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 12:58:46 -323.235224 1.5028 BFGS: 1 12:58:47 -323.525059 0.8715 BFGS: 2 12:58:47 -323.675988 0.3446 BFGS: 3 12:58:47 -323.691698 0.2223 BFGS: 4 12:58:47 -323.695810 0.1983 BFGS: 5 12:58:47 -323.700266 0.1901 BFGS: 6 12:58:47 -323.706995 0.1801 BFGS: 7 12:58:47 -323.713121 0.1545 BFGS: 8 12:58:47 -323.716773 0.1207 BFGS: 9 12:58:47 -323.720348 0.1063 BFGS: 10 12:58:47 -323.726027 0.1680 BFGS: 11 12:58:47 -323.735194 0.2382 BFGS: 12 12:58:47 -323.744315 0.2008 BFGS: 13 12:58:47 -323.747626 0.2016 BFGS: 14 12:58:47 -323.749536 0.1961 BFGS: 15 12:58:47 -323.751867 0.1851 BFGS: 16 12:58:47 -323.756295 0.1656 BFGS: 17 12:58:47 -323.765548 0.2353 BFGS: 18 12:58:47 -323.771445 0.2662 BFGS: 19 12:58:47 -323.778772 0.2751 BFGS: 20 12:58:47 -323.784994 0.2699 BFGS: 21 12:58:47 -323.790774 0.2547 BFGS: 22 12:58:48 -323.796157 0.2323 BFGS: 23 12:58:48 -323.804500 0.2047 BFGS: 24 12:58:48 -323.810892 0.1736 BFGS: 25 12:58:48 -323.814489 0.1395 BFGS: 26 12:58:48 -323.818629 0.1020 BFGS: 27 12:58:48 -323.821269 0.0624 BFGS: 28 12:58:48 -323.822142 0.0321 BFGS: 29 12:58:48 -323.822298 0.0336 BFGS: 30 12:58:48 -323.822352 0.0340 BFGS: 31 12:58:48 -323.822581 0.0352 BFGS: 32 12:58:48 -323.822890 0.0462 BFGS: 33 12:58:48 -323.823388 0.0574 BFGS: 34 12:58:48 -323.823967 0.0458 BFGS: 35 12:58:48 -323.824231 0.0248 BFGS: 36 12:58:48 -323.824336 0.0087 BFGS: 37 12:58:48 -323.824521 0.0051 BFGS: 38 12:58:48 -323.824637 0.0031 BFGS: 39 12:58:48 -323.824382 0.0009 BFGS: 40 12:58:48 -323.824380 0.0001 BFGS: 41 12:58:48 -323.824385 0.0001 BFGS: 42 12:58:48 -323.824384 0.0000 BFGS: 43 12:58:48 -323.824380 0.0000 BFGS: 44 12:58:49 -323.824528 0.0002 BFGS: 45 12:58:49 -323.824379 0.0000 BFGS: 46 12:58:49 -323.824381 0.0000 BFGS: 47 12:58:49 -323.824381 0.0000 BFGS: 48 12:58:49 -323.824380 0.0000 BFGS: 49 12:58:49 -323.824381 0.0000 BFGS: 50 12:58:49 -323.824380 0.0000 BFGS: 51 12:58:49 -323.824381 0.0000 BFGS: 52 12:58:49 -323.824380 0.0000 BFGS: 53 12:58:49 -323.824533 0.0002 BFGS: 54 12:58:49 -323.824384 0.0000 BFGS: 55 12:58:49 -323.824386 0.0000 BFGS: 56 12:58:49 -323.824383 0.0000 BFGS: 57 12:58:49 -323.824381 0.0000 BFGS: 58 12:58:49 -323.824385 0.0000 BFGS: 59 12:58:49 -323.824379 0.0000 BFGS: 60 12:58:49 -323.824383 0.0000 BFGS: 61 12:58:49 -323.824382 0.0000 BFGS: 62 12:58:49 -323.824382 0.0000 BFGS: 63 12:58:49 -323.824375 0.0000 BFGS: 64 12:58:49 -323.824383 0.0000 BFGS: 65 12:58:49 -323.824382 0.0000 BFGS: 66 12:58:50 -323.824380 0.0000 BFGS: 67 12:58:50 -323.824381 0.0000 BFGS: 68 12:58:50 -323.824378 0.0000 BFGS: 69 12:58:50 -323.824529 0.0002 BFGS: 70 12:58:50 -323.824383 0.0000 BFGS: 71 12:58:50 -323.824385 0.0000 BFGS: 72 12:58:50 -323.824375 0.0000 BFGS: 73 12:58:50 -323.824528 0.0002 BFGS: 74 12:58:50 -323.824381 0.0000 BFGS: 75 12:58:50 -323.824378 0.0000 BFGS: 76 12:58:50 -323.824376 0.0000 BFGS: 77 12:58:50 -323.824377 0.0000 BFGS: 78 12:58:50 -323.824376 0.0000 BFGS: 79 12:58:50 -323.824382 0.0000 BFGS: 80 12:58:50 -323.824374 0.0000 BFGS: 81 12:58:50 -323.824528 0.0002 BFGS: 82 12:58:50 -323.824378 0.0000 BFGS: 83 12:58:50 -323.824380 0.0000 BFGS: 84 12:58:50 -323.824380 0.0000 BFGS: 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0.0000 BFGS: 112 12:58:51 -323.824381 0.0000 BFGS: 113 12:58:51 -323.824380 0.0000 BFGS: 114 12:58:51 -323.824381 0.0000 BFGS: 115 12:58:51 -323.824380 0.0000 BFGS: 116 12:58:51 -323.824380 0.0000 BFGS: 117 12:58:51 -323.824381 0.0000 BFGS: 118 12:58:51 -323.824380 0.0000 BFGS: 119 12:58:51 -323.824533 0.0002 BFGS: 120 12:58:51 -323.824382 0.0000 BFGS: 121 12:58:51 -323.824381 0.0000 BFGS: 122 12:58:51 -323.824377 0.0000 BFGS: 123 12:58:51 -323.824380 0.0000 BFGS: 124 12:58:51 -323.824533 0.0002 BFGS: 125 12:58:51 -323.824534 0.0002 BFGS: 126 12:58:51 -323.824380 0.0000 BFGS: 127 12:58:51 -323.824380 0.0000 BFGS: 128 12:58:51 -323.824380 0.0000 BFGS: 129 12:58:51 -323.824381 0.0000 BFGS: 130 12:58:51 -323.824380 0.0000 BFGS: 131 12:58:51 -323.824380 0.0000 BFGS: 132 12:58:51 -323.824380 0.0000 BFGS: 133 12:58:51 -323.824380 0.0000 BFGS: 134 12:58:51 -323.824381 0.0000 BFGS: 135 12:58:51 -323.824380 0.0000 BFGS: 136 12:58:51 -323.824381 0.0000 BFGS: 137 12:58:52 -323.824532 0.0002 BFGS: 138 12:58:52 -323.824381 0.0000 BFGS: 139 12:58:52 -323.824381 0.0000 BFGS: 140 12:58:52 -323.824380 0.0000 BFGS: 141 12:58:52 -323.824381 0.0000 BFGS: 142 12:58:52 -323.824379 0.0000 BFGS: 143 12:58:52 -323.824379 0.0000 BFGS: 144 12:58:52 -323.824381 0.0000 BFGS: 145 12:58:52 -323.824379 0.0000 BFGS: 146 12:58:52 -323.824380 0.0000 BFGS: 147 12:58:52 -323.824381 0.0000 BFGS: 148 12:58:52 -323.824379 0.0000 BFGS: 149 12:58:52 -323.824381 0.0000 BFGS: 150 12:58:52 -323.824379 0.0000 BFGS: 151 12:58:52 -323.824380 0.0000 BFGS: 152 