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 18:24:15 -736.147234 1.610015 BFGS: 1 18:24:15 -736.777953 0.710534 BFGS: 2 18:24:16 -736.970969 0.548367 BFGS: 3 18:24:16 -737.043760 0.402023 BFGS: 4 18:24:16 -737.090809 0.299241 BFGS: 5 18:24:16 -737.112968 0.290195 BFGS: 6 18:24:16 -737.129121 0.283302 BFGS: 7 18:24:16 -737.145628 0.270686 BFGS: 8 18:24:17 -737.166134 0.241639 BFGS: 9 18:24:17 -737.185096 0.193000 BFGS: 10 18:24:17 -737.202190 0.161794 BFGS: 11 18:24:18 -737.212400 0.121169 BFGS: 12 18:24:18 -737.218225 0.082200 BFGS: 13 18:24:18 -737.221639 0.076905 BFGS: 14 18:24:18 -737.223833 0.072408 BFGS: 15 18:24:19 -737.225946 0.072430 BFGS: 16 18:24:19 -737.228552 0.080347 BFGS: 17 18:24:20 -737.231100 0.079224 BFGS: 18 18:24:20 -737.233967 0.076736 BFGS: 19 18:24:21 -737.236458 0.061091 BFGS: 20 18:24:21 -737.239369 0.073734 BFGS: 21 18:24:22 -737.242340 0.082501 BFGS: 22 18:24:23 -737.244768 0.064491 BFGS: 23 18:24:23 -737.244669 0.054506 BFGS: 24 18:24:24 -737.246068 0.054792 BFGS: 25 18:24:24 -737.246479 0.052740 BFGS: 26 18:24:24 -737.248079 0.049096 BFGS: 27 18:24:25 -737.248795 0.040614 BFGS: 28 18:24:25 -737.248717 0.032911 BFGS: 29 18:24:26 -737.249377 0.034069 BFGS: 30 18:24:27 -737.250142 0.045861 BFGS: 31 18:24:28 -737.251189 0.044823 BFGS: 32 18:24:29 -737.252033 0.032451 BFGS: 33 18:24:30 -737.252548 0.040069 BFGS: 34 18:24:31 -737.252832 0.040759 BFGS: 35 18:24:32 -737.253089 0.030853 BFGS: 36 18:24:33 -737.253270 0.016868 BFGS: 37 18:24:34 -737.253293 0.011721 BFGS: 38 18:24:35 -737.253505 0.013205 BFGS: 39 18:24:36 -737.253620 0.015427 BFGS: 40 18:24:37 -737.252347 0.012216 BFGS: 41 18:24:38 -737.252417 0.012536 BFGS: 42 18:24:39 -737.252477 0.011310 BFGS: 43 18:24:41 -737.252866 0.012621 BFGS: 44 18:24:42 -737.253026 0.015287 BFGS: 45 18:24:42 -737.253156 0.020202 BFGS: 46 18:24:43 -737.253378 0.023311 BFGS: 47 18:24:43 -737.253585 0.021549 BFGS: 48 18:24:44 -737.253759 0.016514 BFGS: 49 18:24:45 -737.253897 0.017714 BFGS: 50 18:24:46 -737.254083 0.015418 BFGS: 51 18:24:47 -737.254679 0.017559 BFGS: 52 18:24:48 -737.255276 0.023803 BFGS: 53 18:24:48 -737.255524 0.024553 BFGS: 54 18:24:49 -737.255741 0.017691 BFGS: 55 18:24:50 -737.255946 0.009767 BFGS: 56 18:24:51 -737.255990 0.007930 BFGS: 57 18:24:52 -737.256016 0.008018 BFGS: 58 18:24:53 -737.256078 0.007466 BFGS: 59 18:24:54 -737.256186 0.008710 BFGS: 60 18:24:55 -737.256150 0.007944 BFGS: 61 18:24:56 -737.256269 0.006483 BFGS: 62 18:24:57 -737.256302 0.006882 BFGS: 63 18:24:57 -737.256326 0.008120 BFGS: 64 18:24:58 -737.256356 0.008843 BFGS: 65 18:24:59 -737.256397 0.009053 BFGS: 66 18:25:00 -737.256440 0.008690 BFGS: 67 18:25:01 -737.256477 0.007166 BFGS: 68 