element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] 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 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 19:02:16 -323.235224 1.5028 BFGS: 1 19:02:17 -323.525059 0.8715 BFGS: 2 19:02:17 -323.675988 0.3446 BFGS: 3 19:02:17 -323.691698 0.2223 BFGS: 4 19:02:17 -323.695810 0.1983 BFGS: 5 19:02:17 -323.700266 0.1901 BFGS: 6 19:02:18 -323.706995 0.1801 BFGS: 7 19:02:18 -323.713121 0.1545 BFGS: 8 19:02:18 -323.716773 0.1207 BFGS: 9 19:02:18 -323.720348 0.1063 BFGS: 10 19:02:19 -323.726027 0.1680 BFGS: 11 19:02:19 -323.735194 0.2382 BFGS: 12 19:02:19 -323.744315 0.2008 BFGS: 13 19:02:19 -323.747626 0.2016 BFGS: 14 19:02:20 -323.749536 0.1961 BFGS: 15 19:02:20 -323.751867 0.1851 BFGS: 16 19:02:21 -323.756295 0.1656 BFGS: 17 19:02:21 -323.765548 0.2353 BFGS: 18 19:02:21 -323.771445 0.2662 BFGS: 19 19:02:21 -323.778772 0.2751 BFGS: 20 19:02:21 -323.784994 0.2699 BFGS: 21 19:02:22 -323.790774 0.2547 BFGS: 22 19:02:22 -323.796157 0.2323 BFGS: 23 19:02:23 -323.804500 0.2047 BFGS: 24 19:02:23 -323.810892 0.1736 BFGS: 25 19:02:23 -323.814489 0.1395 BFGS: 26 19:02:24 -323.818629 0.1020 BFGS: 27 19:02:24 -323.821269 0.0624 BFGS: 28 19:02:24 -323.822142 0.0321 BFGS: 29 19:02:24 -323.822298 0.0336 BFGS: 30 19:02:24 -323.822352 0.0340 BFGS: 31 19:02:25 -323.822581 0.0352 BFGS: 32 19:02:25 -323.822890 0.0462 BFGS: 33 19:02:25 -323.823388 0.0574 BFGS: 34 19:02:25 -323.823967 0.0458 BFGS: 35 19:02:26 -323.824231 0.0248 BFGS: 36 19:02:26 -323.824336 0.0087 BFGS: 37 19:02:26 -323.824521 0.0051 BFGS: 38 19:02:26 -323.824637 0.0031 BFGS: 39 19:02:27 -323.824382 0.0009 BFGS: 40 19:02:27 -323.824380 0.0001 BFGS: 41 19:02:27 -323.824385 0.0001 BFGS: 42 19:02:28 -323.824384 0.0000 BFGS: 43 19:02:28 -323.824380 0.0000 BFGS: 44 19:02:28 -323.824528 0.0002 BFGS: 45 19:02:28 -323.824379 0.0000 BFGS: 46 19:02:28 -323.824381 0.0000 BFGS: 47 19:02:28 -323.824381 0.0000 BFGS: 48 19:02:28 -323.824380 0.0000 BFGS: 49 19:02:29 -323.824381 0.0000 BFGS: 50 19:02:29 -323.824380 0.0000 BFGS: 51 19:02:29 -323.824381 0.0000 BFGS: 52 19:02:29 -323.824380 0.0000 BFGS: 53 19:02:29 -323.824533 0.0002 BFGS: 54 19:02:29 -323.824384 0.0000 BFGS: 55 19:02:29 -323.824386 0.0000 BFGS: 56 19:02:29 -323.824383 0.0000 BFGS: 57 19:02:29 -323.824381 0.0000 BFGS: 58 19:02:30 -323.824385 0.0000 BFGS: 59 19:02:30 -323.824379 0.0000 BFGS: 60 19:02:30 -323.824383 0.0000 BFGS: 61 19:02:30 -323.824382 0.0000 BFGS: 62 19:02:30 -323.824382 0.0000 BFGS: 63 19:02:30 -323.824375 0.0000 BFGS: 64 19:02:31 -323.824383 0.0000 BFGS: 65 19:02:31 -323.824382 0.0000 BFGS: 66 19:02:31 -323.824380 0.0000 BFGS: 67 19:02:31 -323.824381 0.0000 BFGS: 68 19:02:31 -323.824378 0.0000 BFGS: 69 19:02:32 -323.824529 0.0002 BFGS: 70 19:02:32 -323.824383 0.0000 BFGS: 71 19:02:32 -323.824385 0.0000 BFGS: 72 19:02:32 -323.824375 0.0000 BFGS: 73 19:02:32 -323.824528 0.0002 BFGS: 74 19:02:33 -323.824381 0.0000 BFGS: 75 19:02:33 -323.824378 0.0000 BFGS: 76 19:02:33 -323.824376 0.0000 BFGS: 77 19:02:33 -323.824377 0.0000 BFGS: 78 19:02:33 -323.824376 0.0000 BFGS: 79 19:02:33 -323.824382 0.0000 BFGS: 80 19:02:34 -323.824374 0.0000 BFGS: 81 19:02:34 -323.824528 0.0002 BFGS: 82 19:02:34 -323.824378 0.0000 BFGS: 83 19:02:34 -323.824380 0.0000 BFGS: 84 19:02:34 -323.824380 0.0000 BFGS: 85 19:02:34 -323.824383 0.0000 BFGS: 86 19:02:35 -323.824386 0.0000 BFGS: 87 19:02:35 -323.824534 0.0002 BFGS: 88 19:02:35 -323.824382 0.0000 BFGS: 89 19:02:35 -323.824383 0.0000 BFGS: 90 19:02:35 -323.824384 0.0000 BFGS: 91 19:02:36 -323.824382 0.0000 BFGS: 92 19:02:36 -323.824382 0.0000 BFGS: 93 19:02:36 -323.824380 0.0000 BFGS: 94 19:02:36 -323.824380 0.0000 BFGS: 95 19:02:36 -323.824381 0.0000 BFGS: 96 19:02:37 -323.824381 0.0000 BFGS: 97 19:02:37 -323.824381 0.0000 BFGS: 98 19:02:37 -323.824533 0.0002 BFGS: 99 19:02:37 -323.824381 0.0000 BFGS: 100 19:02:38 -323.824380 0.0000 BFGS: 101 19:02:39 -323.824380 0.0000 BFGS: 102 19:02:39 -323.824380 0.0000 BFGS: 103 19:02:39 -323.824380 0.0000 BFGS: 104 19:02:40 -323.824381 0.0000 BFGS: 105 19:02:40 -323.824380 0.0000 BFGS: 106 19:02:40 -323.824381 0.0000 BFGS: 107 19:02:40 -323.824380 0.0000 BFGS: 108 19:02:40 -323.824380 0.0000 BFGS: 109 19:02:40 -323.824381 0.0000 BFGS: 110 19:02:40 -323.824380 0.0000 BFGS: 111 19:02:40 -323.824380 0.0000 BFGS: 112 19:02:40 -323.824381 0.0000 BFGS: 113 19:02:40 -323.824380 0.0000 BFGS: 114 19:02:40 -323.824381 0.0000 BFGS: 115 19:02:40 -323.824380 0.0000 BFGS: 116 19:02:40 -323.824380 0.0000 BFGS: 117 19:02:40 -323.824381 0.0000 BFGS: 118 19:02:40 -323.824380 0.0000 BFGS: 119 19:02:40 -323.824533 0.0002 BFGS: 120 19:02:40 -323.824382 0.0000 BFGS: 121 19:02:40 -323.824381 0.0000 BFGS: 122 19:02:41 -323.824377 0.0000 BFGS: 123 19:02:41 -323.824380 0.0000 BFGS: 124 19:02:41 -323.824533 0.0002 BFGS: 125 19:02:41 -323.824534 0.0002 BFGS: 126 19:02:41 -323.824380 0.0000 BFGS: 127 19:02:41 -323.824380 0.0000 BFGS: 128 19:02:41 -323.824380 0.0000 BFGS: 129 19:02:41 -323.824381 0.0000 BFGS: 130 19:02:41 -323.824380 0.0000 BFGS: 131 19:02:41 -323.824380 0.0000 BFGS: 132 19:02:41 -323.824380 0.0000 BFGS: 133 19:02:41 -323.824380 0.0000 BFGS: 134 19:02:41 -323.824381 0.0000 BFGS: 135 19:02:41 -323.824380 0.0000 BFGS: 136 19:02:41 -323.824381 0.0000 BFGS: 137 19:02:41 -323.824532 0.0002 BFGS: 138 19:02:41 -323.824381 0.0000 BFGS: 139 19:02:42 -323.824381 0.0000 BFGS: 140 19:02:42 -323.824380 0.0000 BFGS: 141 19:02:42 -323.824381 0.0000 BFGS: 142 19:02:42 -323.824379 0.0000 BFGS: 143 19:02:42 -323.824379 0.0000 BFGS: 144 19:02:42 -323.824381 0.0000 BFGS: 145 19:02:42 -323.824379 0.0000 BFGS: 146 19:02:42 -323.824380 0.0000 BFGS: 147 19:02:42 -323.824381 