element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 21:50:43 -651.267067 0.8727 BFGS: 1 21:50:43 -651.372583 0.4994 BFGS: 2 21:50:43 -651.439609 0.3047 BFGS: 3 21:50:43 -651.472911 0.3465 BFGS: 4 21:50:43 -651.502851 0.3532 BFGS: 5 21:50:43 -651.509625 0.3290 BFGS: 6 21:50:43 -651.513415 0.3042 BFGS: 7 21:50:43 -651.518979 0.2711 BFGS: 8 21:50:43 -651.527872 0.2269 BFGS: 9 21:50:43 -651.537602 0.1952 BFGS: 10 21:50:43 -651.545966 0.1727 BFGS: 11 21:50:44 -651.554949 0.1539 BFGS: 12 21:50:44 -651.563308 0.1462 BFGS: 13 21:50:44 -651.570881 0.1497 BFGS: 14 21:50:44 -651.577577 0.1414 BFGS: 15 21:50:44 -651.582018 0.1197 BFGS: 16 21:50:44 -651.586876 0.1035 BFGS: 17 21:50:44 -651.589794 0.1127 BFGS: 18 21:50:44 -651.591341 0.1092 BFGS: 19 21:50:44 -651.592362 0.0998 BFGS: 20 21:50:44 -651.593029 0.0927 BFGS: 21 21:50:44 -651.594110 0.0825 BFGS: 22 21:50:44 -651.597593 0.0689 BFGS: 23 21:50:44 -651.601439 0.1095 BFGS: 24 21:50:44 -651.605950 0.1306 BFGS: 25 21:50:44 -651.610484 0.1245 BFGS: 26 21:50:44 -651.614660 0.0935 BFGS: 27 21:50:44 -651.617270 0.0327 BFGS: 28 21:50:44 -651.617566 0.0192 BFGS: 29 21:50:44 -651.617620 0.0207 BFGS: 30 21:50:44 -651.617630 0.0208 BFGS: 31 21:50:44 -651.617655 0.0204 BFGS: 32 21:50:44 -651.617704 0.0193 BFGS: 33 21:50:45 -651.617846 0.0203 BFGS: 34 21:50:45 -651.618295 0.0297 BFGS: 35 21:50:45 -651.618891 0.0324 BFGS: 36 21:50:45 -651.619391 0.0208 BFGS: 37 21:50:46 -651.619548 0.0058 BFGS: 38 21:50:46 -651.619510 0.0004 BFGS: 39 21:50:47 -651.619509 0.0000 BFGS: 40 21:50:48 -651.619509 0.0000 BFGS: 41 21:50:49 -651.619511 0.0000 BFGS: 42 21:50:49 -651.619512 0.0000 BFGS: 43 21:50:50 -651.619517 0.0000 BFGS: 44 21:50:50 -651.619512 0.0000 BFGS: 45 21:50:51 -651.619516 0.0000 BFGS: 46 21:50:51 -651.619516 0.0000 BFGS: 47 21:50:52 -651.619514 0.0000 BFGS: 48 21:50:52 -651.619517 0.0000 BFGS: 49 21:50:53 -651.619514 0.0000 BFGS: 50 21:50:54 -651.619514 0.0000 BFGS: 51 21:50:54 -651.619517 0.0000 BFGS: 52 21:50:54 -651.619514 0.0000 BFGS: 53 21:50:54 -651.619640 0.0000 BFGS: 54 21:50:54 -651.619514 0.0001 BFGS: 55 21:50:55 -651.619517 0.0000 BFGS: 56 21:50:55 -651.619655 0.0001 BFGS: 57 21:50:55 -651.619506 0.0000 BFGS: 58 21:50:55 -651.619508 0.0000 BFGS: 59 21:50:56 -651.619520 0.0000 BFGS: 60 21:50:56 -651.619510 0.0000 BFGS: 61 21:50:56 -651.619519 0.0000 BFGS: 62 21:50:57 -651.619511 0.0000 BFGS: 63 21:50:57 -651.619511 0.0000 BFGS: 64 21:50:58 -651.619509 0.0000 BFGS: 65 21:50:58 -651.619514 0.0000 BFGS: 66 21:50:58 -651.619518 0.0000 BFGS: 67 21:50:59 -651.619645 0.0000 BFGS: 68 21:50:59 -651.619501 0.0000 BFGS: 69 21:50:59 -651.619505 0.0000 BFGS: 70 21:51:00 -651.619504 0.0001 BFGS: 71 21:51:00 -651.619513 0.0000 BFGS: 72 21:51:00 -651.619523 0.0000 BFGS: 73 21:51:00 -651.619508 0.0000 BFGS: 74 21:51:00 -651.619508 0.0000 BFGS: 75 21:51:01 -651.619512 0.0000 BFGS: 76 21:51:01 -651.619508 0.0000 BFGS: 77 21:51:01 -651.619511 0.0000 BFGS: 78 21:51:01 -651.619665 0.0001 BFGS: 79 21:51:01 -651.619516 0.0000 BFGS: 80 21:51:01 -651.619508 0.0000 BFGS: 81 21:51:02 -651.619509 0.0000 BFGS: 82 21:51:02 -651.619507 0.0000 BFGS: 83 21:51:03 -651.619508 0.0000 BFGS: 84 21:51:03 -651.619510 0.0000 BFGS: 85 21:51:03 -651.619508 0.0000 