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 15:34:46 -305.032563 24.448768 BFGS: 1 15:34:47 -342.837618 13.057836 BFGS: 2 15:34:47 -358.630638 6.889446 BFGS: 3 15:34:47 -365.054987 3.766966 BFGS: 4 15:34:47 -365.453690 3.669557 BFGS: 5 15:34:48 -366.859033 1.522209 BFGS: 6 15:34:48 -367.040562 0.421784 BFGS: 7 15:34:49 -367.062164 0.151803 BFGS: 8 15:34:49 -367.067434 0.210228 BFGS: 9 15:34:50 -367.071178 0.125961 BFGS: 10 15:34:50 -367.073658 0.079583 BFGS: 11 15:34:51 -367.075127 0.078174 BFGS: 12 15:34:51 -367.078011 0.059398 BFGS: 13 15:34:51 -367.084473 0.122681 BFGS: 14 15:34:52 -367.096780 0.114729 BFGS: 15 15:34:52 -367.101258 0.376241 BFGS: 16 15:34:53 -367.118686 0.179630 BFGS: 17 15:34:53 -367.133023 0.088186 BFGS: 18 15:34:54 -367.166374 0.090675 BFGS: 19 15:34:54 -367.190948 0.360086 BFGS: 20 15:34:54 -367.203321 0.356186 BFGS: 21 15:34:55 -367.229585 0.284800 BFGS: 22 15:34:55 -367.252746 0.233464 BFGS: 23 15:34:56 -367.266740 0.405775 BFGS: 24 15:34:57 -367.278495 0.183194 BFGS: 25 15:34:57 -367.295578 0.111283 BFGS: 26 15:34:58 -367.297243 0.670752 BFGS: 27 15:34:58 -367.323884 0.321926 BFGS: 28 15:34:59 -367.348732 0.234728 BFGS: 29 15:34:59 -367.383876 0.333528 BFGS: 30 15:35:00 -367.408725 0.354546 BFGS: 31 15:35:00 -367.424638 0.315825 BFGS: 32 15:35:01 -367.441103 0.256289 BFGS: 33 15:35:01 -367.463301 0.212293 BFGS: 34 15:35:01 -367.479986 0.142440 BFGS: 35 15:35:02 -367.492905 0.156752 BFGS: 36 15:35:02 -367.510024 0.171990 BFGS: 37 15:35:03 -367.529994 0.187371 BFGS: 38 15:35:04 -367.552243 0.199976 BFGS: 39 15:35:04 -367.576155 0.211366 BFGS: 40 15:35:05 -367.601672 0.221141 BFGS: 41 15:35:05 -367.628347 0.230527 BFGS: 42 15:35:06 -367.656490 0.237938 BFGS: 43 15:35:07 -367.685298 0.245892 BFGS: 44 15:35:08 -367.715971 0.249730 BFGS: 45 15:35:08 -367.745818 0.258178 BFGS: 46 15:35:09 -367.779555 0.274749 BFGS: 47 15:35:10 -367.808795 0.266346 BFGS: 48 15:35:11 -367.843201 0.266623 BFGS: 49 15:35:11 -367.875982 0.248872 BFGS: 50 15:35:12 -367.911066 0.227794 BFGS: 51 15:35:13 -367.956715 0.264473 BFGS: 52 15:35:13 -367.998769 0.250599 BFGS: 53 15:35:14 -368.037971 0.305918 BFGS: 54 15:35:14 -368.075013 0.365543 BFGS: 55 15:35:14 -368.108495 0.423729 BFGS: 56 15:35:14 -368.142460 0.487170 BFGS: 57 15:35:15 -368.174367 0.530420 BFGS: 58 15:35:15 -368.205401 0.570766 BFGS: 59 15:35:16 -368.236063 0.604857 BFGS: 60 15:35:16 -368.266774 0.633182 BFGS: 61 15:35:16 -368.297903 0.655522 BFGS: 62 15:35:17 -368.329553 0.674192 BFGS: 63 15:35:17 -368.362488 0.693112 BFGS: 64 15:35:18 -368.396649 0.708066 BFGS: 65 15:35:18 -368.432215 0.719287 BFGS: 66 15:35:19 -368.469298 0.727289 BFGS: 67 15:35:19 -368.507946 0.732554 BFGS: 68 15:35:20 -368.548154 0.735589 BFGS: 69 15:35:21 -368.589867 0.736912 BFGS: 70 15:35:22 -368.632989 0.737083 