12:58:52 -323.824381 0.0000 BFGS: 153 12:58:52 -323.824379 0.0000 BFGS: 154 12:58:52 -323.824381 0.0000 BFGS: 155 12:58:52 -323.824379 0.0000 BFGS: 156 12:58:52 -323.824532 0.0002 BFGS: 157 12:58:52 -323.824380 0.0000 BFGS: 158 12:58:52 -323.824380 0.0000 BFGS: 159 12:58:52 -323.824380 0.0000 BFGS: 160 12:58:52 -323.824533 0.0002 BFGS: 161 12:58:52 -323.824532 0.0002 BFGS: 162 12:58:52 -323.824381 0.0000 BFGS: 163 12:58:52 -323.824380 0.0000 BFGS: 164 12:58:52 -323.824379 0.0000 BFGS: 165 12:58:52 -323.824381 0.0000 BFGS: 166 12:58:52 -323.824380 0.0000 BFGS: 167 12:58:52 -323.824533 0.0002 BFGS: 168 12:58:52 -323.824385 0.0000 BFGS: 169 12:58:52 -323.824382 0.0000 BFGS: 170 12:58:52 -323.824382 0.0000 BFGS: 171 12:58:53 -323.824535 0.0002 BFGS: 172 12:58:53 -323.824381 0.0000 BFGS: 173 12:58:53 -323.824382 0.0000 BFGS: 174 12:58:53 -323.824382 0.0000 BFGS: 175 12:58:53 -323.824382 0.0000 BFGS: 176 12:58:53 -323.824382 0.0000 BFGS: 177 12:58:53 -323.824382 0.0000 BFGS: 178 12:58:53 -323.824382 0.0000 BFGS: 179 12:58:53 -323.824382 0.0000 BFGS: 180 12:58:53 -323.824382 0.0000 BFGS: 181 12:58:53 -323.824382 0.0000 BFGS: 182 12:58:53 -323.824382 0.0000 BFGS: 183 12:58:53 -323.824382 0.0000 BFGS: 184 12:58:53 -323.824382 0.0000 BFGS: 185 12:58:53 -323.824382 0.0000 BFGS: 186 12:58:53 -323.824382 0.0000 BFGS: 187 12:58:53 -323.824382 0.0000 BFGS: 188 12:58:53 -323.824382 0.0000 BFGS: 189 12:58:53 -323.824382 0.0000 BFGS: 190 12:58:53 -323.824382 0.0000 BFGS: 191 12:58:53 -323.824382 0.0000 BFGS: 192 12:58:53 -323.824382 0.0000 BFGS: 193 12:58:53 -323.824382 0.0000 BFGS: 194 12:58:53 -323.824382 0.0000 BFGS: 195 12:58:53 -323.824382 0.0000 BFGS: 196 12:58:53 -323.824382 0.0000 BFGS: 197 12:58:53 -323.824382 0.0000 BFGS: 198 12:58:53 -323.824534 0.0002 BFGS: 199 12:58:53 -323.824382 0.0000 BFGS: 200 12:58:53 -323.824382 0.0000 BFGS: 201 12:58:53 -323.824383 0.0000 BFGS: 202 12:58:53 -323.824382 0.0000 BFGS: 203 12:58:53 -323.824382 0.0000 BFGS: 204 12:58:53 -323.824382 0.0000 BFGS: 205 12:58:53 -323.824382 0.0000 BFGS: 206 12:58:53 -323.824382 0.0000 BFGS: 207 12:58:53 -323.824382 0.0000 BFGS: 208 12:58:54 -323.824382 0.0000 BFGS: 209 12:58:54 -323.824382 0.0000 BFGS: 210 12:58:54 -323.824382 0.0000 BFGS: 211 12:58:54 -323.824382 0.0000 BFGS: 212 12:58:54 -323.824382 0.0000 BFGS: 213 12:58:54 -323.824382 0.0000 BFGS: 214 12:58:54 -323.824382 0.0000 