0.0000 BFGS: 148 19:02:43 -323.824379 0.0000 BFGS: 149 19:02:43 -323.824381 0.0000 BFGS: 150 19:02:43 -323.824379 0.0000 BFGS: 151 19:02:43 -323.824380 0.0000 BFGS: 152 19:02:44 -323.824381 0.0000 BFGS: 153 19:02:44 -323.824379 0.0000 BFGS: 154 19:02:45 -323.824381 0.0000 BFGS: 155 19:02:45 -323.824379 0.0000 BFGS: 156 19:02:46 -323.824532 0.0002 BFGS: 157 19:02:46 -323.824380 0.0000 BFGS: 158 19:02:46 -323.824380 0.0000 BFGS: 159 19:02:47 -323.824380 0.0000 BFGS: 160 19:02:47 -323.824533 0.0002 BFGS: 161 19:02:47 -323.824532 0.0002 BFGS: 162 19:02:47 -323.824381 0.0000 BFGS: 163 19:02:48 -323.824380 0.0000 BFGS: 164 19:02:48 -323.824379 0.0000 BFGS: 165 19:02:48 -323.824381 0.0000 BFGS: 166 19:02:48 -323.824380 0.0000 BFGS: 167 19:02:49 -323.824533 0.0002 BFGS: 168 19:02:49 -323.824385 0.0000 BFGS: 169 19:02:49 -323.824382 0.0000 BFGS: 170 19:02:49 -323.824382 0.0000 BFGS: 171 19:02:50 -323.824535 0.0002 BFGS: 172 19:02:50 -323.824381 0.0000 BFGS: 173 19:02:51 -323.824382 0.0000 BFGS: 174 19:02:51 -323.824382 0.0000 BFGS: 175 19:02:51 -323.824382 0.0000 BFGS: 176 19:02:51 -323.824382 0.0000 BFGS: 177 19:02:52 -323.824382 0.0000 BFGS: 178 19:02:52 -323.824382 0.0000 BFGS: 179 19:02:52 -323.824382 0.0000 BFGS: 180 19:02:52 -323.824382 0.0000 BFGS: 181 19:02:52 -323.824382 0.0000 BFGS: 182 19:02:53 -323.824382 0.0000 BFGS: 183 19:02:53 -323.824382 0.0000 BFGS: 184 19:02:53 -323.824382 0.0000 BFGS: 185 19:02:53 -323.824382 0.0000 BFGS: 186 19:02:54 -323.824382 0.0000 BFGS: 187 19:02:54 -323.824382 0.0000 BFGS: 188 19:02:55 -323.824382 0.0000 BFGS: 189 19:02:55 -323.824382 0.0000 BFGS: 190 19:02:55 -323.824382 0.0000 BFGS: 191 19:02:55 -323.824382 0.0000 BFGS: 192 19:02:56 -323.824382 0.0000 BFGS: 193 19:02:56 -323.824382 0.0000 BFGS: 194 19:02:56 -323.824382 0.0000 BFGS: 195 19:02:56 -323.824382 0.0000 BFGS: 196 19:02:56 -323.824382 0.0000 BFGS: 197 19:02:56 -323.824382 0.0000 BFGS: 198 19:02:57 -323.824534 0.0002 BFGS: 199 19:02:57 -323.824382 0.0000 BFGS: 200 19:02:57 -323.824382 0.0000 BFGS: 201 19:02:58 -323.824383 0.0000 BFGS: 202 19:02:58 -323.824382 0.0000 BFGS: 203 19:02:58 -323.824382 0.0000 BFGS: 204 19:02:58 -323.824382 0.0000 BFGS: 205 19:02:59 -323.824382 0.0000 BFGS: 206 19:02:59 -323.824382 0.0000 BFGS: 207 19:03:00 -323.824382 0.0000 BFGS: 208 19:03:00 -323.824382 0.0000 BFGS: 209 19:03:00 -323.824382 0.0000 BFGS: 210 19:03:01 -323.824382 0.0000 BFGS: 211 19:03:01 -323.824382 0.0000 BFGS: 212 19:03:01 -323.824382 0.0000 BFGS: 213 19:03:01 -323.824382 0.0000 BFGS: 214 19:03:01 -323.824382 0.0000 BFGS: 215 19:03:02 -323.824382 0.0000 BFGS: 216 19:03:02 -323.824535 0.0002 BFGS: 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0.0000 BFGS: 270 19:03:14 -323.824382 0.0000 BFGS: 271 19:03:14 -323.824382 0.0000 BFGS: 272 19:03:14 -323.824382 0.0000 BFGS: 273 19:03:14 -323.824382 