element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 16:48:04 -1381.320024 2.9248 BFGS: 1 16:48:04 -1384.758654 1.5682 BFGS: 2 16:48:04 -1386.152465 0.3664 BFGS: 3 16:48:04 -1386.215208 0.2073 BFGS: 4 16:48:04 -1386.270081 0.1854 BFGS: 5 16:48:04 -1386.322818 0.2185 BFGS: 6 16:48:04 -1386.383198 0.2535 BFGS: 7 16:48:04 -1386.438152 0.2304 BFGS: 8 16:48:04 -1386.481661 0.1807 BFGS: 9 16:48:04 -1386.525142 0.1922 BFGS: 10 16:48:04 -1386.591131 0.2412 BFGS: 11 16:48:04 -1386.680708 0.3548 BFGS: 12 16:48:05 -1386.840068 0.4388 BFGS: 13 16:48:05 -1386.982042 0.3878 BFGS: 14 16:48:05 -1387.097890 0.3477 BFGS: 15 16:48:05 -1387.147898 0.3533 BFGS: 16 16:48:05 -1387.202205 0.3514 BFGS: 17 16:48:05 -1387.301503 0.3569 BFGS: 18 16:48:05 -1387.415833 0.3804 BFGS: 19 16:48:05 -1387.517230 0.4088 BFGS: 20 16:48:05 -1387.599134 0.4371 BFGS: 21 16:48:05 -1387.646509 0.4624 BFGS: 22 16:48:05 -1387.669015 0.4712 BFGS: 23 16:48:05 -1387.724848 0.4839 BFGS: 24 16:48:05 -1387.775437 0.4903 BFGS: 25 16:48:05 -1387.827057 0.4938 BFGS: 26 16:48:05 -1387.880060 0.4955 BFGS: 27 16:48:05 -1387.934477 0.4964 BFGS: 28 16:48:05 -1387.989804 0.4966 BFGS: 29 16:48:05 -1388.045698 0.4964 BFGS: 30 16:48:05 -1388.102544 0.4958 BFGS: 31 16:48:05 -1388.160078 0.4951 BFGS: 32 16:48:05 -1388.221255 0.4942 BFGS: 33 16:48:05 -1388.286926 0.4934 BFGS: 34 16:48:06 -1388.348843 0.4924 BFGS: 35 16:48:06 -1388.411601 0.4914 BFGS: 36 16:48:06 -1388.478157 0.4904 BFGS: 37 16:48:06 -1388.541502 0.4894 BFGS: 38 16:48:06 -1388.600810 0.4879 BFGS: 39 16:48:06 -1388.667885 0.4866 BFGS: 40 16:48:06 -1388.727533 0.4852 BFGS: 41 16:48:06 -1388.789456 0.4834 BFGS: 42 16:48:06 -1388.849129 0.4819 BFGS: 43 16:48:06 -1388.908989 0.4800 BFGS: 44 16:48:06 -1388.972956 0.4785 BFGS: 45 16:48:06 -1389.032617 0.4768 BFGS: 46 16:48:06 -1389.092574 0.4749 BFGS: 47 16:48:06 -1389.156087 0.4732 BFGS: 48 16:48:06 -1389.216166 0.4716 BFGS: 49 16:48:06 -1389.275973 0.4694 BFGS: 50 16:48:06 -1389.335831 0.4677 BFGS: 51 16:48:06 -1389.399789 0.4655 BFGS: 52 16:48:06 -1389.462599 0.4636 BFGS: 53 16:48:06 -1389.525693 0.4618 BFGS: 54 16:48:06 -1389.585135 0.4596 BFGS: 55 16:48:07 -1389.648823 0.4576 BFGS: 56 16:48:07 -1389.711567 0.4557 BFGS: 57 16:48:07 -1389.770815 0.4533 BFGS: 58 16:48:07 -1389.833273 0.4512 BFGS: 59 16:48:07 -1389.896400 0.4489 BFGS: 60 16:48:07 -1389.959337 0.4469 BFGS: 61 16:48:07 -1390.022266 0.4443 BFGS: 62 16:48:08 -1390.085145 0.4423 BFGS: 63 16:48:08 -1390.147288 0.4395 BFGS: 64 16:48:08 -1390.205125 0.4375 BFGS: 65 16:48:08 -1390.267750 0.4339 BFGS: 66 16:48:08 -1390.333844 0.4326 BFGS: 67 16:48:08 -1390.404195 0.4285 BFGS: 68 16:48:08 -1390.461647 0.4275 BFGS: 69 16:48:08 -1390.523877 0.4228 BFGS: 70 16:48:08 -1390.585257 0.4212 BFGS: 71 16:48:08 -1390.653366 0.4174 BFGS: 72 16:48:09 -1390.710338 0.4149 BFGS: 73 16:48:09 -1390.767188 0.4109 BFGS: 74 16:48:09 -1390.823462 0.4078 BFGS: 75 16:48:09 -1390.888249 0.4042 BFGS: 76 16:48:10 -1390.947382 0.4009 BFGS: 77 16:48:10 -1391.006523 0.3969 BFGS: 78 16:48:10 -1391.066009 0.3936 BFGS: 79 16:48:11 -1391.121097 0.3896 BFGS: 80 16:48:11 -1391.179484 0.3856 BFGS: 81 16:48:11 -1391.237408 0.3817 BFGS: 82 16:48:12 -1391.295071 0.3771 BFGS: 