BFGS: 86 21:51:04 -651.619508 0.0000 BFGS: 87 21:51:04 -651.619508 0.0000 BFGS: 88 21:51:04 -651.619508 0.0000 BFGS: 89 21:51:05 -651.619514 0.0000 BFGS: 90 21:51:05 -651.619509 0.0000 BFGS: 91 21:51:05 -651.619512 0.0000 BFGS: 92 21:51:05 -651.619513 0.0000 BFGS: 93 21:51:06 -651.619505 0.0000 BFGS: 94 21:51:06 -651.619505 0.0000 BFGS: 95 21:51:07 -651.619504 0.0000 BFGS: 96 21:51:07 -651.619504 0.0000 BFGS: 97 21:51:08 -651.619513 0.0000 BFGS: 98 21:51:08 -651.619502 0.0000 BFGS: 99 21:51:09 -651.619511 0.0000 BFGS: 100 21:51:09 -651.619502 0.0000 BFGS: 101 21:51:10 -651.619504 0.0000 BFGS: 102 21:51:10 -651.619506 0.0000 BFGS: 103 21:51:10 -651.619503 0.0000 BFGS: 104 21:51:11 -651.619506 0.0000 BFGS: 105 21:51:12 -651.619503 0.0000 BFGS: 106 21:51:12 -651.619506 0.0000 BFGS: 107 21:51:12 -651.619503 0.0000 BFGS: 108 21:51:12 -651.619506 0.0000 BFGS: 109 21:51:13 -651.619503 0.0000 BFGS: 110 21:51:13 -651.619507 0.0000 BFGS: 111 21:51:13 -651.619502 0.0000 BFGS: 112 21:51:13 -651.619502 0.0000 BFGS: 113 21:51:14 -651.619501 0.0000 BFGS: 114 21:51:14 -651.619501 0.0000 BFGS: 115 21:51:14 -651.619504 0.0000 BFGS: 116 21:51:14 -651.619502 0.0000 BFGS: 117 21:51:14 -651.619506 0.0000 BFGS: 118 21:51:15 -651.619503 0.0000 BFGS: 119 21:51:16 -651.619507 0.0000 BFGS: 120 21:51:16 -651.619503 0.0000 BFGS: 121 21:51:17 -651.619506 0.0000 BFGS: 122 21:51:17 -651.619503 0.0000 BFGS: 123 21:51:18 -651.619507 0.0000 BFGS: 124 21:51:18 -651.619503 0.0000 BFGS: 125 21:51:18 -651.619506 0.0000 BFGS: 126 21:51:19 -651.619503 0.0000 BFGS: 127 21:51:19 -651.619506 0.0000 BFGS: 128 21:51:20 -651.619503 0.0000 BFGS: 129 21:51:21 -651.619506 0.0000 BFGS: 130 21:51:21 -651.619506 0.0000 BFGS: 131 21:51:22 -651.619504 0.0000 BFGS: 132 21:51:22 -651.619506 0.0000 BFGS: 133 21:51:23 -651.619501 0.0000 BFGS: 134 21:51:23 -651.619506 0.0000 BFGS: 135 21:51:24 -651.619503 0.0000 BFGS: 136 21:51:24 -651.619508 0.0000 BFGS: 137 21:51:25 -651.619648 0.0001 BFGS: 138 21:51:25 -651.619510 0.0000 BFGS: 139 21:51:26 -651.619499 0.0000 BFGS: 140 21:51:26 -651.619502 0.0000 BFGS: 141 21:51:26 -651.619505 0.0000 BFGS: 142 21:51:27 -651.619502 0.0000 BFGS: 143 21:51:27 -651.619505 0.0000 BFGS: 144 21:51:27 -651.619502 0.0000 BFGS: 145 21:51:28 -651.619505 0.0000 BFGS: 146 21:51:29 -651.619502 0.0000 BFGS: 147 21:51:30 -651.619505 0.0000 BFGS: 148 21:51:30 -651.619502 0.0000 BFGS: 149 21:51:31 -651.619505 0.0000 BFGS: 150 21:51:31 -651.619502 0.0000 BFGS: 151 21:51:31 -651.619506 0.0000 BFGS: 152 21:51:32 -651.619516 0.0000 BFGS: 153 21:51:32 -651.619499 0.0000 BFGS: 154 21:51:32 -651.619510 0.0000 BFGS: 155 21:51:33 -651.619508 0.0000 BFGS: 156 21:51:33 -651.619510 0.0000 BFGS: 157 21:51:34 -651.619507 0.0000 BFGS: 158 21:51:34 -651.619504 0.0000 BFGS: 159 21:51:35 -651.619509 0.0000 BFGS: 160 21:51:35 -651.619662 0.0001 BFGS: 161 21:51:35 -651.619506 0.0000 BFGS: 162 21:51:36 -651.619507 0.0013 BFGS: 163 21:51:36 -651.619507 0.0000 BFGS: 164 21:51:37 -651.619507 0.0000 BFGS: 165 21:51:38 -651.619518 0.0000 BFGS: 166 21:51:38 -651.619519 0.0000 BFGS: 167 21:51:38 -651.619513 0.0000 BFGS: 168 21:51:39 -651.619516 0.0000 BFGS: 169 21:51:39 -651.619511 0.0000 BFGS: 170 21:51:39 -651.619514 0.0000 BFGS: 