element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] 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 = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 13:20:56 -1413.038058 3.0051 BFGS: 1 13:20:56 -1416.926529 1.4349 BFGS: 2 13:20:57 -1417.981860 0.6820 BFGS: 3 13:20:57 -1418.442379 0.4301 BFGS: 4 13:20:58 -1418.577278 0.3504 BFGS: 5 13:20:58 -1418.673462 0.1803 BFGS: 6 13:20:58 -1418.718851 0.1606 BFGS: 7 13:20:59 -1418.738939 0.1239 BFGS: 8 13:20:59 -1418.745894 0.1196 BFGS: 9 13:20:59 -1418.749397 0.1163 BFGS: 10 13:21:00 -1418.751987 0.1115 BFGS: 11 13:21:00 -1418.753752 0.1056 BFGS: 12 13:21:00 -1418.755426 0.0997 BFGS: 13 13:21:00 -1418.757766 0.0951 BFGS: 14 13:21:00 -1418.759616 0.0936 BFGS: 15 13:21:01 -1418.761963 0.0945 BFGS: 16 13:21:01 -1418.765088 0.0960 BFGS: 17 13:21:01 -1418.771137 0.0989 BFGS: 18 13:21:01 -1418.778064 0.1195 BFGS: 19 13:21:01 -1418.781825 0.1272 BFGS: 20 13:21:02 -1418.789716 0.1266 BFGS: 21 13:21:02 -1418.797319 0.1200 BFGS: 22 13:21:02 -1418.804614 0.1088 BFGS: 23 13:21:02 -1418.811335 0.0943 BFGS: 24 13:21:02 -1418.813901 0.0773 BFGS: 25 13:21:02 -1418.818451 0.0585 BFGS: 26 13:21:02 -1418.821688 0.0386 BFGS: 27 13:21:02 -1418.823484 0.0353 BFGS: 28 13:21:02 -1418.820764 0.0377 BFGS: 29 13:21:03 -1418.820829 0.0375 BFGS: 30 13:21:03 -1418.821168 0.0342 BFGS: 31 13:21:03 -1418.821302 0.0307 BFGS: 32 13:21:03 -1418.821420 0.0276 BFGS: 33 13:21:03 -1418.821537 0.0265 BFGS: 34 13:21:03 -1418.821585 0.0255 BFGS: 35 13:21:03 -1418.821762 0.0244 BFGS: 36 13:21:03 -1418.821886 0.0226 BFGS: 37 13:21:03 -1418.822254 0.0192 BFGS: 38 13:21:04 -1418.823487 0.0222 BFGS: 39 13:21:04 -1418.824206 0.0201 BFGS: 40 13:21:04 -1418.828232 0.0123 BFGS: 41 13:21:04 -1418.831801 0.0028 BFGS: 42 13:21:04 -1418.828556 0.0009 BFGS: 43 13:21:04 -1418.828577 0.0002 BFGS: 44 13:21:04 -1418.828552 0.0000 BFGS: 45 13:21:05 -1418.828543 0.0000 BFGS: 46 13:21:05 -1418.828551 0.0000 BFGS: 47 13:21:05 -1418.828537 0.0000 BFGS: 48 13:21:05 -1418.828534 0.0000 BFGS: 49 13:21:05 -1418.828554 0.0000 BFGS: 50 13:21:05 -1418.828539 0.0000 BFGS: 51 13:21:05 -1418.828525 0.0000 BFGS: 52 13:21:06 -1418.828544 0.0000 BFGS: 53 13:21:06 -1418.828561 0.0000 BFGS: 54 13:21:07 -1418.828526 0.0000 BFGS: 55 13:21:07 -1418.828539 0.0000 BFGS: 56 13:21:07 -1418.828558 0.0000 BFGS: 57 13:21:07 -1418.828527 0.0000 BFGS: 58 13:21:07 -1418.828538 0.0000 BFGS: 59 13:21:08 -1418.828543 0.0000 BFGS: 60 13:21:08 -1418.828538 0.0000 BFGS: 61 13:21:08 -1418.828538 0.0000 BFGS: 62 13:21:08 -1418.828529 0.0000 BFGS: 63 13:21:08 -1418.828544 0.0000 BFGS: 64 13:21:08 -1418.828543 0.0000 BFGS: 65 13:21:08 -1418.828540 0.0000 BFGS: 66 13:21:09 -1418.828535 0.0000 BFGS: 67 13:21:09 -1418.828543 0.0000 BFGS: 68 13:21:09 -1418.828534 0.0000 BFGS: 69 13:21:09 -1418.828543 0.0000 BFGS: 70 13:21:10 -1418.828531 0.0000 BFGS: 71 13:21:10 -1418.828544 0.0000 BFGS: 72 13:21:10 -1418.828543 0.0000 BFGS: 73 13:21:10 -1418.828543 0.0000 BFGS: 74 13:21:10 -1418.828543 0.0000 BFGS: 75 13:21:11 -1418.828535 0.0000 BFGS: 76 13:21:11 -1418.828543 0.0000 BFGS: 77 13:21:11 -1418.828543 0.0000 BFGS: 78 13:21:12 -1418.828545 0.0000 BFGS: 79 13:21:12 -1418.828529 0.0000 BFGS: 80 13:21:12 -1418.828543 0.0000 BFGS: 81 13:21:12 -1418.828543 0.0000 BFGS: 82 13:21:12 -1418.828534 0.0000 BFGS: 83 13:21:12 -1418.828543 0.0000 BFGS: 84 13:21:12 -1418.828543 0.0000 BFGS: 85 13:21:12 -1418.828543 0.0000 BFGS: 86 13:21:13 -1418.828534 0.0000 BFGS: 87 13:21:13 -1418.828543 0.0000 BFGS: 88 13:21:13 -1418.828543 0.0000 BFGS: 89 13:21:13 -1418.828543 0.0000 BFGS: 90 13:21:13 -1418.828534 0.0000 BFGS: 91 13:21:13 -1418.828543 0.0000 