BFGS: 215 12:58:54 -323.824382 0.0000 BFGS: 216 12:58:54 -323.824535 0.0002 BFGS: 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0.0000 BFGS: 270 12:58:55 -323.824382 0.0000 BFGS: 271 12:58:55 -323.824382 0.0000 BFGS: 272 12:58:55 -323.824382 0.0000 BFGS: 273 12:58:55 -323.824382 0.0000 BFGS: 274 12:58:55 -323.824382 0.0000 BFGS: 275 12:58:55 -323.824382 0.0000 BFGS: 276 12:58:55 -323.824382 0.0000 BFGS: 277 12:58:55 -323.824382 0.0000 BFGS: 278 12:58:55 -323.824382 0.0000 BFGS: 279 12:58:55 -323.824382 0.0000 BFGS: 280 12:58:55 -323.824382 0.0000 BFGS: 281 12:58:55 -323.824382 0.0000 BFGS: 282 12:58:55 -323.824382 0.0000 BFGS: 283 12:58:55 -323.824382 0.0000 BFGS: 284 12:58:55 -323.824382 0.0000 BFGS: 285 12:58:56 -323.824382 0.0000 BFGS: 286 12:58:56 -323.824382 0.0000 BFGS: 287 12:58:56 -323.824382 0.0000 BFGS: 288 12:58:56 -323.824382 0.0000 BFGS: 289 12:58:56 -323.824382 0.0000 BFGS: 290 12:58:56 -323.824382 0.0000 BFGS: 291 12:58:56 -323.824382 0.0000 BFGS: 292 12:58:56 -323.824382 0.0000 BFGS: 293 12:58:56 -323.824382 0.0000 BFGS: 294 12:58:56 -323.824382 0.0000 BFGS: 295 12:58:56 -323.824534 0.0002 BFGS: 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0.0000 BFGS: 349 12:58:57 -323.824382 0.0000 BFGS: 350 12:58:57 -323.824535 0.0002 BFGS: 351 12:58:57 -323.824382 0.0000 BFGS: 352 12:58:57 -323.824382 0.0000 BFGS: 353 12:58:57 -323.824382 0.0000 BFGS: 354 12:58:57 -323.824535 0.0002 BFGS: 355 12:58:57 -323.824382 0.0000 BFGS: 356 12:58:57 -323.824382 0.0000 BFGS: 357 12:58:57 -323.824382 0.0000 BFGS: 358 12:58:57 -323.824382 0.0000 BFGS: 359 12:58:57 -323.824382 0.0000 BFGS: 360 12:58:57 -323.824382 0.0000 BFGS: 361 12:58:57 -323.824382 0.0000 BFGS: 362 12:58:57 -323.824382 0.0000 BFGS: 363 12:58:57 -323.824382 0.0000 BFGS: 364 12:58:57 -323.824382 0.0000 BFGS: 365 12:58:57 -323.824382 0.0000 BFGS: 366 12:58:57 -323.824382 0.0000 BFGS: 367 12:58:57 -323.824382 0.0000 BFGS: 368 12:58:57 -323.824382 0.0000 BFGS: 369 12:58:57 -323.824382 0.0000 BFGS: 370 12:58:58 -323.824382 0.0000 BFGS: 371 12:58:58 -323.824382 0.0000 BFGS: 372 12:58:58 -323.824535 0.0002 BFGS: 373 12:58:58 -323.824382 0.0000 BFGS: 374 12:58:58 -323.824382 0.0000 BFGS: 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13:03:09 -323.824382 0.0000 BFGS: 9754 13:03:09 -323.824534 0.0002 BFGS: 9755 13:03:09 -323.824382 0.0000 BFGS: 9756 13:03:09 -323.824380 0.0000 