171 21:51:40 -651.619659 0.0001 BFGS: 172 21:51:40 -651.619510 0.0000 BFGS: 173 21:51:41 -651.619505 0.0000 BFGS: 174 21:51:41 -651.619502 0.0000 BFGS: 175 21:51:42 -651.619506 0.0000 BFGS: 176 21:51:42 -651.619506 0.0000 BFGS: 177 21:51:44 -651.619506 0.0000 BFGS: 178 21:51:45 -651.619651 0.0001 BFGS: 179 21:51:45 -651.619503 0.0000 BFGS: 180 21:51:45 -651.619503 0.0000 BFGS: 181 21:51:46 -651.619506 0.0000 BFGS: 182 21:51:46 -651.619506 0.0000 BFGS: 183 21:51:46 -651.619506 0.0000 BFGS: 184 21:51:47 -651.619505 0.0000 BFGS: 185 21:51:47 -651.619505 0.0000 BFGS: 186 21:51:48 -651.619506 0.0000 BFGS: 187 21:51:49 -651.619505 0.0000 BFGS: 188 21:51:49 -651.619506 0.0000 BFGS: 189 21:51:49 -651.619506 0.0000 BFGS: 190 21:51:50 -651.619505 0.0000 BFGS: 191 21:51:51 -651.619506 0.0000 BFGS: 192 21:51:52 -651.619505 0.0000 BFGS: 193 21:51:52 -651.619505 0.0000 BFGS: 194 21:51:53 -651.619506 0.0000 BFGS: 195 21:51:54 -651.619506 0.0000 BFGS: 196 21:51:54 -651.619505 0.0000 BFGS: 197 21:51:55 -651.619505 0.0000 BFGS: 198 21:51:56 -651.619506 0.0000 BFGS: 199 21:51:56 -651.619506 0.0000 BFGS: 200 21:51:57 -651.619505 0.0000 BFGS: 201 21:51:58 -651.619506 0.0000 BFGS: 202 21:51:58 -651.619506 0.0000 BFGS: 203 21:51:59 -651.619505 0.0000 BFGS: 204 21:51:59 -651.619505 0.0000 BFGS: 205 21:51:59 -651.619505 0.0000 BFGS: 206 21:52:00 -651.619505 0.0000 BFGS: 207 21:52:00 -651.619505 0.0000 BFGS: 208 21:52:00 -651.619505 0.0000 BFGS: 209 21:52:01 -651.619506 0.0000 BFGS: 210 21:52:01 -651.619505 0.0000 BFGS: 211 21:52:01 -651.619506 0.0000 BFGS: 212 21:52:02 -651.619505 0.0000 BFGS: 213 21:52:03 -651.619505 0.0000 BFGS: 214 21:52:03 -651.619506 0.0000 BFGS: 215 21:52:03 -651.619506 0.0000 BFGS: 216 21:52:04 -651.619506 0.0000 BFGS: 217 21:52:04 -651.619506 0.0000 BFGS: 218 21:52:04 -651.619506 0.0000 BFGS: 219 21:52:05 -651.619506 0.0000 BFGS: 220 21:52:05 -651.619506 0.0000 BFGS: 221 21:52:05 -651.619506 0.0000 BFGS: 222 21:52:05 -651.619506 0.0000 BFGS: 223 21:52:05 -651.619506 0.0000 BFGS: 224 21:52:06 -651.619506 0.0000 BFGS: 225 21:52:06 -651.619506 0.0000 BFGS: 226 21:52:06 -651.619506 0.0000 BFGS: 227 21:52:07 -651.619506 0.0000 BFGS: 228 21:52:07 -651.619506 0.0000 BFGS: 229 21:52:07 -651.619506 0.0000 BFGS: 230 21:52:08 -651.619506 0.0000 BFGS: 231 21:52:08 -651.619506 0.0000 BFGS: 232 21:52:08 -651.619506 0.0000 BFGS: 233 21:52:09 -651.619506 0.0000 BFGS: 234 21:52:09 -651.619506 0.0000 BFGS: 235 21:52:09 -651.619506 0.0000 BFGS: 236 21:52:10 -651.619506 0.0000 BFGS: 237 21:52:10 -651.619506 0.0000 BFGS: 238 21:52:10 -651.619506 0.0000 BFGS: 239 21:52:10 -651.619506 0.0000 BFGS: 240 21:52:10 -651.619506 0.0000 BFGS: 241 21:52:11 -651.619506 0.0000 BFGS: 242 21:52:11 -651.619506 0.0000 BFGS: 243 21:52:11 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0.0000 BFGS: 270 21:52:24 -651.619506 0.0000 BFGS: 271 21:52:24 -651.619506 0.0000 BFGS: 272 21:52:25 -651.619506 0.0000 BFGS: 273 21:52:26 -651.619506 0.0000 BFGS: 274 21:52:26 -651.619506 0.0000 BFGS: 275 21:52:27 -651.619506 0.0000 BFGS: 276 21:52:27 -651.619506 0.0000 BFGS: 277 21:52:27 -651.619506 0.0000 BFGS: 278 21:52:28 -651.619506 0.0000 BFGS: 279 21:52:29 -651.619506 0.0000 BFGS: 280 21:52:30 -651.619506 0.0000 