0.0000 BFGS: 274 19:03:15 -323.824382 0.0000 BFGS: 275 19:03:16 -323.824382 0.0000 BFGS: 276 19:03:16 -323.824382 0.0000 BFGS: 277 19:03:17 -323.824382 0.0000 BFGS: 278 19:03:17 -323.824382 0.0000 BFGS: 279 19:03:17 -323.824382 0.0000 BFGS: 280 19:03:18 -323.824382 0.0000 BFGS: 281 19:03:18 -323.824382 0.0000 BFGS: 282 19:03:19 -323.824382 0.0000 BFGS: 283 19:03:19 -323.824382 0.0000 BFGS: 284 19:03:19 -323.824382 0.0000 BFGS: 285 19:03:19 -323.824382 0.0000 BFGS: 286 19:03:19 -323.824382 0.0000 BFGS: 287 19:03:19 -323.824382 0.0000 BFGS: 288 19:03:19 -323.824382 0.0000 BFGS: 289 19:03:20 -323.824382 0.0000 BFGS: 290 19:03:20 -323.824382 0.0000 BFGS: 291 19:03:20 -323.824382 0.0000 BFGS: 292 19:03:21 -323.824382 0.0000 BFGS: 293 19:03:21 -323.824382 0.0000 BFGS: 294 19:03:21 -323.824382 0.0000 BFGS: 295 19:03:22 -323.824534 0.0002 BFGS: 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0.0000 BFGS: 349 19:03:33 -323.824382 0.0000 BFGS: 350 19:03:33 -323.824535 0.0002 BFGS: 351 19:03:34 -323.824382 0.0000 BFGS: 352 19:03:34 -323.824382 0.0000 BFGS: 353 19:03:34 -323.824382 0.0000 BFGS: 354 19:03:34 -323.824535 0.0002 BFGS: 355 19:03:34 -323.824382 0.0000 BFGS: 356 19:03:34 -323.824382 0.0000 BFGS: 357 19:03:34 -323.824382 0.0000 BFGS: 358 19:03:34 -323.824382 0.0000 BFGS: 359 19:03:34 -323.824382 0.0000 BFGS: 360 19:03:34 -323.824382 0.0000 BFGS: 361 19:03:34 -323.824382 0.0000 BFGS: 362 19:03:35 -323.824382 0.0000 BFGS: 363 19:03:35 -323.824382 0.0000 BFGS: 364 19:03:35 -323.824382 0.0000 BFGS: 365 19:03:35 -323.824382 0.0000 BFGS: 366 19:03:35 -323.824382 0.0000 BFGS: 367 19:03:35 -323.824382 0.0000 BFGS: 368 19:03:35 -323.824382 0.0000 BFGS: 369 19:03:35 -323.824382 0.0000 BFGS: 370 19:03:35 -323.824382 0.0000 BFGS: 371 19:03:35 -323.824382 0.0000 BFGS: 372 19:03:36 -323.824535 0.0002 BFGS: 373 19:03:36 -323.824382 0.0000 BFGS: 374 19:03:36 -323.824382 0.0000 BFGS: 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19:18:05 -323.824382 0.0000 BFGS: 9754 19:18:05 -323.824534 0.0002 BFGS: 9755 19:18:05 -323.824382 0.0000 BFGS: 9756 19:18:06 -323.824380 0.0000 BFGS: 9757 19:18:06 -323.824382 0.0000 BFGS: 9758 19:18:06 -323.824382 0.0000 BFGS: 9759 19:18:06 -323.824382 0.0000 BFGS: 9760 19:18:06 -323.824382 0.0000 BFGS: 9761 19:18:06 -323.824380 0.0000 BFGS: 9762 19:18:06 -323.824381 0.0000 BFGS: 9763 19:18:07 -323.824382 0.0000 BFGS: 9764 19:18:07 -323.824382 0.0000 BFGS: 9765 19:18:07 -323.824382 0.0000 BFGS: 9766 19:18:07 -323.824533 0.0002 BFGS: 9767 19:18:07 -323.824382 0.0000 BFGS: 9768 19:18:07 -323.824534 0.0002 BFGS: 9769 19:18:07 -323.824383 0.0000 BFGS: 9770 19:18:08 -323.824380 0.0000 BFGS: 9771 19:18:08 -323.824534 0.0002 BFGS: 9772 19:18:08 -323.824382 0.0000 BFGS: 9773 19:18:08 -323.824382 0.0000 BFGS: 9774 19:18:08 -323.824382 0.0000 BFGS: 9775 19:18:08 -323.824380 