element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A8B2C3_oP52_62_2c3d_d_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4466', '1.8473433', '0.58392012', '0.82129257', '0.27924809', '0.62341343', '0.91537065', '0.79727643', '0.9776283', '0.9315697', '0.61971656', '0.96519718', '0.19872719', '0.55860135', '0.96065705', '0.064418078', '0.58479232', '0.39305085', '0.14237287', '0.68792521', '0.12278643', '0.087615355', '0.61719168', '0.10984376'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'Si', 'Si'] representative atom coordinates = [[0.82129257 0.25 0.27924809] [0.62341343 0.25 0.91537065] [0.9315697 0.61971656 0.96519718] [0.19872719 0.55860135 0.96065705] [0.06441808 0.58479232 0.39305085] [0.14237287 0.68792521 0.12278643] [0.79727643 0.25 0.9776283 ] [0.08761536 0.61719168 0.10984376]] spacegroup = 62 cell = [[11.4466, 0, 0], [0, 21.1458, 0], [0, 0, 6.6839]] ========================================= Step Time Energy fmax BFGS: 0 14:05:21 -38.233987 7.5602 BFGS: 1 14:05:21 -46.968189 5.3358 BFGS: 2 14:05:21 -55.603205 3.8508 BFGS: 3 14:05:21 -61.885736 3.2594 BFGS: 4 14:05:21 -67.007286 2.7677 BFGS: 5 14:05:21 -71.370615 2.3447 BFGS: 6 14:05:21 -75.112080 1.9829 BFGS: 7 14:05:21 -78.293690 1.6689 BFGS: 8 14:05:21 -80.954140 1.5112 BFGS: 9 14:05:21 -83.142858 1.3973 BFGS: 10 14:05:21 -84.911071 1.2987 BFGS: 11 14:05:21 -86.266676 1.2189 BFGS: 12 14:05:21 -87.282268 1.1549 BFGS: 13 14:05:21 -88.044294 1.1038 BFGS: 14 14:05:21 -88.620812 1.0624 BFGS: 15 14:05:21 -89.064414 1.0284 BFGS: 16 14:05:21 -89.414665 0.9995 BFGS: 17 14:05:21 -89.700566 0.9745 BFGS: 18 14:05:21 -89.944497 0.9522 BFGS: 19 14:05:21 -90.158061 0.9314 BFGS: 20 14:05:21 -90.350789 0.9121 BFGS: 21 14:05:21 -90.528920 0.8938 BFGS: 22 14:05:21 -90.696517 0.8762 BFGS: 23 14:05:21 -90.856218 0.8592 BFGS: 24 14:05:21 -91.009752 0.8428 BFGS: 25 14:05:21 -91.158278 0.8269 BFGS: 26 14:05:21 -91.302597 0.8114 BFGS: 27 14:05:21 -91.443287 0.7962 BFGS: 28 14:05:21 -91.580784 0.7815 BFGS: 29 14:05:21 -91.715438 0.7671 BFGS: 30 14:05:21 -91.847543 0.7530 BFGS: 31 14:05:21 -91.977354 0.7393 BFGS: 32 14:05:21 -92.105099 0.7258 BFGS: 33 14:05:21 -92.230984 0.7127 BFGS: 34 14:05:21 -92.355197 0.6998 BFGS: 35 14:05:21 -92.477905 0.6871 BFGS: 36 14:05:21 -92.599254 0.6748 BFGS: 37 14:05:21 -92.719366 0.6626 BFGS: 38 14:05:21 -92.838341 0.6507 BFGS: 39 14:05:21 -92.956246 0.6390 BFGS: 40 14:05:22 -93.073124 0.6275 BFGS: 41 14:05:22 -93.188984 0.6162 BFGS: 42 14:05:22 -93.303806 0.6052 BFGS: 43 14:05:22 -93.417539 0.5942 BFGS: 44 14:05:22 -93.530108 0.5835 BFGS: 45 14:05:22 -93.641409 0.5730 BFGS: 46 14:05:22 -93.751321 0.5626 BFGS: 47 14:05:22 -93.859706 0.5524 BFGS: 48 14:05:22 -93.966419 0.5423 BFGS: 49 14:05:22 -94.071311 0.5324 BFGS: 50 14:05:22 -94.174237 0.5226 BFGS: 51 14:05:22 -94.275066 0.5129 BFGS: 52 14:05:22 -94.373681 0.5034 BFGS: 53 14:05:22 -94.469987 0.4940 BFGS: 54 14:05:22 -94.563915 0.4848 BFGS: 55 14:05:22 -94.655425 0.4756 BFGS: 56 14:05:22 -94.744502 0.4666 BFGS: 57 14:05:22 -94.831161 0.4577 BFGS: 58 14:05:22 -94.915440 0.4513 BFGS: 59 14:05:22 -94.997401 0.4563 BFGS: 60 14:05:22 -95.077122 0.4612 BFGS: 61 14:05:22 -95.154697 0.4658 BFGS: 62 14:05:22 -95.230230 0.4701 BFGS: 63 14:05:22 -95.303831 0.4740 BFGS: 64 14:05:22 -95.375613 0.4776 BFGS: 65 14:05:22 -95.445690 0.4806 BFGS: 66 14:05:22 -95.514171 