BFGS: 71 15:35:23 -368.677406 0.736698 BFGS: 72 15:35:23 -368.722994 0.736382 BFGS: 73 15:35:24 -368.769644 0.736765 BFGS: 74 15:35:24 -368.850807 0.734865 BFGS: 75 15:35:25 -368.909244 0.746978 BFGS: 76 15:35:25 -368.967327 0.758679 BFGS: 77 15:35:26 -369.029899 0.775383 BFGS: 78 15:35:27 -369.103816 0.799501 BFGS: 79 15:35:27 -369.197852 0.827287 BFGS: 80 15:35:28 -369.322741 0.863330 BFGS: 81 15:35:28 -369.491345 0.915142 BFGS: 82 15:35:29 -369.716570 0.996016 BFGS: 83 15:35:30 -370.008214 1.124130 BFGS: 84 15:35:30 -370.368113 1.277572 BFGS: 85 15:35:31 -370.821803 1.532791 BFGS: 86 15:35:32 -371.290867 1.553742 BFGS: 87 15:35:32 -371.727276 1.646257 BFGS: 88 15:35:33 -372.027373 1.253168 BFGS: 89 15:35:33 -372.335747 1.743914 BFGS: 90 15:35:34 -372.518911 1.074003 BFGS: 91 15:35:34 -372.641818 1.508121 BFGS: 92 15:35:35 -372.752581 0.823515 BFGS: 93 15:35:35 -372.813016 0.332580 BFGS: 94 15:35:36 -372.869751 0.300040 BFGS: 95 15:35:36 -372.909569 0.265608 BFGS: 96 15:35:37 -372.959602 0.344005 BFGS: 97 15:35:37 -373.002269 0.363355 BFGS: 98 15:35:38 -373.077895 0.469973 BFGS: 99 15:35:38 -373.102398 0.472573 BFGS: 100 15:35:38 -373.140735 0.374391 BFGS: 101 15:35:39 -373.182510 0.323372 BFGS: 102 15:35:39 -373.226502 0.280188 BFGS: 103 15:35:40 -373.271087 0.270792 BFGS: 104 15:35:40 -373.313016 0.232558 BFGS: 105 15:35:41 -373.349765 0.187145 BFGS: 106 15:35:41 -373.378597 0.190718 BFGS: 107 15:35:42 -373.399717 0.205241 BFGS: 108 15:35:42 -373.415738 0.208871 BFGS: 109 15:35:43 -373.430988 0.314124 BFGS: 110 15:35:44 -373.461427 0.688289 BFGS: 111 15:35:45 -373.483875 0.645346 BFGS: 112 15:35:45 -373.511979 0.634886 BFGS: 113 15:35:46 -373.538151 0.575673 BFGS: 114 15:35:46 -373.565171 0.487691 BFGS: 115 15:35:47 -373.592456 0.402650 BFGS: 116 15:35:48 -373.619681 0.315481 BFGS: 117 15:35:48 -373.646694 0.266976 BFGS: 118 15:35:49 -373.673433 0.287105 BFGS: 119 15:35:49 -373.699891 0.304936 BFGS: 120 15:35:50 -373.726080 0.320866 BFGS: 121 15:35:50 -373.752017 0.334911 BFGS: 122 15:35:50 -373.777718 0.355034 BFGS: 123 15:35:51 -373.803195 0.377189 BFGS: 124 15:35:52 -373.828455 0.396971 BFGS: 125 15:35:52 -373.853501 0.414447 BFGS: 126 15:35:53 -373.878331 0.429704 BFGS: 127 15:35:54 -373.902942 0.442833 BFGS: 128 15:35:54 -373.927325 0.453928 BFGS: 129 15:35:54 -373.951473 0.463088 BFGS: 130 15:35:55 -373.975375 0.470409 BFGS: 131 15:35:55 -373.999018 0.475991 BFGS: 132 15:35:56 -374.022391 0.492310 BFGS: 133 15:35:56 -374.045479 0.512033 BFGS: 134 15:35:57 -374.068270 0.529014 BFGS: 135 15:35:58 -374.090750 0.543477 BFGS: 136 15:35:58 -374.113542 0.555442 BFGS: 137 15:35:59 -374.143305 0.496042 BFGS: 138 15:35:59 -374.171764 0.534529 BFGS: 139 15:36:00 -374.199082 0.542382 BFGS: 140 15:36:00 -374.225409 0.553446 BFGS: 141 15:36:01 -374.250805 