFGS: 251 13:24:13 -376.060008 0.7962 BFGS: 252 13:24:14 -376.158960 0.7647 BFGS: 253 13:24:15 -376.322743 0.7973 BFGS: 254 13:24:15 -376.450986 0.8354 BFGS: 255 13:24:16 -376.609263 0.9247 BFGS: 256 13:24:16 -376.800474 1.0287 BFGS: 257 13:24:16 -377.029687 1.1577 BFGS: 258 13:24:17 -377.305306 1.3081 BFGS: 259 13:24:17 -377.628732 1.4721 BFGS: 260 13:24:18 -377.994385 1.6237 BFGS: 261 13:24:18 -378.380817 1.6905 BFGS: 262 13:24:19 -378.714963 1.5503 BFGS: 263 13:24:19 -378.939173 1.2218 BFGS: 264 13:24:20 -379.103893 0.9657 BFGS: 265 13:24:20 -379.234859 0.7589 BFGS: 266 13:24:21 -379.345059 0.6407 BFGS: 267 13:24:21 -379.437796 0.7480 BFGS: 268 13:24:22 -379.517472 0.8478 BFGS: 269 13:24:22 -379.585515 0.9182 BFGS: 270 13:24:23 -379.644680 0.9641 BFGS: 271 13:24:24 -379.696125 0.9883 BFGS: 272 13:24:24 -379.741386 0.9896 BFGS: 273 13:24:24 -379.781551 0.9775 BFGS: 274 13:24:25 -379.817250 0.9446 BFGS: 275 13:24:25 -379.849518 0.9030 BFGS: 276 13:24:26 -379.878480 0.8462 BFGS: 277 13:24:27 -379.905036 0.7811 BFGS: 278 13:24:27 -379.929122 0.7094 BFGS: 279 13:24:28 -379.951474 0.6282 BFGS: 280 13:24:28 -379.971984 0.5504 BFGS: 281 13:24:29 -379.991270 0.4624 BFGS: 282 13:24:30 -380.009209 0.3876 BFGS: 283 13:24:30 -380.026366 0.3016 BFGS: 284 13:24:30 -380.042570 0.2735 BFGS: 285 13:24:31 -380.058178 0.3032 BFGS: 286 13:24:31 -380.072068 0.2747 BFGS: 287 13:24:31 -380.085303 0.3154 BFGS: 288 13:24:32 -380.097451 0.2955 BFGS: 289 13:24:32 -380.109299 0.3148 BFGS: 290 13:24:33 -380.120590 0.3041 BFGS: 291 13:24:33 -380.131761 0.3129 BFGS: 292 13:24:34 -380.142672 0.3057 BFGS: 293 13:24:34 -380.153567 0.3086 BFGS: 294 13:24:35 -380.164343 0.3016 BFGS: 295 13:24:35 -380.175130 0.3001 BFGS: 296 13:24:36 -380.185825 0.2919 BFGS: 297 13:24:36 -380.196482 0.2868 BFGS: 298 13:24:36 -380.206989 0.2768 BFGS: 299 13:24:37 -380.217355 0.2687 BFGS: 300 13:24:37 -380.227475 0.2571 BFGS: 301 13:24:37 -380.237342 0.2469 BFGS: 302 13:24:37 -380.246873 0.2343 BFGS: 303 13:24:37 -380.256061 0.2252 BFGS: 304 13:24:38 -380.264851 0.2284 BFGS: 305 13:24:38 -380.273242 0.2307 BFGS: 306 13:24:38 -380.281203 0.2291 BFGS: 307 13:24:39 -380.288737 0.2257 BFGS: 308 13:24:39 -380.295831 0.2187 BFGS: 309 13:24:39 -380.302491 0.2092 BFGS: 310 13:24:40 -380.308717 0.2015 BFGS: 311 13:24:40 -380.314522 0.1987 BFGS: 312 13:24:40 -380.319917 0.1951 BFGS: 313 13:24:41 -380.324922 0.1914 BFGS: 314 13:24:41 -380.329561 0.1999 BFGS: 315 13:24:41 -380.333862 0.2092 BFGS: 316 13:24:42 -380.337863 0.2193 BFGS: 317 13:24:42 -380.341605 0.2303 BFGS: 318 13:24:43 -380.345144 0.2422 BFGS: 319 