BFGS: 9757 13:03:09 -323.824382 0.0000 BFGS: 9758 13:03:09 -323.824382 0.0000 BFGS: 9759 13:03:09 -323.824382 0.0000 BFGS: 9760 13:03:09 -323.824382 0.0000 BFGS: 9761 13:03:09 -323.824380 0.0000 BFGS: 9762 13:03:09 -323.824381 0.0000 BFGS: 9763 13:03:09 -323.824382 0.0000 BFGS: 9764 13:03:09 -323.824382 0.0000 BFGS: 9765 13:03:09 -323.824382 0.0000 BFGS: 9766 13:03:09 -323.824533 0.0002 BFGS: 9767 13:03:09 -323.824382 0.0000 BFGS: 9768 13:03:09 -323.824534 0.0002 BFGS: 9769 13:03:09 -323.824383 0.0000 BFGS: 9770 13:03:09 -323.824380 0.0000 BFGS: 9771 13:03:09 -323.824534 0.0002 BFGS: 9772 13:03:09 -323.824382 0.0000 BFGS: 9773 13:03:09 -323.824382 0.0000 BFGS: 9774 13:03:09 -323.824382 0.0000 BFGS: 9775 13:03:09 -323.824380 0.0000 BFGS: 9776 13:03:09 -323.824382 0.0000 BFGS: 9777 13:03:09 -323.824381 0.0000 BFGS: 9778 13:03:09 -323.824380 0.0000 BFGS: 9779 13:03:09 -323.824382 0.0000 BFGS: 9780 13:03:09 -323.824381 0.0000 BFGS: 9781 13:03:09 -323.824380 0.0000 BFGS: 9782 13:03:09 -323.824382 0.0000 BFGS: 9783 13:03:09 -323.824381 0.0000 BFGS: 9784 13:03:09 -323.824381 0.0000 BFGS: 9785 13:03:09 -323.824382 0.0000 BFGS: 9786 13:03:09 -323.824380 0.0000 BFGS: 9787 13:03:09 -323.824382 0.0000 BFGS: 9788 13:03:09 -323.824381 0.0000 BFGS: 9789 13:03:09 -323.824380 0.0000 BFGS: 9790 13:03:09 -323.824382 0.0000 BFGS: 9791 13:03:09 -323.824381 0.0000 BFGS: 9792 13:03:09 -323.824380 0.0000 BFGS: 9793 13:03:09 -323.824383 0.0000 BFGS: 9794 13:03:09 -323.824381 0.0000 BFGS: 9795 13:03:09 -323.824380 0.0000 BFGS: 9796 13:03:09 -323.824381 0.0000 BFGS: 9797 13:03:09 -323.824382 0.0000 BFGS: 9798 13:03:09 -323.824379 0.0000 BFGS: 9799 13:03:09 -323.824382 0.0000 BFGS: 9800 13:03:09 -323.824381 0.0000 BFGS: 9801 13:03:09 -323.824381 0.0000 BFGS: 9802 13:03:09 -323.824382 0.0000 BFGS: 9803 13:03:09 -323.824380 0.0000 BFGS: 9804 13:03:09 -323.824382 0.0000 BFGS: 9805 13:03:09 -323.824382 0.0000 BFGS: 9806 13:03:09 -323.824379 0.0000 BFGS: 9807 13:03:09 -323.824382 0.0000 BFGS: 9808 13:03:09 -323.824534 0.0002 BFGS: 9809 13:03:09 -323.824381 0.0000 BFGS: 9810 13:03:09 -323.824382 0.0000 BFGS: 9811 13:03:09 -323.824380 0.0000 BFGS: 9812 13:03:09 -323.824382 0.0000 BFGS: 9813 13:03:09 -323.824381 0.0000 BFGS: 9814 13:03:09 -323.824380 0.0000 BFGS: 9815 13:03:09 -323.824383 0.0000 BFGS: 9816 13:03:09 -323.824381 0.0000 BFGS: 9817 13:03:09 -323.824380 0.0000 BFGS: 9818 