0.557505 BFGS: 142 15:36:01 -374.275328 0.558599 BFGS: 143 15:36:02 -374.299022 0.555903 BFGS: 144 15:36:02 -374.321925 0.550657 BFGS: 145 15:36:02 -374.344072 0.543002 BFGS: 146 15:36:03 -374.365495 0.533551 BFGS: 147 15:36:03 -374.386223 0.522483 BFGS: 148 15:36:04 -374.406450 0.507735 BFGS: 149 15:36:04 -374.426060 0.499415 BFGS: 150 15:36:05 -374.445052 0.482985 BFGS: 151 15:36:05 -374.463423 0.470029 BFGS: 152 15:36:06 -374.481207 0.454112 BFGS: 153 15:36:07 -374.498423 0.439344 BFGS: 154 15:36:07 -374.515094 0.422977 BFGS: 155 15:36:08 -374.531238 0.407063 BFGS: 156 15:36:08 -374.546874 0.390145 BFGS: 157 15:36:09 -374.562018 0.373448 BFGS: 158 15:36:09 -374.576685 0.356077 BFGS: 159 15:36:10 -374.590891 0.338869 BFGS: 160 15:36:10 -374.604650 0.321191 BFGS: 161 15:36:11 -374.617975 0.303689 BFGS: 162 15:36:11 -374.630880 0.285849 BFGS: 163 15:36:12 -374.643118 0.266978 BFGS: 164 15:36:12 -374.654813 0.252063 BFGS: 165 15:36:13 -374.665966 0.234003 BFGS: 166 15:36:14 -374.676634 0.212650 BFGS: 167 15:36:15 -374.686878 0.193973 BFGS: 168 15:36:15 -374.696715 0.172575 BFGS: 169 15:36:15 -374.706155 0.154648 BFGS: 170 15:36:16 -374.715220 0.144469 BFGS: 171 15:36:17 -374.723908 0.138719 BFGS: 172 15:36:17 -374.732246 0.128730 BFGS: 173 15:36:18 -374.740226 0.124236 BFGS: 174 15:36:19 -374.747883 0.112857 BFGS: 175 15:36:20 -374.755194 0.110594 BFGS: 176 15:36:20 -374.762210 0.096691 BFGS: 177 15:36:21 -374.768890 0.097841 BFGS: 178 15:36:21 -374.775302 0.103508 BFGS: 179 15:36:21 -374.781389 0.103709 BFGS: 180 15:36:22 -374.787232 0.125243 BFGS: 181 15:36:22 -374.792773 0.127033 BFGS: 182 15:36:23 -374.798084 0.145157 BFGS: 183 15:36:23 -374.803129 0.150185 BFGS: 184 15:36:24 -374.807958 0.165121 BFGS: 185 15:36:24 -374.812557 0.172275 BFGS: 186 15:36:25 -374.816923 0.185180 BFGS: 187 15:36:25 -374.821066 0.193222 BFGS: 188 15:36:26 -374.825000 0.204774 BFGS: 189 15:36:26 -374.828500 0.213011 BFGS: 190 15:36:27 -374.832082 0.223737 BFGS: 191 15:36:27 -374.835523 0.231686 BFGS: 192 15:36:28 -374.838847 0.241504 BFGS: 193 15:36:29 -374.842080 0.249079 BFGS: 194 15:36:29 -374.845244 0.258124 BFGS: 195 15:36:30 -374.848366 0.265125 BFGS: 196 15:36:30 -374.851471 0.273423 BFGS: 197 15:36:31 -374.854585 0.279698 BFGS: 198 15:36:31 -374.857729 0.287250 BFGS: 199 15:36:32 -374.860928 0.292673 BFGS: 200 15:36:33 -374.864202 0.299480 BFGS: 201 15:36:33 -374.867571 0.303937 BFGS: 202 15:36:34 -374.871051 0.310020 BFGS: 203 15:36:34 -374.874656 0.313401 BFGS: 204 15:36:35 -374.878398 0.318816 BFGS: 205 15:36:35 -374.882284 0.321011 BFGS: 206 15:36:36 -374.886322 0.325862 BFGS: 207 15:36:36 -374.890512 0.326771 BFGS: 208 15:36:37 -374.894854 0.331210 BFGS: 209 15:36:37 -374.899344 0.330775 BFGS: 210 15:36:38 -374.903974 0.334965 BFGS: 211 15:36:38 -374.908735 0.333258 