element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 14:52:45 -736.147234 1.610015 BFGS: 1 14:52:45 -736.777953 0.710534 BFGS: 2 14:52:45 -736.970969 0.548367 BFGS: 3 14:52:46 -737.043760 0.402023 BFGS: 4 14:52:46 -737.090809 0.299241 BFGS: 5 14:52:47 -737.112968 0.290195 BFGS: 6 14:52:47 -737.129121 0.283302 BFGS: 7 14:52:48 -737.145628 0.270686 BFGS: 8 14:52:48 -737.166134 0.241639 BFGS: 9 14:52:49 -737.185176 0.192973 BFGS: 10 14:52:49 -737.202184 0.161780 BFGS: 11 14:52:50 -737.212407 0.121162 BFGS: 12 14:52:50 -737.218221 0.082201 BFGS: 13 14:52:50 -737.221625 0.076902 BFGS: 14 14:52:51 -737.223765 0.072401 BFGS: 15 14:52:51 -737.225948 0.072423 BFGS: 16 14:52:52 -737.228550 0.080357 BFGS: 17 14:52:52 -737.231098 0.079234 BFGS: 18 14:52:53 -737.233965 0.076733 BFGS: 19 14:52:53 -737.236456 0.061088 BFGS: 20 14:52:54 -737.239365 0.073734 BFGS: 21 14:52:54 -737.242353 0.082497 BFGS: 22 14:52:54 -737.244858 0.064490 BFGS: 23 14:52:55 -737.244671 0.054501 BFGS: 24 14:52:55 -737.246072 0.054791 BFGS: 25 14:52:55 -737.246476 0.052740 BFGS: 26 14:52:56 -737.248074 0.049094 BFGS: 27 14:52:56 -737.248791 0.040615 BFGS: 28 14:52:56 -737.248714 0.032912 BFGS: 29 14:52:57 -737.249375 0.034072 BFGS: 30 14:52:57 -737.250264 0.045860 BFGS: 31 14:52:58 -737.251184 0.044775 BFGS: 32 14:52:58 -737.252029 0.032465 BFGS: 33 14:52:59 -737.252541 0.040057 BFGS: 34 14:52:59 -737.252840 0.040748 BFGS: 35 14:53:00 -737.253087 0.030854 BFGS: 36 14:53:00 -737.253162 0.016883 BFGS: 37 14:53:00 -737.253401 0.011739 BFGS: 38 14:53:01 -737.253507 0.013229 BFGS: 39 14:53:01 -737.253622 0.015411 BFGS: 40 14:53:02 -737.252342 0.012212 BFGS: 41 14:53:02 -737.252419 0.012528 BFGS: 42 14:53:03 -737.252474 0.011315 BFGS: 43 14:53:03 -737.252866 0.012622 BFGS: 44 14:53:03 -737.253032 0.015275 BFGS: 45 14:53:04 -737.253157 0.020207 BFGS: 46 14:53:04 -737.253382 0.023316 BFGS: 47 14:53:05 -737.253583 0.021555 BFGS: 48 14:53:05 -737.253676 0.016497 BFGS: 49 14:53:05 -737.253901 0.017716 BFGS: 50 14:53:06 -737.254083 0.015428 BFGS: 51 14:53:06 -737.254680 0.017535 BFGS: 52 14:53:07 -737.255278 0.023799 BFGS: 53 14:53:07 -737.255524 0.024551 BFGS: 54 14:53:08 -737.255741 0.017689 BFGS: 55 14:53:08 -737.255944 0.009772 BFGS: 56 14:53:08 -737.255996 0.007935 BFGS: 57 14:53:09 -737.256027 0.008019 BFGS: 58 14:53:09 -737.256074 0.007469 BFGS: 59 14:53:10 -737.256188 0.008713 BFGS: 60 14:53:10 -737.256236 0.007944 BFGS: 61 14:53:11 -737.256280 0.006517 BFGS: 62 14:53:11 -737.256303 0.006880 BFGS: 63 14:53:11 -737.256326 0.008124 BFGS: 64 14:53:12 -737.256360 0.008836 BFGS: 65 14:53:12 -737.256393 0.009044 BFGS: 66 14:53:13 -737.256447 0.008691 BFGS: 67 14:53:13 -737.256473 0.007161 BFGS: 68 14:53:14 -737.256491 0.005683 BFGS: 69 14:53:14 -737.256505 0.005846 BFGS: 70 14:53:14 -737.256534 0.005216 BFGS: 71 14:53:15 -737.256551 0.007892 BFGS: 72 14:53:15 -737.256561 0.009651 BFGS: 73 14:53:16 -737.256596 0.007611 BFGS: 74 14:53:16 -737.258017 0.007397 BFGS: 75 14:53:17 -737.258051 0.008031 BFGS: 76 14:53:17 -737.258068 0.007796 BFGS: 77 14:53:18 -737.258103 0.007628 BFGS: 78 14:53:18 -737.258144 0.005875 BFGS: 79 14:53:18 -737.259544 0.003785 BFGS: 80 14:53:19 -737.259545 0.003659 BFGS: 81 14:53:19 -737.259558 