18:25:02 -737.256496 0.005684 BFGS: 69 18:25:02 -737.256508 0.005845 BFGS: 70 18:25:03 -737.256538 0.005215 BFGS: 71 18:25:03 -737.256545 0.007889 BFGS: 72 18:25:04 -737.256557 0.009653 BFGS: 73 18:25:05 -737.256608 0.007615 BFGS: 74 18:25:05 -737.258021 0.007394 BFGS: 75 18:25:06 -737.258046 0.008028 BFGS: 76 18:25:07 -737.258067 0.007797 BFGS: 77 18:25:07 -737.258102 0.007627 BFGS: 78 18:25:08 -737.258143 0.005873 BFGS: 79 18:25:08 -737.259549 0.003784 BFGS: 80 18:25:09 -737.259553 0.003658 BFGS: 81 18:25:10 -737.259555 0.003627 BFGS: 82 18:25:11 -737.259556 0.003584 BFGS: 83 18:25:11 -737.259561 0.003556 BFGS: 84 18:25:12 -737.259571 0.003503 BFGS: 85 18:25:12 -737.259441 0.003649 BFGS: 86 18:25:13 -737.259449 0.003414 BFGS: 87 18:25:13 -737.259590 0.003694 BFGS: 88 18:25:14 -737.259585 0.004090 BFGS: 89 18:25:15 -737.259607 0.003794 BFGS: 90 18:25:15 -737.259612 0.003020 BFGS: 91 18:25:16 -737.259631 0.003301 BFGS: 92 18:25:17 -737.259631 0.002895 BFGS: 93 18:25:17 -737.259281 0.002203 BFGS: 94 18:25:18 -737.259275 0.002141 BFGS: 95 18:25:19 -737.259282 0.002158 BFGS: 96 18:25:19 -737.259275 0.002189 BFGS: 97 18:25:20 -737.259290 0.002768 BFGS: 98 18:25:21 -737.259306 0.003577 BFGS: 99 18:25:22 -737.259303 0.004260 BFGS: 100 18:25:23 -737.259316 0.005081 BFGS: 101 18:25:23 -737.259337 0.005326 BFGS: 102 18:25:24 -737.259347 0.004046 BFGS: 103 18:25:25 -737.259345 0.002356 BFGS: 104 18:25:25 -737.259353 0.001622 BFGS: 105 18:25:26 -737.259349 0.001102 BFGS: 106 18:25:26 -737.259350 0.000900 BFGS: 107 18:25:27 -737.259357 0.000640 BFGS: 108 18:25:27 -737.259359 0.000364 BFGS: 109 18:25:28 -737.259227 0.000338 BFGS: 110 18:25:28 -737.259345 0.000318 BFGS: 111 18:25:29 -737.259350 0.000319 BFGS: 112 18:25:29 -737.259346 0.000321 BFGS: 113 18:25:30 -737.259356 0.000319 BFGS: 114 18:25:30 -737.259354 0.000312 BFGS: 115 18:25:31 -737.259361 0.000316 BFGS: 116 18:25:31 -737.259222 0.000531 BFGS: 117 18:25:32 -737.259346 0.000472 BFGS: 118 18:25:32 -737.259352 0.000288 BFGS: 119 18:25:33 -737.259218 0.000194 BFGS: 120 18:25:34 -737.259355 0.000289 BFGS: 121 18:25:35 -737.259351 0.000037 BFGS: 122 18:25:35 -737.259352 0.000012 BFGS: 123 18:25:36 -737.259349 0.000012 BFGS: 124 18:25:37 -737.259218 0.000061 BFGS: 125 18:25:38 -737.259354 0.000050 BFGS: 126 18:25:38 -737.259349 0.000012 BFGS: 127 18:25:39 -737.259351 0.000012 BFGS: 128 18:25:40 -737.259346 0.000012 BFGS: 129 18:25:41 -737.259347 0.000012 BFGS: 130 18:25:42 -737.259214 0.000076 BFGS: 131 18:25:43 -737.259356 0.000851 BFGS: 132 18:25:44 -737.259357 0.000037 BFGS: 133 18:25:44 -737.259352 0.000020 BFGS: 134 18:25:45 -737.259350 0.000012 BFGS: 135 18:25:46 -737.259349 0.000006 BFGS: 136 18:25:47 -737.259356 0.000003 BFGS: 137 18:25:47 -737.259348 0.000002 BFGS: 138 18:25:48 -737.259347 0.000002 BFGS: 139 18:25:48 -737.259351 0.000002 BFGS: 140 18:25:48 -737.259344 0.000003 BFGS: 141 18:25:49 -737.259347 0.000003 BFGS: 142 18:25:49 -737.259345 0.000002 BFGS: 143 18:25:50 -737.259217 0.000064 BFGS: 144 18:25:50 -737.259347 0.000009 BFGS: 145 18:25:50 -737.259352 0.000002 BFGS: 146 18:25:51 -737.259347 0.000003 BFGS: 147 18:25:51 -737.259347 0.000002 BFGS: 148 18:25:51 -737.259347 0.000002 BFGS: 149 18:25:52 -737.259349 0.000002 BFGS: 150 18:25:52 -737.259217 0.000065 BFGS: 151 18:25:52 -737.259350 0.000004 BFGS: 152 18:25:52 -737.259352 0.000002 BFGS: 153 18:25:53 -737.259348 0.000002 BFGS: 154 18:25:53 -737.259350 0.000002 BFGS: 155 18:25:53 -737.259351 0.000002 BFGS: 156 18:25:54 -737.259351 0.000002 BFGS: 157 18:25:54 -737.259347 0.000002 BFGS: 158 18:25:54 -737.259349 0.000002 BFGS: 159 18:25:55 -737.259351 0.000002 BFGS: 160 18:25:55 -737.259349 0.000002 BFGS: 161 18:25:56 -737.259349 0.000002 BFGS: 162 18:25:56 -737.259349 0.000002 BFGS: 163 18:25:57 -737.259350 0.000002 BFGS: 164 18:25:58 -737.259347 0.000002 BFGS: 165 18:25:58 -737.259349 0.000002 BFGS: 166 18:25:59 -737.259351 0.000002 BFGS: 167 18:26:00 -737.259348 0.000002 BFGS: 168 18:26:01 -737.259352 0.000002 BFGS: 169 18:26:02 -737.259349 0.000002 BFGS: 170 18:26:03 -737.259350 0.000002 BFGS: 171 18:26:04 -737.259347 0.000002 BFGS: 172 18:26:05 -737.259350 0.000002 BFGS: 173 18:26:06 -737.259348 0.000002 BFGS: 174 18:26:07 -737.259351 0.000002 BFGS: 175 18:26:08 -737.259347 0.000002 BFGS: 176 18:26:09 -737.259349 0.000002 BFGS: 177 18:26:10 -737.259350 0.000002 BFGS: 178 18:26:11 -737.259349 0.000002 BFGS: 179 18:26:12 -737.259349 0.000002 BFGS: 180 18:26:13 -737.259349 0.000002 BFGS: 181 18:26:13 -737.259350 0.000002 BFGS: 182 18:26:14 -737.259348 0.000002 BFGS: 183 18:26:15 -737.259350 0.000002 BFGS: 184 18:26:15 -737.259350 0.000002 BFGS: 185 18:26:16 -737.259349 0.000002 BFGS: 186 18:26:17 -737.259352 0.000002 BFGS: 187 18:26:17 -737.259348 0.000002 BFGS: 188 18:26:18 -737.259351 0.000002 BFGS: 189 18:26:19 -737.259351 0.000002 BFGS: 190 18:26:20 -737.259347 0.000002 BFGS: 191 18:26:21 -737.259350 0.000002 BFGS: 192 18:26:22 -737.259349 0.000002 BFGS: 193 18:26:23 -737.259349 0.000002 BFGS: 194 18:26:24 -737.259350 0.000002 BFGS: 195 18:26:25 -737.259350 0.000002 BFGS: 196 18:26:27 -737.259350 0.000002 BFGS: 197 18:26:28 -737.259349 0.000002 BFGS: 198 18:26:29 -737.259349 0.000002 BFGS: 199 18:26:30 -737.259350 0.000002 BFGS: 200 18:26:31 -737.259349 0.000002 BFGS: 201 18:26:31 -737.259350 0.000002 BFGS: 202 18:26:32 -737.259350 0.000002 BFGS: 203 18:26:33 -737.259351 