BFGS: 212 15:36:39 -374.913612 0.337280 BFGS: 213 15:36:39 -374.918592 0.334633 BFGS: 214 15:36:40 -374.923890 0.332245 BFGS: 215 15:36:40 -374.941825 0.272492 BFGS: 216 15:36:41 -374.957422 0.290595 BFGS: 217 15:36:42 -374.972601 0.256620 BFGS: 218 15:36:42 -374.987000 0.249010 BFGS: 219 15:36:43 -375.000774 0.225321 BFGS: 220 15:36:44 -375.013660 0.210788 BFGS: 221 15:36:44 -375.085609 0.188973 BFGS: 222 15:36:45 -375.098071 0.221902 BFGS: 223 15:36:46 -375.109812 0.235862 BFGS: 224 15:36:46 -375.120951 0.258219 BFGS: 225 15:36:47 -375.131825 0.273311 BFGS: 226 15:36:47 -375.142715 0.290016 BFGS: 227 15:36:48 -375.154108 0.304794 BFGS: 228 15:36:48 -375.166421 0.320333 BFGS: 229 15:36:49 -375.180002 0.336677 BFGS: 230 15:36:49 -375.195128 0.354659 BFGS: 231 15:36:50 -375.212149 0.375371 BFGS: 232 15:36:51 -375.230496 0.398603 BFGS: 233 15:36:51 -375.259489 0.392602 BFGS: 234 15:36:52 -375.286426 0.385793 BFGS: 235 15:36:53 -375.312818 0.390180 BFGS: 236 15:36:53 -375.339693 0.406134 BFGS: 237 15:36:54 -375.366689 0.476530 BFGS: 238 15:36:55 -375.394592 0.540961 BFGS: 239 15:36:55 -375.423949 0.602023 BFGS: 240 15:36:56 -375.455145 0.659051 BFGS: 241 15:36:57 -375.488479 0.712405 BFGS: 242 15:36:57 -375.524223 0.761712 BFGS: 243 15:36:58 -375.562457 0.806747 BFGS: 244 15:36:58 -375.603919 0.846854 BFGS: 245 15:36:59 -375.648930 0.882778 BFGS: 246 15:36:59 -375.698056 0.912772 BFGS: 247 15:37:00 -375.752042 0.937234 BFGS: 248 15:37:01 -375.811839 0.955447 BFGS: 249 15:37:01 -375.878674 0.967098 BFGS: 250 15:37:02 -375.954136 0.971583 BFGS: 251 15:37:02 -376.040303 0.968261 BFGS: 252 15:37:03 -376.142493 0.956010 BFGS: 253 15:37:03 -376.303597 0.950314 BFGS: 254 15:37:04 -376.444367 0.871300 BFGS: 255 15:37:05 -376.612623 0.955874 BFGS: 256 15:37:05 -376.813983 1.068012 BFGS: 257 15:37:06 -377.053611 1.201120 BFGS: 258 15:37:06 -377.338956 1.352909 BFGS: 259 15:37:07 -377.669042 1.511470 BFGS: 260 15:37:07 -378.035671 1.644608 BFGS: 261 15:37:08 -378.410886 1.657907 BFGS: 262 15:37:08 -378.713064 1.426607 BFGS: 263 15:37:09 -378.922658 1.098345 BFGS: 264 15:37:10 -379.081059 0.857449 BFGS: 265 15:37:10 -379.206753 0.787185 BFGS: 266 15:37:11 -379.312553 0.942576 BFGS: 267 15:37:12 -379.400029 1.067367 BFGS: 268 15:37:12 -379.476332 1.174334 BFGS: 269 15:37:13 -379.540233 1.247748 BFGS: 270 15:37:14 -379.597088 1.301219 BFGS: 271 15:37:14 -379.646499 1.336864 BFGS: 272 15:37:15 -379.690670 1.342283 BFGS: 273 15:37:15 -379.730848 1.342347 BFGS: 274 15:37:16 -379.767474 1.313161 BFGS: 275 15:37:16 -379.801582 1.277908 BFGS: 276 15:37:17 -379.833221 1.218381 BFGS: 277 15:37:17 -379.862995 1.148483 BFGS: 278 15:37:18 -379.890883 1.058660 BFGS: 279 15:37:18 -379.917272 0.955029 BFGS: 280 15:37:19 -379.942120 0.835811 BFGS: 281 15:37:20 -379.965795 0.701480 BFGS: 