83 16:48:12 -1391.352942 0.3733 BFGS: 84 16:48:12 -1391.406271 0.3684 BFGS: 85 16:48:13 -1391.459458 0.3640 BFGS: 86 16:48:13 -1391.516429 0.3590 BFGS: 87 16:48:13 -1391.572557 0.3545 BFGS: 88 16:48:13 -1391.624008 0.3491 BFGS: 89 16:48:14 -1391.675376 0.3443 BFGS: 90 16:48:14 -1391.753526 0.3392 BFGS: 91 16:48:14 -1391.803861 0.3342 BFGS: 92 16:48:14 -1391.857093 0.3282 BFGS: 93 16:48:15 -1391.906043 0.3231 BFGS: 94 16:48:15 -1391.959170 0.3166 BFGS: 95 16:48:15 -1392.006886 0.3117 BFGS: 96 16:48:15 -1392.054386 0.3042 BFGS: 97 16:48:15 -1392.104751 0.2996 BFGS: 98 16:48:15 -1392.151073 0.2913 BFGS: 99 16:48:15 -1392.200539 0.2869 BFGS: 100 16:48:16 -1392.245058 0.2793 BFGS: 101 16:48:16 -1392.291791 0.2754 BFGS: 102 16:48:16 -1392.335178 0.2695 BFGS: 103 16:48:16 -1392.387993 0.2650 BFGS: 104 16:48:16 -1392.436343 0.2593 BFGS: 105 16:48:16 -1392.480025 0.2543 BFGS: 106 16:48:17 -1392.530535 0.2480 BFGS: 107 16:48:17 -1392.569049 0.2431 BFGS: 108 16:48:17 -1392.606923 0.2363 BFGS: 109 16:48:17 -1392.643727 0.2307 BFGS: 110 16:48:17 -1392.692914 0.2234 BFGS: 111 16:48:17 -1392.727435 0.2180 BFGS: 112 16:48:18 -1392.765556 0.2104 BFGS: 113 16:48:18 -1392.806189 0.2043 BFGS: 114 16:48:18 -1392.844180 0.1964 BFGS: 115 16:48:18 -1392.874365 0.1897 BFGS: 116 16:48:18 -1392.906969 0.1813 BFGS: 117 16:48:19 -1392.936858 0.1742 BFGS: 118 16:48:19 -1392.966621 0.1654 BFGS: 119 16:48:19 -1392.995324 0.1578 BFGS: 120 16:48:19 -1393.026330 0.1484 BFGS: 121 16:48:19 -1393.051982 0.1408 BFGS: 122 16:48:20 -1393.076534 0.1308 BFGS: 123 16:48:20 -1393.110706 0.1226 BFGS: 124 16:48:20 -1393.132750 0.1123 BFGS: 125 16:48:20 -1393.153045 0.1033 BFGS: 126 16:48:21 -1393.167652 0.0924 BFGS: 127 16:48:21 -1393.183653 0.0826 BFGS: 128 16:48:21 -1393.202143 0.0707 BFGS: 129 16:48:21 -1393.217829 0.0610 BFGS: 130 16:48:21 -1393.229111 0.0487 BFGS: 131 16:48:22 -1393.234194 0.0391 BFGS: 132 16:48:22 -1393.240967 0.0225 BFGS: 133 16:48:22 -1393.250272 0.0161 BFGS: 134 16:48:22 -1393.250396 0.0093 BFGS: 135 16:48:22 -1393.250408 0.0084 BFGS: 136 16:48:23 -1393.246596 0.0023 BFGS: 137 16:48:23 -1393.246598 0.0013 BFGS: 138 16:48:23 -1393.246596 0.0005 BFGS: 139 16:48:23 -1393.246582 0.0003 BFGS: 140 16:48:23 -1393.246590 0.0001 BFGS: 141 16:48:24 -1393.246625 0.0000 BFGS: 142 16:48:24 -1393.246615 0.0000 BFGS: 143 16:48:24 -1393.246627 0.0000 BFGS: 144 16:48:24 -1393.246623 0.0000 BFGS: 145 16:48:24 -1393.246632 0.0000 BFGS: 146 16:48:25 -1393.246632 0.0000 BFGS: 147 16:48:25 -1393.246633 0.0000 BFGS: 148 16:48:25 -1393.246630 0.0000 BFGS: 149 16:48:25 -1393.246631 0.0000 BFGS: 150 16:48:25 -1393.246627 0.0000 BFGS: 151 16:48:26 -1393.246626 0.0000 BFGS: 152 16:48:26 -1393.246627 0.0000 BFGS: 153 16:48:26 -1393.246611 0.0000 BFGS: 154 16:48:26 -1393.246635 0.0000 BFGS: 155 16:48:26 -1393.246626 0.0000 BFGS: 156 16:48:27 -1393.246617 0.0000 BFGS: 157 16:48:27 -1393.246634 0.0000 BFGS: 158 16:48:27 -1393.246626 0.0000 BFGS: 159 16:48:27 -1393.246633 0.0000 BFGS: 160 16:48:27 -1393.246629 0.0000 BFGS: 161 16:48:28 -1393.246639 0.0000 BFGS: 162 16:48:28 -1393.246629 0.0000 BFGS: 163 16:48:28 -1393.246631 0.0000 BFGS: 164 16:48:28 -1393.246625 0.0000 BFGS: 165 16:48:28 -1393.246630 0.0000 BFGS: 166 16:48:28 -1393.246627 0.0000 BFGS: 167 16:48:29 -1393.246634 0.0000 BFGS: 168 16:48:29 -1393.246597 0.0000 BFGS: 169 16:48:29 -1393.246627 0.0000 BFGS: 170 16:48:29 -1393.246627 0.0000 BFGS: 171 16:48:29 -1393.246636 0.0000 BFGS: 172 16:48:29 -1393.246638 0.0000 BFGS: 173 16:48:30 -1393.246633 0.0000 BFGS: 174 16:48:30 -1393.246638 0.0000 BFGS: 175 16:48:30 -1393.246633 0.0000 BFGS: 176 16:48:30 -1393.246631 0.0000 BFGS: 177 16:48:30 -1393.246626 0.0000 BFGS: 178 16:48:31 -1393.246628 0.0000 BFGS: 179 16:48:31 -1393.246630 0.0000 BFGS: 180 16:48:31 -1393.246628 0.0000 BFGS: 181 16:48:31 -1393.246627 0.0000 BFGS: 182 16:48:31 -1393.246637 0.0000 BFGS: 183 16:48:32 -1393.246632 0.0000 BFGS: 184 16:48:32 -1393.246631 0.0000 BFGS: 185 16:48:32 -1393.246632 0.0000 BFGS: 186 16:48:32 -1393.246631 0.0000 BFGS: 187 16:48:32 -1393.246632 0.0000 BFGS: 188 16:48:33 -1393.246632 0.0000 BFGS: 189 16:48:33 -1393.246632 0.0000 BFGS: 190 16:48:33 -1393.246632 0.0000 BFGS: 191 16:48:33 -1393.246627 0.0000 BFGS: 192 16:48:33 -1393.246632 0.0000 BFGS: 193 16:48:33 -1393.246633 0.0000 BFGS: 194 16:48:34 -1393.246632 0.0000 BFGS: 195 16:48:34 -1393.246628 0.0000 BFGS: 196 16:48:34 -1393.246632 0.0000 BFGS: 197 16:48:34 -1393.246628 0.0000 BFGS: 198 16:48:34 -1393.246632 0.0000 BFGS: 199 16:48:34 -1393.246633 0.0000 BFGS: 200 16:48:35 -1393.246627 0.0000 BFGS: 201 16:48:35 -1393.246633 0.0000 BFGS: 202 16:48:35 -1393.246633 0.0000 BFGS: 203 16:48:35 -1393.246630 0.0000 BFGS: 204 16:48:35 -1393.246632 0.0000 BFGS: 205 16:48:35 -1393.246631 0.0000 BFGS: 206 16:48:36 -1393.246628 0.0000 BFGS: 207 16:48:36 -1393.246632 0.0000 BFGS: 208 16:48:36 -1393.246628 0.0000 BFGS: 209 16:48:36 -1393.246632 0.0000 BFGS: 210 16:48:36 -1393.246631 0.0000 BFGS: 211 16:48:36 -1393.246631 0.0000 BFGS: 212 16:48:37 -1393.246636 0.0000 BFGS: 213 16:48:37 -1393.246634 0.0000 BFGS: 214 16:48:37 -1393.246633 0.0000 BFGS: 215 16:48:37 -1393.246627 0.0000 BFGS: 216 16:48:38 -1393.246627 0.0000 BFGS: 217 16:48:38 -1393.246631 0.0000 BFGS: 218 16:48:38 -1393.246627 0.0000 BFGS: 219 16:48:38 -1393.246632 0.0000 BFGS: 220 16:48:38 -1393.246631 0.0000 BFGS: 221 16:48:39 -1393.246628 0.0000 BFGS: 222 16:48:39 -1393.246632 0.0000 BFGS: 223 16:48:39 -1393.246633 0.0000 BFGS: 224 16:48:39 -1393.246630 0.0000 BFGS: 225 16:48:39 -1393.246632 0.0000 BFGS: 226 16:48:40 -1393.246631 0.0000 BFGS: 227 16:48:40 -1393.246628 0.0000 BFGS: 228 16:48:40 -1393.246632 0.0000 BFGS: 229 16:48:40 -1393.246628 0.0000 BFGS: 230 16:48:40 -1393.246633 0.0000 BFGS: 231 16:48:41 -1393.246630 0.0000 BFGS: 232 16:48:41 -1393.246632 0.0000 BFGS: 233 16:48:41 -1393.246631 0.0000 BFGS: 234 16:48:41 -1393.246628 0.0000 BFGS: 235 16:48:41 -1393.246632 0.0000 BFGS: 236 16:48:42 -1393.246633 0.0000 BFGS: 237 16:48:42 -1393.246630 0.0000 BFGS: 238 16:48:42 -1393.246632 0.0000 BFGS: 239 16:48:42 -1393.246631 0.0000 BFGS: 240 16:48:42 -1393.246628 0.0000 BFGS: 241 16:48:43 -1393.246632 0.0000 BFGS: 242 16:48:43 -1393.246628 0.0000 BFGS: 243 16:48:43 -1393.246633 0.0000 BFGS: 244 16:48:43 -1393.246630 0.0000 BFGS: 245 16:48:43 -1393.246632 0.0000 BFGS: 246 16:48:44 -1393.246631 0.0000 BFGS: 247 16:48:44 -1393.246628 0.0000 BFGS: 248 16:48:44 -1393.246632 0.0000 BFGS: 249 16:48:44 -1393.246628 0.0000 BFGS: 250 16:48:44 -1393.246632 0.0000 BFGS: 251 16:48:45 -1393.246633 0.0000 BFGS: 252 16:48:45 -1393.246630 0.0000 BFGS: 253 16:48:45 -1393.246636 0.0000 BFGS: 254 16:48:45 -1393.246632 0.0000 BFGS: 255 16:48:45 -1393.246626 0.0000 BFGS: 256 16:48:45 -1393.246627 0.0000 BFGS: 257 16:48:46 -1393.246632 0.0000 BFGS: 258 16:48:46 -1393.246631 0.0000 BFGS: 259 16:48:46 -1393.246632 0.0000 BFGS: 260 16:48:46 -1393.246627 0.0000 BFGS: 261 16:48:47 -1393.246633 0.0000 BFGS: 262 16:48:47 -1393.246632 0.0000 BFGS: 263 16:48:47 -1393.246631 0.0000 BFGS: 264 16:48:47 -1393.246631 0.0000 BFGS: 265 16:48:47 -1393.246632 0.0000 BFGS: 266 16:48:48 -1393.246627 0.0000 BFGS: 267 16:48:48 -1393.246633 0.0000 BFGS: 268 16:48:48 -1393.246633 0.0000 BFGS: 269 16:48:48 -1393.246627 0.0000 BFGS: 270 16:48:49 -1393.246633 0.0000 BFGS: 271 16:48:49 -1393.246627 0.0000 BFGS: 272 16:48:49 -1393.246633 0.0000 BFGS: 273 16:48:49 -1393.246633 0.0000 BFGS: 274 16:48:49 -1393.246630 0.0000 BFGS: 275 16:48:50 -1393.246632 0.0000 BFGS: 276 16:48:50 -1393.246631 0.0000 BFGS: 277 16:48:50 -1393.246627 0.0000 BFGS: 278 16:48:50 -1393.246632 0.0000 BFGS: 279 16:48:50 -1393.246628 0.0000 BFGS: 280 16:48:51 -1393.246633 0.0000 BFGS: 281 16:48:51 -1393.246632 0.0000 BFGS: 282 16:48:51 -1393.246631 0.0000 BFGS: 283 16:48:51 -1393.246631 0.0000 BFGS: 284 16:48:52 -1393.246632 0.0000 BFGS: 285 16:48:52 -1393.246627 0.0000 BFGS: 286 16:48:52 -1393.246633 0.0000 BFGS: 287 16:48:52 -1393.246633 0.0000 BFGS: 288 16:48:52 -1393.246627 0.0000 BFGS: 289 16:48:53 -1393.246633 0.0000 BFGS: 290 16:48:53 -1393.246628 0.0000 BFGS: 291 16:48:53 -1393.246632 0.0000 BFGS: 292 16:48:53 -1393.246631 0.0000 BFGS: 293 16:48:54 -1393.246631 0.0000 BFGS: 294 16:48:54 -1393.246632 0.0000 BFGS: 295 16:48:54 -1393.246627 0.0000 BFGS: 296 16:48:54 -1393.246633 0.0000 BFGS: 297 16:48:55 -1393.246633 0.0000 BFGS: 298 16:48:55 -1393.246627 0.0000 BFGS: 299 16:48:55 -1393.246633 0.0000 BFGS: 300 16:48:55 -1393.246627 0.0000 BFGS: 301 16:48:56 -1393.246633 0.0000 BFGS: 302 16:48:56 -1393.246633 0.0000 BFGS: 303 16:48:56 -1393.246630 0.0000 BFGS: 304 16:48:56 -1393.246632 0.0000 BFGS: 305 16:48:56 -1393.246631 0.0000 BFGS: 306 16:48:57 -1393.246627 0.0000 BFGS: 307 16:48:57 -1393.246632 0.0000 BFGS: 308 16:48:57 -1393.246628 0.0000 BFGS: 309 16:48:58 -1393.246633 0.0000 BFGS: 310 16:48:58 -1393.246632 0.0000 BFGS: 311 16:48:58 -1393.246631 0.0000 BFGS: 312 16:48:58 -1393.246631 0.0000 BFGS: 313 16:48:59 -1393.246632 0.0000 BFGS: 314 16:48:59 -1393.246627 0.0000 BFGS: 315 16:48:59 -1393.246633 0.0000 BFGS: 316 16:48:59 -1393.246628 0.0000 BFGS: 317 16:49:00 -1393.246632 0.0000 BFGS: 318 16:49:00 -1393.246628 0.0000 BFGS: 319 16:49:00 -1393.246633 0.0000 BFGS: 320 16:49:01 -1393.246632 0.0000 BFGS: 321 16:49:01 -1393.246631 0.0000 BFGS: 322 16:49:01 -1393.246631 0.0000 BFGS: 323 16:49:02 -1393.246632 0.0000 BFGS: 324 16:49:02 -1393.246627 0.0000 BFGS: 325 16:49:02 -1393.246633 0.0000 BFGS: 326 16:49:02 -1393.246633 0.0000 BFGS: 327 16:49:03 -1393.246627 0.0000 BFGS: 328 16:49:03 -1393.246633 0.0000 BFGS: 329 16:49:03 -1393.246628 