0.000002 BFGS: 204 18:26:33 -737.259351 0.000002 BFGS: 205 18:26:34 -737.259350 0.000002 BFGS: 206 18:26:34 -737.259350 0.000002 BFGS: 207 18:26:35 -737.259350 0.000002 BFGS: 208 18:26:35 -737.259350 0.000002 BFGS: 209 18:26:36 -737.259350 0.000002 BFGS: 210 18:26:36 -737.259350 0.000002 BFGS: 211 18:26:37 -737.259351 0.000002 BFGS: 212 18:26:38 -737.259350 0.000002 BFGS: 213 18:26:38 -737.259350 0.000002 BFGS: 214 18:26:39 -737.259351 0.000002 BFGS: 215 18:26:39 -737.259351 0.000002 BFGS: 216 18:26:40 -737.259351 0.000002 BFGS: 217 18:26:41 -737.259350 0.000002 BFGS: 218 18:26:41 -737.259351 0.000002 BFGS: 219 18:26:42 -737.259350 0.000002 BFGS: 220 18:26:43 -737.259351 0.000002 BFGS: 221 18:26:43 -737.259349 0.000002 BFGS: 222 18:26:44 -737.259219 0.000065 BFGS: 223 18:26:44 -737.259351 0.000002 BFGS: 224 18:26:45 -737.259349 0.000002 BFGS: 225 18:26:46 -737.259350 0.000002 BFGS: 226 18:26:47 -737.259350 0.000002 BFGS: 227 18:26:47 -737.259348 0.000002 BFGS: 228 18:26:48 -737.259351 0.000002 BFGS: 229 18:26:48 -737.259350 0.000002 BFGS: 230 18:26:49 -737.259350 0.000002 BFGS: 231 18:26:50 -737.259350 0.000002 BFGS: 232 18:26:50 -737.259349 0.000002 BFGS: 233 18:26:51 -737.259351 0.000002 BFGS: 234 18:26:52 -737.259349 0.000002 BFGS: 235 18:26:52 -737.259351 0.000002 BFGS: 236 18:26:53 -737.259351 0.000002 BFGS: 237 18:26:53 -737.259350 0.000002 BFGS: 238 18:26:54 -737.259350 0.000002 BFGS: 239 18:26:55 -737.259350 0.000002 BFGS: 240 18:26:55 -737.259350 0.000002 BFGS: 241 18:26:56 -737.259350 0.000002 BFGS: 242 18:26:56 -737.259351 0.000002 BFGS: 243 18:26:57 -737.259349 0.000002 BFGS: 244 18:26:57 -737.259350 0.000002 BFGS: 245 18:26:58 -737.259350 0.000002 BFGS: 246 18:26:59 -737.259350 0.000002 BFGS: 247 18:26:59 -737.259349 0.000002 BFGS: 248 18:27:00 -737.259351 0.000002 BFGS: 249 18:27:01 -737.259350 0.000002 BFGS: 250 18:27:01 -737.259349 0.000002 BFGS: 251 18:27:02 -737.259350 0.000002 BFGS: 252 18:27:02 -737.259352 0.000002 BFGS: 253 18:27:03 -737.259350 0.000002 BFGS: 254 18:27:03 -737.259351 0.000002 BFGS: 255 18:27:04 -737.259348 0.000002 BFGS: 256 18:27:04 -737.259352 0.000002 BFGS: 257 18:27:05 -737.259349 0.000002 BFGS: 258 18:27:06 -737.259351 0.000002 BFGS: 259 18:27:06 -737.259350 0.000002 BFGS: 260 18:27:07 -737.259351 0.000002 BFGS: 261 18:27:07 -737.259349 0.000002 BFGS: 262 18:27:08 -737.259352 0.000002 BFGS: 263 18:27:08 -737.259350 0.000002 BFGS: 264 18:27:09 -737.259350 0.000002 BFGS: 265 18:27:09 -737.259351 0.000002 BFGS: 266 18:27:10 -737.259351 0.000002 BFGS: 267 18:27:10 -737.259349 0.000002 BFGS: 268 18:27:11 -737.259352 0.000002 BFGS: 269 18:27:11 -737.259349 0.000002 BFGS: 270 18:27:12 -737.259351 0.000002 BFGS: 271 