0.4832 BFGS: 67 14:05:22 -95.581162 0.4852 BFGS: 68 14:05:22 -95.646764 0.4866 BFGS: 69 14:05:22 -95.711070 0.4874 BFGS: 70 14:05:22 -95.774165 0.4874 BFGS: 71 14:05:22 -95.836128 0.4867 BFGS: 72 14:05:22 -95.897028 0.4852 BFGS: 73 14:05:22 -95.956930 0.4829 BFGS: 74 14:05:23 -96.015889 0.4798 BFGS: 75 14:05:23 -96.073955 0.4759 BFGS: 76 14:05:23 -96.131173 0.4711 BFGS: 77 14:05:23 -96.187582 0.4654 BFGS: 78 14:05:23 -96.243214 0.4589 BFGS: 79 14:05:23 -96.298102 0.4515 BFGS: 80 14:05:23 -96.352271 0.4433 BFGS: 81 14:05:23 -96.405747 0.4342 BFGS: 82 14:05:24 -96.458551 0.4243 BFGS: 83 14:05:24 -96.510704 0.4136 BFGS: 84 14:05:24 -96.562225 0.4021 BFGS: 85 14:05:24 -96.613133 0.3898 BFGS: 86 14:05:24 -96.663447 0.3769 BFGS: 87 14:05:24 -96.713185 0.3632 BFGS: 88 14:05:24 -96.762369 0.3490 BFGS: 89 14:05:24 -96.811017 0.3342 BFGS: 90 14:05:24 -96.859153 0.3189 BFGS: 91 14:05:24 -96.906800 0.3046 BFGS: 92 14:05:24 -96.953982 0.3020 BFGS: 93 14:05:25 -97.000729 0.3008 BFGS: 94 14:05:25 -97.047069 0.3005 BFGS: 95 14:05:25 -97.093038 0.3000 BFGS: 96 14:05:25 -97.138669 0.2996 BFGS: 97 14:05:25 -97.184004 0.2991 BFGS: 98 14:05:25 -97.229086 0.2986 BFGS: 99 14:05:25 -97.273962 0.2980 BFGS: 100 14:05:25 -97.318685 0.2974 BFGS: 101 14:05:25 -97.363312 0.2966 BFGS: 102 14:05:25 -97.407907 0.2958 BFGS: 103 14:05:25 -97.452537 0.2948 BFGS: 104 14:05:26 -97.497279 0.2937 BFGS: 105 14:05:26 -97.542215 0.2924 BFGS: 106 14:05:26 -97.587435 0.2909 BFGS: 107 14:05:26 -97.633037 0.2892 BFGS: 108 14:05:26 -97.679128 0.2873 BFGS: 109 14:05:26 -97.725819 0.2852 BFGS: 110 14:05:26 -97.773231 0.2979 BFGS: 111 14:05:26 -97.821229 0.3186 BFGS: 112 14:05:26 -97.869571 0.3390 BFGS: 113 14:05:26 -97.918381 0.3587 BFGS: 114 14:05:26 -97.967766 0.3772 BFGS: 115 14:05:26 -98.017813 0.3943 BFGS: 116 14:05:26 -98.068585 0.4096 BFGS: 117 14:05:27 -98.120110 0.4230 BFGS: 118 14:05:27 -98.172380 0.4341 BFGS: 119 14:05:27 -98.225340 0.4426 BFGS: 120 14:05:27 -98.278881 0.4484 BFGS: 121 14:05:27 -98.332841 0.4512 BFGS: 122 14:05:27 -98.386996 0.4508 BFGS: 123 14:05:27 -98.441061 0.4470 BFGS: 124 14:05:27 -98.494694 0.4394 BFGS: 125 14:05:27 -98.547502 0.4280 BFGS: 126 14:05:27 -98.599064 0.4123 BFGS: 127 14:05:27 -98.648969 0.3919 BFGS: 128 14:05:27 -98.696896 0.3661 BFGS: 129 14:05:27 -98.742788 0.3339 BFGS: 130 14:05:28 -98.787276 0.2938 BFGS: 131 14:05:28 -98.832857 0.2433 BFGS: 132 14:05:28 -98.875322 0.1999 BFGS: 133 14:05:28 -98.922604 0.1679 BFGS: 134 14:05:28 -98.968611 0.1890 BFGS: 135 14:05:28 -99.004446 0.1958 BFGS: 136 14:05:28 -99.036861 0.1876 BFGS: 137 14:05:28 -99.057479 0.1804 BFGS: 138 14:05:28 -99.076739 0.1752 BFGS: 139 14:05:29 -99.094180 0.1715 BFGS: 140 14:05:29 -99.110908 0.1687 BFGS: 141 14:05:29 -99.126607 0.1661 BFGS: 142 14:05:29 -99.141871 0.1669 BFGS: 143 14:05:29 -99.156376 0.1676 BFGS: 144 14:05:29 -99.170582 0.1693 BFGS: 145 14:05:29 -99.184205 0.1699 BFGS: 146 14:05:30 -99.197654 0.1715 BFGS: 147 14:05:30 -99.210656 0.1720 BFGS: 148 14:05:30 -99.223601 0.1735 BFGS: 149 14:05:30 -99.236203 0.1738 BFGS: 150 14:05:30 -99.248849 0.1752 BFGS: 151 14:05:30 -99.261219 0.1752 BFGS: 152 14:05:31 -99.273720 0.1765 BFGS: 153 14:05:31 -99.285978 0.1762 BFGS: 154 14:05:31 -99.298436 0.1773 BFGS: 155 14:05:31 -99.310657 0.1766 BFGS: 156 14:05:31 -99.323126 0.1775 BFGS: 157 14:05:31 -99.335346 0.1764 BFGS: 158 14:05:31 -99.347838 0.1771 BFGS: 159 14:05:32 -99.360061 0.1756 BFGS: 160 14:05:32 -99.372546 0.1760 BFGS: 161 14:05:32 -99.384748 0.1742 BFGS: 162 14:05:32 -99.397167 0.1742 BFGS: 163 14:05:33 -99.409293 0.1721 BFGS: 164 14:05:33 -99.421563 0.1716 BFGS: 165 14:05:33 -99.433529 0.1693 BFGS: 166 14:05:33 -99.445550 0.1683 BFGS: 167 14:05:33 -99.457248 0.1658 BFGS: 168 14:05:33 -99.468904 0.1643 BFGS: 169 14:05:33 -99.480209 0.1616 BFGS: 170 14:05:34 -99.491376 0.1597 BFGS: 171 14:05:34 -99.502154 0.1566 BFGS: 172 14:05:34 -99.512705 0.1543 BFGS: 173 14:05:35 -99.522825 0.1511 BFGS: 174 14:05:35 -99.532638 0.1484 BFGS: 175 14:05:35 -99.541982 0.1448 BFGS: 176 14:05:35 -99.550956 0.1418 BFGS: 177 14:05:35 -99.559435 0.1380 BFGS: 178 14:05:35 -99.567510 0.1347 BFGS: 179 14:05:35 -99.575088 0.1307 BFGS: 180 14:05:36 -99.582270 0.1357 BFGS: 181 14:05:36 -99.589001 0.1406 BFGS: 182 14:05:36 -99.595415 0.1454 BFGS: 183 14:05:36 -99.601500 0.1499 BFGS: 184 14:05:36 -99.607450 0.1542 BFGS: 185 14:05:36 -99.613302 0.1581 BFGS: 186 14:05:37 -99.619334 0.1616 BFGS: 187 14:05:37 -99.625599 0.1647 BFGS: 188 14:05:37 -99.632474 0.1673 BFGS: 189 14:05:37 -99.639924 0.1693 BFGS: 190 14:05:37 -99.648467 0.1705 BFGS: 191 14:05:37 -99.657771 0.1711 BFGS: 192 14:05:37 -99.668706 0.1708 BFGS: 193 14:05:38 -99.680201 0.1698 BFGS: 194 14:05:38 -99.694058 0.1674 BFGS: 195 14:05:38 -99.707662 0.1647 BFGS: 196 14:05:38 -99.724439 0.1599 BFGS: 197 14:05:38 -99.740185 0.1550 BFGS: 198 14:05:38 -99.759097 0.1585 BFGS: 199 14:05:39 -99.777040 0.1557 BFGS: 200 14:05:39 -99.797346 0.1637 BFGS: 201 14:05:39 -99.816686 0.1583 BFGS: 202 14:05:39 -99.837501 0.1616 BFGS: 203 14:05:39 -99.856916 0.1667 BFGS: 204 14:05:39 -99.877125 0.1753 BFGS: 205 14:05:39 -99.895220 0.1787 BFGS: 206 14:05:39 -99.913911 0.1855 BFGS: 207 14:05:39 -99.929648 0.1842 BFGS: 208 14:05:39 -99.946818 0.1889 BFGS: 209 14:05:39 -99.960041 0.1789 BFGS: 210 14:05:39 -99.977054 0.1819 BFGS: 211 14:05:40 -99.989491 0.1604 BFGS: 212 14:05:40 -100.007788 0.1553 BFGS: 213 14:05:40 -100.023516 0.1459 BFGS: 214 14:05:40 -100.045276 0.1607 BFGS: 215 14:05:40 -100.063767 0.1630 BFGS: 216 14:05:40 -100.085062 0.1522 BFGS: 217 14:05:40 -100.097053 0.1719 BFGS: 218 14:05:40 -100.111358 0.1802 BFGS: 219 14:05:40 -100.122822 0.1733 BFGS: 220 14:05:41 -100.138241 0.1637 BFGS: 221 14:05:41 -100.152903 0.1515 BFGS: 222 14:05:41 -100.167014 0.1489 BFGS: 223 14:05:41 -100.182062 0.1594 BFGS: 224 14:05:41 -100.195496 0.1481 BFGS: 225 14:05:41 -100.211295 0.1660 BFGS: 226 14:05:42 -100.223882 0.1426 BFGS: 227 14:05:42 -100.239478 0.1556 BFGS: 228 14:05:42 -100.251715 0.1320 BFGS: 229 14:05:42 -100.266018 0.1316 BFGS: 230 14:05:42 -100.277153 0.1075 BFGS: 231 14:05:43 -100.289749 0.1030 BFGS: 232 14:05:43 -100.297866 0.0786 BFGS: 233 14:05:43 -100.306166 0.0948 BFGS: 234 14:05:43 -100.310186 0.1076 BFGS: 235 14:05:44 -100.316176 0.0814 BFGS: 236 14:05:44 -100.326838 0.1210 BFGS: 237 14:05:44 -100.335573 0.1269 BFGS: 238 14:05:44 -100.341406 0.1180 BFGS: 239 14:05:44 -100.351223 0.1583 BFGS: 240 14:05:44 -100.366489 0.1887 BFGS: 241 14:05:44 -100.386479 0.1994 BFGS: 242 14:05:44 -100.401314 0.1954 BFGS: 243 14:05:44 -100.414444 0.1883 BFGS: 244 14:05:45 -100.425941 0.1784 BFGS: 245 14:05:45 -100.435748 0.1668 BFGS: 246 14:05:45 -100.443938 0.1485 BFGS: 247 14:05:45 -100.450595 0.1243 BFGS: 