0.003627 BFGS: 82 14:53:19 -737.259558 0.003584 BFGS: 83 14:53:20 -737.259559 0.003557 BFGS: 84 14:53:20 -737.259573 0.003504 BFGS: 85 14:53:21 -737.259566 0.003624 BFGS: 86 14:53:21 -737.259580 0.003424 BFGS: 87 14:53:21 -737.259583 0.003706 BFGS: 88 14:53:22 -737.259597 0.004085 BFGS: 89 14:53:22 -737.259598 0.003790 BFGS: 90 14:53:23 -737.259610 0.003052 BFGS: 91 14:53:23 -737.259623 0.003314 BFGS: 92 14:53:24 -737.259630 0.002893 BFGS: 93 14:53:24 -737.259274 0.002211 BFGS: 94 14:53:24 -737.259279 0.002140 BFGS: 95 14:53:25 -737.259276 0.002163 BFGS: 96 14:53:25 -737.259277 0.002190 BFGS: 97 14:53:25 -737.259291 0.002763 BFGS: 98 14:53:26 -737.259297 0.003567 BFGS: 99 14:53:26 -737.259304 0.004245 BFGS: 100 14:53:27 -737.259326 0.005098 BFGS: 101 14:53:27 -737.259345 0.005350 BFGS: 102 14:53:28 -737.259355 0.004078 BFGS: 103 14:53:28 -737.259223 0.002384 BFGS: 104 14:53:29 -737.259349 0.001687 BFGS: 105 14:53:29 -737.259347 0.001121 BFGS: 106 14:53:29 -737.259357 0.000911 BFGS: 107 14:53:30 -737.259221 0.000637 BFGS: 108 14:53:31 -737.259359 0.000367 BFGS: 109 14:53:31 -737.259361 0.000334 BFGS: 110 14:53:31 -737.259353 0.000326 BFGS: 111 14:53:32 -737.259354 0.000319 BFGS: 112 14:53:33 -737.259355 0.000302 BFGS: 113 14:53:33 -737.259351 0.000330 BFGS: 114 14:53:34 -737.259355 0.000531 BFGS: 115 14:53:34 -737.259357 0.000699 BFGS: 116 14:53:35 -737.259357 0.000636 BFGS: 117 14:53:35 -737.259342 0.000310 BFGS: 118 14:53:36 -737.259350 0.000058 BFGS: 119 14:53:36 -737.259354 0.000014 BFGS: 120 14:53:36 -737.259348 0.000013 BFGS: 121 14:53:37 -737.259349 0.000013 BFGS: 122 14:53:37 -737.259349 0.000012 BFGS: 123 14:53:38 -737.259351 0.000012 BFGS: 124 14:53:38 -737.259346 0.000011 BFGS: 125 14:53:39 -737.259355 0.000013 BFGS: 126 14:53:39 -737.259354 0.000013 BFGS: 127 14:53:40 -737.259353 0.000007 BFGS: 128 14:53:40 -737.259353 0.000002 BFGS: 129 14:53:40 -737.259356 0.000001 BFGS: 130 14:53:41 -737.259353 0.000000 BFGS: 131 14:53:41 -737.259358 0.000001 BFGS: 132 14:53:42 -737.259360 0.000001 BFGS: 133 14:53:42 -737.259360 0.000000 BFGS: 134 14:53:43 -737.259358 0.000000 BFGS: 135 14:53:43 -737.259354 0.000000 BFGS: 136 14:53:43 -737.259351 0.000001 BFGS: 137 14:53:44 -737.259351 0.000000 BFGS: 138 14:53:44 -737.259351 0.000001 BFGS: 139 14:53:45 -737.259352 0.000001 BFGS: 140 14:53:45 -737.259357 0.000001 BFGS: 141 14:53:45 -737.259351 0.000001 BFGS: 142 14:53:46 -737.259347 0.000002 BFGS: 143 14:53:46 -737.259351 0.000000 BFGS: 144 14:53:47 -737.259351 0.000000 BFGS: 145 14:53:47 -737.259352 0.000000 BFGS: 146 14:53:48 -737.259356 0.000000 BFGS: 147 14:53:48 -737.259352 0.000000 BFGS: 148 14:53:49 -737.259351 0.000000 BFGS: 149 14:53:49 -737.259352 0.000000 BFGS: 150 14:53:49 -737.259353 0.000000 BFGS: 151 14:53:50 -737.259352 0.000000 BFGS: 152 14:53:50 -737.259353 0.000000 BFGS: 153 14:53:51 -737.259353 0.000000 BFGS: 154 14:53:51 -737.259353 0.000000 BFGS: 155 14:53:52 -737.259352 0.000000 BFGS: 156 14:53:52 -737.259353 0.000000 BFGS: 157 14:53:53 -737.259219 0.000062 BFGS: 158 14:53:53 -737.259346 0.000004 BFGS: 159 14:53:54 -737.259355 0.000002 BFGS: 160 14:53:54 -737.259221 0.000062 BFGS: 161 14:53:55 -737.259342 0.000004 BFGS: 162 14:53:55 -737.259352 0.000001 