0.0000 BFGS: 330 16:49:03 -1393.246632 0.0000 BFGS: 331 16:49:04 -1393.246631 0.0000 BFGS: 332 16:49:04 -1393.246631 0.0000 BFGS: 333 16:49:04 -1393.246632 0.0000 BFGS: 334 16:49:04 -1393.246627 0.0000 BFGS: 335 16:49:04 -1393.246633 0.0000 BFGS: 336 16:49:05 -1393.246633 0.0000 BFGS: 337 16:49:05 -1393.246627 0.0000 BFGS: 338 16:49:05 -1393.246633 0.0000 BFGS: 339 16:49:06 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-1393.246628 0.0000 BFGS: 9857 17:42:20 -1393.246632 0.0000 BFGS: 9858 17:42:20 -1393.246631 0.0000 BFGS: 9859 17:42:20 -1393.246631 0.0000 BFGS: 9860 17:42:21 -1393.246632 0.0000 BFGS: 9861 17:42:21 -1393.246627 0.0000 BFGS: 9862 17:42:21 -1393.246633 0.0000 BFGS: 9863 17:42:21 -1393.246633 0.0000 BFGS: 9864 17:42:21 -1393.246627 0.0000 BFGS: 9865 17:42:21 -1393.246633 0.0000 BFGS: 9866 17:42:21 -1393.246627 0.0000 BFGS: 9867 17:42:22 -1393.246633 0.0000 BFGS: 9868 17:42:22 -1393.246633 0.0000 BFGS: 9869 17:42:22 -1393.246630 0.0000 BFGS: 9870 17:42:22 -1393.246632 0.0000 BFGS: 9871 17:42:22 -1393.246631 0.0000 BFGS: 9872 17:42:22 -1393.246627 0.0000 BFGS: 9873 17:42:23 -1393.246632 0.0000 BFGS: 9874 17:42:23 -1393.246628 0.0000 BFGS: 9875 17:42:23 -1393.246633 0.0000 BFGS: 9876 17:42:23 -1393.246632 0.0000 BFGS: 9877 17:42:23 -1393.246631 0.0000 BFGS: 9878 17:42:24 -1393.246631 0.0000 BFGS: 9879 17:42:24 -1393.246632 0.0000 BFGS: 9880 17:42:24 -1393.246627 0.0000 BFGS: 9881 17:42:24 -1393.246633 0.0000 BFGS: 9882 17:42:24 -1393.246629 0.0000 BFGS: 9883 17:42:24 -1393.246632 0.0000 BFGS: 9884 17:42:24 -1393.246631 0.0000 BFGS: 9885 17:42:25 -1393.246631 0.0000 BFGS: 9886 17:42:25 -1393.246632 0.0000 BFGS: 9887 17:42:25 -1393.246627 0.0000 BFGS: 9888 17:42:25 -1393.246633 0.0000 BFGS: 9889 17:42:25 -1393.246633 0.0000 BFGS: 9890 17:42:25 -1393.246627 0.0000 BFGS: 9891 17:42:25 -1393.246633 0.0000 BFGS: 9892 17:42:25 -1393.246627 0.0000 BFGS: 9893 17:42:26 -1393.246633 0.0000 BFGS: 9894 17:42:26 -1393.246633 0.0000 BFGS: 9895 17:42:26 -1393.246630 0.0000 BFGS: 9896 17:42:26 -1393.246632 0.0000 BFGS: 9897 17:42:26 -1393.246631 0.0000 BFGS: 9898 17:42:27 -1393.246627 0.0000 BFGS: 9899 17:42:27 -1393.246632 0.0000 BFGS: 9900 17:42:27 -1393.246628 0.0000 BFGS: 9901 17:42:28 -1393.246633 0.0000 BFGS: 9902 17:42:28 -1393.246632 0.0000 BFGS: 9903 17:42:28 -1393.246631 0.0000 BFGS: 9904 17:42:29 -1393.246631 0.0000 BFGS: 9905 17:42:29 -1393.246632 0.0000 BFGS: 9906 17:42:29 -1393.246627 0.0000 BFGS: 9907 17:42:30 -1393.246633 0.0000 BFGS: 9908 17:42:30 -1393.246628 0.0000 BFGS: 9909 17:42:30 -1393.246632 0.0000 BFGS: 9910 17:42:31 -1393.246628 0.0000 BFGS: 9911 17:42:31 -1393.246633 0.0000 BFGS: 9912 17:42:32 -1393.246632 0.0000 BFGS: 9913 17:42:33 -1393.246631 0.0000 BFGS: 9914 17:42:33 -1393.246631 0.0000 BFGS: 9915 17:42:33 -1393.246632 0.0000 BFGS: 9916 17:42:34 -1393.246627 0.0000 BFGS: 9917 17:42:34 -1393.246633 0.0000 BFGS: 9918 17:42:34 -1393.246633 0.0000 BFGS: 9919 17:42:35 -1393.246627 0.0000 BFGS: 9920 17:42:35 -1393.246633 0.0000 BFGS: 9921 17:42:35 -1393.246628 0.0000 BFGS: 9922 17:42:35 -1393.246632 0.0000 BFGS: 9923 17:42:35 -1393.246631 0.0000 BFGS: 9924 17:42:36 -1393.246631 0.0000 BFGS: 9925 17:42:36 -1393.246632 0.0000 BFGS: 9926 17:42:36 -1393.246627 0.0000 BFGS: 9927 17:42:36 -1393.246633 0.0000 BFGS: 9928 17:42:36 -1393.246633 0.0000 BFGS: 9929 17:42:36 -1393.246627 0.0000 BFGS: 9930 17:42:37 -1393.246633 0.0000 BFGS: 9931 17:42:37 -1393.246627 0.0000 BFGS: 9932 17:42:37 -1393.246633 0.0000 BFGS: 9933 17:42:37 -1393.246633 0.0000 BFGS: 9934 17:42:37 -1393.246630 0.0000 BFGS: 9935 17:42:37 -1393.246632 0.0000 BFGS: 9936 17:42:37 -1393.246631 0.0000 BFGS: 9937 17:42:38 -1393.246627 0.0000 BFGS: 9938 17:42:38 -1393.246632 0.0000 BFGS: 9939 17:42:38 -1393.246628 0.0000 BFGS: 9940 17:42:38 -1393.246633 0.0000 BFGS: 9941 17:42:38 -1393.246632 0.0000 BFGS: 9942 17:42:39 -1393.246631 0.0000 BFGS: 9943 17:42:39 -1393.246631 0.0000 BFGS: 9944 17:42:39 -1393.246632 0.0000 BFGS: 9945 17:42:39 -1393.246627 0.0000 BFGS: 9946 17:42:40 -1393.246633 0.0000 BFGS: 9947 17:42:40 -1393.246633 0.0000 BFGS: 9948 17:42:41 -1393.246627 0.0000 BFGS: 9949 17:42:41 -1393.246633 0.0000 BFGS: 9950 17:42:41 -1393.246628 0.0000 BFGS: 9951 17:42:41 -1393.246632 0.0000 BFGS: 9952 17:42:41 -1393.246631 0.0000 BFGS: 9953 17:42:42 -1393.246631 0.0000 BFGS: 9954 17:42:42 -1393.246632 0.0000 BFGS: 9955 17:42:42 -1393.246627 0.0000 BFGS: 9956 17:42:43 -1393.246633 0.0000 BFGS: 9957 17:42:43 -1393.246633 0.0000 BFGS: 9958 17:42:43 -1393.246627 0.0000 BFGS: 9959 17:42:43 -1393.246633 0.0000 BFGS: 9960 17:42:44 -1393.246627 0.0000 BFGS: 9961 17:42:44 -1393.246633 0.0000 BFGS: 9962 17:42:44 -1393.246633 0.0000 BFGS: 9963 17:42:44 -1393.246630 0.0000 BFGS: 9964 17:42:44 -1393.246632 0.0000 BFGS: 9965 17:42:44 -1393.246631 0.0000 BFGS: 9966 17:42:45 -1393.246627 0.0000 BFGS: 9967 17:42:45 -1393.246632 0.0000 BFGS: 9968 17:42:45 -1393.246628 0.0000 BFGS: 9969 17:42:45 -1393.246633 0.0000 BFGS: 9970 17:42:46 -1393.246632 0.0000 BFGS: 9971 17:42:46 -1393.246631 0.0000 BFGS: 9972 17:42:46 -1393.246631 0.0000 BFGS: 9973 17:42:47 -1393.246632 0.0000 BFGS: 9974 17:42:47 -1393.246627 0.0000 BFGS: 9975 17:42:47 -1393.246633 0.0000 BFGS: 9976 17:42:47 -1393.246629 0.0000 BFGS: 9977 17:42:47 -1393.246632 0.0000 BFGS: 9978 17:42:48 -1393.246631 0.0000 BFGS: 9979 17:42:48 -1393.246631 0.0000 BFGS: 9980 17:42:48 -1393.246632 0.0000 BFGS: 9981 17:42:49 -1393.246627 0.0000 BFGS: 9982 17:42:49 -1393.246633 0.0000 BFGS: 9983 17:42:49 -1393.246633 0.0000 BFGS: 9984 17:42:49 -1393.246627 0.0000 BFGS: 9985 17:42:49 -1393.246633 0.0000 BFGS: 9986 17:42:49 -1393.246627 0.0000 BFGS: 9987 17:42:50 -1393.246633 0.0000 BFGS: 9988 17:42:50 -1393.246633 0.0000 BFGS: 9989 17:42:50 -1393.246630 0.0000 BFGS: 9990 17:42:50 -1393.246632 0.0000 BFGS: 9991 17:42:51 -1393.246631 0.0000 BFGS: 9992 17:42:51 -1393.246627 0.0000 BFGS: 9993 17:42:51 -1393.246632 0.0000 BFGS: 9994 17:42:51 -1393.246628 0.0000 BFGS: 9995 17:42:51 -1393.246633 0.0000 BFGS: 9996 17:42:51 -1393.246632 0.0000 BFGS: 9997 17:42:52 -1393.246631 0.0000 BFGS: 9998 17:42:52 -1393.246631 0.0000 BFGS: 9999 17:42:52 -1393.246632 0.0000 BFGS: 10000 17:42:53 -1393.246627 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.214995827693124e-08 eV/Angstrom Maximum stress component: 3.981287714649439e-09 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 = [[0.48228709 0.80674898 0.08615744] [0.01771291 0.19325102 0.58615744] [0.51771291 0.30674898 0.41384256] [0.98228709 0.69325102 0.91384256] [0.08615744 0.48228709 0.80674898] [0.58615744 0.01771291 0.19325102] [0.41384256 0.51771291 0.30674898] [0.91384256 0.98228709 0.69325102] [0.80674898 0.08615744 0.48228709] [0.19325102 0.58615744 0.01771291] [0.30674898 0.41384256 0.51771291] [0.69325102 0.91384256 0.98228709] [0.51771291 0.19325102 0.91384256] [0.98228709 0.80674898 0.41384256] [0.48228709 0.69325102 0.58615744] [0.01771291 0.30674898 0.08615744] [0.91384256 0.51771291 0.19325102] [0.41384256 0.98228709 0.80674898] [0.58615744 0.48228709 0.69325102] [0.08615744 0.01771291 0.30674898] [0.19325102 0.91384256 0.51771291] [0.80674898 0.41384256 0.98228709] [0.69325102 0.58615744 0.48228709] [0.30674898 0.08615744 0.01771291] [0.70320258 0.65776024 0.06091249] [0.79679742 0.34223976 0.56091249] [0.29679742 0.15776024 0.43908751] [0.20320258 0.84223976 0.93908751] [0.06091249 0.70320258 0.65776024] [0.56091249 0.79679742 0.34223976] [0.43908751 0.29679742 0.15776024] [0.93908751 0.20320258 0.84223976] [0.65776024 0.06091249 0.70320258] [0.34223976 0.56091249 0.79679742] [0.15776024 0.43908751 0.29679742] [0.84223976 0.93908751 0.20320258] [0.29679742 0.34223976 0.93908751] [0.20320258 0.65776024 0.43908751] [0.70320258 0.84223976 0.56091249] [0.79679742 0.15776024 0.06091249] [0.93908751 0.29679742 0.34223976] [0.43908751 0.20320258 0.65776024] [0.56091249 0.70320258 0.84223976] [0.06091249 0.79679742 0.15776024] [0.34223976 0.93908751 0.29679742] [0.65776024 0.43908751 0.20320258] [0.84223976 0.56091249 0.70320258] [0.15776024 0.06091249 0.79679742] [0.60947978 0.77005822 0.98270352] [0.89052022 0.22994178 0.48270352] [0.39052022 0.27005822 0.51729648] [0.10947978 0.72994178 0.01729648] [0.98270352 0.60947978 0.77005822] [0.48270352 0.89052022 0.22994178] [0.51729648 0.39052022 0.27005822] [0.01729648 0.10947978 0.72994178] [0.77005822 0.98270352 0.60947978] [0.22994178 0.48270352 0.89052022] [0.27005822 0.51729648 0.39052022] [0.72994178 0.01729648 0.10947978] [0.39052022 0.22994178 0.01729648] [0.10947978 0.77005822 0.51729648] [0.60947978 0.72994178 0.48270352] [0.89052022 0.27005822 0.98270352] [0.01729648 0.39052022 0.22994178] [0.51729648 0.10947978 0.77005822] [0.48270352 0.60947978 0.72994178] [0.98270352 0.89052022 0.27005822] [0.22994178 0.01729648 0.39052022] [0.77005822 0.51729648 0.10947978] [0.72994178 0.48270352 0.60947978] [0.27005822 0.98270352 0.89052022]] cellpar = Cell([[9.682482499843346, 7.62877041753706e-37, 0.0], [1.616146880383888e-36, 9.682482499843346, 0.0], [0.0, 0.0, 9.682482499843346]]) forces = [[-8.19295015e-08 5.92564597e-08 1.59158859e-08] [ 8.19295015e-08 -5.92564597e-08 1.59158859e-08] [ 8.19295015e-08 5.92564597e-08 -1.59158859e-08] [-8.19295015e-08 -5.92564597e-08 -1.59158859e-08] [ 1.59158859e-08 -8.19295015e-08 5.92564597e-08] [ 1.59158859e-08 8.19295015e-08 -5.92564597e-08] [-1.59158859e-08 8.19295015e-08 5.92564597e-08] [-1.59158859e-08 -8.19295015e-08 -5.92564597e-08] [ 5.92564597e-08 1.59158859e-08 -8.19295015e-08] [-5.92564597e-08 1.59158859e-08 8.19295015e-08] [ 5.92564597e-08 -1.59158859e-08 