BFGS: 281 21:52:30 -651.619506 0.0000 BFGS: 282 21:52:31 -651.619506 0.0000 BFGS: 283 21:52:32 -651.619506 0.0000 BFGS: 284 21:52:32 -651.619506 0.0000 BFGS: 285 21:52:33 -651.619506 0.0000 BFGS: 286 21:52:34 -651.619632 0.0000 BFGS: 287 21:52:35 -651.619514 0.0000 BFGS: 288 21:52:36 -651.619506 0.0000 BFGS: 289 21:52:37 -651.619506 0.0000 BFGS: 290 21:52:37 -651.619506 0.0000 BFGS: 291 21:52:38 -651.619506 0.0000 BFGS: 292 21:52:38 -651.619506 0.0000 BFGS: 293 21:52:38 -651.619506 0.0000 BFGS: 294 21:52:39 -651.619506 0.0000 BFGS: 295 21:52:40 -651.619506 0.0000 BFGS: 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0.0000 BFGS: 349 21:53:13 -651.619506 0.0000 BFGS: 350 21:53:13 -651.619652 0.0001 BFGS: 351 21:53:13 -651.619504 0.0000 BFGS: 352 21:53:13 -651.619504 0.0000 BFGS: 353 21:53:13 -651.619507 0.0000 BFGS: 354 21:53:15 -651.619506 0.0000 BFGS: 355 21:53:16 -651.619506 0.0000 BFGS: 356 21:53:16 -651.619506 0.0000 BFGS: 357 21:53:16 -651.619652 0.0001 BFGS: 358 21:53:17 -651.619502 0.0000 BFGS: 359 21:53:18 -651.619507 0.0000 BFGS: 360 21:53:19 -651.619504 0.0000 BFGS: 361 21:53:20 -651.619506 0.0000 BFGS: 362 21:53:21 -651.619506 0.0000 BFGS: 363 21:53:22 -651.619506 0.0000 BFGS: 364 21:53:22 -651.619506 0.0000 BFGS: 365 21:53:22 -651.619506 0.0000 BFGS: 366 21:53:22 -651.619506 0.0000 BFGS: 367 21:53:22 -651.619506 0.0000 BFGS: 368 21:53:23 -651.619506 0.0000 BFGS: 369 21:53:23 -651.619506 0.0000 BFGS: 370 21:53:23 -651.619506 0.0000 BFGS: 371 21:53:24 -651.619506 0.0000 BFGS: 372 21:53:25 -651.619506 0.0000 BFGS: 373 21:53:25 -651.619506 0.0000 BFGS: 374 21:53:26 -651.619506 0.0000 BFGS: 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22:52:30 -651.619506 0.0000 BFGS: 9754 22:52:30 -651.619506 0.0000 BFGS: 9755 22:52:30 -651.619506 0.0000 BFGS: 9756 22:52:30 -651.619506 0.0000 BFGS: 9757 22:52:30 -651.619506 0.0000 BFGS: 9758 22:52:31 -651.619505 0.0000 BFGS: 9759 22:52:31 -651.619506 0.0000 BFGS: 9760 22:52:31 -651.619506 0.0000 BFGS: 9761 22:52:31 -651.619506 0.0000 BFGS: 9762 22:52:31 -651.619651 0.0000 BFGS: 9763 22:52:31 -651.619503 0.0000 BFGS: 9764 22:52:31 -651.619504 0.0000 BFGS: 9765 22:52:31 -651.619505 0.0000 BFGS: 9766 22:52:32 -651.619506 0.0000 BFGS: 9767 22:52:32 -651.619506 0.0000 BFGS: 9768 22:52:32 -651.619506 0.0000 BFGS: 9769 22:52:32 -651.619504 0.0000 BFGS: 9770 22:52:32 -651.619506 0.0000 BFGS: 9771 22:52:33 -651.619506 0.0000 BFGS: 9772 22:52:33 -651.619506 0.0000 BFGS: 9773 22:52:34 -651.619649 0.0000 BFGS: 9774 22:52:34 -651.619508 0.0000 BFGS: 9775 22:52:34 -651.619508 0.0000 BFGS: 9776 22:52:34 -651.619505 0.0000 BFGS: 9777 22:52:34 -651.619507 0.0000 BFGS: 9778 22:52:35 -651.619507 0.0000 BFGS: 9779 22:52:35 -651.619505 0.0000 BFGS: 9780 22:52:35 -651.619506 0.0000 BFGS: 9781 22:52:35 -651.619507 0.0000 BFGS: 9782 22:52:36 -651.619507 0.0000 BFGS: 9783 22:52:36 -651.619505 0.0000 BFGS: 9784 22:52:37 -651.619507 0.0000 BFGS: 9785 22:52:37 -651.619506 0.0000 BFGS: 9786 22:52:37 -651.619650 0.0000 BFGS: 9787 22:52:37 -651.619511 0.0000 BFGS: 9788 22:52:38 -651.619509 0.0000 BFGS: 9789 22:52:38 -651.619508 0.0000 BFGS: 9790 22:52:38 -651.619509 0.0000 BFGS: 9791 22:52:38 -651.619508 0.0000 BFGS: 9792 22:52:39 -651.619509 