BFGS: 92 13:21:13 -1418.828543 0.0000 BFGS: 93 13:21:13 -1418.828543 0.0000 BFGS: 94 13:21:13 -1418.828534 0.0000 BFGS: 95 13:21:14 -1418.828543 0.0000 BFGS: 96 13:21:14 -1418.828543 0.0000 BFGS: 97 13:21:14 -1418.828543 0.0000 BFGS: 98 13:21:14 -1418.828534 0.0000 BFGS: 99 13:21:14 -1418.828543 0.0000 BFGS: 100 13:21:14 -1418.828543 0.0000 BFGS: 101 13:21:14 -1418.828543 0.0000 BFGS: 102 13:21:14 -1418.828534 0.0000 BFGS: 103 13:21:14 -1418.828543 0.0000 BFGS: 104 13:21:15 -1418.828543 0.0000 BFGS: 105 13:21:15 -1418.828543 0.0000 BFGS: 106 13:21:15 -1418.828534 0.0000 BFGS: 107 13:21:15 -1418.828543 0.0000 BFGS: 108 13:21:15 -1418.828543 0.0000 BFGS: 109 13:21:16 -1418.828543 0.0000 BFGS: 110 13:21:16 -1418.828534 0.0000 BFGS: 111 13:21:16 -1418.828543 0.0000 BFGS: 112 13:21:16 -1418.828543 0.0000 BFGS: 113 13:21:16 -1418.828543 0.0000 BFGS: 114 13:21:17 -1418.828534 0.0000 BFGS: 115 13:21:17 -1418.828543 0.0000 BFGS: 116 13:21:17 -1418.828543 0.0000 BFGS: 117 13:21:17 -1418.828543 0.0000 BFGS: 118 13:21:17 -1418.828534 0.0000 BFGS: 119 13:21:17 -1418.828543 0.0000 BFGS: 120 13:21:18 -1418.828543 0.0000 BFGS: 121 13:21:18 -1418.828542 0.0000 BFGS: 122 13:21:18 -1418.828534 0.0000 BFGS: 123 13:21:18 -1418.828543 0.0000 BFGS: 124 13:21:18 -1418.828543 0.0000 BFGS: 125 13:21:19 -1418.828542 0.0000 BFGS: 126 13:21:19 -1418.828534 0.0000 BFGS: 127 13:21:19 -1418.828543 0.0000 BFGS: 128 13:21:19 -1418.828543 0.0000 BFGS: 129 13:21:19 -1418.828542 0.0000 BFGS: 130 13:21:19 -1418.828534 0.0000 BFGS: 131 13:21:20 -1418.828543 0.0000 BFGS: 132 13:21:20 -1418.828542 0.0000 BFGS: 133 13:21:20 -1418.828542 0.0000 BFGS: 134 13:21:20 -1418.828534 0.0000 BFGS: 135 13:21:20 -1418.828543 0.0000 BFGS: 136 13:21:20 -1418.828542 0.0000 BFGS: 137 13:21:21 -1418.828542 0.0000 BFGS: 138 13:21:21 -1418.828534 0.0000 BFGS: 139 13:21:21 -1418.828543 0.0000 BFGS: 140 13:21:22 -1418.828542 0.0000 BFGS: 141 13:21:22 -1418.828542 0.0000 BFGS: 142 13:21:22 -1418.828534 0.0000 BFGS: 143 13:21:22 -1418.828542 0.0000 BFGS: 144 13:21:22 -1418.828542 0.0000 BFGS: 145 13:21:22 -1418.828542 0.0000 BFGS: 146 13:21:22 -1418.828534 0.0000 BFGS: 147 13:21:23 -1418.828542 0.0000 BFGS: 148 13:21:23 -1418.828542 0.0000 BFGS: 149 13:21:23 -1418.828542 0.0000 BFGS: 150 13:21:23 -1418.828534 0.0000 BFGS: 151 13:21:23 -1418.828542 0.0000 BFGS: 152 13:21:23 -1418.828542 0.0000 BFGS: 153 13:21:24 -1418.828542 0.0000 BFGS: 154 13:21:24 -1418.828534 0.0000 BFGS: 155 13:21:24 -1418.828542 0.0000 BFGS: 156 13:21:24 -1418.828542 0.0000 BFGS: 157 13:21:24 -1418.828542 0.0000 BFGS: 158 13:21:24 -1418.828534 0.0000 BFGS: 159 13:21:24 -1418.828542 0.0000 BFGS: 160 13:21:25 -1418.828542 0.0000 BFGS: 161 13:21:25 -1418.828542 0.0000 BFGS: 162 13:21:25 -1418.828534 0.0000 BFGS: 163 13:21:25 -1418.828542 0.0000 BFGS: 164 13:21:25 -1418.828542 0.0000 BFGS: 165 13:21:25 -1418.828542 0.0000 BFGS: 166 13:21:26 -1418.828534 0.0000 BFGS: 167 13:21:26 -1418.828537 0.0000 BFGS: 168 13:21:26 -1418.828533 0.0000 BFGS: 169 13:21:26 -1418.828543 0.0000 BFGS: 170 13:21:26 -1418.828542 0.0000 BFGS: 171 13:21:26 -1418.828542 0.0000 BFGS: 172 13:21:27 -1418.828542 0.0000 BFGS: 173 13:21:27 -1418.828534 0.0000 BFGS: 174 13:21:27 -1418.828542 0.0000 BFGS: 175 13:21:27 -1418.828542 0.0000 BFGS: 176 13:21:27 -1418.828542 0.0000 BFGS: 177 13:21:27 -1418.828534 0.0000 BFGS: 178 13:21:28 -1418.828542 0.0000 BFGS: 179 13:21:28 -1418.828542 0.0000 BFGS: 180 13:21:28 -1418.828542 0.0000 BFGS: 181 13:21:28 -1418.828534 0.0000 BFGS: 182 13:21:28 -1418.828537 0.0000 BFGS: 183 13:21:28 -1418.828533 0.0000 BFGS: 184 13:21:29 -1418.828542 0.0000 BFGS: 185 13:21:29 -1418.828542 0.0000 BFGS: 186 13:21:29 -1418.828542 0.0000 BFGS: 187 13:21:29 -1418.828542 0.0000 BFGS: 188 13:21:29 -1418.828534 0.0000 BFGS: 189 13:21:29 -1418.828537 0.0000 BFGS: 190 13:21:29 -1418.828533 0.0000 BFGS: 191 13:21:30 -1418.828542 0.0000 BFGS: 192 13:21:30 -1418.828542 0.0000 BFGS: 193 13:21:30 -1418.828542 0.0000 BFGS: 194 13:21:30 -1418.828542 0.0000 BFGS: 195 13:21:30 -1418.828534 0.0000 BFGS: 196 13:21:30 -1418.828537 0.0000 BFGS: 197 13:21:31 -1418.828533 0.0000 BFGS: 198 13:21:31 -1418.828542 0.0000 BFGS: 199 13:21:31 -1418.828542 0.0000 BFGS: 200 13:21:31 -1418.828542 0.0000 BFGS: 201 13:21:31 -1418.828542 0.0000 BFGS: 202 13:21:31 -1418.828534 0.0000 BFGS: 203 13:21:32 -1418.828537 0.0000 BFGS: 204 13:21:32 -1418.828533 0.0000 BFGS: 205 13:21:32 -1418.828542 0.0000 BFGS: 206 13:21:32 -1418.828542 0.0000 BFGS: 207 13:21:32 -1418.828542 0.0000 BFGS: 208 13:21:32 -1418.828542 0.0000 BFGS: 209 13:21:32 -1418.828534 0.0000 BFGS: 210 13:21:33 -1418.828537 0.0000 BFGS: 211 13:21:33 -1418.828533 0.0000 BFGS: 212 13:21:33 -1418.828542 0.0000 BFGS: 213 13:21:33 -1418.828542 0.0000 BFGS: 214 13:21:33 -1418.828542 0.0000 BFGS: 215 13:21:33 -1418.828542 0.0000 BFGS: 216 13:21:34 -1418.828533 0.0000 BFGS: 217 13:21:34 -1418.828537 0.0000 BFGS: 218 13:21:34 -1418.828541 0.0000 BFGS: 219 13:21:34 -1418.828542 0.0000 BFGS: 220 13:21:34 -1418.828542 0.0000 BFGS: 221 13:21:34 -1418.828533 0.0000 BFGS: 222 13:21:35 -1418.828537 0.0000 BFGS: 223 13:21:35 -1418.828533 0.0000 BFGS: 224 13:21:35 -1418.828542 0.0000 BFGS: 225 13:21:35 -1418.828542 0.0000 BFGS: 226 13:21:35 -1418.828542 0.0000 BFGS: 227 13:21:35 -1418.828541 0.0000 BFGS: 228 13:21:36 -1418.828542 0.0000 BFGS: 229 13:21:36 -1418.828534 0.0000 BFGS: 230 13:21:36 -1418.828537 0.0000 BFGS: 231 13:21:36 -1418.828533 0.0000 BFGS: 232 13:21:36 -1418.828542 0.0000 BFGS: 233 13:21:36 -1418.828542 0.0000 BFGS: 234 13:21:37 -1418.828541 0.0000 BFGS: 235 13:21:37 -1418.828542 0.0000 BFGS: 236 13:21:37 -1418.828542 0.0000 BFGS: 237 13:21:37 -1418.828533 0.0000 BFGS: 238 13:21:37 -1418.828537 0.0000 BFGS: 239 13:21:37 -1418.828533 0.0000 BFGS: 240 13:21:38 -1418.828537 0.0000 BFGS: 241 13:21:38 -1418.828541 0.0000 BFGS: 242 13:21:38 -1418.828542 0.0000 BFGS: 243 13:21:38 -1418.828541 0.0000 BFGS: 244 13:21:38 -1418.828542 0.0000 BFGS: 245 13:21:39 -1418.828533 0.0000 BFGS: 246 13:21:39 -1418.828537 0.0000 BFGS: 247 13:21:39 -1418.828533 0.0000 BFGS: 248 13:21:39 -1418.828537 0.0000 BFGS: 249 13:21:39 -1418.828541 0.0000 BFGS: 250 13:21:39 -1418.828542 0.0000 BFGS: 251 13:21:40 -1418.828541 0.0000 BFGS: 252 13:21:40 -1418.828542 0.0000 BFGS: 253 13:21:40 -1418.828541 0.0000 BFGS: 254 13:21:40 -1418.828537 0.0000 BFGS: 255 13:21:40 -1418.828533 0.0000 BFGS: 256 13:21:41 -1418.828542 0.0000 BFGS: 257 13:21:41 -1418.828541 0.0000 BFGS: 258 13:21:41 -1418.828539 0.0000 BFGS: 259 13:21:41 -1418.828533 0.0000 BFGS: 260 13:21:41 -1418.828541 0.0000 BFGS: 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0.0000 BFGS: 287 13:21:45 -1418.828541 0.0000 BFGS: 288 13:21:45 -1418.828533 0.0000 BFGS: 289 13:21:45 -1418.828537 0.0000 BFGS: 290 13:21:46 -1418.828541 0.0000 BFGS: 291 13:21:46 -1418.828541 0.0000 BFGS: 292 13:21:46 -1418.828543 0.0000 BFGS: 293 13:21:46 -1418.828541 0.0000 BFGS: 294 13:21:46 -1418.828536 0.0000 BFGS: 295 13:21:46 -1418.828533 0.0000 BFGS: 296 13:21:46 -1418.828541 0.0000 BFGS: 297 13:21:47 -1418.828536 0.0000 BFGS: 298 13:21:47 -1418.828533 0.0000 BFGS: 299 13:21:47 -1418.828541 0.0000 BFGS: 300 13:21:47 -1418.828536 0.0000 BFGS: 301 13:21:47 -1418.828541 0.0000 BFGS: 302 13:21:47 -1418.828541 0.0000 BFGS: 303 13:21:48 -1418.828541 0.0000 BFGS: 304 13:21:48 -1418.828536 0.0000 BFGS: 305 13:21:48 -1418.828533 0.0000 BFGS: 306 13:21:48 -1418.828541 0.0000 BFGS: 307 13:21:48 -1418.828536 0.0000 BFGS: 308 13:21:48 -1418.828533 0.0000 BFGS: 309 13:21:49 -1418.828541 0.0000 BFGS: 310 13:21:49 -1418.828536 0.0000 BFGS: 311 13:21:49 -1418.828541 0.0000 BFGS: 312 13:21:49 -1418.828541 0.0000 BFGS: 313 13:21:49 -1418.828541 0.0000 BFGS: 314 13:21:50 -1418.828528 0.0000 BFGS: 315 13:21:50 -1418.828541 0.0000 BFGS: 316 13:21:50 -1418.828541 0.0000 BFGS: 317 13:21:50 -1418.828536 0.0000 BFGS: 318 13:21:50 -1418.828533 0.0000 BFGS: 319 13:21:51 -1418.828541 0.0000 BFGS: 320 13:21:51 -1418.828536 0.0000 BFGS: 321 13:21:51 -1418.828541 0.0000 BFGS: 322 13:21:51 -1418.828541 0.0000 BFGS: 323 13:21:51 -1418.828541 0.0000 BFGS: 324 13:21:52 -1418.828528 0.0000 BFGS: 325 13:21:52 -1418.828541 0.0000 BFGS: 326 13:21:52 -1418.828541 0.0000 BFGS: 327 13:21:52 -1418.828536 0.0000 BFGS: 328 13:21:52 -1418.828533 0.0000 BFGS: 329 13:21:53 -1418.828541 0.0000 BFGS: 330 13:21:53 -1418.828536 0.0000 BFGS: 331 13:21:53 -1418.828541 0.0000 BFGS: 332 13:21:53 -1418.828541 0.0000 BFGS: 333 13:21:54 -1418.828536 0.0000 BFGS: 334 13:21:54 -1418.828533 0.0000 BFGS: 335 13:21:54 -1418.828541 0.0000 BFGS: 336 13:21:54 -1418.828536 0.0000 BFGS: 337 13:21:54 -1418.828533 0.0000 BFGS: 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13:33:38 -1418.828544 0.0000 BFGS: 9856 13:33:38 -1418.828535 0.0000 BFGS: 9857 13:33:38 -1418.828553 0.0000 BFGS: 9858 13:33:39 -1418.828535 0.0000 BFGS: 9859 13:33:39 -1418.828544 0.0000 BFGS: 9860 13:33:39 -1418.828540 0.0000 BFGS: 9861 13:33:39 -1418.828545 0.0000 BFGS: 9862 13:33:39 -1418.828535 0.0000 BFGS: 9863 13:33:39 -1418.828552 0.0000 BFGS: 9864 13:33:39 -1418.828535 0.0000 BFGS: 9865 13:33:39 -1418.828544 0.0000 BFGS: 9866 13:33:39 -1418.828535 0.0000 BFGS: 9867 13:33:39 -1418.828544 0.0000 BFGS: 9868 13:33:39 -1418.828535 0.0000 BFGS: 9869 13:33:39 -1418.828545 0.0000 BFGS: 9870 13:33:39 -1418.828535 0.0000 BFGS: 9871 13:33:39 -1418.828544 0.0000 BFGS: 9872 13:33:39 -1418.828540 0.0000 BFGS: 9873 13:33:39 -1418.828553 0.0000 BFGS: 9874 13:33:39 -1418.828535 0.0000 BFGS: 9875 13:33:39 -1418.828544 0.0000 BFGS: 9876 13:33:40 -1418.828535 0.0000 BFGS: 9877 13:33:40 -1418.828544 0.0000 BFGS: 9878 13:33:40 -1418.828535 0.0000 BFGS: 9879 13:33:40 -1418.828544 0.0000 BFGS: 9880 13:33:40 -1418.828540 0.0000 BFGS: 9881 13:33:40 -1418.828553 0.0000 BFGS: 9882 13:33:40 -1418.828535 0.0000 BFGS: 9883 13:33:40 -1418.828544 0.0000 BFGS: 9884 13:33:40 -1418.828535 0.0000 BFGS: 9885 13:33:40 -1418.828544 0.0000 BFGS: 9886 13:33:40 -1418.828535 0.0000 BFGS: 9887 13:33:40 -1418.828544 0.0000 BFGS: 9888 13:33:40 -1418.828535 0.0000 BFGS: 9889 13:33:40 -1418.828553 0.0000 BFGS: 9890 13:33:40 -1418.828540 0.0000 BFGS: 9891 13:33:40 -1418.828549 0.0000 BFGS: 9892 13:33:40 -1418.828543 0.0000 BFGS: 9893 13:33:40 -1418.828544 0.0000 BFGS: 9894 13:33:40 -1418.828534 0.0000 BFGS: 9895 13:33:41 -1418.828544 0.0000 BFGS: 9896 13:33:41 -1418.828534 0.0000 BFGS: 9897 13:33:41 -1418.828544 0.0000 BFGS: 9898 13:33:41 -1418.828534 0.0000 BFGS: 9899 13:33:41 -1418.828545 0.0000 BFGS: 9900 13:33:41 -1418.828535 0.0000 BFGS: 9901 13:33:41 -1418.828544 0.0000 BFGS: 9902 13:33:41 -1418.828540 0.0000 BFGS: 9903 13:33:41 -1418.828545 0.0000 BFGS: 9904 13:33:41 -1418.828535 0.0000 BFGS: 9905 13:33:41 -1418.828552 0.0000 BFGS: 9906 13:33:41 -1418.828535 0.0000 BFGS: 9907 13:33:41 -1418.828544 0.0000 BFGS: 9908 13:33:41 -1418.828535 0.0000 BFGS: 9909 13:33:41 -1418.828544 0.0000 BFGS: 9910 13:33:41 -1418.828535 0.0000 BFGS: 