0.0000 BFGS: 9776 19:18:08 -323.824382 0.0000 BFGS: 9777 19:18:08 -323.824381 0.0000 BFGS: 9778 19:18:08 -323.824380 0.0000 BFGS: 9779 19:18:08 -323.824382 0.0000 BFGS: 9780 19:18:09 -323.824381 0.0000 BFGS: 9781 19:18:09 -323.824380 0.0000 BFGS: 9782 19:18:09 -323.824382 0.0000 BFGS: 9783 19:18:09 -323.824381 0.0000 BFGS: 9784 19:18:09 -323.824381 0.0000 BFGS: 9785 19:18:10 -323.824382 0.0000 BFGS: 9786 19:18:10 -323.824380 0.0000 BFGS: 9787 19:18:10 -323.824382 0.0000 BFGS: 9788 19:18:10 -323.824381 0.0000 BFGS: 9789 19:18:10 -323.824380 0.0000 BFGS: 9790 19:18:10 -323.824382 0.0000 BFGS: 9791 19:18:10 -323.824381 0.0000 BFGS: 9792 19:18:10 -323.824380 0.0000 BFGS: 9793 19:18:11 -323.824383 0.0000 BFGS: 9794 19:18:11 -323.824381 0.0000 BFGS: 9795 19:18:11 -323.824380 0.0000 BFGS: 9796 19:18:11 -323.824381 0.0000 BFGS: 9797 19:18:11 -323.824382 0.0000 BFGS: 9798 19:18:11 -323.824379 0.0000 BFGS: 9799 19:18:11 -323.824382 0.0000 BFGS: 9800 19:18:12 -323.824381 0.0000 BFGS: 9801 19:18:12 -323.824381 0.0000 BFGS: 9802 19:18:12 -323.824382 0.0000 BFGS: 9803 19:18:12 -323.824380 0.0000 BFGS: 9804 19:18:12 -323.824382 0.0000 BFGS: 9805 19:18:12 -323.824382 0.0000 BFGS: 9806 19:18:12 -323.824379 0.0000 BFGS: 9807 19:18:12 -323.824382 0.0000 BFGS: 9808 19:18:12 -323.824534 0.0002 BFGS: 9809 19:18:12 -323.824381 0.0000 BFGS: 9810 19:18:12 -323.824382 0.0000 BFGS: 9811 19:18:12 -323.824380 0.0000 BFGS: 9812 19:18:13 -323.824382 0.0000 BFGS: 9813 19:18:13 -323.824381 0.0000 BFGS: 9814 19:18:13 -323.824380 0.0000 BFGS: 9815 19:18:13 -323.824383 0.0000 BFGS: 9816 19:18:13 -323.824381 0.0000 BFGS: 9817 19:18:13 -323.824380 0.0000 BFGS: 9818 19:18:13 -323.824381 0.0000 BFGS: 9819 19:18:13 -323.824382 0.0000 BFGS: 9820 19:18:13 -323.824380 0.0000 BFGS: 9821 19:18:13 -323.824381 0.0000 BFGS: 9822 19:18:13 -323.824383 0.0000 BFGS: 9823 19:18:13 -323.824379 0.0000 BFGS: 9824 19:18:13 -323.824382 0.0000 BFGS: 9825 19:18:14 -323.824380 0.0000 BFGS: 9826 19:18:14 -323.824382 0.0000 BFGS: 9827 19:18:14 -323.824382 0.0000 BFGS: 9828 19:18:14 -323.824379 0.0000 BFGS: 9829 19:18:14 -323.824382 0.0000 BFGS: 9830 19:18:14 -323.824383 0.0000 BFGS: 9831 19:18:14 -323.824379 0.0000 BFGS: 9832 19:18:14 -323.824382 0.0000 BFGS: 9833 19:18:14 -323.824381 0.0000 BFGS: 9834 19:18:14 -323.824380 0.0000 BFGS: 9835 19:18:14 -323.824382 0.0000 BFGS: 9836 19:18:14 -323.824380 0.0000 BFGS: 9837 19:18:14 -323.824382 0.0000 BFGS: 9838 19:18:15 -323.824382 0.0000 BFGS: 9839 19:18:15 -323.824380 0.0000 BFGS: 9840 19:18:15 -323.824381 0.0000 BFGS: 9841 19:18:15 -323.824382 0.0000 BFGS: 9842 19:18:15 -323.824380 0.0000 BFGS: 9843 19:18:15 -323.824382 0.0000 BFGS: 9844 19:18:15 -323.824382 0.0000 BFGS: 9845 19:18:15 -323.824380 0.0000 BFGS: 9846 19:18:15 -323.824382 0.0000 BFGS: 9847 19:18:15 -323.824382 0.0000 BFGS: 9848 