0.0000 BFGS: 9793 22:52:39 -651.619508 0.0000 BFGS: 9794 22:52:39 -651.619652 0.0000 BFGS: 9795 22:52:39 -651.619513 0.0000 BFGS: 9796 22:52:40 -651.619510 0.0000 BFGS: 9797 22:52:40 -651.619515 0.0000 BFGS: 9798 22:52:41 -651.619515 0.0000 BFGS: 9799 22:52:41 -651.619512 0.0000 BFGS: 9800 22:52:42 -651.619515 0.0000 BFGS: 9801 22:52:42 -651.619512 0.0000 BFGS: 9802 22:52:43 -651.619515 0.0000 BFGS: 9803 22:52:43 -651.619512 0.0000 BFGS: 9804 22:52:43 -651.619514 0.0000 BFGS: 9805 22:52:44 -651.619508 0.0000 BFGS: 9806 22:52:44 -651.619508 0.0000 BFGS: 9807 22:52:45 -651.619508 0.0000 BFGS: 9808 22:52:45 -651.619507 0.0000 BFGS: 9809 22:52:45 -651.619507 0.0000 BFGS: 9810 22:52:45 -651.619508 0.0000 BFGS: 9811 22:52:46 -651.619507 0.0000 BFGS: 9812 22:52:46 -651.619507 0.0000 BFGS: 9813 22:52:46 -651.619506 0.0000 BFGS: 9814 22:52:47 -651.619508 0.0000 BFGS: 9815 22:52:47 -651.619507 0.0000 BFGS: 9816 22:52:47 -651.619507 0.0000 BFGS: 9817 22:52:47 -651.619507 0.0000 BFGS: 9818 22:52:47 -651.619507 0.0000 BFGS: 9819 22:52:47 -651.619507 0.0000 BFGS: 9820 22:52:48 -651.619507 0.0000 BFGS: 9821 22:52:48 -651.619507 0.0000 BFGS: 9822 22:52:48 -651.619507 0.0000 BFGS: 9823 22:52:48 -651.619507 0.0000 BFGS: 9824 22:52:48 -651.619507 0.0000 BFGS: 9825 22:52:48 -651.619507 0.0000 BFGS: 9826 22:52:48 -651.619508 0.0000 BFGS: 9827 22:52:49 -651.619507 0.0000 BFGS: 9828 22:52:49 -651.619504 0.0000 BFGS: 9829 22:52:49 -651.619507 0.0000 BFGS: 9830 22:52:49 -651.619506 0.0000 BFGS: 9831 22:52:49 -651.619507 0.0000 BFGS: 9832 22:52:50 -651.619507 0.0000 BFGS: 9833 22:52:50 -651.619506 0.0000 BFGS: 9834 22:52:50 -651.619504 0.0000 BFGS: 9835 22:52:50 -651.619506 0.0000 BFGS: 9836 22:52:51 -651.619507 0.0000 BFGS: 9837 22:52:51 -651.619506 0.0000 BFGS: 9838 22:52:51 -651.619504 0.0000 BFGS: 9839 22:52:51 -651.619506 0.0000 BFGS: 9840 22:52:51 -651.619505 0.0000 BFGS: 9841 22:52:52 -651.619506 0.0000 BFGS: 9842 22:52:52 -651.619504 0.0000 BFGS: 9843 22:52:52 -651.619652 0.0000 BFGS: 9844 22:52:52 -651.619508 0.0000 BFGS: 9845 22:52:52 -651.619508 0.0000 BFGS: 9846 22:52:52 -651.619652 0.0000 BFGS: 9847 22:52:53 -651.619513 0.0000 BFGS: 9848 22:52:53 -651.619512 0.0000 BFGS: 9849 22:52:53 -651.619512 0.0000 BFGS: 9850 22:52:53 -651.619512 0.0000 BFGS: 9851 22:52:53 -651.619514 0.0000 BFGS: 9852 22:52:54 -651.619512 0.0000 BFGS: 9853 22:52:54 -651.619513 0.0000 BFGS: 9854 22:52:54 -651.619511 0.0000 BFGS: 9855 22:52:54 -651.619507 0.0000 BFGS: 9856 22:52:55 -651.619510 0.0000 BFGS: 9857 22:52:55 -651.619506 0.0000 BFGS: 9858 22:52:55 -651.619510 0.0000 BFGS: 9859 22:52:55 -651.619506 0.0000 BFGS: 9860 22:52:56 -651.619508 0.0000 BFGS: 9861 22:52:56 -651.619508 0.0000 BFGS: 9862 22:52:56 -651.619506 0.0000 BFGS: 9863 22:52:56 -651.619508 0.0000 BFGS: 9864 22:52:56 -651.619505 0.0000 BFGS: 9865 22:52:56 -651.619653 0.0000 BFGS: 9866 22:52:56 -651.619511 0.0000 BFGS: 9867 22:52:57 -651.619509 0.0000 BFGS: 9868 22:52:57 -651.619512 0.0000 BFGS: 9869 22:52:57 -651.619511 0.0000 BFGS: 9870 22:52:57 -651.619510 0.0000 BFGS: 9871 22:52:57 -651.619656 0.0000 BFGS: 9872 22:52:58 -651.619513 0.0000 BFGS: 9873 22:52:58 -651.619511 0.0000 BFGS: 9874 22:52:58 -651.619512 0.0000 BFGS: 9875 