248 14:05:45 -100.455823 0.0899 BFGS: 249 14:05:46 -100.459733 0.0692 BFGS: 250 14:05:46 -100.462632 0.0668 BFGS: 251 14:05:46 -100.464688 0.0757 BFGS: 252 14:05:46 -100.468692 0.1433 BFGS: 253 14:05:46 -100.474206 0.1761 BFGS: 254 14:05:47 -100.485360 0.2661 BFGS: 255 14:05:47 -100.497325 0.2330 BFGS: 256 14:05:47 -100.513881 0.2092 BFGS: 257 14:05:47 -100.528626 0.1798 BFGS: 258 14:05:47 -100.542299 0.1396 BFGS: 259 14:05:48 -100.553468 0.1089 BFGS: 260 14:05:48 -100.562728 0.0685 BFGS: 261 14:05:48 -100.569185 0.0586 BFGS: 262 14:05:48 -100.573746 0.0560 BFGS: 263 14:05:48 -100.575625 0.0488 BFGS: 264 14:05:48 -100.576413 0.0796 BFGS: 265 14:05:48 -100.577317 0.0739 BFGS: 266 14:05:49 -100.580505 0.0566 BFGS: 267 14:05:49 -100.583706 0.0475 BFGS: 268 14:05:49 -100.586730 0.0432 BFGS: 269 14:05:49 -100.589506 0.0428 BFGS: 270 14:05:49 -100.592059 0.0484 BFGS: 271 14:05:50 -100.594424 0.0534 BFGS: 272 14:05:50 -100.596621 0.0594 BFGS: 273 14:05:50 -100.598652 0.0608 BFGS: 274 14:05:50 -100.600503 0.0584 BFGS: 275 14:05:50 -100.602159 0.0526 BFGS: 276 14:05:50 -100.603620 0.0473 BFGS: 277 14:05:51 -100.604945 0.0435 BFGS: 278 14:05:51 -100.606237 0.0402 BFGS: 279 14:05:52 -100.608063 0.0553 BFGS: 280 14:05:52 -100.612107 0.0940 BFGS: 281 14:05:52 -100.617512 0.1287 BFGS: 282 14:05:52 -100.622898 0.1434 BFGS: 283 14:05:53 -100.628653 0.1440 BFGS: 284 14:05:53 -100.634647 0.1327 BFGS: 285 14:05:53 -100.640509 0.1107 BFGS: 286 14:05:53 -100.645688 0.0797 BFGS: 287 14:05:53 -100.649404 0.0508 BFGS: 288 14:05:54 -100.651185 0.0381 BFGS: 289 14:05:54 -100.651662 0.0297 BFGS: 290 14:05:54 -100.652055 0.0294 BFGS: 291 14:05:55 -100.653417 0.0489 BFGS: 292 14:05:55 -100.655723 0.0767 BFGS: 293 14:05:55 -100.658634 0.0928 BFGS: 294 14:05:55 -100.662071 0.1003 BFGS: 295 14:05:55 -100.665936 0.1024 BFGS: 296 14:05:56 -100.670135 0.1009 BFGS: 297 14:05:56 -100.674481 0.0970 BFGS: 298 14:05:57 -100.678384 0.0922 BFGS: 299 14:05:57 -100.681901 0.0869 BFGS: 300 14:05:57 -100.685075 0.0814 BFGS: 301 14:05:57 -100.687932 0.0755 BFGS: 302 14:05:58 -100.690497 0.0695 BFGS: 303 14:05:58 -100.692784 0.0633 BFGS: 304 14:05:58 -100.694813 0.0572 BFGS: 305 14:05:58 -100.696591 0.0504 BFGS: 306 14:05:59 -100.698144 0.0446 BFGS: 307 14:05:59 -100.699459 0.0368 BFGS: 308 14:05:59 -100.700600 0.0334 BFGS: 309 14:05:59 -100.701477 0.0215 BFGS: 310 14:06:00 -100.702303 0.0280 BFGS: 311 14:06:00 -100.702799 0.0199 BFGS: 312 14:06:00 -100.703302 0.0214 BFGS: 313 14:06:01 -100.703682 0.0226 BFGS: 314 14:06:01 -100.704130 0.0272 BFGS: 315 14:06:01 -100.704725 0.0357 BFGS: 316 14:06:01 -100.705576 0.0452 BFGS: 317 14:06:01 -100.706748 0.0561 BFGS: 318 14:06:02 -100.708278 0.0677 BFGS: 319 14:06:02 -100.710167 0.0797 BFGS: 320 14:06:02 -100.712379 0.0914 BFGS: 321 14:06:02 -100.714845 0.1019 BFGS: 322 14:06:02 -100.717474 0.1106 BFGS: 323 14:06:03 -100.720172 0.1169 BFGS: 324 14:06:03 -100.722853 0.1207 BFGS: 325 14:06:03 -100.725449 0.1220 BFGS: 326 14:06:04 -100.727909 0.1211 BFGS: 327 14:06:04 -100.730199 0.1184 BFGS: 328 14:06:04 -100.732299 0.1142 BFGS: 329 14:06:04 -100.734203 0.1088 BFGS: 330 14:06:04 -100.735910 0.1026 BFGS: 331 14:06:05 -100.737429 0.0959 BFGS: 332 14:06:05 -100.738772 0.0889 BFGS: 333 14:06:05 -100.739956 0.0818 BFGS: 334 14:06:06 -100.740998 0.0748 BFGS: 335 14:06:06 -100.741918 0.0679 BFGS: 336 14:06:06 -100.742735 0.0614 BFGS: 337 14:06:06 -100.743466 0.0551 BFGS: 338 14:06:07 -100.744130 0.0493 BFGS: 339 14:06:07 -100.744741 0.0439 BFGS: 340 14:06:07 -100.745311 0.0390 BFGS: 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0.0009 BFGS: 2887 14:12:31 -101.500009 0.0008 BFGS: 2888 14:12:31 -101.500009 0.0008 BFGS: 2889 14:12:31 -101.500009 0.0008 BFGS: 2890 14:12:31 -101.500009 0.0007 BFGS: 2891 14:12:31 -101.500009 0.0007 BFGS: 2892 14:12:31 -101.500009 0.0007 BFGS: 2893 14:12:31 -101.500009 0.0007 BFGS: 2894 14:12:31 -101.500009 0.0006 BFGS: 2895 14:12:31 -101.500009 0.0007 BFGS: 2896 14:12:31 -101.500009 0.0007 BFGS: 2897 14:12:31 -101.500009 0.0007 BFGS: 2898 14:12:31 -101.500009 0.0008 BFGS: 2899 14:12:31 -101.500010 0.0008 BFGS: 2900 14:12:32 -101.500010 0.0008 BFGS: 2901 14:12:32 -101.500010 0.0008 BFGS: 2902 14:12:32 -101.500010 0.0008 BFGS: 2903 14:12:32 -101.500010 0.0009 BFGS: 2904 14:12:32 -101.500010 0.0009 BFGS: 2905 14:12:32 -101.500010 0.0009 BFGS: 2906 14:12:32 -101.500010 0.0009 BFGS: 2907 14:12:32 -101.500010 0.0009 BFGS: 2908 14:12:32 -101.500010 0.0009 BFGS: 2909 14:12:32 -101.500010 0.0009 BFGS: 2910 14:12:32 -101.500010 0.0010 BFGS: 2911 14:12:32 -101.500011 0.0010 BFGS: 2912 14:12:32 -101.500011 0.0010 BFGS: 2913 14:12:32 -101.500011 0.0010 BFGS: 2914 14:12:32 -101.500011 0.0010 BFGS: 2915 14:12:32 -101.500011 0.0010 BFGS: 2916 14:12:32 -101.500011 0.0010 BFGS: 2917 14:12:32 -101.500011 0.0010 BFGS: 2918 14:12:33 -101.500011 0.0010 BFGS: 2919 14:12:33 -101.500011 0.0010 BFGS: 2920 14:12:33 -101.500011 0.0010 BFGS: 2921 14:12:33 -101.500011 0.0010 BFGS: 2922 14:12:33 -101.500012 0.0010 BFGS: 2923 14:12:33 -101.500012 0.0010 BFGS: 2924 14:12:33 -101.500012 0.0010 BFGS: 2925 14:12:33 -101.500012 0.0010 BFGS: 2926 14:12:33 -101.500012 0.0010 BFGS: 2927 14:12:33 -101.500012 0.0010 BFGS: 2928 14:12:33 -101.500012 0.0010 BFGS: 2929 14:12:33 -101.500012 0.0010 BFGS: 2930 14:12:34 -101.500012 0.0010 BFGS: 2931 14:12:34 -101.500012 0.0010 BFGS: 2932 14:12:34 -101.500013 0.0010 BFGS: 2933 14:12:34 -101.500013 0.0010 BFGS: 2934 14:12:34 -101.500013 0.0010 BFGS: 2935 14:12:34 -101.500013 0.0010 BFGS: 2936 14:12:34 -101.500013 0.0009 BFGS: 2937 14:12:34 -101.500013 0.0009 BFGS: 2938 14:12:34 -101.500013 0.0009 BFGS: 2939 14:12:34 -101.500013 0.0009 BFGS: 2940 14:12:34 -101.500013 0.0009 BFGS: 2941 14:12:35 -101.500013 0.0009 BFGS: 2942 14:12:35 -101.500013 0.0009 BFGS: 2943 14:12:35 -101.500014 0.0009 BFGS: 2944 14:12:35 -101.500014 0.0008 BFGS: 2945 14:12:35 -101.500014 0.0009 BFGS: 2946 14:12:35 -101.500014 0.0008 BFGS: 2947 14:12:35 -101.500014 0.0008 BFGS: 2948 14:12:36 -101.500014 0.0008 BFGS: 2949 14:12:36 -101.500014 0.0008 BFGS: 2950 14:12:36 -101.500014 0.0008 BFGS: 2951 14:12:36 -101.500014 0.0008 BFGS: 2952 14:12:36 -101.500014 0.0008 BFGS: 2953 14:12:36 -101.500015 0.0007 BFGS: 2954 14:12:36 -101.500015 0.0007 BFGS: 2955 14:12:36 -101.500015 0.0007 BFGS: 2956 14:12:37 -101.500015 0.0007 BFGS: 2957 14:12:37 -101.500015 0.0007 BFGS: 2958 14:12:37 -101.500015 0.0007 BFGS: 2959 14:12:37 -101.500015 0.0007 BFGS: 2960 14:12:37 -101.500015 0.0006 BFGS: 2961 14:12:37 -101.500015 0.0006 BFGS: 2962 14:12:37 -101.500015 0.0006 BFGS: 2963 14:12:37 -101.500015 0.0006 BFGS: 2964 14:12:37 -101.500015 0.0006 BFGS: 2965 14:12:37 -101.500016 0.0006 BFGS: 2966 14:12:38 -101.500016 