19:18:15 -323.824379 0.0000 BFGS: 9849 19:18:15 -323.824382 0.0000 BFGS: 9850 19:18:16 -323.824381 0.0000 BFGS: 9851 19:18:16 -323.824380 0.0000 BFGS: 9852 19:18:16 -323.824382 0.0000 BFGS: 9853 19:18:16 -323.824381 0.0000 BFGS: 9854 19:18:16 -323.824380 0.0000 BFGS: 9855 19:18:16 -323.824534 0.0002 BFGS: 9856 19:18:16 -323.824533 0.0002 BFGS: 9857 19:18:16 -323.824383 0.0000 BFGS: 9858 19:18:16 -323.824381 0.0000 BFGS: 9859 19:18:16 -323.824382 0.0000 BFGS: 9860 19:18:16 -323.824534 0.0002 BFGS: 9861 19:18:16 -323.824382 0.0000 BFGS: 9862 19:18:16 -323.824382 0.0000 BFGS: 9863 19:18:16 -323.824380 0.0000 BFGS: 9864 19:18:17 -323.824382 0.0000 BFGS: 9865 19:18:17 -323.824381 0.0000 BFGS: 9866 19:18:17 -323.824533 0.0002 BFGS: 9867 19:18:17 -323.824383 0.0000 BFGS: 9868 19:18:17 -323.824380 0.0000 BFGS: 9869 19:18:17 -323.824382 0.0000 BFGS: 9870 19:18:17 -323.824381 0.0000 BFGS: 9871 19:18:17 -323.824380 0.0000 BFGS: 9872 19:18:17 -323.824382 0.0000 BFGS: 9873 19:18:17 -323.824380 0.0000 BFGS: 9874 19:18:17 -323.824382 0.0000 BFGS: 9875 19:18:17 -323.824381 0.0000 BFGS: 9876 19:18:18 -323.824381 0.0000 BFGS: 9877 19:18:18 -323.824382 0.0000 BFGS: 9878 19:18:18 -323.824381 0.0000 BFGS: 9879 19:18:18 -323.824380 0.0000 BFGS: 9880 19:18:18 -323.824383 0.0000 BFGS: 9881 19:18:18 -323.824381 0.0000 BFGS: 9882 19:18:18 -323.824380 0.0000 BFGS: 9883 19:18:18 -323.824381 0.0000 BFGS: 9884 19:18:18 -323.824383 0.0000 BFGS: 9885 19:18:18 -323.824379 0.0000 BFGS: 9886 19:18:18 -323.824381 0.0000 BFGS: 9887 19:18:18 -323.824380 0.0000 BFGS: 9888 19:18:18 -323.824382 0.0000 BFGS: 9889 19:18:19 -323.824383 0.0000 BFGS: 9890 19:18:19 -323.824379 0.0000 BFGS: 9891 19:18:19 -323.824382 0.0000 BFGS: 9892 19:18:19 -323.824381 0.0000 BFGS: 9893 19:18:19 -323.824381 0.0000 BFGS: 9894 19:18:19 -323.824381 0.0000 BFGS: 9895 19:18:19 -323.824381 0.0000 BFGS: 9896 19:18:19 -323.824380 0.0000 BFGS: 9897 19:18:19 -323.824383 0.0000 BFGS: 9898 19:18:19 -323.824381 0.0000 BFGS: 9899 19:18:19 -323.824380 0.0000 BFGS: 9900 19:18:19 -323.824381 0.0000 BFGS: 9901 19:18:19 -323.824382 0.0000 BFGS: 9902 19:18:19 -323.824532 0.0002 BFGS: 9903 19:18:19 -323.824383 0.0000 BFGS: 9904 19:18:19 -323.824380 0.0000 BFGS: 9905 19:18:20 -323.824533 0.0002 BFGS: 9906 19:18:20 -323.824382 0.0000 BFGS: 9907 19:18:20 -323.824382 0.0000 BFGS: 9908 19:18:20 -323.824381 0.0000 BFGS: 9909 19:18:20 -323.824380 0.0000 BFGS: 9910 19:18:20 -323.824382 0.0000 BFGS: 9911 19:18:20 -323.824381 0.0000 BFGS: 9912 19:18:20 -323.824380 0.0000 BFGS: 9913 19:18:20 -323.824382 0.0000 BFGS: 9914 19:18:20 -323.824379 0.0000 BFGS: 9915 19:18:20 -323.824383 0.0000 BFGS: 9916 19:18:20 -323.824381 0.0000 BFGS: 9917 19:18:20 -323.824381 0.0000 BFGS: 9918 19:18:20 -323.824382 0.0000 BFGS: 9919 19:18:20 -323.824381 0.0000 BFGS: 9920 19:18:21 -323.824380 0.0000 