13:24:43 -380.348549 0.2551 BFGS: 320 13:24:43 -380.351915 0.2689 BFGS: 321 13:24:44 -380.355380 0.2840 BFGS: 322 13:24:44 -380.359147 0.3002 BFGS: 323 13:24:44 -380.363531 0.3861 BFGS: 324 13:24:45 -380.369016 0.5044 BFGS: 325 13:24:45 -380.376376 0.6493 BFGS: 326 13:24:46 -380.386857 0.8281 BFGS: 327 13:24:46 -380.402491 1.0477 BFGS: 328 13:24:46 -380.423712 1.2423 BFGS: 329 13:24:46 -380.445440 1.2209 BFGS: 330 13:24:47 -380.469946 1.0031 BFGS: 331 13:24:47 -380.481437 0.8217 BFGS: 332 13:24:47 -380.488637 0.7101 BFGS: 333 13:24:48 -380.494014 0.6259 BFGS: 334 13:24:48 -380.498346 0.5602 BFGS: 335 13:24:48 -380.501993 0.5029 BFGS: 336 13:24:48 -380.503831 0.4517 BFGS: 337 13:24:48 -380.506537 0.4018 BFGS: 338 13:24:48 -380.508866 0.3576 BFGS: 339 13:24:48 -380.510879 0.3428 BFGS: 340 13:24:49 -380.512604 0.3280 BFGS: 341 13:24:49 -380.514075 0.3096 BFGS: 342 13:24:49 -380.515317 0.3041 BFGS: 343 13:24:50 -380.516358 0.3181 BFGS: 344 13:24:50 -380.517222 0.3325 BFGS: 345 13:24:50 -380.517934 0.3492 BFGS: 346 13:24:51 -380.518526 0.3672 BFGS: 347 13:24:51 -380.518976 0.3863 BFGS: 348 13:24:52 -380.519362 0.4002 BFGS: 349 13:24:52 -380.519718 0.4124 BFGS: 350 13:24:52 -380.519976 0.4105 BFGS: 351 13:24:52 -380.520103 0.4181 BFGS: 352 13:24:52 -380.520144 0.4042 BFGS: 353 13:24:53 -380.520140 0.4109 BFGS: 354 13:24:53 -380.520138 0.4040 BFGS: 355 13:24:53 -380.520110 0.3894 BFGS: 356 13:24:53 -380.520112 0.3934 BFGS: 357 13:24:53 -380.520112 0.3987 BFGS: 358 13:24:54 -380.520113 0.4005 BFGS: 359 13:24:54 -380.520126 0.4028 BFGS: 360 13:24:54 -380.520151 0.4038 BFGS: 361 13:24:54 -380.520228 0.4025 BFGS: 362 13:24:54 -380.520394 0.3989 BFGS: 363 13:24:54 -380.520824 0.3901 BFGS: 364 13:24:54 -380.521845 0.3748 BFGS: 365 13:24:55 -380.524407 0.4210 BFGS: 366 13:24:55 -380.530599 0.5967 BFGS: 367 13:24:55 -380.545439 0.8232 BFGS: 368 13:24:55 -380.578223 1.0475 BFGS: 369 13:24:56 -380.639582 1.1037 BFGS: 370 13:24:56 -380.664886 1.0407 BFGS: 371 13:24:57 -380.683858 0.9552 BFGS: 372 13:24:57 -380.700139 0.8651 BFGS: 373 13:24:57 -380.714190 0.7762 BFGS: 374 13:24:58 -380.726295 0.6918 BFGS: 375 13:24:58 -380.736679 0.6124 BFGS: 376 13:24:58 -380.745558 0.5387 BFGS: 377 13:24:59 -380.753125 0.4705 BFGS: 378 13:24:59 -380.759553 0.4080 BFGS: 379 13:24:59 -380.764996 0.3511 BFGS: 380 13:25:00 -380.769591 0.2999 BFGS: 381 13:25:00 -380.773465 0.2691 BFGS: 382 13:25:00 -380.776729 0.2649 BFGS: 383 13:25:01 -380.779488 0.2614 BFGS: 384 13:25:01 -380.781832 0.2587 BFGS: 385 13:25:01 -380.783840 0.2567 BFGS: 386 13:25:01 -380.785577 0.2553 BFGS: 387 13:25:02 -380.787092 