22:52:58 -651.619515 0.0000 BFGS: 9876 22:52:58 -651.619514 0.0000 BFGS: 9877 22:52:58 -651.619513 0.0000 BFGS: 9878 22:52:59 -651.619514 0.0000 BFGS: 9879 22:52:59 -651.619513 0.0000 BFGS: 9880 22:52:59 -651.619515 0.0000 BFGS: 9881 22:52:59 -651.619513 0.0000 BFGS: 9882 22:52:59 -651.619514 0.0000 BFGS: 9883 22:52:59 -651.619511 0.0000 BFGS: 9884 22:53:00 -651.619512 0.0000 BFGS: 9885 22:53:00 -651.619510 0.0000 BFGS: 9886 22:53:00 -651.619511 0.0000 BFGS: 9887 22:53:00 -651.619511 0.0000 BFGS: 9888 22:53:00 -651.619509 0.0000 BFGS: 9889 22:53:00 -651.619511 0.0000 BFGS: 9890 22:53:01 -651.619507 0.0000 BFGS: 9891 22:53:01 -651.619506 0.0000 BFGS: 9892 22:53:01 -651.619508 0.0000 BFGS: 9893 22:53:01 -651.619507 0.0000 BFGS: 9894 22:53:02 -651.619507 0.0000 BFGS: 9895 22:53:02 -651.619506 0.0000 BFGS: 9896 22:53:02 -651.619511 0.0000 BFGS: 9897 22:53:03 -651.619507 0.0000 BFGS: 9898 22:53:03 -651.619507 0.0000 BFGS: 9899 22:53:03 -651.619507 0.0000 BFGS: 9900 22:53:03 -651.619507 0.0000 BFGS: 9901 22:53:04 -651.619507 0.0000 BFGS: 9902 22:53:04 -651.619507 0.0000 BFGS: 9903 22:53:04 -651.619507 0.0000 BFGS: 9904 22:53:05 -651.619652 0.0000 BFGS: 9905 22:53:05 -651.619513 0.0000 BFGS: 9906 22:53:06 -651.619513 0.0000 BFGS: 9907 22:53:06 -651.619513 0.0000 BFGS: 9908 22:53:06 -651.619514 0.0000 BFGS: 9909 22:53:06 -651.619513 0.0000 BFGS: 9910 22:53:07 -651.619514 0.0000 BFGS: 9911 22:53:07 -651.619513 0.0000 BFGS: 9912 22:53:07 -651.619514 0.0000 BFGS: 9913 22:53:07 -651.619513 0.0000 BFGS: 9914 22:53:07 -651.619514 0.0000 BFGS: 9915 22:53:07 -651.619511 0.0000 BFGS: 9916 22:53:08 -651.619508 0.0000 BFGS: 9917 22:53:08 -651.619511 0.0000 BFGS: 9918 22:53:08 -651.619504 0.0000 BFGS: 9919 22:53:09 -651.619508 0.0000 BFGS: 9920 22:53:09 -651.619507 0.0000 BFGS: 9921 22:53:09 -651.619507 0.0000 BFGS: 9922 22:53:09 -651.619507 0.0000 BFGS: 9923 22:53:09 -651.619507 0.0000 BFGS: 9924 22:53:10 -651.619507 0.0000 BFGS: 9925 22:53:10 -651.619506 0.0000 BFGS: 9926 22:53:10 -651.619508 0.0000 BFGS: 9927 22:53:10 -651.619507 0.0000 BFGS: 9928 22:53:11 -651.619507 0.0000 BFGS: 9929 22:53:11 -651.619507 0.0000 BFGS: 9930 22:53:11 -651.619507 0.0000 BFGS: 9931 22:53:11 -651.619507 0.0000 BFGS: 9932 22:53:11 -651.619507 0.0000 BFGS: 9933 22:53:12 -651.619652 0.0000 BFGS: 9934 22:53:12 -651.619513 0.0000 BFGS: 9935 22:53:12 -651.619510 0.0000 BFGS: 9936 22:53:12 -651.619515 0.0000 BFGS: 9937 22:53:12 -651.619515 0.0000 BFGS: 9938 22:53:13 -651.619512 0.0000 BFGS: 9939 22:53:13 -651.619514 0.0000 BFGS: 9940 22:53:13 -651.619512 0.0000 BFGS: 9941 22:53:13 -651.619511 0.0000 BFGS: 9942 22:53:14 -651.619514 0.0000 BFGS: 9943 22:53:14 -651.619511 0.0000 BFGS: 9944 22:53:14 -651.619511 0.0000 BFGS: 9945 22:53:14 -651.619510 0.0000 BFGS: 9946 22:53:14 -651.619510 0.0000 BFGS: 9947 22:53:15 -651.619515 0.0000 BFGS: 9948 22:53:15 -651.619511 0.0000 BFGS: 9949 22:53:15 -651.619514 0.0000 BFGS: 9950 22:53:15 -651.619511 0.0000 BFGS: 9951 22:53:16 -651.619514 0.0000 BFGS: 9952 22:53:16 -651.619512 0.0000 BFGS: 9953 22:53:16 -651.619514 0.0000 BFGS: 9954 22:53:16 -651.619512 0.0000 BFGS: 9955 22:53:17 -651.619511 0.0000 BFGS: 9956 22:53:17 -651.619511 0.0000 BFGS: 9957 22:53:17 -651.619515 0.0000 