BFGS: 9921 19:18:21 -323.824383 0.0000 BFGS: 9922 19:18:21 -323.824379 0.0000 BFGS: 9923 19:18:21 -323.824382 0.0000 BFGS: 9924 19:18:21 -323.824382 0.0000 BFGS: 9925 19:18:21 -323.824380 0.0000 BFGS: 9926 19:18:21 -323.824382 0.0000 BFGS: 9927 19:18:21 -323.824381 0.0000 BFGS: 9928 19:18:21 -323.824532 0.0002 BFGS: 9929 19:18:21 -323.824382 0.0000 BFGS: 9930 19:18:21 -323.824380 0.0000 BFGS: 9931 19:18:21 -323.824382 0.0000 BFGS: 9932 19:18:21 -323.824382 0.0000 BFGS: 9933 19:18:21 -323.824380 0.0000 BFGS: 9934 19:18:21 -323.824383 0.0000 BFGS: 9935 19:18:22 -323.824379 0.0000 BFGS: 9936 19:18:22 -323.824383 0.0000 BFGS: 9937 19:18:22 -323.824381 0.0000 BFGS: 9938 19:18:22 -323.824380 0.0000 BFGS: 9939 19:18:22 -323.824383 0.0000 BFGS: 9940 19:18:22 -323.824381 0.0000 BFGS: 9941 19:18:22 -323.824381 0.0000 BFGS: 9942 19:18:22 -323.824382 0.0000 BFGS: 9943 19:18:22 -323.824380 0.0000 BFGS: 9944 19:18:22 -323.824383 0.0000 BFGS: 9945 19:18:22 -323.824533 0.0002 BFGS: 9946 19:18:22 -323.824534 0.0002 BFGS: 9947 19:18:22 -323.824537 0.0002 BFGS: 9948 19:18:22 -323.824381 0.0000 BFGS: 9949 19:18:23 -323.824535 0.0002 BFGS: 9950 19:18:23 -323.824383 0.0000 BFGS: 9951 19:18:23 -323.824383 0.0000 BFGS: 9952 19:18:23 -323.824532 0.0002 BFGS: 9953 19:18:23 -323.824385 0.0000 BFGS: 9954 19:18:23 -323.824381 0.0000 BFGS: 9955 19:18:23 -323.824381 0.0000 BFGS: 9956 19:18:23 -323.824382 0.0000 BFGS: 9957 19:18:23 -323.824379 0.0000 BFGS: 9958 19:18:23 -323.824382 0.0000 BFGS: 9959 19:18:23 -323.824380 0.0000 BFGS: 9960 19:18:23 -323.824534 0.0002 BFGS: 9961 19:18:23 -323.824382 0.0000 BFGS: 9962 19:18:23 -323.824382 0.0000 BFGS: 9963 19:18:23 -323.824382 0.0000 BFGS: 9964 19:18:24 -323.824380 0.0000 BFGS: 9965 19:18:24 -323.824382 0.0000 BFGS: 9966 19:18:24 -323.824380 0.0000 BFGS: 9967 19:18:24 -323.824382 0.0000 BFGS: 9968 19:18:24 -323.824382 0.0000 BFGS: 9969 19:18:24 -323.824380 0.0000 BFGS: 9970 19:18:24 -323.824382 0.0000 BFGS: 9971 19:18:24 -323.824382 0.0000 BFGS: 9972 19:18:24 -323.824380 0.0000 BFGS: 9973 19:18:24 -323.824382 0.0000 BFGS: 9974 19:18:24 -323.824380 0.0000 BFGS: 9975 19:18:24 -323.824382 0.0000 BFGS: 9976 19:18:24 -323.824381 0.0000 BFGS: 9977 19:18:24 -323.824380 0.0000 BFGS: 9978 19:18:24 -323.824382 0.0000 BFGS: 9979 19:18:25 -323.824381 0.0000 BFGS: 9980 19:18:25 -323.824380 0.0000 BFGS: 9981 19:18:25 -323.824535 0.0002 BFGS: 9982 19:18:25 -323.824381 0.0000 BFGS: 9983 19:18:25 -323.824382 0.0000 BFGS: 9984 19:18:25 -323.824380 0.0000 BFGS: 9985 19:18:25 -323.824383 0.0000 BFGS: 9986 19:18:25 -323.824381 0.0000 BFGS: 9987 19:18:25 -323.824380 0.0000 BFGS: 9988 19:18:25 -323.824382 0.0000 BFGS: 9989 19:18:25 -323.824380 0.0000 BFGS: 9990 19:18:25 -323.824382 0.0000 BFGS: 9991 19:18:25 -323.824381 0.0000 BFGS: 9992 19:18:25 -323.824533 0.0002 BFGS: 9993 19:18:25 -323.824383 