282 15:37:20 -379.988270 0.559872 BFGS: 283 15:37:21 -380.010140 0.403705 BFGS: 284 15:37:21 -380.030125 0.273701 BFGS: 285 15:37:22 -380.047618 0.307369 BFGS: 286 15:37:23 -380.063068 0.281381 BFGS: 287 15:37:23 -380.078330 0.336473 BFGS: 288 15:37:24 -380.091772 0.266629 BFGS: 289 15:37:24 -380.106618 0.313789 BFGS: 290 15:37:25 -380.120879 0.290141 BFGS: 291 15:37:25 -380.135640 0.294760 BFGS: 292 15:37:26 -380.150179 0.279538 BFGS: 293 15:37:26 -380.164487 0.270053 BFGS: 294 15:37:27 -380.178070 0.252952 BFGS: 295 15:37:27 -380.190754 0.236761 BFGS: 296 15:37:28 -380.202368 0.232523 BFGS: 297 15:37:28 -380.212935 0.237400 BFGS: 298 15:37:29 -380.222539 0.234695 BFGS: 299 15:37:29 -380.231319 0.226173 BFGS: 300 15:37:30 -380.239410 0.212829 BFGS: 301 15:37:30 -380.246937 0.195884 BFGS: 302 15:37:31 -380.253997 0.176192 BFGS: 303 15:37:31 -380.260669 0.158281 BFGS: 304 15:37:32 -380.267010 0.166820 BFGS: 305 15:37:33 -380.273059 0.174431 BFGS: 306 15:37:33 -380.278847 0.181182 BFGS: 307 15:37:33 -380.284394 0.191339 BFGS: 308 15:37:34 -380.289717 0.202736 BFGS: 309 15:37:34 -380.294828 0.214000 BFGS: 310 15:37:34 -380.299741 0.225065 BFGS: 311 15:37:34 -380.304470 0.235890 BFGS: 312 15:37:35 -380.309033 0.246454 BFGS: 313 15:37:36 -380.313450 0.256751 BFGS: 314 15:37:37 -380.317748 0.266783 BFGS: 315 15:37:37 -380.321956 0.276553 BFGS: 316 15:37:38 -380.326114 0.286064 BFGS: 317 15:37:38 -380.330264 0.295311 BFGS: 318 15:37:39 -380.334458 0.304281 BFGS: 319 15:37:39 -380.338749 0.312950 BFGS: 320 15:37:40 -380.343197 0.321284 BFGS: 321 15:37:40 -380.347861 0.346201 BFGS: 322 15:37:41 -380.352799 0.381559 BFGS: 323 15:37:42 -380.358062 0.417074 BFGS: 324 15:37:42 -380.363698 0.452376 BFGS: 325 15:37:43 -380.369744 0.487091 BFGS: 326 15:37:44 -380.376230 0.520856 BFGS: 327 15:37:44 -380.381868 0.553039 BFGS: 328 15:37:45 -380.389345 0.583397 BFGS: 329 15:37:46 -380.397244 0.654798 BFGS: 330 15:37:46 -380.406302 0.681327 BFGS: 331 15:37:46 -380.415844 0.713233 BFGS: 332 15:37:47 -380.425888 0.734759 BFGS: 333 15:37:48 -380.436466 0.753629 BFGS: 334 15:37:48 -380.447531 0.766513 BFGS: 335 15:37:49 -380.459083 0.775926 BFGS: 336 15:37:49 -380.471059 0.780104 BFGS: 337 15:37:50 -380.483415 0.780385 BFGS: 338 15:37:50 -380.496061 0.775430 BFGS: 339 15:37:51 -380.508902 0.766011 BFGS: 340 15:37:51 -380.521806 0.750917 BFGS: 341 15:37:52 -380.534618 0.730415 BFGS: 342 15:37:52 -380.547143 0.703043 BFGS: 343 15:37:53 -380.559152 0.668024 BFGS: 344 15:37:53 -380.570358 0.620430 BFGS: 345 15:37:54 -380.580253 0.533204 BFGS: 346 15:37:55 -380.588261 0.490947 BFGS: 347 15:37:55 -380.594775 0.410638 BFGS: 348 15:37:56 -380.599491 0.331180 BFGS: 349 15:37:56 -380.601795 0.237497 BFGS: 350 15:37:56 -380.604082 0.271613 BFGS: 351 15:37:57 -380.606788 0.320972 BFGS: 352 