BFGS: 163 14:53:56 -737.259352 0.000001 BFGS: 164 14:53:56 -737.259349 0.000000 BFGS: 165 14:53:57 -737.259353 0.000000 BFGS: 166 14:53:57 -737.259350 0.000000 BFGS: 167 14:53:57 -737.259351 0.000000 BFGS: 168 14:53:58 -737.259354 0.000000 BFGS: 169 14:53:58 -737.259353 0.000000 BFGS: 170 14:53:59 -737.259350 0.000000 BFGS: 171 14:53:59 -737.259354 0.000000 BFGS: 172 14:54:00 -737.259350 0.000000 BFGS: 173 14:54:00 -737.259352 0.000000 BFGS: 174 14:54:01 -737.259352 0.000000 BFGS: 175 14:54:01 -737.259218 0.000062 BFGS: 176 14:54:01 -737.259353 0.000001 BFGS: 177 14:54:02 -737.259351 0.000000 BFGS: 178 14:54:03 -737.259353 0.000000 BFGS: 179 14:54:03 -737.259350 0.000000 BFGS: 180 14:54:04 -737.259352 0.000000 BFGS: 181 14:54:04 -737.259351 0.000000 BFGS: 182 14:54:04 -737.259352 0.000000 BFGS: 183 14:54:05 -737.259353 0.000000 BFGS: 184 14:54:06 -737.259349 0.000000 BFGS: 185 14:54:06 -737.259354 0.000000 BFGS: 186 14:54:07 -737.259351 0.000000 BFGS: 187 14:54:07 -737.259353 0.000000 BFGS: 188 14:54:07 -737.259351 0.000000 BFGS: 189 14:54:08 -737.259352 0.000000 BFGS: 190 14:54:08 -737.259351 0.000000 BFGS: 191 14:54:09 -737.259352 0.000000 BFGS: 192 14:54:09 -737.259351 0.000000 BFGS: 193 14:54:10 -737.259352 0.000000 BFGS: 194 14:54:10 -737.259352 0.000000 BFGS: 195 14:54:10 -737.259352 0.000000 BFGS: 196 14:54:11 -737.259351 0.000000 BFGS: 197 14:54:11 -737.259352 0.000000 BFGS: 198 14:54:12 -737.259351 0.000000 BFGS: 199 14:54:12 -737.259353 0.000000 BFGS: 200 14:54:13 -737.259351 0.000000 BFGS: 201 14:54:13 -737.259352 0.000000 BFGS: 202 14:54:13 -737.259351 0.000000 BFGS: 203 14:54:14 -737.259352 0.000000 BFGS: 204 14:54:14 -737.259220 0.000062 BFGS: 205 14:54:14 -737.259350 0.000001 BFGS: 206 14:54:15 -737.259350 0.000000 BFGS: 207 14:54:15 -737.259352 0.000000 BFGS: 208 14:54:15 -737.259352 0.000000 BFGS: 209 14:54:16 -737.259352 0.000000 BFGS: 210 14:54:16 -737.259351 0.000000 BFGS: 211 14:54:17 -737.259353 0.000000 BFGS: 212 14:54:17 -737.259351 0.000000 BFGS: 213 14:54:17 -737.259352 0.000000 BFGS: 214 14:54:18 -737.259218 0.000062 BFGS: 215 14:54:19 -737.259352 0.000000 BFGS: 216 14:54:19 -737.259353 0.000000 BFGS: 217 14:54:20 -737.259350 0.000000 BFGS: 218 14:54:20 -737.259353 0.000000 BFGS: 219 14:54:20 -737.259351 0.000000 BFGS: 220 14:54:21 -737.259350 0.000000 BFGS: 221 14:54:21 -737.259353 0.000000 BFGS: 222 14:54:22 -737.259350 0.000000 BFGS: 223 14:54:22 -737.259353 0.000000 BFGS: 224 14:54:23 -737.259350 0.000000 BFGS: 225 14:54:23 -737.259353 0.000000 BFGS: 226 14:54:24 -737.259351 0.000000 BFGS: 227 14:54:24 -737.259353 0.000000 BFGS: 228 14:54:25 -737.259350 0.000000 BFGS: 229 14:54:25 -737.259353 0.000000 BFGS: 230 14:54:26 -737.259354 0.000000 BFGS: 231 14:54:26 -737.259349 0.000000 BFGS: 232 14:54:26 -737.259354 0.000000 BFGS: 233 14:54:27 -737.259353 0.000000 BFGS: 234 14:54:27 -737.259351 0.000000 BFGS: 235 14:54:27 -737.259353 0.000000 BFGS: 236 14:54:28 -737.259350 0.000000 BFGS: 237 14:54:28 -737.259222 0.000062 BFGS: 238 14:54:29 -737.259351 0.000000 BFGS: 239 14:54:29 -737.259352 0.000000 BFGS: 240 14:54:29 -737.259352 0.000000 BFGS: 241 14:54:30 -737.259351 0.000000 BFGS: 242 14:54:30 -737.259353 0.000000 BFGS: 243 14:54:31 -737.259351 