0.0005 BFGS: 2967 14:12:38 -101.500016 0.0005 BFGS: 2968 14:12:38 -101.500016 0.0005 BFGS: 2969 14:12:38 -101.500016 0.0005 BFGS: 2970 14:12:38 -101.500016 0.0005 BFGS: 2971 14:12:38 -101.500016 0.0005 BFGS: 2972 14:12:38 -101.500016 0.0004 BFGS: 2973 14:12:38 -101.500016 0.0004 BFGS: 2974 14:12:38 -101.500016 0.0004 BFGS: 2975 14:12:38 -101.500016 0.0004 BFGS: 2976 14:12:38 -101.500016 0.0004 BFGS: 2977 14:12:38 -101.500016 0.0004 BFGS: 2978 14:12:39 -101.500016 0.0003 BFGS: 2979 14:12:39 -101.500016 0.0004 BFGS: 2980 14:12:39 -101.500016 0.0003 BFGS: 2981 14:12:39 -101.500016 0.0003 BFGS: 2982 14:12:39 -101.500016 0.0003 BFGS: 2983 14:12:39 -101.500016 0.0003 BFGS: 2984 14:12:39 -101.500016 0.0003 BFGS: 2985 14:12:39 -101.500016 0.0003 BFGS: 2986 14:12:39 -101.500016 0.0003 BFGS: 2987 14:12:39 -101.500017 0.0002 BFGS: 2988 14:12:39 -101.500017 0.0002 BFGS: 2989 14:12:39 -101.500017 0.0002 BFGS: 2990 14:12:39 -101.500017 0.0002 BFGS: 2991 14:12:39 -101.500017 0.0002 BFGS: 2992 14:12:39 -101.500017 0.0002 BFGS: 2993 14:12:39 -101.500017 0.0002 BFGS: 2994 14:12:39 -101.500017 0.0002 BFGS: 2995 14:12:39 -101.500017 0.0002 BFGS: 2996 14:12:39 -101.500017 0.0002 BFGS: 2997 14:12:39 -101.500017 0.0001 BFGS: 2998 14:12:39 -101.500017 0.0001 BFGS: 2999 14:12:39 -101.500017 0.0001 BFGS: 3000 14:12:39 -101.500017 0.0001 BFGS: 3001 14:12:39 -101.500017 0.0001 BFGS: 3002 14:12:40 -101.500017 0.0001 BFGS: 3003 14:12:40 -101.500017 0.0001 BFGS: 3004 14:12:40 -101.500017 0.0001 BFGS: 3005 14:12:40 -101.500017 0.0001 BFGS: 3006 14:12:40 -101.500017 0.0001 BFGS: 3007 14:12:40 -101.500017 0.0001 BFGS: 3008 14:12:40 -101.500017 0.0001 BFGS: 3009 14:12:40 -101.500017 0.0001 BFGS: 3010 14:12:40 -101.500017 0.0001 BFGS: 3011 14:12:40 -101.500017 0.0001 BFGS: 3012 14:12:40 -101.500017 0.0001 BFGS: 3013 14:12:40 -101.500017 0.0001 BFGS: 3014 14:12:40 -101.500016 0.0001 BFGS: 3015 14:12:40 -101.500016 0.0001 BFGS: 3016 14:12:40 -101.500016 0.0001 BFGS: 3017 14:12:41 -101.500016 0.0001 BFGS: 3018 14:12:41 -101.500016 0.0000 BFGS: 3019 14:12:41 -101.500016 0.0001 BFGS: 3020 14:12:41 -101.500016 0.0000 BFGS: 3021 14:12:41 -101.500016 0.0001 BFGS: 3022 14:12:41 -101.500016 0.0000 BFGS: 3023 14:12:41 -101.500016 0.0000 BFGS: 3024 14:12:41 -101.500016 0.0000 BFGS: 3025 14:12:41 -101.500016 0.0000 BFGS: 3026 14:12:41 -101.500016 0.0000 BFGS: 3027 14:12:41 -101.500016 0.0000 BFGS: 3028 14:12:41 -101.500016 0.0000 BFGS: 3029 14:12:41 -101.500016 0.0000 BFGS: 3030 14:12:41 -101.500016 0.0000 BFGS: 3031 14:12:41 -101.500016 0.0000 BFGS: 3032 14:12:41 -101.500016 0.0000 BFGS: 3033 14:12:41 -101.500016 0.0000 BFGS: 3034 14:12:42 -101.500016 0.0000 BFGS: 3035 14:12:42 -101.500016 0.0000 BFGS: 3036 14:12:42 -101.500016 0.0000 BFGS: 3037 14:12:42 -101.500016 0.0000 BFGS: 3038 14:12:42 -101.500016 0.0000 BFGS: 3039 14:12:42 -101.500016 0.0000 BFGS: 3040 14:12:43 -101.500016 0.0000 BFGS: 3041 14:12:43 -101.500016 0.0000 BFGS: 3042 14:12:43 -101.500016 0.0000 BFGS: 3043 14:12:43 -101.500016 0.0000 BFGS: 3044 14:12:43 -101.500016 0.0000 BFGS: 3045 14:12:43 -101.500016 0.0000 BFGS: 3046 14:12:43 -101.500016 0.0000 BFGS: 3047 14:12:43 -101.500016 0.0000 BFGS: 3048 14:12:43 -101.500016 0.0000 BFGS: 3049 14:12:43 -101.500016 0.0000 BFGS: 3050 14:12:44 -101.500016 0.0000 BFGS: 3051 14:12:44 -101.500016 0.0000 BFGS: 3052 14:12:44 -101.500016 0.0000 