18:27:12 -737.259350 0.000002 BFGS: 272 18:27:13 -737.259351 0.000002 BFGS: 273 18:27:13 -737.259351 0.000002 BFGS: 274 18:27:14 -737.259353 0.000002 BFGS: 275 18:27:15 -737.259352 0.000002 BFGS: 276 18:27:15 -737.259353 0.000002 BFGS: 277 18:27:16 -737.259352 0.000002 BFGS: 278 18:27:16 -737.259352 0.000002 BFGS: 279 18:27:17 -737.259220 0.000064 BFGS: 280 18:27:17 -737.259349 0.000003 BFGS: 281 18:27:18 -737.259349 0.000002 BFGS: 282 18:27:19 -737.259349 0.000002 BFGS: 283 18:27:19 -737.259346 0.000002 BFGS: 284 18:27:20 -737.259348 0.000002 BFGS: 285 18:27:20 -737.259351 0.000002 BFGS: 286 18:27:21 -737.259348 0.000002 BFGS: 287 18:27:22 -737.259351 0.000002 BFGS: 288 18:27:22 -737.259349 0.000002 BFGS: 289 18:27:23 -737.259351 0.000002 BFGS: 290 18:27:24 -737.259348 0.000002 BFGS: 291 18:27:24 -737.259350 0.000002 BFGS: 292 18:27:25 -737.259349 0.000002 BFGS: 293 18:27:25 -737.259349 0.000002 BFGS: 294 18:27:26 -737.259351 0.000002 BFGS: 295 18:27:26 -737.259349 0.000002 BFGS: 296 18:27:27 -737.259350 0.000002 BFGS: 297 18:27:27 -737.259350 0.000002 BFGS: 298 18:27:28 -737.259349 0.000002 BFGS: 299 18:27:29 -737.259349 0.000002 BFGS: 300 18:27:29 -737.259219 0.000065 BFGS: 301 18:27:30 -737.259349 0.000002 BFGS: 302 18:27:30 -737.259347 0.000002 BFGS: 303 18:27:31 -737.259349 0.000002 BFGS: 304 18:27:31 -737.259349 0.000002 BFGS: 305 18:27:32 -737.259350 0.000002 BFGS: 306 18:27:32 -737.259350 0.000002 BFGS: 307 18:27:33 -737.259350 0.000002 BFGS: 308 18:27:34 -737.259349 0.000002 BFGS: 309 18:27:34 -737.259348 0.000002 BFGS: 310 18:27:35 -737.259351 0.000002 BFGS: 311 18:27:35 -737.259349 0.000002 BFGS: 312 18:27:36 -737.259350 0.000002 BFGS: 313 18:27:36 -737.259349 0.000002 BFGS: 314 18:27:37 -737.259219 0.000065 BFGS: 315 18:27:37 -737.259349 0.000002 BFGS: 316 18:27:38 -737.259349 0.000002 BFGS: 317 18:27:39 -737.259351 0.000002 BFGS: 318 18:27:39 -737.259217 0.000065 BFGS: 319 18:27:40 -737.259350 0.000003 BFGS: 320 18:27:40 -737.259349 0.000002 BFGS: 321 18:27:41 -737.259351 0.000002 BFGS: 322 18:27:42 -737.259351 0.000002 BFGS: 323 18:27:42 -737.259351 0.000002 BFGS: 324 18:27:43 -737.259353 0.000002 BFGS: 325 18:27:43 -737.259351 0.000002 BFGS: 326 18:27:44 -737.259352 0.000002 BFGS: 327 18:27:44 -737.259352 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0.000003 BFGS: 9933 19:12:34 -737.259348 0.000003 BFGS: 9934 19:12:34 -737.259348 0.000003 BFGS: 9935 19:12:35 -737.259349 0.000003 BFGS: 9936 19:12:36 -737.259347 0.000002 BFGS: 9937 19:12:36 -737.259349 0.000003 BFGS: 9938 19:12:37 -737.259344 0.000002 BFGS: 9939 19:12:37 -737.259347 0.000002 BFGS: 9940 19:12:38 -737.259348 0.000003 BFGS: 9941 19:12:39 -737.259345 0.000002 BFGS: 