0.0000 BFGS: 9994 19:18:26 -323.824380 0.0000 BFGS: 9995 19:18:26 -323.824383 0.0000 BFGS: 9996 19:18:26 -323.824380 0.0000 BFGS: 9997 19:18:26 -323.824381 0.0000 BFGS: 9998 19:18:26 -323.824382 0.0000 BFGS: 9999 19:18:26 -323.824380 0.0000 BFGS: 10000 19:18:26 -323.824382 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.459118482042654e-06 eV/Angstrom Maximum stress component: 2.0285365198490395e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.84866463e-01 4.68217537e-37 5.18693381e-36] [7.15133537e-01 0.00000000e+00 7.97534604e-36] [2.15133537e-01 5.00000000e-01 5.00000000e-01] [7.84866463e-01 5.00000000e-01 5.00000000e-01] [1.59887371e-01 0.00000000e+00 5.00000000e-01] [8.40112629e-01 0.00000000e+00 5.00000000e-01] [3.40112629e-01 5.00000000e-01 0.00000000e+00] [6.59887371e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.28526460e-01 0.00000000e+00] [0.00000000e+00 8.71473540e-01 0.00000000e+00] [5.00000000e-01 3.71473540e-01 5.00000000e-01] [5.00000000e-01 6.28526460e-01 5.00000000e-01] [1.68915932e-01 9.84310424e-02 2.07556074e-01] [8.31084068e-01 9.01568958e-01 2.07556074e-01] [8.31084068e-01 9.84310424e-02 7.92443926e-01] [1.68915932e-01 9.01568958e-01 7.92443926e-01] [3.31084068e-01 4.01568958e-01 2.92443926e-01] [6.68915932e-01 5.98431042e-01 2.92443926e-01] [6.68915932e-01 4.01568958e-01 7.07556074e-01] [3.31084068e-01 5.98431042e-01 7.07556074e-01]] cellpar = Cell([7.933570751307562, 9.593645497599683, 4.58261305603778]) forces = [[-5.00678704e-29 1.89201297e-29 5.42256643e-30] [ 2.50339352e-29 -3.02722075e-29 0.00000000e+00] [ 2.50339352e-29 0.00000000e+00 -7.23008857e-30] [-2.50339352e-29 -1.51361037e-29 -1.80752214e-30] [-1.26031214e-07 -1.51361037e-29 1.80752214e-30] [ 1.26031214e-07 1.51361037e-29 0.00000000e+00] [ 1.26031214e-07 -2.27041556e-29 -3.61504428e-30] [-1.26031214e-07 -3.02722075e-29 0.00000000e+00] [-1.99661018e-07 0.00000000e+00 -2.89203543e-29] [ 1.99661018e-07 7.56805187e-30 2.71128321e-29] [ 1.99661018e-07 0.00000000e+00 2.89203543e-29] [-1.99661018e-07 -9.46006484e-30 -1.44601771e-29] [ 0.00000000e+00 -5.23485278e-06 0.00000000e+00] [ 0.00000000e+00 5.23485278e-06 0.00000000e+00] [ 0.00000000e+00 5.23485278e-06 0.00000000e+00] [ 0.00000000e+00 -5.23485278e-06 0.00000000e+00] [-4.91044412e-07 9.45911848e-06 -2.44746430e-07] [ 4.91044412e-07 -9.45911848e-06 -2.44746430e-07] [ 4.91044412e-07 9.45911848e-06 2.44746430e-07] [-4.91044412e-07 -9.45911848e-06 2.44746430e-07] [ 4.91044412e-07 -9.45911848e-06 2.44746430e-07] [-4.91044412e-07 9.45911848e-06 2.44746430e-07] [-4.91044412e-07 -9.45911848e-06 -2.44746430e-07] [ 4.91044412e-07 9.45911848e-06 -2.44746430e-07]] stress = [ 2.06634623e-08 2.02853652e-07 -3.90403886e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.492682582040727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0