0.000000 BFGS: 244 14:54:31 -737.259352 0.000000 BFGS: 245 14:54:32 -737.259350 0.000000 BFGS: 246 14:54:32 -737.259354 0.000000 BFGS: 247 14:54:33 -737.259353 0.000000 BFGS: 248 14:54:33 -737.259350 0.000000 BFGS: 249 14:54:33 -737.259353 0.000000 BFGS: 250 14:54:34 -737.259350 0.000000 BFGS: 251 14:54:34 -737.259353 0.000000 BFGS: 252 14:54:35 -737.259352 0.000000 BFGS: 253 14:54:35 -737.259350 0.000000 BFGS: 254 14:54:36 -737.259350 0.000000 BFGS: 255 14:54:36 -737.259353 0.000000 BFGS: 256 14:54:36 -737.259350 0.000000 BFGS: 257 14:54:37 -737.259353 0.000000 BFGS: 258 14:54:37 -737.259222 0.000062 BFGS: 259 14:54:38 -737.259353 0.000000 BFGS: 260 14:54:38 -737.259350 0.000000 BFGS: 261 14:54:38 -737.259221 0.000062 BFGS: 262 14:54:39 -737.259350 0.000000 BFGS: 263 14:54:39 -737.259353 0.000000 BFGS: 264 14:54:39 -737.259350 0.000000 BFGS: 265 14:54:40 -737.259354 0.000000 BFGS: 266 14:54:40 -737.259350 0.000000 BFGS: 267 14:54:41 -737.259354 0.000000 BFGS: 268 14:54:41 -737.259350 0.000000 BFGS: 269 14:54:42 -737.259353 0.000000 BFGS: 270 14:54:42 -737.259353 0.000000 BFGS: 271 14:54:43 -737.259351 0.000000 BFGS: 272 14:54:43 -737.259353 0.000000 BFGS: 273 14:54:43 -737.259350 0.000000 BFGS: 274 14:54:44 -737.259353 0.000000 BFGS: 275 14:54:44 -737.259350 0.000000 BFGS: 276 14:54:45 -737.259353 0.000000 BFGS: 277 14:54:45 -737.259353 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-737.259355 0.000001 BFGS: 9763 16:15:23 -737.259357 0.000001 BFGS: 9764 16:15:23 -737.259355 0.000001 BFGS: 9765 16:15:23 -737.259356 0.000001 BFGS: 9766 16:15:23 -737.259357 0.000001 BFGS: 9767 16:15:24 -737.259355 0.000001 BFGS: 9768 16:15:24 -737.259358 0.000001 BFGS: 9769 16:15:24 -737.259355 0.000001 BFGS: 9770 16:15:24 -737.259355 0.000001 BFGS: 9771 16:15:24 -737.259357 0.000001 BFGS: 9772 16:15:25 -737.259355 0.000001 BFGS: 9773 16:15:25 -737.259355 0.000001 BFGS: 9774 16:15:25 -737.259357 0.000001 BFGS: 9775 16:15:25 -737.259356 0.000001 BFGS: 9776 16:15:25 -737.259355 0.000001 BFGS: 9777 16:15:25 -737.259357 0.000001 BFGS: 9778 16:15:26 -737.259356 0.000001 BFGS: 9779 16:15:26 -737.259357 0.000001 BFGS: 9780 16:15:26 -737.259355 0.000001 BFGS: 9781 16:15:26 -737.259356 0.000001 BFGS: 9782 16:15:26 -737.259225 0.000061 BFGS: 9783 16:15:27 -737.259355 0.000001 BFGS: 9784 16:15:27 -737.259355 0.000001 BFGS: 9785 16:15:27 -737.259355 0.000001 BFGS: 9786 16:15:27 -737.259357 0.000001 BFGS: 9787 16:15:27 -737.259356 0.000001 BFGS: 9788 16:15:28 -737.259355 0.000001 BFGS: 9789 16:15:28 -737.259357 0.000001 BFGS: 9790 16:15:28 -737.259356 0.000001 BFGS: 9791 16:15:28 -737.259355 0.000001 BFGS: 9792 16:15:28 -737.259357 0.000001 BFGS: 9793 16:15:29 -737.259223 0.000062 BFGS: 9794 16:15:29 -737.259223 0.000061 BFGS: 9795 16:15:29 -737.259354 0.000001 BFGS: 9796 16:15:29 -737.259355 0.000001 BFGS: 9797 16:15:29 -737.259355 0.000001 BFGS: 9798 16:15:29 -737.259357 0.000001 BFGS: 9799 16:15:30 -737.259355 0.000001 BFGS: 9800 16:15:30 -737.259356 0.000001 BFGS: 9801 16:15:30 -737.259356 0.000001 BFGS: 9802 16:15:30 -737.259355 0.000001 BFGS: 9803 16:15:30 -737.259355 0.000001 BFGS: 9804 16:15:31 -737.259355 0.000001 BFGS: 9805 16:15:31 -737.259356 0.000001 BFGS: 9806 16:15:31 -737.259356 