BFGS: 9958 22:53:18 -651.619511 0.0000 BFGS: 9959 22:53:18 -651.619511 0.0000 BFGS: 9960 22:53:18 -651.619513 0.0000 BFGS: 9961 22:53:19 -651.619511 0.0000 BFGS: 9962 22:53:19 -651.619511 0.0000 BFGS: 9963 22:53:19 -651.619510 0.0000 BFGS: 9964 22:53:19 -651.619511 0.0000 BFGS: 9965 22:53:20 -651.619507 0.0000 BFGS: 9966 22:53:20 -651.619507 0.0000 BFGS: 9967 22:53:20 -651.619509 0.0000 BFGS: 9968 22:53:20 -651.619508 0.0000 BFGS: 9969 22:53:21 -651.619505 0.0000 BFGS: 9970 22:53:21 -651.619508 0.0000 BFGS: 9971 22:53:21 -651.619507 0.0000 BFGS: 9972 22:53:21 -651.619507 0.0000 BFGS: 9973 22:53:21 -651.619508 0.0000 BFGS: 9974 22:53:21 -651.619507 0.0000 BFGS: 9975 22:53:22 -651.619505 0.0000 BFGS: 9976 22:53:22 -651.619508 0.0000 BFGS: 9977 22:53:22 -651.619507 0.0000 BFGS: 9978 22:53:22 -651.619505 0.0000 BFGS: 9979 22:53:22 -651.619508 0.0000 BFGS: 9980 22:53:22 -651.619507 0.0000 BFGS: 9981 22:53:23 -651.619504 0.0000 BFGS: 9982 22:53:23 -651.619506 0.0000 BFGS: 9983 22:53:23 -651.619504 0.0000 BFGS: 9984 22:53:23 -651.619506 0.0000 BFGS: 9985 22:53:23 -651.619507 0.0000 BFGS: 9986 22:53:23 -651.619506 0.0000 BFGS: 9987 22:53:23 -651.619506 0.0000 BFGS: 9988 22:53:24 -651.619506 0.0000 BFGS: 9989 22:53:24 -651.619507 0.0000 BFGS: 9990 22:53:24 -651.619506 0.0000 BFGS: 9991 22:53:25 -651.619507 0.0000 BFGS: 9992 22:53:25 -651.619507 0.0000 BFGS: 9993 22:53:25 -651.619506 0.0000 BFGS: 9994 22:53:26 -651.619506 0.0000 BFGS: 9995 22:53:26 -651.619506 0.0000 BFGS: 9996 22:53:26 -651.619506 0.0000 BFGS: 9997 22:53:26 -651.619505 0.0000 BFGS: 9998 22:53:26 -651.619505 0.0000 BFGS: 9999 22:53:27 -651.619506 0.0000 BFGS: 10000 22:53:27 -651.619506 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.841102725853834e-06 eV/Angstrom Maximum stress component: 1.3554449686339316e-07 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.60029467e-33 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.62708198e-33 7.50000000e-01] [2.17642480e-01 0.00000000e+00 0.00000000e+00] [2.82357520e-01 5.00000000e-01 0.00000000e+00] [7.82357520e-01 0.00000000e+00 0.00000000e+00] [7.17642480e-01 5.00000000e-01 0.00000000e+00] [7.82357520e-01 5.00000000e-01 5.00000000e-01] [7.17642480e-01 3.83306527e-37 5.00000000e-01] [2.17642480e-01 5.00000000e-01 5.00000000e-01] [2.82357520e-01 1.65005330e-36 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.16312294e-01] [5.00000000e-01 5.00000000e-01 6.16312294e-01] [1.00000000e+00 0.00000000e+00 3.83687706e-01] [5.00000000e-01 5.00000000e-01 3.83687706e-01] [1.00000000e+00 5.00000000e-01 8.83687706e-01] [5.00000000e-01 0.00000000e+00 8.83687706e-01] [1.00000000e+00 5.00000000e-01 1.16312294e-01] [5.00000000e-01 0.00000000e+00 1.16312294e-01] [2.50000000e-01 2.50000000e-01 6.23024311e-01] [7.50000000e-01 2.50000000e-01 3.76975689e-01] [7.50000000e-01 2.50000000e-01 8.76975689e-01] [2.50000000e-01 2.50000000e-01 1.23024311e-01] [7.50000000e-01 7.50000000e-01 6.23024311e-01] [2.50000000e-01 7.50000000e-01 3.76975689e-01] [2.50000000e-01 7.50000000e-01 8.76975689e-01] [7.50000000e-01 7.50000000e-01 1.23024311e-01] [6.97660491e-01 6.34960100e-02 8.78042776e-01] [8.02339509e-01 4.36503990e-01 8.78042776e-01] [3.02339509e-01 6.34960100e-02 