0.2543 BFGS: 388 13:25:03 -380.788421 0.2534 BFGS: 389 13:25:03 -380.789590 0.2524 BFGS: 390 13:25:03 -380.790618 0.2510 BFGS: 391 13:25:04 -380.791519 0.2490 BFGS: 392 13:25:04 -380.792304 0.2460 BFGS: 393 13:25:04 -380.792984 0.2418 BFGS: 394 13:25:05 -380.793573 0.2358 BFGS: 395 13:25:05 -380.794091 0.2272 BFGS: 396 13:25:05 -380.794571 0.2144 BFGS: 397 13:25:06 -380.794966 0.2012 BFGS: 398 13:25:06 -380.795394 0.2754 BFGS: 399 13:25:06 -380.795740 0.3005 BFGS: 400 13:25:07 -380.796158 0.3861 BFGS: 401 13:25:07 -380.796276 0.3515 BFGS: 402 13:25:07 -380.796603 0.3108 BFGS: 403 13:25:08 -380.796808 0.2882 BFGS: 404 13:25:08 -380.797549 0.3191 BFGS: 405 13:25:09 -380.798759 0.3882 BFGS: 406 13:25:09 -380.801706 0.5098 BFGS: 407 13:25:09 -380.807990 0.6790 BFGS: 408 13:25:10 -380.820059 0.8103 BFGS: 409 13:25:10 -380.833009 0.8317 BFGS: 410 13:25:11 -380.845737 0.7733 BFGS: 411 13:25:11 -380.858559 0.6398 BFGS: 412 13:25:12 -380.868828 0.4332 BFGS: 413 13:25:12 -380.874252 0.1058 BFGS: 414 13:25:12 -380.874589 0.0294 BFGS: 415 13:25:12 -380.874723 0.0070 BFGS: 416 13:25:13 -380.874759 0.0023 BFGS: 417 13:25:13 -380.874772 0.0012 BFGS: 418 13:25:13 -380.874779 0.0006 BFGS: 419 13:25:14 -380.874779 0.0001 BFGS: 420 13:25:14 -380.874778 0.0000 BFGS: 421 13:25:14 -380.874778 0.0000 BFGS: 422 13:25:15 -380.874778 0.0000 BFGS: 423 13:25:15 -380.874778 0.0000 BFGS: 424 13:25:16 -380.874778 0.0000 BFGS: 425 13:25:16 -380.874778 0.0000 BFGS: 426 13:25:16 -380.874778 0.0000 BFGS: 427 13:25:17 -380.874778 0.0000 BFGS: 428 13:25:17 -380.874778 0.0000 BFGS: 429 13:25:17 -380.874778 0.0000 BFGS: 430 13:25:17 -380.874778 0.0000 Minimization converged after 430 steps. Maximum force component: 9.105245756121205e-09 eV/Angstrom Maximum stress component: 5.278913201876862e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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 = [[0.00000000e+00 0.00000000e+00 2.19230294e-01] [6.66666667e-01 3.33333333e-01 5.52563627e-01] [3.33333333e-01 6.66666667e-01 8.85896960e-01] [0.00000000e+00 1.00000000e+00 7.80769706e-01] [6.66666667e-01 3.33333333e-01 1.14103040e-01] [3.33333333e-01 6.66666667e-01 4.47436373e-01] [9.36276232e-01 4.59477324e-01 4.04842394e-01] [5.40522676e-01 4.76798908e-01 4.04842394e-01] [5.23201092e-01 6.37237679e-02 4.04842394e-01] [6.02942899e-01 7.92810657e-01 7.38175727e-01] [2.07189343e-01 8.10132242e-01 7.38175727e-01] [1.89867758e-01 3.97057101e-01 7.38175727e-01] [2.69609565e-01 1.26143990e-01 7.15090607e-02] [8.73856010e-01 1.43465575e-01 7.15090607e-02] [8.56534425e-01 7.30390435e-01 