8.19295015e-08] [-5.92564597e-08 -1.59158859e-08 -8.19295015e-08] [ 8.19295015e-08 -5.92564597e-08 -1.59158859e-08] [-8.19295015e-08 5.92564597e-08 -1.59158859e-08] [-8.19295015e-08 -5.92564597e-08 1.59158859e-08] [ 8.19295015e-08 5.92564597e-08 1.59158859e-08] [-1.59158859e-08 8.19295015e-08 -5.92564597e-08] [-1.59158859e-08 -8.19295015e-08 5.92564597e-08] [ 1.59158859e-08 -8.19295015e-08 -5.92564597e-08] [ 1.59158859e-08 8.19295015e-08 5.92564597e-08] [-5.92564597e-08 -1.59158859e-08 8.19295015e-08] [ 5.92564597e-08 -1.59158859e-08 -8.19295015e-08] [-5.92564597e-08 1.59158859e-08 -8.19295015e-08] [ 5.92564597e-08 1.59158859e-08 8.19295015e-08] [ 9.21499583e-08 -4.94116926e-08 -9.30039832e-09] [-9.21499583e-08 4.94116926e-08 -9.30039832e-09] [-9.21499583e-08 -4.94116926e-08 9.30039832e-09] [ 9.21499583e-08 4.94116926e-08 9.30039832e-09] [-9.30039832e-09 9.21499583e-08 -4.94116926e-08] [-9.30039832e-09 -9.21499583e-08 4.94116926e-08] [ 9.30039832e-09 -9.21499583e-08 -4.94116926e-08] [ 9.30039832e-09 9.21499583e-08 4.94116926e-08] [-4.94116926e-08 -9.30039832e-09 9.21499583e-08] [ 4.94116926e-08 -9.30039832e-09 -9.21499583e-08] [-4.94116926e-08 9.30039832e-09 -9.21499583e-08] [ 4.94116926e-08 9.30039832e-09 9.21499583e-08] [-9.21499583e-08 4.94116926e-08 9.30039832e-09] [ 9.21499583e-08 -4.94116926e-08 9.30039832e-09] [ 9.21499583e-08 4.94116926e-08 -9.30039832e-09] [-9.21499583e-08 -4.94116926e-08 -9.30039832e-09] [ 9.30039832e-09 -9.21499583e-08 4.94116926e-08] [ 9.30039832e-09 9.21499583e-08 -4.94116926e-08] [-9.30039832e-09 9.21499583e-08 4.94116926e-08] [-9.30039832e-09 -9.21499583e-08 -4.94116926e-08] [ 4.94116926e-08 9.30039832e-09 -9.21499583e-08] [-4.94116926e-08 9.30039832e-09 9.21499583e-08] [ 4.94116926e-08 -9.30039832e-09 9.21499583e-08] [-4.94116926e-08 -9.30039832e-09 -9.21499583e-08] [ 3.64266158e-08 -3.19966945e-08 -3.75868222e-09] [-3.64266158e-08 3.19966945e-08 -3.75868222e-09] [-3.64266158e-08 -3.19966945e-08 3.75868222e-09] [ 3.64266158e-08 3.19966945e-08 3.75868222e-09] [-3.75868222e-09 3.64266158e-08 -3.19966945e-08] [-3.75868222e-09 -3.64266158e-08 3.19966945e-08] [ 3.75868222e-09 -3.64266158e-08 -3.19966945e-08] [ 3.75868222e-09 3.64266158e-08 3.19966945e-08] [-3.19966945e-08 -3.75868222e-09 3.64266158e-08] [ 3.19966945e-08 -3.75868222e-09 -3.64266158e-08] [-3.19966945e-08 3.75868222e-09 -3.64266158e-08] [ 3.19966945e-08 3.75868222e-09 3.64266158e-08] [-3.64266158e-08 3.19966945e-08 3.75868222e-09] [ 3.64266158e-08 -3.19966945e-08 3.75868222e-09] [ 3.64266158e-08 3.19966945e-08 -3.75868222e-09] [-3.64266158e-08 -3.19966945e-08 -3.75868222e-09] [ 3.75868222e-09 -3.64266158e-08 3.19966945e-08] [ 3.75868222e-09 3.64266158e-08 -3.19966945e-08] [-3.75868222e-09 3.64266158e-08 3.19966945e-08] [-3.75868222e-09 -3.64266158e-08 -3.19966945e-08] [ 3.19966945e-08 3.75868222e-09 -3.64266158e-08] [-3.19966945e-08 3.75868222e-09 3.64266158e-08] [ 3.19966945e-08 -3.75868222e-09 3.64266158e-08] [-3.19966945e-08 -3.75868222e-09 -3.64266158e-08]] stress = [-3.98128771e-09 -3.98128771e-09 -3.98128771e-09 0.00000000e+00 0.00000000e+00 -3.76457211e-25] energy per atom = -19.350647597099638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0