BFGS: 3053 14:12:44 -101.500016 0.0000 BFGS: 3054 14:12:44 -101.500016 0.0000 BFGS: 3055 14:12:44 -101.500016 0.0000 BFGS: 3056 14:12:44 -101.500016 0.0000 BFGS: 3057 14:12:44 -101.500016 0.0000 BFGS: 3058 14:12:44 -101.500016 0.0000 BFGS: 3059 14:12:44 -101.500016 0.0000 BFGS: 3060 14:12:44 -101.500016 0.0000 BFGS: 3061 14:12:44 -101.500016 0.0000 BFGS: 3062 14:12:44 -101.500016 0.0000 BFGS: 3063 14:12:45 -101.500016 0.0000 BFGS: 3064 14:12:45 -101.500016 0.0000 BFGS: 3065 14:12:45 -101.500016 0.0000 BFGS: 3066 14:12:45 -101.500016 0.0000 BFGS: 3067 14:12:45 -101.500016 0.0000 BFGS: 3068 14:12:45 -101.500016 0.0000 BFGS: 3069 14:12:45 -101.500016 0.0000 BFGS: 3070 14:12:45 -101.500016 0.0000 BFGS: 3071 14:12:45 -101.500016 0.0000 BFGS: 3072 14:12:45 -101.500016 0.0000 BFGS: 3073 14:12:45 -101.500016 0.0000 BFGS: 3074 14:12:45 -101.500016 0.0000 BFGS: 3075 14:12:45 -101.500016 0.0000 BFGS: 3076 14:12:46 -101.500016 0.0000 BFGS: 3077 14:12:46 -101.500016 0.0000 BFGS: 3078 14:12:46 -101.500016 0.0000 BFGS: 3079 14:12:46 -101.500016 0.0000 BFGS: 3080 14:12:46 -101.500016 0.0000 BFGS: 3081 14:12:46 -101.500016 0.0000 BFGS: 3082 14:12:46 -101.500016 0.0000 Minimization converged after 3082 steps. Maximum force component: 2.658196838886301e-09 eV/Angstrom Maximum stress component: 9.556875285887715e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.11867538e-01 2.50000000e-01 4.04145337e-01] [2.88132462e-01 7.50000000e-01 9.04145337e-01] [7.88132462e-01 7.50000000e-01 5.95854663e-01] [7.11867538e-01 2.50000000e-01 9.58546626e-02] [7.29942362e-03 2.50000000e-01 8.76666086e-01] [4.92700576e-01 7.50000000e-01 3.76666086e-01] [9.92700576e-01 7.50000000e-01 1.23333914e-01] [5.07299424e-01 2.50000000e-01 6.23333914e-01] [5.20107589e-01 7.13481409e-01 8.31076547e-01] [9.79892411e-01 2.86518591e-01 3.31076547e-01] [4.79892411e-01 2.13481409e-01 1.68923453e-01] [2.01075893e-02 7.86518591e-01 6.68923453e-01] [4.79892411e-01 2.86518591e-01 1.68923453e-01] [2.01075893e-02 7.13481409e-01 6.68923453e-01] [5.20107589e-01 7.86518591e-01 8.31076547e-01] [9.79892411e-01 2.13481409e-01 3.31076547e-01] [7.39568410e-01 4.36847341e-01 4.99999998e-01] [7.60431590e-01 5.63152659e-01 9.99999998e-01] [2.60431590e-01 9.36847341e-01 5.00000002e-01] [2.39568410e-01 6.31526590e-02 1.64964203e-09] [2.60431590e-01 5.63152659e-01 5.00000002e-01] [2.39568410e-01 4.36847341e-01 1.64964203e-09] [7.39568410e-01 6.31526590e-02 4.99999998e-01] [7.60431590e-01 9.36847341e-01 9.99999998e-01] [7.51915456e-01 6.89986131e-01 4.53904025e-01] [7.48084544e-01 3.10013869e-01 9.53904025e-01] [2.48084544e-01 1.89986131e-01 5.46095975e-01] [2.51915456e-01 8.10013869e-01 4.60959748e-02] [2.48084544e-01 3.10013869e-01 5.46095975e-01] [2.51915456e-01 6.89986131e-01 4.60959748e-02] [7.51915456e-01 8.10013869e-01 4.53904025e-01] [7.48084544e-01 1.89986131e-01 9.53904025e-01] [7.32158605e-01 7.32244721e-01 9.84207648e-02] [7.67841395e-01 2.67755279e-01 5.98420765e-01] [2.67841395e-01 2.32244721e-01 9.01579235e-01] [2.32158605e-01 7.67755279e-01 4.01579235e-01] [2.67841395e-01 2.67755279e-01 9.01579235e-01] [2.32158605e-01 7.32244721e-01 4.01579235e-01] [7.32158605e-01 7.67755279e-01 9.84207648e-02] [7.67841395e-01 2.32244721e-01 5.98420765e-01] [3.26130268e-01 2.50000000e-01 9.57500995e-01] [1.73869732e-01 7.50000000e-01 4.57500995e-01] [6.73869732e-01 