0.000001 BFGS: 9807 16:15:31 -737.259354 0.000001 BFGS: 9808 16:15:31 -737.259357 0.000001 BFGS: 9809 16:15:32 -737.259355 0.000001 BFGS: 9810 16:15:32 -737.259356 0.000001 BFGS: 9811 16:15:32 -737.259356 0.000001 BFGS: 9812 16:15:32 -737.259356 0.000001 BFGS: 9813 16:15:32 -737.259354 0.000001 BFGS: 9814 16:15:32 -737.259357 0.000001 BFGS: 9815 16:15:33 -737.259356 0.000001 BFGS: 9816 16:15:33 -737.259355 0.000001 BFGS: 9817 16:15:33 -737.259356 0.000001 BFGS: 9818 16:15:33 -737.259356 0.000001 BFGS: 9819 16:15:33 -737.259356 0.000001 BFGS: 9820 16:15:34 -737.259355 0.000001 BFGS: 9821 16:15:34 -737.259355 0.000001 BFGS: 9822 16:15:34 -737.259356 0.000001 BFGS: 9823 16:15:34 -737.259356 0.000001 BFGS: 9824 16:15:34 -737.259355 0.000001 BFGS: 9825 16:15:35 -737.259356 0.000001 BFGS: 9826 16:15:35 -737.259356 0.000001 BFGS: 9827 16:15:35 -737.259355 0.000001 BFGS: 9828 16:15:35 -737.259226 0.000061 BFGS: 9829 16:15:35 -737.259355 0.000001 BFGS: 9830 16:15:36 -737.259355 0.000001 BFGS: 9831 16:15:36 -737.259355 0.000001 BFGS: 9832 16:15:36 -737.259357 0.000001 BFGS: 9833 16:15:36 -737.259355 0.000001 BFGS: 9834 16:15:36 -737.259357 0.000001 BFGS: 9835 16:15:37 -737.259356 0.000001 BFGS: 9836 16:15:37 -737.259355 0.000001 BFGS: 9837 16:15:37 -737.259357 0.000001 BFGS: 9838 16:15:37 -737.259356 0.000001 BFGS: 9839 16:15:37 -737.259355 0.000001 BFGS: 9840 16:15:38 -737.259357 0.000001 BFGS: 9841 16:15:38 -737.259355 0.000001 BFGS: 9842 16:15:38 -737.259355 0.000001 BFGS: 9843 16:15:38 -737.259357 0.000001 BFGS: 9844 16:15:38 -737.259355 0.000001 BFGS: 9845 16:15:38 -737.259357 0.000001 BFGS: 9846 16:15:39 -737.259223 0.000061 BFGS: 9847 16:15:39 -737.259354 0.000001 BFGS: 9848 16:15:39 -737.259355 0.000001 BFGS: 9849 16:15:39 -737.259357 0.000001 BFGS: 9850 16:15:39 -737.259355 0.000001 BFGS: 9851 16:15:40 -737.259223 0.000061 BFGS: 9852 16:15:40 -737.259354 0.000001 BFGS: 9853 16:15:40 -737.259357 0.000001 BFGS: 9854 16:15:40 -737.259355 0.000001 BFGS: 9855 16:15:40 -737.259355 0.000001 BFGS: 9856 16:15:41 -737.259355 0.000001 BFGS: 9857 16:15:41 -737.259226 0.000061 BFGS: 9858 16:15:41 -737.259354 0.000001 BFGS: 9859 16:15:41 -737.259355 0.000001 BFGS: 9860 16:15:41 -737.259223 0.000061 BFGS: 9861 16:15:42 -737.259355 0.000001 BFGS: 9862 16:15:42 -737.259354 0.000001 BFGS: 9863 16:15:42 -737.259356 0.000001 BFGS: 9864 16:15:42 -737.259356 0.000001 BFGS: 9865 16:15:42 -737.259356 0.000001 BFGS: 9866 16:15:43 -737.259355 0.000001 BFGS: 9867 16:15:43 -737.259356 0.000001 BFGS: 9868 16:15:43 -737.259357 0.000001 BFGS: 9869 16:15:43 -737.259356 0.000001 BFGS: 9870 16:15:43 -737.259355 0.000001 BFGS: 9871 16:15:44 -737.259357 0.000001 BFGS: 9872 16:15:44 -737.259355 0.000001 BFGS: 9873 16:15:44 -737.259356 0.000001 BFGS: 9874 16:15:44 -737.259354 0.000001 BFGS: 9875 16:15:44 -737.259357 0.000001 BFGS: 9876 16:15:45 -737.259355 0.000001 BFGS: 9877 16:15:45 -737.259223 0.000061 BFGS: 9878 16:15:45 -737.259354 0.000001 BFGS: 9879 16:15:45 -737.259355 0.000001 BFGS: 9880 16:15:45 -737.259358 0.000001 BFGS: 9881 16:15:46 -737.259223 0.000061 BFGS: 9882 16:15:46 -737.259354 0.000001 BFGS: 9883 16:15:46 -737.259355 0.000001 BFGS: 9884 16:15:46 -737.259355 0.000001 BFGS: 9885 16:15:46 -737.259355 0.000001 BFGS: 9886 16:15:46 -737.259357 0.000001 BFGS: 9887 16:15:47 -737.259355 0.000001 BFGS: 9888 16:15:47 -737.259355 0.000001 BFGS: 9889 16:15:47 -737.259357 0.000001 BFGS: 9890 16:15:47 -737.259355 0.000001 BFGS: 9891 16:15:47 -737.259356 0.000001 BFGS: 9892 16:15:48 -737.259355 0.000001 BFGS: 9893 16:15:48 -737.259357 0.000001 BFGS: 9894 16:15:48 -737.259355 0.000001 BFGS: 9895 16:15:48 -737.259355 0.000001 BFGS: 9896 16:15:48 -737.259356 0.000001 BFGS: 9897 16:15:49 -737.259357 0.000001 BFGS: 9898 16:15:49 -737.259356 0.000001 BFGS: 9899 16:15:49 -737.259355 0.000001 BFGS: 9900 16:15:49 -737.259358 0.000001 BFGS: 9901 16:15:49 -737.259355 0.000001 BFGS: 9902 16:15:50 -737.259355 0.000001 BFGS: 9903 16:15:50 -737.259225 0.000061 BFGS: 9904 16:15:50 -737.259355 0.000001 BFGS: 9905 16:15:50 -737.259355 0.000001 BFGS: 9906 16:15:50 -737.259355 0.000001 BFGS: 9907 16:15:50 -737.259355 0.000001 BFGS: 9908 16:15:51 -737.259357 0.000001 BFGS: 9909 16:15:51 -737.259355 0.000001 BFGS: 9910 16:15:51 -737.259355 0.000001 BFGS: 9911 16:15:51 -737.259355 0.000001 BFGS: 9912 16:15:51 -737.259357 0.000001 BFGS: 9913 16:15:51 -737.259355 0.000001 BFGS: 9914 16:15:52 -737.259356 0.000001 BFGS: 9915 16:15:52 -737.259357 0.000001 BFGS: 9916 16:15:52 -737.259356 0.000001 BFGS: 9917 16:15:52 -737.259355 0.000001 BFGS: 9918 16:15:52 -737.259223 0.000061 BFGS: 9919 16:15:53 -737.259355 0.000001 BFGS: 9920 16:15:53 -737.259356 0.000001 BFGS: 9921 16:15:53 -737.259356 0.000001 BFGS: 9922 16:15:53 -737.259355 0.000001 BFGS: 9923 16:15:53 -737.259356 0.000001 BFGS: 9924 16:15:53 -737.259355 0.000001 BFGS: 9925 16:15:54 -737.259357 0.000001 BFGS: 9926 16:15:54 -737.259355 0.000001 BFGS: 9927 16:15:54 -737.259356 0.000001 BFGS: 9928 16:15:54 -737.259356 0.000001 BFGS: 9929 16:15:54 -737.259356 0.000001 BFGS: 9930 16:15:54 -737.259355 0.000001 BFGS: 9931 16:15:55 -737.259355 0.000001 BFGS: 9932 16:15:55 -737.259357 0.000001 BFGS: 9933 16:15:55 -737.259355 0.000001 BFGS: 9934 16:15:55 -737.259355 0.000001 BFGS: 9935 16:15:55 -737.259358 0.000001 BFGS: 9936 16:15:56 -737.259355 0.000001 BFGS: 9937 16:15:56 -737.259355 0.000001 BFGS: 9938 16:15:56 -737.259357 0.000001 BFGS: 9939 16:15:56 -737.259355 0.000001 BFGS: 9940 16:15:56 -737.259355 0.000001 BFGS: 9941 16:15:57 -737.259356 0.000001 BFGS: 9942 16:15:57 -737.259356 0.000001 BFGS: 9943 16:15:57 -737.259356 0.000001 BFGS: 9944 16:15:57 -737.259354 0.000001 BFGS: 9945 16:15:57 -737.259358 0.000001 BFGS: 9946 16:15:58 -737.259354 0.000001 BFGS: 9947 16:15:58 -737.259356 0.000001 BFGS: 9948 16:15:58 -737.259357 0.000001 BFGS: 9949 16:15:58 -737.259355 0.000001 BFGS: 9950 16:15:58 -737.259355 0.000001 BFGS: 9951 16:15:59 -737.259358 0.000001 BFGS: 9952 16:15:59 -737.259355 0.000001 BFGS: 9953 16:15:59 -737.259355 0.000001 BFGS: 9954 16:15:59 -737.259357 0.000001 BFGS: 9955 16:15:59 -737.259356 0.000001 BFGS: 9956 16:16:00 -737.259354 0.000001 BFGS: 9957 16:16:00 -737.259356 0.000001 BFGS: 9958 16:16:00 -737.259356 0.000001 BFGS: 9959 16:16:00 -737.259356 0.000001 BFGS: 9960 16:16:00 -737.259355 0.000001 BFGS: 9961 16:16:01 -737.259357 0.000001 BFGS: 9962 16:16:01 -737.259355 0.000001 BFGS: 9963 16:16:01 -737.259356 0.000001 BFGS: 9964 