7.15090607e-02] [6.37237679e-02 5.40522676e-01 5.95157606e-01] [4.59477324e-01 5.23201092e-01 5.95157606e-01] [4.76798908e-01 9.36276232e-01 5.95157606e-01] [7.30390435e-01 8.73856010e-01 9.28490939e-01] [1.26143990e-01 8.56534425e-01 9.28490939e-01] [1.43465575e-01 2.69609565e-01 9.28490939e-01] [3.97057101e-01 2.07189343e-01 2.61824273e-01] [7.92810657e-01 1.89867758e-01 2.61824273e-01] [8.10132242e-01 6.02942899e-01 2.61824273e-01] [9.52722445e-01 7.84738266e-01 3.57524995e-01] [2.15261734e-01 1.67984179e-01 3.57524995e-01] [8.32015821e-01 4.72775548e-02 3.57524995e-01] [6.19389112e-01 1.18071600e-01 6.90858328e-01] [8.81928400e-01 5.01317512e-01 6.90858328e-01] [4.98682488e-01 3.80610888e-01 6.90858328e-01] [2.86055779e-01 4.51404933e-01 2.41916617e-02] [5.48595067e-01 8.34650846e-01 2.41916617e-02] [1.65349154e-01 7.13944221e-01 2.41916617e-02] [4.72775548e-02 2.15261734e-01 6.42475005e-01] [7.84738266e-01 8.32015821e-01 6.42475005e-01] [1.67984179e-01 9.52722445e-01 6.42475005e-01] [7.13944221e-01 5.48595067e-01 9.75808338e-01] [4.51404933e-01 1.65349154e-01 9.75808338e-01] [8.34650846e-01 2.86055779e-01 9.75808338e-01] [3.80610888e-01 8.81928400e-01 3.09141672e-01] [1.18071600e-01 4.98682488e-01 3.09141672e-01] [5.01317512e-01 6.19389112e-01 3.09141672e-01] [7.55481367e-01 6.08090171e-01 4.99486089e-01] [3.91909829e-01 1.47391196e-01 4.99486089e-01] [8.52608804e-01 2.44518633e-01 4.99486089e-01] [4.22148034e-01 9.41423504e-01 8.32819423e-01] [5.85764958e-02 4.80724529e-01 8.32819423e-01] [5.19275471e-01 5.77851966e-01 8.32819423e-01] [8.88147002e-02 2.74756838e-01 1.66152756e-01] [7.25243162e-01 8.14057863e-01 1.66152756e-01] [1.85942137e-01 9.11185300e-01 1.66152756e-01] [2.44518633e-01 3.91909829e-01 5.00513911e-01] [6.08090171e-01 8.52608804e-01 5.00513911e-01] [1.47391196e-01 7.55481367e-01 5.00513911e-01] [9.11185300e-01 7.25243162e-01 8.33847244e-01] [2.74756838e-01 1.85942137e-01 8.33847244e-01] [8.14057863e-01 8.88147002e-02 8.33847244e-01] [5.77851966e-01 5.85764958e-02 1.67180577e-01] [9.41423504e-01 5.19275471e-01 1.67180577e-01] [4.80724529e-01 4.22148034e-01 1.67180577e-01] [0.00000000e+00 1.00000000e+00 3.33458446e-01] [6.66666667e-01 3.33333333e-01 6.66791779e-01] [3.33333333e-01 6.66666667e-01 1.25112578e-04] [0.00000000e+00 0.00000000e+00 6.66541554e-01] [6.66666667e-01 3.33333333e-01 9.99874887e-01] [3.33333333e-01 6.66666667e-01 3.33208221e-01] [9.50574908e-01 6.73495393e-01 4.44735157e-01] [3.26504607e-01 2.77079515e-01 4.44735157e-01] [7.22920485e-01 4.94250921e-02 4.44735157e-01] [6.17241575e-01 6.82872657e-03 7.78068490e-01] [9.93171273e-01 