9911 13:33:41 -1418.828545 0.0000 BFGS: 9912 13:33:41 -1418.828535 0.0000 BFGS: 9913 13:33:41 -1418.828544 0.0000 BFGS: 9914 13:33:41 -1418.828540 0.0000 BFGS: 9915 13:33:41 -1418.828553 0.0000 BFGS: 9916 13:33:41 -1418.828535 0.0000 BFGS: 9917 13:33:42 -1418.828544 0.0000 BFGS: 9918 13:33:42 -1418.828535 0.0000 BFGS: 9919 13:33:42 -1418.828544 0.0000 BFGS: 9920 13:33:42 -1418.828535 0.0000 BFGS: 9921 13:33:42 -1418.828544 0.0000 BFGS: 9922 13:33:42 -1418.828540 0.0000 BFGS: 9923 13:33:42 -1418.828553 0.0000 BFGS: 9924 13:33:42 -1418.828535 0.0000 BFGS: 9925 13:33:42 -1418.828544 0.0000 BFGS: 9926 13:33:42 -1418.828535 0.0000 BFGS: 9927 13:33:42 -1418.828544 0.0000 BFGS: 9928 13:33:42 -1418.828535 0.0000 BFGS: 9929 13:33:42 -1418.828544 0.0000 BFGS: 9930 13:33:42 -1418.828535 0.0000 BFGS: 9931 13:33:42 -1418.828553 0.0000 BFGS: 9932 13:33:42 -1418.828540 0.0000 BFGS: 9933 13:33:42 -1418.828549 0.0000 BFGS: 9934 13:33:42 -1418.828543 0.0000 BFGS: 9935 13:33:42 -1418.828544 0.0000 BFGS: 9936 13:33:42 -1418.828534 0.0000 BFGS: 9937 13:33:43 -1418.828544 0.0000 BFGS: 9938 13:33:43 -1418.828534 0.0000 BFGS: 9939 13:33:43 -1418.828544 0.0000 BFGS: 9940 13:33:43 -1418.828534 0.0000 BFGS: 9941 13:33:43 -1418.828545 0.0000 BFGS: 9942 13:33:43 -1418.828534 0.0000 BFGS: 9943 13:33:43 -1418.828544 0.0000 BFGS: 9944 13:33:43 -1418.828540 0.0000 BFGS: 9945 13:33:43 -1418.828553 0.0000 BFGS: 9946 13:33:43 -1418.828535 0.0000 BFGS: 9947 13:33:43 -1418.828544 0.0000 BFGS: 9948 13:33:43 -1418.828535 0.0000 BFGS: 9949 13:33:43 -1418.828544 0.0000 BFGS: 9950 13:33:43 -1418.828535 0.0000 BFGS: 9951 13:33:43 -1418.828544 0.0000 BFGS: 9952 13:33:43 -1418.828535 0.0000 BFGS: 9953 13:33:43 -1418.828545 0.0000 BFGS: 9954 13:33:43 -1418.828535 0.0000 BFGS: 9955 13:33:43 -1418.828544 0.0000 BFGS: 9956 13:33:43 -1418.828540 0.0000 BFGS: 9957 13:33:43 -1418.828553 0.0000 BFGS: 9958 13:33:43 -1418.828535 0.0000 BFGS: 9959 13:33:43 -1418.828544 0.0000 BFGS: 9960 13:33:44 -1418.828535 0.0000 BFGS: 9961 13:33:44 -1418.828544 0.0000 BFGS: 9962 13:33:44 -1418.828535 0.0000 BFGS: 9963 13:33:44 -1418.828544 0.0000 BFGS: 9964 13:33:44 -1418.828540 0.0000 BFGS: 9965 13:33:44 -1418.828553 0.0000 BFGS: 9966 13:33:44 -1418.828535 0.0000 BFGS: 9967 13:33:44 -1418.828544 0.0000 BFGS: 9968 13:33:44 -1418.828535 0.0000 BFGS: 9969 13:33:44 -1418.828544 0.0000 BFGS: 9970 13:33:44 -1418.828535 0.0000 BFGS: 9971 13:33:44 -1418.828544 0.0000 BFGS: 9972 13:33:44 -1418.828535 0.0000 BFGS: 9973 13:33:44 -1418.828553 0.0000 BFGS: 9974 13:33:44 -1418.828540 0.0000 BFGS: 9975 13:33:44 -1418.828549 0.0000 BFGS: 9976 13:33:44 -1418.828543 0.0000 BFGS: 9977 13:33:44 -1418.828544 0.0000 BFGS: 9978 13:33:44 -1418.828534 0.0000 BFGS: 9979 13:33:44 -1418.828544 0.0000 BFGS: 9980 13:33:44 -1418.828534 0.0000 BFGS: 9981 13:33:44 -1418.828544 0.0000 BFGS: 9982 13:33:44 -1418.828534 0.0000 BFGS: 9983 13:33:45 -1418.828545 0.0000 BFGS: 9984 13:33:45 -1418.828534 0.0000 BFGS: 9985 13:33:45 -1418.828544 0.0000 BFGS: 9986 13:33:45 -1418.828540 0.0000 BFGS: 9987 13:33:45 -1418.828553 0.0000 BFGS: 9988 13:33:45 -1418.828535 0.0000 BFGS: 9989 13:33:45 -1418.828544 0.0000 BFGS: 9990 13:33:45 -1418.828535 0.0000 BFGS: 9991 13:33:45 -1418.828544 0.0000 BFGS: 9992 13:33:45 -1418.828535 0.0000 BFGS: 9993 13:33:45 -1418.828544 0.0000 BFGS: 9994 13:33:45 -1418.828535 0.0000 BFGS: 9995 13:33:45 -1418.828545 0.0000 BFGS: 9996 13:33:45 -1418.828535 0.0000 BFGS: 9997 13:33:45 -1418.828544 0.0000 BFGS: 9998 13:33:45 -1418.828540 0.0000 BFGS: 9999 13:33:45 -1418.828553 0.0000 BFGS: 10000 13:33:45 -1418.828535 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.167043754895059e-07 