15:37:58 -380.609426 0.316480 BFGS: 353 15:37:58 -380.611415 0.321763 BFGS: 354 15:37:59 -380.612885 0.310161 BFGS: 355 15:37:59 -380.613871 0.325579 BFGS: 356 15:38:00 -380.614462 0.333646 BFGS: 357 15:38:00 -380.615066 0.365674 BFGS: 358 15:38:00 -380.615532 0.348482 BFGS: 359 15:38:01 -380.617181 0.324983 BFGS: 360 15:38:01 -380.618997 0.318478 BFGS: 361 15:38:02 -380.621126 0.323165 BFGS: 362 15:38:02 -380.623647 0.335614 BFGS: 363 15:38:03 -380.626491 0.352168 BFGS: 364 15:38:03 -380.629540 0.371627 BFGS: 365 15:38:04 -380.632656 0.393114 BFGS: 366 15:38:05 -380.635678 0.416381 BFGS: 367 15:38:05 -380.638408 0.441584 BFGS: 368 15:38:06 -380.640566 0.469910 BFGS: 369 15:38:06 -380.641589 0.494682 BFGS: 370 15:38:06 -380.642172 0.503542 BFGS: 371 15:38:07 -380.643343 0.511627 BFGS: 372 15:38:08 -380.644277 0.502147 BFGS: 373 15:38:08 -380.645564 0.488941 BFGS: 374 15:38:09 -380.645741 0.482434 BFGS: 375 15:38:09 -380.645838 0.479200 BFGS: 376 15:38:10 -380.645857 0.480696 BFGS: 377 15:38:10 -380.645848 0.483845 BFGS: 378 15:38:11 -380.645843 0.485226 BFGS: 379 15:38:11 -380.645834 0.487083 BFGS: 380 15:38:12 -380.645837 0.486719 BFGS: 381 15:38:12 -380.645847 0.485395 BFGS: 382 15:38:13 -380.645852 0.484489 BFGS: 383 15:38:14 -380.645862 0.482298 BFGS: 384 15:38:14 -380.645872 0.479412 BFGS: 385 15:38:15 -380.645888 0.474653 BFGS: 386 15:38:15 -380.644643 0.467721 BFGS: 387 15:38:16 -380.644701 0.455880 BFGS: 388 15:38:16 -380.644858 0.443050 BFGS: 389 15:38:17 -380.645285 0.418945 BFGS: 390 15:38:18 -380.646454 0.384750 BFGS: 391 15:38:18 -380.648795 0.347900 BFGS: 392 15:38:19 -380.652351 0.316216 BFGS: 393 15:38:19 -380.657239 0.287676 BFGS: 394 15:38:20 -380.664706 0.261470 BFGS: 395 15:38:20 -380.671935 0.238441 BFGS: 396 15:38:21 -380.680446 0.215149 BFGS: 397 15:38:22 -380.689996 0.202377 BFGS: 398 15:38:22 -380.700464 0.209183 BFGS: 399 15:38:23 -380.711722 0.213788 BFGS: 400 15:38:24 -380.723643 0.216311 BFGS: 401 15:38:24 -380.736091 0.216851 BFGS: 402 15:38:25 -380.748923 0.215495 BFGS: 403 15:38:25 -380.761989 0.212324 BFGS: 404 15:38:26 -380.775132 0.207407 BFGS: 405 15:38:27 -380.788190 0.200800 BFGS: 406 15:38:27 -380.800998 0.192542 BFGS: 407 15:38:28 -380.813391 0.182646 BFGS: 408 15:38:28 -380.825198 0.171094 BFGS: 409 15:38:29 -380.836251 0.157818 BFGS: 410 15:38:29 -380.846371 0.142676 BFGS: 411 15:38:30 -380.855372 0.125397 BFGS: 412 15:38:30 -380.863044 0.105464 BFGS: 413 15:38:31 -380.869134 0.081774 BFGS: 414 15:38:32 -380.873271 0.051238 BFGS: 415 15:38:32 -380.874466 0.030632 BFGS: 416 15:38:33 -380.874583 0.024470 BFGS: 417 15:38:33 -380.874780 0.004053 BFGS: 418 15:38:34 -380.874777 0.002836 BFGS: 419 15:38:34 -380.874771 0.002813 BFGS: 420 15:38:35 -380.874772 0.001507 BFGS: 421 15:38:36 -380.874776 0.000864 BFGS: 422 15:38:36 -380.874778 0.000477 BFGS: 423 15:38:36 -380.874778 0.000059 BFGS: 424 15:38:37 -380.874778 0.000045 BFGS: 425 15:38:37 -380.874778 0.000011 BFGS: 426 15:38:38 -380.874778 0.000001 BFGS: 427 15:38:38 -380.874778 0.000001 BFGS: 428 15:38:39 -380.874778 0.000000 BFGS: 429 15:38:40 -380.874778 0.000000 BFGS: 430 15:38:40 -380.874778 0.000000 BFGS: 431 15:38:41 -380.874778 0.000000 BFGS: 432 15:38:41 -380.874778 0.000000 BFGS: 433 15:38:42 -380.874778 0.000000 Minimization converged after 433 steps. Maximum force component: 5.608764019666108e-09 eV/Angstrom Maximum stress component: 4.017986506303888e-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] [2.86055778e-01 4.51404933e-01 2.41916617e-02] [5.48595067e-01 8.34650846e-01 2.41916617e-02] [1.65349154e-01 7.13944222e-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] [7.13944222e-01 5.48595067e-01 9.75808338e-01] [4.51404933e-01 1.65349154e-01 9.75808338e-01] [8.34650846e-01 2.86055778e-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 1.25112562e-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([[7.886214568391518, -7.60478393663807e-06, -8.756840433392811e-17], [-3.943100698259692, 6.829665958313843, 2.3016858019075304e-16], [-6.789038490994438e-16, 2.350923399084926e-15, 15.231470020828406]]) forces = [[ 1.67029619e-25 -5.78393891e-25 -3.74737400e-09] [ 1.67031001e-25 -5.78396286e-25 -3.74737400e-09] [ 1.67029619e-25 -5.78393891e-25 -3.74737400e-09] [-1.67031001e-25 5.78396286e-25 3.74737400e-09] [-1.67029619e-25 5.78393891e-25 3.74737400e-09] [-1.67028236e-25 5.78393891e-25 3.74737400e-09] [-1.06436092e-09 2.93553746e-09 6.08265469e-10] [-2.01006955e-09 -2.38953233e-09 6.08265469e-10] [ 3.07443048e-09 -5.46005132e-10 6.08265469e-10] [-1.06436092e-09 2.93553746e-09 6.08265469e-10] [-2.01006955e-09 -2.38953233e-09 6.08265469e-10] [ 3.07443048e-09 -5.46005132e-10 6.08265469e-10] [-1.06436092e-09 2.93553746e-09 6.08265469e-10] [-2.01006955e-09 -2.38953233e-09 6.08265469e-10] [ 3.07443048e-09 -5.46005132e-10 6.08265469e-10] [ 1.06436092e-09 -2.93553746e-09 -6.08265469e-10] [ 2.01006955e-09 2.38953233e-09 -6.08265469e-10] [-3.07443048e-09 5.46005132e-10 -6.08265469e-10] [ 1.06436092e-09 -2.93553746e-09 -6.08265469e-10] [ 2.01006955e-09 2.38953233e-09 -6.08265469e-10] [-3.07443048e-09 5.46005132e-10 -6.08265469e-10] [ 1.06436092e-09 -2.93553746e-09 -6.08265469e-10] [ 2.01006955e-09 2.38953233e-09 -6.08265469e-10] [-3.07443048e-09 5.46005132e-10 -6.08265469e-10] [ 1.13005069e-09 -4.94873062e-09 -4.39095736e-09] [ 3.72070109e-09 3.45301792e-09 -4.39095736e-09] [-4.85075178e-09 1.49571270e-09 -4.39095736e-09] [ 1.13005069e-09 -4.94873062e-09 -4.39095736e-09] [ 3.72070109e-09 3.45301792e-09 -4.39095736e-09] [-4.85075178e-09 1.49571270e-09 -4.39095736e-09] [ 1.13005069e-09 -4.94873062e-09 -4.39095736e-09] [ 3.72070109e-09 3.45301792e-09 -4.39095736e-09] [-4.85075178e-09 1.49571270e-09 -4.39095736e-09] [-1.13005069e-09 4.94873062e-09 4.39095736e-09] [-3.72070109e-09 -3.45301792e-09 4.39095736e-09] [ 4.85075178e-09 -1.49571270e-09 4.39095736e-09] [-1.13005069e-09 4.94873062e-09 4.39095736e-09] [-3.72070109e-09 -3.45301792e-09 4.39095736e-09] [ 4.85075178e-09 -1.49571270e-09 4.39095736e-09] [-1.13005069e-09 4.94873062e-09 4.39095736e-09] [-3.72070109e-09 -3.45301792e-09 4.39095736e-09] [ 4.85075178e-09 -1.49571270e-09 4.39095736e-09] [-4.17318797e-10 -5.60876402e-09 -4.87275987e-10] [ 5.06599152e-09 2.44297333e-09 -4.87275987e-10] [-4.64867273e-09 3.16579069e-09 -4.87275987e-10] [-4.17318797e-10 -5.60876402e-09 -4.87275987e-10] [ 5.06599152e-09 2.44297333e-09 -4.87275987e-10] [-4.64867273e-09 3.16579069e-09 -4.87275987e-10] [-4.17318797e-10 -5.60876402e-09 -4.87275987e-10] [ 5.06599152e-09 2.44297333e-09 -4.87275987e-10] [-4.64867273e-09 3.16579069e-09 -4.87275987e-10] [ 4.17318797e-10 5.60876402e-09 4.87275987e-10] [-5.06599152e-09 -2.44297333e-09 4.87275987e-10] [ 4.64867273e-09 -3.16579069e-09 4.87275987e-10] [ 4.17318797e-10 5.60876402e-09 4.87275987e-10] [-5.06599152e-09 -2.44297333e-09 4.87275987e-10] [ 4.64867273e-09 -3.16579069e-09 4.87275987e-10] [ 4.17318797e-10 5.60876402e-09 4.87275987e-10] [-5.06599152e-09 -2.44297333e-09 4.87275987e-10] [ 4.64867273e-09 -3.16579069e-09 4.87275987e-10] [-4.54938020e-27 1.58302628e-26 1.03059622e-10] [-4.46090210e-27 1.56770139e-26 1.03059622e-10] [-4.51067103e-27 1.57632164e-26 1.03059622e-10] [ 4.46090196e-27 -1.58302627e-26 -1.03059622e-10] [ 4.43878236e-27 -1.58685749e-26 -1.03059622e-10] [ 4.46090196e-27 -1.58302627e-26 -1.03059622e-10] [ 1.32697109e-09 -3.00772654e-09 1.10441956e-09] [ 1.94128204e-09 2.65305394e-09 1.10441956e-09] [-3.26825313e-09 3.54672595e-10 1.10441956e-09] [ 1.32697109e-09 -3.00772654e-09 1.10441956e-09] [ 1.94128204e-09 2.65305394e-09 1.10441956e-09] [-3.26825313e-09 3.54672595e-10 1.10441956e-09] [ 1.32697109e-09 -3.00772654e-09 1.10441956e-09] [ 1.94128204e-09 2.65305394e-09 1.10441956e-09] [-3.26825313e-09 3.54672595e-10 1.10441956e-09] [-1.32697109e-09 3.00772654e-09 -1.10441956e-09] [-1.94128204e-09 -2.65305394e-09 -1.10441956e-09] [ 3.26825313e-09 -3.54672595e-10 -1.10441956e-09] [-1.32697109e-09 3.00772654e-09 -1.10441956e-09] [-1.94128204e-09 -2.65305394e-09 -1.10441956e-09] [ 3.26825313e-09 -3.54672595e-10 -1.10441956e-09] [-1.32697109e-09 3.00772654e-09 -1.10441956e-09] [-1.94128204e-09 -2.65305394e-09 -1.10441956e-09] [ 3.26825313e-09 -3.54672595e-10 -1.10441956e-09]] stress = [-3.04993924e-10 -3.04993924e-10 -4.01798651e-10 -1.22925234e-24 -4.63986623e-25 -5.61270744e-25] energy per atom = -4.467452529061054 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0