6.10412848e-01 7.78068490e-01] [3.89587152e-01 3.82758425e-01 7.78068490e-01] [2.83908241e-01 3.40162060e-01 1.11401824e-01] [6.59837940e-01 9.43746181e-01 1.11401824e-01] [5.62538187e-02 7.16091759e-01 1.11401824e-01] [4.94250921e-02 3.26504607e-01 5.55264843e-01] [6.73495393e-01 7.22920485e-01 5.55264843e-01] [2.77079515e-01 9.50574908e-01 5.55264843e-01] [7.16091759e-01 6.59837940e-01 8.88598176e-01] [3.40162060e-01 5.62538187e-02 8.88598176e-01] [9.43746181e-01 2.83908241e-01 8.88598176e-01] [3.82758425e-01 9.93171273e-01 2.21931510e-01] [6.82872657e-03 3.89587152e-01 2.21931510e-01] [6.10412848e-01 6.17241575e-01 2.21931510e-01]] cellpar = Cell([[7.886202691653092, -0.0136867383240182, -8.394147728459816e-17], [-3.9312482827429722, 6.836495239526651, 2.3321876432917265e-16], [-6.72281832981771e-16, 2.3692689256646577e-15, 15.231470021518337]]) forces = [[-4.01881708e-25 1.41632920e-24 9.10524576e-09] [-4.01884473e-25 1.41632921e-24 9.10524576e-09] [-4.01877565e-25 1.41632680e-24 9.10524576e-09] [ 4.01884473e-25 -1.41632921e-24 -9.10524576e-09] [ 4.01878952e-25 -1.41632441e-24 -9.10524576e-09] [ 4.01879985e-25 -1.41632620e-24 -9.10524576e-09] [-8.05683485e-10 1.72833983e-09 9.36846345e-10] [-1.09394445e-09 -1.56191228e-09 9.36846345e-10] [ 1.89962794e-09 -1.66427548e-10 9.36846345e-10] [-8.05683485e-10 1.72833983e-09 9.36846345e-10] [-1.09394445e-09 -1.56191228e-09 9.36846345e-10] [ 1.89962794e-09 -1.66427548e-10 9.36846345e-10] [-8.05683485e-10 1.72833983e-09 9.36846345e-10] [-1.09394445e-09 -1.56191228e-09 9.36846345e-10] [ 1.89962794e-09 -1.66427548e-10 9.36846345e-10] [ 8.05683485e-10 -1.72833983e-09 -9.36846345e-10] [ 1.09394445e-09 1.56191228e-09 -9.36846345e-10] [-1.89962794e-09 1.66427548e-10 -9.36846345e-10] [ 8.05683485e-10 -1.72833983e-09 -9.36846345e-10] [ 1.09394445e-09 1.56191228e-09 -9.36846345e-10] [-1.89962794e-09 1.66427548e-10 -9.36846345e-10] [ 8.05683485e-10 -1.72833983e-09 -9.36846345e-10] [ 1.09394445e-09 1.56191228e-09 -9.36846345e-10] [-1.89962794e-09 1.66427548e-10 -9.36846345e-10] [-5.98205886e-10 2.72449701e-09 1.80356044e-09] [-2.06038068e-09 -1.88031000e-09 1.80356044e-09] [ 2.65858656e-09 -8.44187009e-10 1.80356044e-09] [-5.98205886e-10 2.72449701e-09 1.80356044e-09] [-2.06038068e-09 -1.88031000e-09 1.80356044e-09] [ 2.65858656e-09 -8.44187009e-10 1.80356044e-09] [-5.98205886e-10 2.72449701e-09 1.80356044e-09] [-2.06038068e-09 -1.88031000e-09 1.80356044e-09] [ 2.65858656e-09 -8.44187009e-10 1.80356044e-09] [ 5.98205886e-10 -2.72449701e-09 -1.80356044e-09] [ 2.06038068e-09 1.88031000e-09 -1.80356044e-09] [-2.65858656e-09 