eV/Angstrom Maximum stress component: 3.713917299716141e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.28580671e-01 1.99027328e-31 0.00000000e+00] [3.44032185e-15 4.28580671e-01 2.10433708e-31] [5.71419329e-01 5.71419329e-01 1.22451632e-16] [9.52473380e-02 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.61914005e-01 3.33333333e-01] [2.38085995e-01 9.04752662e-01 3.33333333e-01] [7.61914005e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.52473380e-02 6.66666667e-01] [9.04752662e-01 2.38085995e-01 6.66666667e-01] [5.71419329e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.71419329e-01 1.22451632e-16] [4.28580671e-01 4.28580671e-01 0.00000000e+00] [2.38085995e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 9.04752662e-01 3.33333333e-01] [9.52473380e-02 7.61914005e-01 3.33333333e-01] [9.04752662e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.38085995e-01 6.66666667e-01] [7.61914005e-01 9.52473380e-02 6.66666667e-01] [2.85223568e-01 0.00000000e+00 8.24874526e-32] [6.73629453e-16 2.85223568e-01 0.00000000e+00] [7.14776432e-01 7.14776432e-01 1.22451632e-16] [9.51890235e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.18556901e-01 3.33333333e-01] [3.81443099e-01 4.81097654e-02 3.33333333e-01] [6.18556901e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.51890235e-01 6.66666667e-01] [4.81097654e-02 3.81443099e-01 6.66666667e-01] [7.14776432e-01 4.09620408e-32 0.00000000e+00] [5.62961757e-15 7.14776432e-01 1.22451632e-16] [2.85223568e-01 2.85223568e-01 6.39411146e-31] [3.81443099e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.81097654e-02 3.33333333e-01] [9.51890235e-01 6.18556901e-01 3.33333333e-01] [4.81097654e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.81443099e-01 6.66666667e-01] [6.18556901e-01 9.51890235e-01 6.66666667e-01] [2.25748878e-01 1.00000000e+00 5.00000000e-01] [2.04494655e-15 2.25748878e-01 5.00000000e-01] [7.74251122e-01 7.74251122e-01 5.00000000e-01] [8.92415545e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.59082211e-01 8.33333333e-01] [4.40917789e-01 1.07584455e-01 8.33333333e-01] [5.59082211e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.92415545e-01 1.66666667e-01] [1.07584455e-01 4.40917789e-01 1.66666667e-01] [7.74251122e-01 1.00000000e+00 5.00000000e-01] [4.28235867e-15 7.74251122e-01 5.00000000e-01] [2.25748878e-01 2.25748878e-01 5.00000000e-01] [4.40917789e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 1.07584455e-01 8.33333333e-01] [8.92415545e-01 5.59082211e-01 8.33333333e-01] [1.07584455e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.40917789e-01 1.66666667e-01] [5.59082211e-01 8.92415545e-01 1.66666667e-01] [5.04419177e-01 4.95580823e-01 6.94558318e-01] [5.04419177e-01 8.83835413e-03 6.94558318e-01] [9.91161646e-01 4.95580823e-01 6.94558318e-01] [4.95580823e-01 5.04419177e-01 3.05441682e-01] [8.83835413e-03 5.04419177e-01 3.05441682e-01] [4.95580823e-01 9.91161646e-01 3.05441682e-01] [1.71085844e-01 8.28914156e-01 2.78916515e-02] [1.71085844e-01 3.42171687e-01 2.78916515e-02] [6.57828313e-01 8.28914156e-01 2.78916515e-02] [1.62247490e-01 8.37752510e-01 6.38775015e-01] [6.75505021e-01 8.37752510e-01 6.38775015e-01] [1.62247490e-01 3.24494979e-01 6.38775015e-01] [8.37752510e-01 1.62247490e-01 3.61224985e-01] [8.37752510e-01 6.75505021e-01 3.61224985e-01] [3.24494979e-01 1.62247490e-01 3.61224985e-01] [8.28914156e-01 1.71085844e-01 9.72108348e-01] [3.42171687e-01 1.71085844e-01 9.72108348e-01] [8.28914156e-01 6.57828313e-01 9.72108348e-01] [6.80328793e-01 7.59301159e-01 5.53696402e-01] [2.40698841e-01 9.21027633e-01 5.53696402e-01] [7.89723669e-02 3.19671207e-01 