9942 19:12:39 -737.259348 0.000003 BFGS: 9943 19:12:40 -737.259345 0.000002 BFGS: 9944 19:12:42 -737.259347 0.000003 BFGS: 9945 19:12:43 -737.259346 0.000002 BFGS: 9946 19:12:45 -737.259344 0.000002 BFGS: 9947 19:12:46 -737.259347 0.000002 BFGS: 9948 19:12:48 -737.259344 0.000002 BFGS: 9949 19:12:49 -737.259346 0.000002 BFGS: 9950 19:12:51 -737.259344 0.000002 BFGS: 9951 19:12:53 -737.259348 0.000003 BFGS: 9952 19:12:54 -737.259344 0.000002 BFGS: 9953 19:12:55 -737.259346 0.000002 BFGS: 9954 19:12:56 -737.259344 0.000002 BFGS: 9955 19:12:58 -737.259346 0.000002 BFGS: 9956 19:12:59 -737.259344 0.000002 BFGS: 9957 19:13:00 -737.259214 0.000060 BFGS: 9958 19:13:01 -737.259349 0.000002 BFGS: 9959 19:13:02 -737.259349 0.000003 BFGS: 9960 19:13:03 -737.259347 0.000002 BFGS: 9961 19:13:04 -737.259347 0.000003 BFGS: 9962 19:13:05 -737.259346 0.000002 BFGS: 9963 19:13:06 -737.259347 0.000002 BFGS: 9964 19:13:07 -737.259348 0.000003 BFGS: 9965 19:13:08 -737.259345 0.000002 BFGS: 9966 19:13:10 -737.259348 0.000003 BFGS: 9967 19:13:11 -737.259345 0.000002 BFGS: 9968 19:13:12 -737.259346 0.000002 BFGS: 9969 19:13:13 -737.259344 0.000002 BFGS: 9970 19:13:14 -737.259346 0.000002 BFGS: 9971 19:13:15 -737.259345 0.000002 BFGS: 9972 19:13:15 -737.259347 0.000003 BFGS: 9973 19:13:16 -737.259345 0.000002 BFGS: 9974 19:13:17 -737.259345 0.000002 BFGS: 9975 19:13:17 -737.259344 0.000002 BFGS: 9976 19:13:18 -737.259346 0.000002 BFGS: 9977 19:13:18 -737.259344 0.000002 BFGS: 9978 19:13:20 -737.259347 0.000003 BFGS: 9979 19:13:21 -737.259346 0.000002 BFGS: 9980 19:13:21 -737.259344 0.000002 BFGS: 9981 19:13:22 -737.259345 0.000002 BFGS: 9982 19:13:22 -737.259344 0.000002 BFGS: 9983 19:13:23 -737.259344 0.000002 BFGS: 9984 19:13:24 -737.259347 0.000002 BFGS: 9985 19:13:24 -737.259344 0.000002 BFGS: 9986 19:13:25 -737.259345 0.000002 BFGS: 9987 19:13:25 -737.259346 0.000002 BFGS: 9988 19:13:26 -737.259346 0.000002 BFGS: 9989 19:13:27 -737.259345 0.000002 BFGS: 9990 19:13:28 -737.259344 0.000002 BFGS: 9991 19:13:29 -737.259347 0.000002 BFGS: 9992 19:13:30 -737.259344 0.000002 BFGS: 9993 19:13:32 -737.259346 0.000002 BFGS: 9994 19:13:34 -737.259344 0.000002 BFGS: 9995 19:13:35 -737.259345 0.000002 BFGS: 9996 19:13:36 -737.259212 0.000060 BFGS: 9997 19:13:37 -737.259349 0.000003 BFGS: 9998 19:13:38 -737.259350 0.000003 BFGS: 9999 19:13:39 -737.259345 0.000002 BFGS: 10000 19:13:41 -737.259347 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.5059498810615336e-06 eV/Angstrom Maximum stress component: 4.6572167569897384e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.26476613e-15 9.11710976e-34 5.00000000e-01] [4.63242538e-15 3.02333212e-01 2.50000000e-01] [2.05360124e-14 