1.21957224e-01] [1.97660491e-01 4.36503990e-01 1.21957224e-01] [3.02339509e-01 4.36503990e-01 6.21957224e-01] [1.97660491e-01 6.34960100e-02 6.21957224e-01] [6.97660491e-01 4.36503990e-01 3.78042776e-01] [8.02339509e-01 6.34960100e-02 3.78042776e-01] [1.97660491e-01 5.63496010e-01 8.78042776e-01] [3.02339509e-01 9.36503990e-01 8.78042776e-01] [8.02339509e-01 5.63496010e-01 1.21957224e-01] [6.97660491e-01 9.36503990e-01 1.21957224e-01] [8.02339509e-01 9.36503990e-01 6.21957224e-01] [6.97660491e-01 5.63496010e-01 6.21957224e-01] [1.97660491e-01 9.36503990e-01 3.78042776e-01] [3.02339509e-01 5.63496010e-01 3.78042776e-01]] cellpar = Cell([7.781246098526358, 8.417047990992781, 11.472735978344453]) forces = [[-4.82737194e-24 -1.74060473e-24 -1.89800495e-22] [ 8.04561989e-24 -3.48120946e-24 0.00000000e+00] [-9.65474387e-24 -6.96241891e-24 2.27760595e-22] [ 3.21824796e-24 0.00000000e+00 -3.79600991e-23] [-4.82737194e-24 3.48120946e-24 0.00000000e+00] [ 8.04561989e-24 1.74060473e-24 -1.13880297e-22] [-9.65474387e-24 -6.96241891e-24 1.13880297e-22] [ 1.28729918e-23 0.00000000e+00 1.51840396e-22] [-3.57136946e-07 0.00000000e+00 0.00000000e+00] [ 3.57136946e-07 3.31994005e-30 1.81007858e-29] [ 3.57136946e-07 0.00000000e+00 0.00000000e+00] [-3.57136946e-07 0.00000000e+00 0.00000000e+00] [ 3.57136946e-07 0.00000000e+00 9.05039289e-30] [-3.57136946e-07 1.45247377e-30 -9.05039289e-30] [-3.57136946e-07 -2.48995504e-30 9.05039289e-30] [ 3.57136946e-07 0.00000000e+00 -9.05039289e-30] [ 0.00000000e+00 0.00000000e+00 -8.93244887e-07] [ 0.00000000e+00 0.00000000e+00 -8.93244887e-07] [ 0.00000000e+00 0.00000000e+00 8.93244887e-07] [ 0.00000000e+00 0.00000000e+00 8.93244887e-07] [ 0.00000000e+00 0.00000000e+00 8.93244887e-07] [ 0.00000000e+00 0.00000000e+00 8.93244887e-07] [ 0.00000000e+00 0.00000000e+00 -8.93244887e-07] [ 0.00000000e+00 0.00000000e+00 -8.93244887e-07] [-3.06916042e-30 -3.98392806e-29 -1.65726769e-07] [ 2.45532834e-29 5.80989509e-30 1.65726769e-07] [-1.84149625e-29 4.14992506e-30 1.65726769e-07] [-2.45532834e-29 -3.98392806e-29 -1.65726769e-07] [-2.14841229e-29 -1.32797602e-29 -1.65726769e-07] [-1.84149625e-29 0.00000000e+00 1.65726769e-07] [-1.87986076e-29 -1.32797602e-29 1.65726769e-07] [ 1.22766417e-29 3.98392806e-29 -1.65726769e-07] [-8.58373713e-08 2.84110273e-06 -2.04098313e-07] [ 8.58373713e-08 -2.84110273e-06 -2.04098313e-07] [ 8.58373713e-08 2.84110273e-06 2.04098313e-07] [-8.58373713e-08 -2.84110273e-06 2.04098313e-07] [ 8.58373713e-08 -2.84110273e-06 2.04098313e-07] [-8.58373713e-08 2.84110273e-06 2.04098313e-07] [-8.58373713e-08 -2.84110273e-06 -2.04098313e-07] [ 8.58373713e-08 2.84110273e-06 -2.04098313e-07] [-8.58373713e-08 2.84110273e-06 -2.04098313e-07] [ 8.58373713e-08 -2.84110273e-06 -2.04098313e-07] [ 8.58373713e-08 2.84110273e-06 2.04098313e-07] [-8.58373713e-08 -2.84110273e-06 2.04098313e-07] [ 8.58373713e-08 -2.84110273e-06 2.04098313e-07] [-8.58373713e-08 2.84110273e-06 2.04098313e-07] [-8.58373713e-08 -2.84110273e-06 -2.04098313e-07] [ 8.58373713e-08 2.84110273e-06 -2.04098313e-07]] stress = [-1.33289215e-08 6.63648148e-08 1.35544497e-07 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.575406378672009 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0