5.53696402e-01] [7.59301159e-01 6.80328793e-01 4.46303598e-01] [9.21027633e-01 2.40698841e-01 4.46303598e-01] [3.19671207e-01 7.89723669e-02 4.46303598e-01] [3.46995459e-01 9.26344928e-02 8.87029735e-01] [9.07365507e-01 2.54360966e-01 8.87029735e-01] [7.45639034e-01 6.53004541e-01 8.87029735e-01] [4.25967826e-01 1.36621259e-02 7.79636931e-01] [5.87694300e-01 5.74032174e-01 7.79636931e-01] [9.86337874e-01 4.12305700e-01 7.79636931e-01] [1.36621259e-02 4.25967826e-01 2.20363069e-01] [5.74032174e-01 5.87694300e-01 2.20363069e-01] [4.12305700e-01 9.86337874e-01 2.20363069e-01] [9.26344928e-02 3.46995459e-01 1.12970265e-01] [2.54360966e-01 9.07365507e-01 1.12970265e-01] [6.53004541e-01 7.45639034e-01 1.12970265e-01] [3.19671207e-01 2.40698841e-01 4.46303598e-01] [7.59301159e-01 7.89723669e-02 4.46303598e-01] [9.21027633e-01 6.80328793e-01 4.46303598e-01] [2.40698841e-01 3.19671207e-01 5.53696402e-01] [7.89723669e-02 7.59301159e-01 5.53696402e-01] [6.80328793e-01 9.21027633e-01 5.53696402e-01] [9.86337874e-01 5.74032174e-01 7.79636931e-01] [4.25967826e-01 4.12305700e-01 7.79636931e-01] [5.87694300e-01 1.36621259e-02 7.79636931e-01] [9.07365507e-01 6.53004541e-01 8.87029735e-01] [7.45639034e-01 9.26344928e-02 8.87029735e-01] [3.46995459e-01 2.54360966e-01 8.87029735e-01] [6.53004541e-01 9.07365507e-01 1.12970265e-01] [9.26344928e-02 7.45639034e-01 1.12970265e-01] [2.54360966e-01 3.46995459e-01 1.12970265e-01] [5.74032174e-01 9.86337874e-01 2.20363069e-01] [4.12305700e-01 4.25967826e-01 2.20363069e-01] [1.36621259e-02 5.87694300e-01 2.20363069e-01]] cellpar = Cell([[18.458958136711846, -1.891808530464896e-17, -4.184255237146998e-18], [-9.229479068355921, 15.985926673785933, -6.384983307354243e-17], [-1.649776906191464e-18, 3.953435915544835e-15, 7.2192499606484555]]) forces = [[ 2.29387592e-08 -2.35093119e-26 -3.82189110e-22] [-1.14693796e-08 1.98655482e-08 -1.27473982e-22] [-1.14693796e-08 -1.98655482e-08 -1.69774971e-22] [ 2.29387592e-08 -2.35093119e-26 2.54784074e-22] [-1.14693796e-08 1.98655482e-08 1.69780170e-22] [-1.14693796e-08 -1.98655482e-08 -3.39634486e-22] [ 2.29387592e-08 -2.35093119e-26 -3.50340451e-22] [-1.14693796e-08 1.98655482e-08 -1.38090202e-22] [-1.14693796e-08 -1.98655482e-08 -1.06077652e-22] [-2.29387592e-08 2.35093119e-26 -2.54784074e-22] [ 1.14693796e-08 -1.98655482e-08 -1.69780170e-22] [ 1.14693796e-08 1.98655482e-08 6.79353518e-22] [-2.29387592e-08 -3.76104451e-22 5.52048626e-22] [ 1.14693796e-08 -1.98655482e-08 1.27473982e-22] [ 1.14693796e-08 1.98655482e-08 -6.79522609e-22] [-2.29387592e-08 2.35093119e-26 -2.44167854e-22] [ 1.14693796e-08 -1.98655482e-08 -1.16699072e-22] [ 1.14693796e-08 1.98655482e-08 6.15656200e-22] [ 1.08549414e-07 -7.06352420e-23 5.94483700e-22] [-5.42747070e-08 9.40065501e-08 8.48922105e-22] [-5.42747070e-08 -9.40065501e-08 -4.24248710e-22] [ 1.08549414e-07 -9.41432395e-23 -1.44383049e-21] [-5.42747070e-08 9.40065501e-08 5.09203073e-22] [-5.42747070e-08 -9.40065501e-08 8.49697659e-22] [ 1.08549414e-07 -7.06352420e-23 5.94483700e-22] [-5.42747070e-08 9.40065501e-08 8.48922105e-22] [-5.42747070e-08 -9.40065501e-08 -4.24248710e-22] [-1.08549414e-07 9.41432395e-23 1.10411146e-21] [ 5.42747070e-08 -9.40065501e-08 -3.39343558e-22] [ 5.42747070e-08 9.40065501e-08 1.69459436e-22] [-1.08549414e-07 -1.17428738e-22 2.54813880e-22] [ 5.42747070e-08 -9.40065501e-08 6.79813538e-22] [ 5.42747070e-08 9.40065501e-08 4.24248710e-22] [-1.08549414e-07 7.06352420e-23 1.10411146e-21] [ 5.42747070e-08 -9.40065501e-08 -3.39343558e-22] [ 5.42747070e-08 9.40065501e-08 1.69459436e-22] [ 5.93782046e-08 9.39711351e-23 2.54775814e-22] [-2.96891023e-08 5.14230336e-08 