13:03:09 -323.824381 0.0000 BFGS: 9819 13:03:09 -323.824382 0.0000 BFGS: 9820 13:03:09 -323.824380 0.0000 BFGS: 9821 13:03:09 -323.824381 0.0000 BFGS: 9822 13:03:09 -323.824383 0.0000 BFGS: 9823 13:03:09 -323.824379 0.0000 BFGS: 9824 13:03:09 -323.824382 0.0000 BFGS: 9825 13:03:09 -323.824380 0.0000 BFGS: 9826 13:03:09 -323.824382 0.0000 BFGS: 9827 13:03:09 -323.824382 0.0000 BFGS: 9828 13:03:09 -323.824379 0.0000 BFGS: 9829 13:03:09 -323.824382 0.0000 BFGS: 9830 13:03:09 -323.824383 0.0000 BFGS: 9831 13:03:09 -323.824379 0.0000 BFGS: 9832 13:03:09 -323.824382 0.0000 BFGS: 9833 13:03:09 -323.824381 0.0000 BFGS: 9834 13:03:09 -323.824380 0.0000 BFGS: 9835 13:03:09 -323.824382 0.0000 BFGS: 9836 13:03:09 -323.824380 0.0000 BFGS: 9837 13:03:09 -323.824382 0.0000 BFGS: 9838 13:03:09 -323.824382 0.0000 BFGS: 9839 13:03:10 -323.824380 0.0000 BFGS: 9840 13:03:10 -323.824381 0.0000 BFGS: 9841 13:03:10 -323.824382 0.0000 BFGS: 9842 13:03:10 -323.824380 0.0000 BFGS: 9843 13:03:10 -323.824382 0.0000 BFGS: 9844 13:03:10 -323.824382 0.0000 BFGS: 9845 13:03:10 -323.824380 0.0000 BFGS: 9846 13:03:10 -323.824382 0.0000 BFGS: 9847 13:03:10 -323.824382 0.0000 BFGS: 9848 13:03:10 -323.824379 0.0000 BFGS: 9849 13:03:10 -323.824382 0.0000 BFGS: 9850 13:03:10 -323.824381 0.0000 BFGS: 9851 13:03:10 -323.824380 0.0000 BFGS: 9852 13:03:10 -323.824382 0.0000 BFGS: 9853 13:03:10 -323.824381 0.0000 BFGS: 9854 13:03:10 -323.824380 0.0000 BFGS: 9855 13:03:10 -323.824534 0.0002 BFGS: 9856 13:03:10 -323.824533 0.0002 BFGS: 9857 13:03:10 -323.824383 0.0000 BFGS: 9858 13:03:10 -323.824381 0.0000 BFGS: 9859 13:03:10 -323.824382 0.0000 BFGS: 9860 13:03:10 -323.824534 0.0002 BFGS: 9861 13:03:10 -323.824382 0.0000 BFGS: 9862 13:03:10 -323.824382 0.0000 BFGS: 9863 13:03:10 -323.824380 0.0000 BFGS: 9864 13:03:10 -323.824382 0.0000 BFGS: 9865 13:03:10 -323.824381 0.0000 BFGS: 9866 13:03:10 -323.824533 0.0002 BFGS: 9867 13:03:10 -323.824383 0.0000 BFGS: 9868 13:03:10 -323.824380 0.0000 BFGS: 9869 13:03:10 -323.824382 0.0000 BFGS: 9870 13:03:10 -323.824381 0.0000 BFGS: 9871 13:03:10 -323.824380 0.0000 BFGS: 9872 13:03:10 -323.824382 0.0000 BFGS: 9873 13:03:10 -323.824380 0.0000 BFGS: 9874 13:03:10 -323.824382 0.0000 BFGS: 9875 13:03:10 -323.824381 0.0000 BFGS: 9876 13:03:10 -323.824381 0.0000 BFGS: 9877 13:03:10 -323.824382 0.0000 BFGS: 9878 13:03:10 -323.824381 0.0000 BFGS: 9879 13:03:10 -323.824380 0.0000 BFGS: 9880 13:03:10 -323.824383 0.0000 BFGS: 9881 13:03:10 -323.824381 0.0000 BFGS: 9882 13:03:10 -323.824380 0.0000 BFGS: 9883 13:03:10 -323.824381 0.0000 BFGS: 9884 13:03:10 -323.824383 0.0000 BFGS: 9885 13:03:10 -323.824379 0.0000 BFGS: 9886 13:03:10 -323.824381 0.0000 BFGS: 9887 13:03:10 -323.824380 0.0000 BFGS: 9888 13:03:10 -323.824382 0.0000 BFGS: 9889 13:03:10 -323.824383 0.0000 BFGS: 9890 13:03:10 -323.824379 0.0000 BFGS: 9891 13:03:10 -323.824382 0.0000 BFGS: 9892 13:03:10 -323.824381 0.0000 BFGS: 9893 13:03:10 -323.824381 0.0000 BFGS: 9894 13:03:10 -323.824381 0.0000 BFGS: 9895 13:03:10 -323.824381 0.0000 BFGS: 9896 13:03:10 -323.824380 0.0000 BFGS: 9897 13:03:10 -323.824383 0.0000 BFGS: 9898 13:03:10 -323.824381 0.0000 BFGS: 9899 13:03:10 -323.824380 0.0000 BFGS: 9900 13:03:10 -323.824381 0.0000 BFGS: 9901 13:03:10 -323.824382 0.0000 BFGS: 9902 13:03:10 -323.824532 0.0002 BFGS: 9903 13:03:10 -323.824383 0.0000 BFGS: 9904 13:03:10 -323.824380 0.0000 BFGS: 9905 13:03:10 -323.824533 0.0002 BFGS: 9906 13:03:10 -323.824382 0.0000 BFGS: 9907 13:03:10 -323.824382 0.0000 BFGS: 9908 13:03:10 -323.824381 0.0000 BFGS: 9909 13:03:10 -323.824380 0.0000 BFGS: 9910 13:03:10 -323.824382 0.0000 BFGS: 9911 13:03:10 -323.824381 0.0000 BFGS: 9912 13:03:10 -323.824380 0.0000 BFGS: 9913 13:03:10 -323.824382 0.0000 BFGS: 9914 13:03:10 -323.824379 0.0000 BFGS: 9915 13:03:10 -323.824383 0.0000 BFGS: 9916 13:03:10 -323.824381 0.0000 BFGS: 9917 13:03:10 -323.824381 0.0000 BFGS: 9918 13:03:10 -323.824382 0.0000 BFGS: 9919 13:03:10 -323.824381 0.0000 BFGS: 9920 13:03:10 -323.824380 0.0000 BFGS: 9921 13:03:10 -323.824383 0.0000 BFGS: 9922 13:03:10 -323.824379 0.0000 BFGS: 9923 13:03:10 -323.824382 0.0000 BFGS: 9924 13:03:10 -323.824382 0.0000 BFGS: 9925 13:03:10 -323.824380 0.0000 BFGS: 9926 13:03:10 -323.824382 0.0000 BFGS: 9927 13:03:11 -323.824381 0.0000 BFGS: 9928 13:03:11 -323.824532 0.0002 BFGS: 9929 13:03:11 -323.824382 0.0000 BFGS: 9930 13:03:11 -323.824380 0.0000 BFGS: 9931 13:03:11 -323.824382 0.0000 BFGS: 9932 13:03:11 -323.824382 0.0000 BFGS: 9933 13:03:11 -323.824380 0.0000 BFGS: 9934 13:03:11 -323.824383 0.0000 BFGS: 9935 13:03:11 -323.824379 0.0000 BFGS: 9936 13:03:11 -323.824383 0.0000 BFGS: 9937 13:03:11 -323.824381 0.0000 BFGS: 9938 13:03:11 -323.824380 0.0000 BFGS: 9939 13:03:11 -323.824383 0.0000 BFGS: 9940 13:03:11 -323.824381 