8.44187009e-10 -1.80356044e-09] [ 5.98205886e-10 -2.72449701e-09 -1.80356044e-09] [ 2.06038068e-09 1.88031000e-09 -1.80356044e-09] [-2.65858656e-09 8.44187009e-10 -1.80356044e-09] [ 5.98205886e-10 -2.72449701e-09 -1.80356044e-09] [ 2.06038068e-09 1.88031000e-09 -1.80356044e-09] [-2.65858656e-09 8.44187009e-10 -1.80356044e-09] [-4.79858623e-10 1.63682727e-09 8.48713419e-10] [-1.17760468e-09 -1.23398339e-09 8.48713419e-10] [ 1.65746331e-09 -4.02843877e-10 8.48713419e-10] [-4.79858623e-10 1.63682727e-09 8.48713419e-10] [-1.17760468e-09 -1.23398339e-09 8.48713419e-10] [ 1.65746331e-09 -4.02843877e-10 8.48713419e-10] [-4.79858623e-10 1.63682727e-09 8.48713419e-10] [-1.17760468e-09 -1.23398339e-09 8.48713419e-10] [ 1.65746331e-09 -4.02843877e-10 8.48713419e-10] [ 4.79858623e-10 -1.63682727e-09 -8.48713419e-10] [ 1.17760468e-09 1.23398339e-09 -8.48713419e-10] [-1.65746331e-09 4.02843877e-10 -8.48713419e-10] [ 4.79858623e-10 -1.63682727e-09 -8.48713419e-10] [ 1.17760468e-09 1.23398339e-09 -8.48713419e-10] [-1.65746331e-09 4.02843877e-10 -8.48713419e-10] [ 4.79858623e-10 -1.63682727e-09 -8.48713419e-10] [ 1.17760468e-09 1.23398339e-09 -8.48713419e-10] [-1.65746331e-09 4.02843877e-10 -8.48713419e-10] [-1.23621296e-25 4.35593169e-25 2.80180384e-09] [-1.23554605e-25 4.35784615e-25 2.80180384e-09] [-1.23576658e-25 4.35822965e-25 2.80180384e-09] [ 1.23687190e-25 -4.35861469e-25 -2.80180384e-09] [ 1.23709243e-25 -4.35899820e-25 -2.80180384e-09] [ 1.23665137e-25 -4.35823119e-25 -2.80180384e-09] [-2.15844296e-09 6.83319383e-09 -1.71943550e-09] [-4.83849797e-09 -5.28586335e-09 -1.71943550e-09] [ 6.99694092e-09 -1.54733048e-09 -1.71943550e-09] [-2.15844296e-09 6.83319383e-09 -1.71943550e-09] [-4.83849797e-09 -5.28586335e-09 -1.71943550e-09] [ 6.99694092e-09 -1.54733048e-09 -1.71943550e-09] [-2.15844296e-09 6.83319383e-09 -1.71943550e-09] [-4.83849797e-09 -5.28586335e-09 -1.71943550e-09] [ 6.99694092e-09 -1.54733048e-09 -1.71943550e-09] [ 2.15844296e-09 -6.83319383e-09 1.71943550e-09] [ 4.83849797e-09 5.28586335e-09 1.71943550e-09] [-6.99694092e-09 1.54733048e-09 1.71943550e-09] [ 2.15844296e-09 -6.83319383e-09 1.71943550e-09] [ 4.83849797e-09 5.28586335e-09 1.71943550e-09] [-6.99694092e-09 1.54733048e-09 1.71943550e-09] [ 2.15844296e-09 -6.83319383e-09 1.71943550e-09] [ 4.83849797e-09 5.28586335e-09 1.71943550e-09] [-6.99694092e-09 1.54733048e-09 1.71943550e-09]] stress = [ 4.42433063e-10 4.42433063e-10 5.27891320e-10 1.59534750e-24 6.08595387e-25 -1.54939011e-24] energy per atom = -4.4674525290879545 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0