5.94302915e-22] [-2.96891023e-08 -5.14230336e-08 1.18923546e-21] [ 5.93782046e-08 1.05725134e-22 1.61365194e-21] [-2.96891023e-08 5.14230336e-08 -5.09783938e-22] [-2.96891023e-08 -5.14230336e-08 5.09797398e-22] [ 5.93782046e-08 4.69551400e-23 2.73354199e-22] [-2.96891023e-08 5.14230336e-08 6.08900218e-22] [-2.96891023e-08 -5.14230336e-08 1.14677058e-21] [-5.93782046e-08 -1.05725134e-22 -1.78351146e-21] [ 2.96891023e-08 -5.14230336e-08 3.39924422e-22] [ 2.96891023e-08 5.14230336e-08 1.18879776e-21] [-5.93782046e-08 -7.04631375e-23 -4.24635330e-22] [ 2.96891023e-08 -5.14230336e-08 -5.94302915e-22] [ 2.96891023e-08 5.14230336e-08 8.49078729e-22] [-5.93782046e-08 -4.69551400e-23 -1.80208984e-21] [ 2.96891023e-08 -5.14230336e-08 3.27981175e-22] [ 2.96891023e-08 5.14230336e-08 1.23126264e-21] [ 6.86031204e-09 -3.96080300e-09 6.30790693e-08] [ 4.35457019e-22 7.92160601e-09 6.30790693e-08] [-6.86031204e-09 -3.96080300e-09 6.30790693e-08] [-6.86031204e-09 3.96080300e-09 -6.30790693e-08] [ 6.86031204e-09 3.96080300e-09 -6.30790693e-08] [-3.26070686e-22 -7.92160601e-09 -6.30790693e-08] [ 6.86031204e-09 -3.96080300e-09 6.30790693e-08] [ 1.09349366e-22 7.92160601e-09 6.30790693e-08] [-6.86031204e-09 -3.96080300e-09 6.30790693e-08] [-6.86031204e-09 3.96080300e-09 -6.30790693e-08] [ 6.86031204e-09 3.96080300e-09 -6.30790693e-08] [-1.18719728e-24 -7.92160601e-09 -6.30790693e-08] [ 6.86031204e-09 -3.96080300e-09 6.30790693e-08] [ 6.25887975e-22 7.92160601e-09 6.30790693e-08] [-6.86031204e-09 -3.96080300e-09 6.30790693e-08] [-6.86031204e-09 3.96080300e-09 -6.30790693e-08] [ 6.86031204e-09 3.96080300e-09 -6.30790693e-08] [ 2.67907422e-23 -7.92160601e-09 -6.30790693e-08] [-1.72008459e-07 1.35481361e-07 -1.36309648e-07] [-3.13260713e-08 -2.16704375e-07 -1.36309648e-07] [ 2.03334530e-07 8.12230142e-08 -1.36309648e-07] [ 2.03334530e-07 -8.12230142e-08 1.36309648e-07] [-1.72008459e-07 -1.35481361e-07 1.36309648e-07] [-3.13260713e-08 2.16704375e-07 1.36309648e-07] [-1.72008459e-07 1.35481361e-07 -1.36309648e-07] [-3.13260713e-08 -2.16704375e-07 -1.36309648e-07] [ 2.03334530e-07 8.12230142e-08 -1.36309648e-07] [ 2.03334530e-07 -8.12230142e-08 1.36309648e-07] [-1.72008459e-07 -1.35481361e-07 1.36309648e-07] [-3.13260713e-08 2.16704375e-07 1.36309648e-07] [-1.72008459e-07 1.35481361e-07 -1.36309648e-07] [-3.13260713e-08 -2.16704375e-07 -1.36309648e-07] [ 2.03334530e-07 8.12230142e-08 -1.36309648e-07] [ 2.03334530e-07 -8.12230142e-08 1.36309648e-07] [-1.72008459e-07 -1.35481361e-07 1.36309648e-07] [-3.13260713e-08 2.16704375e-07 1.36309648e-07] [ 1.72008459e-07 -1.35481361e-07 1.36309648e-07] [ 3.13260713e-08 2.16704375e-07 1.36309648e-07] [-2.03334530e-07 -8.12230142e-08 1.36309648e-07] [-2.03334530e-07 8.12230142e-08 -1.36309648e-07] [ 1.72008459e-07 1.35481361e-07 -1.36309648e-07] [ 3.13260713e-08 -2.16704375e-07 -1.36309648e-07] [ 1.72008459e-07 -1.35481361e-07 1.36309648e-07] [ 3.13260713e-08 2.16704375e-07 1.36309648e-07] [-2.03334530e-07 -8.12230142e-08 1.36309648e-07] [-2.03334530e-07 8.12230142e-08 -1.36309648e-07] [ 1.72008459e-07 1.35481361e-07 -1.36309648e-07] [ 3.13260713e-08 -2.16704375e-07 -1.36309648e-07] [ 1.72008459e-07 -1.35481361e-07 1.36309648e-07] [ 3.13260713e-08 2.16704375e-07 1.36309648e-07] [-2.03334530e-07 -8.12230142e-08 1.36309648e-07] [-2.03334530e-07 8.12230142e-08 -1.36309648e-07] [ 1.72008459e-07 1.35481361e-07 -1.36309648e-07] [ 3.13260713e-08 -2.16704375e-07 -1.36309648e-07]] stress = [-4.39926824e-11 -4.39926824e-11 -3.71391730e-09 -9.59418885e-26 1.94037460e-24 2.48950098e-26] energy per atom = -13.137301245845602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0