0.0000 BFGS: 9941 13:03:11 -323.824381 0.0000 BFGS: 9942 13:03:11 -323.824382 0.0000 BFGS: 9943 13:03:11 -323.824380 0.0000 BFGS: 9944 13:03:11 -323.824383 0.0000 BFGS: 9945 13:03:11 -323.824533 0.0002 BFGS: 9946 13:03:11 -323.824534 0.0002 BFGS: 9947 13:03:11 -323.824537 0.0002 BFGS: 9948 13:03:11 -323.824381 0.0000 BFGS: 9949 13:03:11 -323.824535 0.0002 BFGS: 9950 13:03:11 -323.824383 0.0000 BFGS: 9951 13:03:11 -323.824383 0.0000 BFGS: 9952 13:03:11 -323.824532 0.0002 BFGS: 9953 13:03:11 -323.824385 0.0000 BFGS: 9954 13:03:11 -323.824381 0.0000 BFGS: 9955 13:03:11 -323.824381 0.0000 BFGS: 9956 13:03:11 -323.824382 0.0000 BFGS: 9957 13:03:11 -323.824379 0.0000 BFGS: 9958 13:03:11 -323.824382 0.0000 BFGS: 9959 13:03:11 -323.824380 0.0000 BFGS: 9960 13:03:11 -323.824534 0.0002 BFGS: 9961 13:03:11 -323.824382 0.0000 BFGS: 9962 13:03:11 -323.824382 0.0000 BFGS: 9963 13:03:11 -323.824382 0.0000 BFGS: 9964 13:03:11 -323.824380 0.0000 BFGS: 9965 13:03:11 -323.824382 0.0000 BFGS: 9966 13:03:11 -323.824380 0.0000 BFGS: 9967 13:03:11 -323.824382 0.0000 BFGS: 9968 13:03:11 -323.824382 0.0000 BFGS: 9969 13:03:11 -323.824380 0.0000 BFGS: 9970 13:03:11 -323.824382 0.0000 BFGS: 9971 13:03:11 -323.824382 0.0000 BFGS: 9972 13:03:11 -323.824380 0.0000 BFGS: 9973 13:03:11 -323.824382 0.0000 BFGS: 9974 13:03:11 -323.824380 0.0000 BFGS: 9975 13:03:11 -323.824382 0.0000 BFGS: 9976 13:03:11 -323.824381 0.0000 BFGS: 9977 13:03:11 -323.824380 0.0000 BFGS: 9978 13:03:11 -323.824382 0.0000 BFGS: 9979 13:03:11 -323.824381 0.0000 BFGS: 9980 13:03:11 -323.824380 0.0000 BFGS: 9981 13:03:11 -323.824535 0.0002 BFGS: 9982 13:03:11 -323.824381 0.0000 BFGS: 9983 13:03:11 -323.824382 0.0000 BFGS: 9984 13:03:11 -323.824380 0.0000 BFGS: 9985 13:03:11 -323.824383 0.0000 BFGS: 9986 13:03:11 -323.824381 0.0000 BFGS: 9987 13:03:11 -323.824380 0.0000 BFGS: 9988 13:03:11 -323.824382 0.0000 BFGS: 9989 13:03:11 -323.824380 0.0000 BFGS: 9990 13:03:11 -323.824382 0.0000 BFGS: 9991 13:03:11 -323.824381 0.0000 BFGS: 9992 13:03:11 -323.824533 0.0002 BFGS: 9993 13:03:11 -323.824383 0.0000 BFGS: 9994 13:03:11 -323.824380 0.0000 BFGS: 9995 13:03:11 -323.824383 0.0000 BFGS: 9996 13:03:11 -323.824380 0.0000 BFGS: 9997 13:03:11 -323.824381 0.0000 BFGS: 9998 13:03:11 -323.824382 0.0000 BFGS: 9999 13:03:11 -323.824380 0.0000 BFGS: 10000 13:03:11 -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