16:16:01 -737.259356 0.000001 BFGS: 9965 16:16:01 -737.259356 0.000001 BFGS: 9966 16:16:01 -737.259355 0.000001 BFGS: 9967 16:16:02 -737.259356 0.000001 BFGS: 9968 16:16:02 -737.259357 0.000001 BFGS: 9969 16:16:02 -737.259356 0.000001 BFGS: 9970 16:16:02 -737.259354 0.000001 BFGS: 9971 16:16:02 -737.259226 0.000061 BFGS: 9972 16:16:03 -737.259354 0.000001 BFGS: 9973 16:16:03 -737.259355 0.000001 BFGS: 9974 16:16:03 -737.259354 0.000001 BFGS: 9975 16:16:03 -737.259356 0.000001 BFGS: 9976 16:16:03 -737.259357 0.000001 BFGS: 9977 16:16:04 -737.259356 0.000001 BFGS: 9978 16:16:04 -737.259354 0.000001 BFGS: 9979 16:16:04 -737.259356 0.000001 BFGS: 9980 16:16:04 -737.259357 0.000001 BFGS: 9981 16:16:04 -737.259356 0.000001 BFGS: 9982 16:16:05 -737.259355 0.000001 BFGS: 9983 16:16:05 -737.259357 0.000001 BFGS: 9984 16:16:05 -737.259356 0.000001 BFGS: 9985 16:16:05 -737.259355 0.000001 BFGS: 9986 16:16:05 -737.259357 0.000001 BFGS: 9987 16:16:06 -737.259356 0.000001 BFGS: 9988 16:16:06 -737.259355 0.000001 BFGS: 9989 16:16:06 -737.259356 0.000001 BFGS: 9990 16:16:06 -737.259357 0.000001 BFGS: 9991 16:16:07 -737.259356 0.000001 BFGS: 9992 16:16:07 -737.259355 0.000001 BFGS: 9993 16:16:07 -737.259357 0.000001 BFGS: 9994 16:16:07 -737.259355 0.000001 BFGS: 9995 16:16:07 -737.259356 0.000001 BFGS: 9996 16:16:07 -737.259356 0.000001 BFGS: 9997 16:16:08 -737.259356 0.000001 BFGS: 9998 16:16:08 -737.259355 0.000001 BFGS: 9999 16:16:08 -737.259356 0.000001 BFGS: 10000 16:16:08 -737.259357 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.183824808726899e-07 eV/Angstrom Maximum stress component: 1.9579796055247362e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [1. 0. 0.5 ] [1. 0.30233323 0.25 ] [1. 0.69766677 0.75 ] [0.07125998 0.28320822 0.97525702] [0.92874002 0.28320822 0.52474298] [0.92874002 0.71679178 0.02474298] [0.07125998 0.71679178 0.47525702] [0.71439415 0.20451825 0.95143452] [0.28560585 0.20451825 0.54856548] [0.28560585 0.79548175 0.04856548] [0.71439415 0.79548175 0.45143452] [0.00954503 0.2212421 0.10541061] [0.99045497 0.2212421 0.39458939] [0.99045497 0.7787579 0.89458939] [0.00954503 0.7787579 0.60541061] [0.68151658 0.48575542 0.97847891] [0.31848342 0.48575542 0.52152109] [0.31848342 0.51424458 0.02152109] [0.68151658 0.51424458 0.47847891] [0.64135633 0.68612975 0.07506675] [0.35864367 0.68612975 0.42493325] [0.35864367 0.31387025 0.92493325] [0.64135633 0.31387025 0.57506675] [0.95184865 0.50148201 0.13276625] [0.04815135 0.50148201 0.36723375] [0.04815135 0.49851799 0.86723375] [0.95184865 0.49851799 0.63276625] [0.6962196 0.38521928 0.27999636] [0.3037804 0.38521928 0.22000364] [0.3037804 0.61478072 0.72000364] [0.6962196 0.61478072 0.77999636] [0.48592022 0.59978224 0.17494498] [0.51407978 0.59978224 0.32505502] [0.51407978 0.40021776 0.82505502] [0.48592022 0.40021776 0.67494498] [0.5 0.49078403 0.25 ] [0.5 0.50921597 0.75 ] [0.94961022 0.17312959 0.00900432] [0.05038978 0.17312959 0.49099568] [0.05038978 0.82687041 0.99099568] [0.94961022 0.82687041 0.50900432] [0.80488139 0.60257552 0.05375181] [0.19511861 0.60257552 0.44624819] [0.19511861 0.39742448 0.94624819] [0.80488139 0.39742448 0.55375181] [0.93165864 0.34762202 0.32138604] [0.06834136 0.34762202 