6.97666788e-01 7.50000000e-01] [7.12599809e-02 2.83208202e-01 9.75256994e-01] [9.28740019e-01 2.83208202e-01 5.24743006e-01] [9.28740019e-01 7.16791798e-01 2.47430061e-02] [7.12599809e-02 7.16791798e-01 4.75256994e-01] [7.14394210e-01 2.04518253e-01 9.51434583e-01] [2.85605790e-01 2.04518253e-01 5.48565417e-01] [2.85605790e-01 7.95481747e-01 4.85654168e-02] [7.14394210e-01 7.95481747e-01 4.51434583e-01] [9.54520132e-03 2.21242137e-01 1.05410636e-01] [9.90454799e-01 2.21242137e-01 3.94589364e-01] [9.90454799e-01 7.78757863e-01 8.94589364e-01] [9.54520132e-03 7.78757863e-01 6.05410636e-01] [6.81516597e-01 4.85755431e-01 9.78478924e-01] [3.18483403e-01 4.85755431e-01 5.21521076e-01] [3.18483403e-01 5.14244569e-01 2.15210761e-02] [6.81516597e-01 5.14244569e-01 4.78478924e-01] [6.41356301e-01 6.86129732e-01 7.50667539e-02] [3.58643699e-01 6.86129732e-01 4.24933246e-01] [3.58643699e-01 3.13870268e-01 9.24933246e-01] [6.41356301e-01 3.13870268e-01 5.75066754e-01] [9.51848644e-01 5.01482019e-01 1.32766267e-01] [4.81513556e-02 5.01482019e-01 3.67233733e-01] [4.81513556e-02 4.98517981e-01 8.67233733e-01] [9.51848644e-01 4.98517981e-01 6.32766267e-01] [6.96219577e-01 3.85219376e-01 2.79996307e-01] [3.03780423e-01 3.85219376e-01 2.20003693e-01] [3.03780423e-01 6.14780624e-01 7.20003693e-01] [6.96219577e-01 6.14780624e-01 7.79996307e-01] [4.85920086e-01 5.99782319e-01 1.74944953e-01] [5.14079914e-01 5.99782319e-01 3.25055047e-01] [5.14079914e-01 4.00217681e-01 8.25055047e-01] [4.85920086e-01 4.00217681e-01 6.74944953e-01] [5.00000000e-01 4.90784117e-01 2.50000000e-01] [5.00000000e-01 5.09215883e-01 7.50000000e-01] [9.49610284e-01 1.73129591e-01 9.00433996e-03] [5.03897159e-02 1.73129591e-01 4.90995660e-01] [5.03897159e-02 8.26870409e-01 9.90995660e-01] [9.49610284e-01 8.26870409e-01 5.09004340e-01] [8.04881388e-01 6.02575526e-01 5.37518258e-02] [1.95118612e-01 6.02575526e-01 4.46248174e-01] [1.95118612e-01 3.97424474e-01 9.46248174e-01] [8.04881388e-01 3.97424474e-01 5.53751826e-01] [9.31658588e-01 3.47622054e-01 3.21386017e-01] [6.83414124e-02 3.47622054e-01 1.78613983e-01] [6.83414124e-02 6.52377946e-01 6.78613983e-01] [9.31658588e-01 6.52377946e-01 8.21386017e-01] [4.37015262e-01 6.54578294e-01 8.18952710e-02] [5.62984738e-01 6.54578294e-01 4.18104729e-01] [5.62984738e-01 3.45421706e-01 9.18104729e-01] [4.37015262e-01 3.45421706e-01 5.81895271e-01]] cellpar = Cell([[7.52550091166036, -8.871652315052383e-19, -0.02179713618953385], [-1.0533831493869703e-18, 8.872225934554892, 1.497155517524926e-18], [-7.910022227383634, 3.6051288573155594e-18, 16.026763005528675]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.47624363e-26 -6.29694168e-07 -1.06258576e-25] [-7.47624363e-26 6.29694168e-07 1.06258576e-25] [ 1.29951862e-08 -1.07030524e-06 -1.24275298e-07] [-1.29951862e-08 -1.07030524e-06 1.24275298e-07] [-1.29951862e-08 1.07030524e-06 1.24275298e-07] [ 1.29951862e-08 1.07030524e-06 -1.24275298e-07] [ 2.67407337e-08 -7.87989441e-07 8.37904425e-08] [-2.67407337e-08 -7.87989441e-07 -8.37904425e-08] [-2.67407337e-08 7.87989441e-07 -8.37904425e-08] [ 2.67407337e-08 7.87989441e-07 8.37904425e-08] [ 1.02261530e-08 -9.13016133e-07 -4.11050170e-07] [-1.02261530e-08 -9.13016133e-07 4.11050170e-07] [-1.02261530e-08 9.13016133e-07 4.11050170e-07] [ 1.02261530e-08 9.13016133e-07 -4.11050170e-07] [ 1.17589330e-07 8.67808786e-08 -4.31324862e-07] [-1.17589330e-07 8.67808786e-08 4.31324862e-07] [-1.17589330e-07 -8.67808786e-08 4.31324862e-07] [ 1.17589330e-07 -8.67808786e-08 -4.31324862e-07] [-1.14919552e-07 1.18818371e-06 3.88714111e-07] [ 1.14919552e-07 1.18818371e-06 -3.88714111e-07] [ 1.14919552e-07 -1.18818371e-06 -3.88714111e-07] [-1.14919552e-07 -1.18818371e-06 3.88714111e-07] [ 8.24892715e-08 3.70346711e-08 -1.64273117e-07] [-8.24892715e-08 3.70346711e-08 1.64273117e-07] [-8.24892715e-08 -3.70346711e-08 1.64273117e-07] [ 8.24892715e-08 -3.70346711e-08 -1.64273117e-07] [ 1.29128550e-07 -1.01665514e-06 -1.49099968e-07] [-1.29128550e-07 -1.01665514e-06 1.49099968e-07] [-1.29128550e-07 1.01665514e-06 1.49099968e-07] [ 1.29128550e-07 1.01665514e-06 -1.49099968e-07] [ 2.21018045e-07 5.28808242e-07 2.33115081e-07] [-2.21018045e-07 5.28808242e-07 -2.33115081e-07] [-2.21018045e-07 -5.28808242e-07 -2.33115081e-07] [ 2.21018045e-07 -5.28808242e-07 2.33115081e-07] [-2.66093030e-26 2.24119541e-07 3.78193489e-26] [ 2.66093030e-26 -2.24119541e-07 -3.78193489e-26] [-1.69901513e-08 2.50594988e-06 -1.58357702e-07] [ 1.69901513e-08 2.50594988e-06 1.58357702e-07] [ 1.69901513e-08 -2.50594988e-06 1.58357702e-07] [-1.69901513e-08 -2.50594988e-06 -1.58357702e-07] [ 3.28537138e-07 -8.93738232e-07 -4.81290238e-07] [-3.28537138e-07 -8.93738232e-07 4.81290238e-07] [-3.28537138e-07 8.93738232e-07 4.81290238e-07] [ 3.28537138e-07 8.93738232e-07 -4.81290238e-07] [-6.69041946e-08 7.50244105e-07 5.82676689e-07] [ 6.69041946e-08 7.50244105e-07 -5.82676689e-07] [ 6.69041946e-08 -7.50244105e-07 -5.82676689e-07] [-6.69041946e-08 -7.50244105e-07 5.82676689e-07] [ 5.52342844e-07 -1.31676644e-06 2.11079570e-07] [-5.52342844e-07 -1.31676644e-06 -2.11079570e-07] [-5.52342844e-07 1.31676644e-06 -2.11079570e-07] [ 5.52342844e-07 1.31676644e-06 2.11079570e-07]] stress = [ 4.65721676e-08 1.30824110e-09 1.41532694e-09 -1.11260046e-27 -8.11040948e-09 5.98864439e-27] energy per atom = -13.652950871348583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0