7.50000000e-01 4.24990046e-02] [8.26130268e-01 2.50000000e-01 5.42499005e-01] [8.08175367e-01 7.19609962e-01 9.89274806e-01] [6.91824633e-01 2.80390038e-01 4.89274806e-01] [1.91824633e-01 2.19609962e-01 1.07251937e-02] [3.08175367e-01 7.80390038e-01 5.10725194e-01] [1.91824633e-01 2.80390038e-01 1.07251937e-02] [3.08175367e-01 7.19609962e-01 5.10725194e-01] [8.08175367e-01 7.80390038e-01 9.89274806e-01] [6.91824633e-01 2.19609962e-01 4.89274806e-01]] cellpar = Cell([[13.93540900406691, 6.92598867778454e-30, 0.0], [3.446769076098732e-29, 75.03875793634604, 0.0], [0.0, 0.0, 6.751045174154653]]) forces = [[-1.21401511e-10 1.62786642e-28 3.95968819e-10] [ 1.21401511e-10 1.18390285e-28 3.95968819e-10] [ 1.21401511e-10 -5.91951425e-29 -3.95968819e-10] [-1.21401511e-10 -9.98918030e-29 -3.95968819e-10] [-9.89327455e-11 6.65945353e-29 -1.06315569e-09] [ 9.89327455e-11 -5.91951425e-29 -1.06315569e-09] [ 9.89327455e-11 -5.91951425e-29 1.06315569e-09] [-9.89327455e-11 4.06966605e-29 1.06315569e-09] [ 1.63559858e-10 -4.41322790e-11 3.18466737e-10] [-1.63559858e-10 4.41322790e-11 3.18466737e-10] [-1.63559858e-10 -4.41322790e-11 -3.18466737e-10] [ 1.63559858e-10 4.41322790e-11 -3.18466737e-10] [-1.63559858e-10 4.41322790e-11 -3.18466737e-10] [ 1.63559858e-10 -4.41322790e-11 -3.18466737e-10] [ 1.63559858e-10 4.41322790e-11 3.18466737e-10] [-1.63559858e-10 -4.41322790e-11 3.18466737e-10] [-1.00827952e-15 8.08619273e-14 2.77224429e-12] [ 1.00827952e-15 -8.08619273e-14 2.77224429e-12] [ 1.00827952e-15 8.08619273e-14 -2.77224429e-12] [-1.00827952e-15 -8.08619273e-14 -2.77224429e-12] [ 1.00827952e-15 -8.08619273e-14 -2.77224429e-12] [-1.00827952e-15 8.08619273e-14 -2.77224429e-12] [-1.00827952e-15 -8.08619273e-14 2.77224429e-12] [ 1.00827952e-15 8.08619273e-14 2.77224429e-12] [-2.26066239e-10 -1.68282722e-10 -1.89028134e-10] [ 2.26066239e-10 1.68282722e-10 -1.89028134e-10] [ 2.26066239e-10 -1.68282722e-10 1.89028134e-10] [-2.26066239e-10 1.68282722e-10 1.89028134e-10] [ 2.26066239e-10 1.68282722e-10 1.89028134e-10] [-2.26066239e-10 -1.68282722e-10 1.89028134e-10] [-2.26066239e-10 1.68282722e-10 -1.89028134e-10] [ 2.26066239e-10 -1.68282722e-10 -1.89028134e-10] [-3.57473670e-10 -2.65819684e-09 1.37858461e-09] [ 3.57473670e-10 2.65819684e-09 1.37858461e-09] [ 3.57473670e-10 -2.65819684e-09 -1.37858461e-09] [-3.57473670e-10 2.65819684e-09 -1.37858461e-09] [ 3.57473670e-10 2.65819684e-09 -1.37858461e-09] [-3.57473670e-10 -2.65819684e-09 -1.37858461e-09] [-3.57473670e-10 2.65819684e-09 1.37858461e-09] [ 3.57473670e-10 -2.65819684e-09 1.37858461e-09] [ 2.11165654e-09 5.91951425e-29 1.42791146e-09] [-2.11165654e-09 -1.04950700e-39 1.42791146e-09] [-2.11165654e-09 -1.04950700e-39 -1.42791146e-09] [ 2.11165654e-09 5.91951425e-29 -1.42791146e-09] [ 1.36564040e-09 -1.75926717e-09 -8.72865923e-10] [-1.36564040e-09 1.75926717e-09 -8.72865923e-10] [-1.36564040e-09 -1.75926717e-09 8.72865923e-10] [ 1.36564040e-09 1.75926717e-09 8.72865923e-10] [-1.36564040e-09 1.75926717e-09 8.72865923e-10] [ 1.36564040e-09 -1.75926717e-09 8.72865923e-10] [ 1.36564040e-09 1.75926717e-09 -8.72865923e-10] [-1.36564040e-09 -1.75926717e-09 -8.72865923e-10]] stress = [-4.44934377e-12 -9.55687529e-12 -3.05499977e-12 0.00000000e+00 0.00000000e+00 -1.25240418e-40] energy per atom = -1.9188839783710014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0