0.17861396] [0.06834136 0.65237798 0.67861396] [0.93165864 0.65237798 0.82138604] [0.43701532 0.65457828 0.0818953 ] [0.56298468 0.65457828 0.4181047 ] [0.56298468 0.34542172 0.9181047 ] [0.43701532 0.34542172 0.5818953 ]] cellpar = Cell([[7.525500408780129, -6.221228490850351e-19, -0.02179718023128394], [-7.380214786074333e-19, 8.872225838027735, 1.213158070281948e-18], [-7.91002179899243, 2.8280503911394244e-18, 16.02676300601764]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.99178417e-22 -2.39471160e-07 5.44222082e-25] [ 1.99178417e-22 2.39471160e-07 -5.44222082e-25] [-6.65315408e-08 -3.83589854e-07 -2.10051523e-09] [ 6.65315408e-08 -3.83589854e-07 2.10051523e-09] [ 6.65315408e-08 3.83589854e-07 2.10051523e-09] [-6.65315408e-08 3.83589854e-07 -2.10051523e-09] [-1.98994082e-08 -3.28606036e-07 4.59407364e-09] [ 1.98994082e-08 -3.28606036e-07 -4.59407364e-09] [ 1.98994082e-08 3.28606036e-07 -4.59407364e-09] [-1.98994082e-08 3.28606036e-07 4.59407364e-09] [ 8.64926100e-09 -2.61425732e-07 -1.13173912e-07] [-8.64926100e-09 -2.61425732e-07 1.13173912e-07] [-8.64926100e-09 2.61425732e-07 1.13173912e-07] [ 8.64926100e-09 2.61425732e-07 -1.13173912e-07] [ 4.56477218e-08 7.48218830e-08 -1.45901274e-07] [-4.56477218e-08 7.48218830e-08 1.45901274e-07] [-4.56477218e-08 -7.48218830e-08 1.45901274e-07] [ 4.56477218e-08 -7.48218830e-08 -1.45901274e-07] [-5.56579567e-08 4.31097539e-07 1.41521224e-07] [ 5.56579567e-08 4.31097539e-07 -1.41521224e-07] [ 5.56579567e-08 -4.31097539e-07 -1.41521224e-07] [-5.56579567e-08 -4.31097539e-07 1.41521224e-07] [ 8.29715109e-09 -2.70680843e-08 -2.19538375e-08] [-8.29715109e-09 -2.70680843e-08 2.19538375e-08] [-8.29715109e-09 2.70680843e-08 2.19538375e-08] [ 8.29715109e-09 2.70680843e-08 -2.19538375e-08] [-1.29095854e-08 -3.45827161e-07 -5.99208863e-08] [ 1.29095854e-08 -3.45827161e-07 5.99208863e-08] [ 1.29095854e-08 3.45827161e-07 5.99208863e-08] [-1.29095854e-08 3.45827161e-07 -5.99208863e-08] [ 1.11712460e-07 2.02940104e-07 8.88453681e-08] [-1.11712460e-07 2.02940104e-07 -8.88453681e-08] [-1.11712460e-07 -2.02940104e-07 -8.88453681e-08] [ 1.11712460e-07 -2.02940104e-07 8.88453681e-08] [-2.09362306e-22 -1.71039002e-07 4.24201497e-22] [ 2.09362306e-22 1.71039002e-07 -4.24201497e-22] [ 1.24927347e-07 8.18382481e-07 2.49763899e-08] [-1.24927347e-07 8.18382481e-07 -2.49763899e-08] [-1.24927347e-07 -8.18382481e-07 -2.49763899e-08] [ 1.24927347e-07 -8.18382481e-07 2.49763899e-08] [-1.54906296e-08 -3.59322024e-07 -2.24168016e-07] [ 1.54906296e-08 -3.59322024e-07 2.24168016e-07] [ 1.54906296e-08 3.59322024e-07 2.24168016e-07] [-1.54906296e-08 3.59322024e-07 -2.24168016e-07] [-2.34046234e-07 4.12384555e-07 1.04750870e-07] [ 2.34046234e-07 4.12384555e-07 -1.04750870e-07] [ 2.34046234e-07 -4.12384555e-07 -1.04750870e-07] [-2.34046234e-07 -4.12384555e-07 1.04750870e-07] [ 2.44120505e-07 -5.77848105e-07 1.65466556e-07] [-2.44120505e-07 -5.77848105e-07 -1.65466556e-07] [-2.44120505e-07 5.77848105e-07 -1.65466556e-07] [ 2.44120505e-07 5.77848105e-07 1.65466556e-07]] stress = [ 1.95797961e-08 -6.98420703e-10 1.07297746e-09 -2.35475645e-28 -2.34892709e-09 1.80782185e-27] energy per atom = -13.652951055224115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0