element(s): ['Al', 'O', 'Si'] AFLOW prototype label: A2B5C_oC32_63_f_c2f_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.564', '2.6074355', '2.5745511', '0.26029427', '0.81596429', '0.13504468', '0.43242644', '0.055077294', '0.88231789', '0.3127438', '0.90982513'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.13504468 0.43242644] [0. 0.26029427 0.25 ] [0. 0.05507729 0.88231789] [0. 0.3127438 0.90982513] [0. 0.81596429 0.25 ]] spacegroup = 63 cell = [[3.564, 0, 0], [0, 9.2929, 0], [0, 0, 9.1757]] ========================================= Step Time Energy fmax BFGS: 0 19:08:35 -491.883152 1.237710 BFGS: 1 19:08:35 -492.142801 1.244242 BFGS: 2 19:08:36 -492.511148 1.248361 BFGS: 3 19:08:36 -492.701517 1.242680 BFGS: 4 19:08:37 -492.840952 1.233030 BFGS: 5 19:08:37 -492.956660 1.217593 BFGS: 6 19:08:39 -493.062189 1.196704 BFGS: 7 19:08:40 -493.163912 1.170525 BFGS: 8 19:08:41 -493.257657 1.139343 BFGS: 9 19:08:42 -493.339342 1.103586 BFGS: 10 19:08:42 -493.417597 1.064173 BFGS: 11 19:08:43 -493.485097 1.020926 BFGS: 12 19:08:44 -493.550601 0.975083 BFGS: 13 19:08:44 -493.609263 0.926222 BFGS: 14 19:08:45 -493.667019 0.875293 BFGS: 15 19:08:46 -493.718784 0.822031 BFGS: 16 19:08:47 -493.769555 0.767061 BFGS: 17 19:08:48 -493.815414 0.710411 BFGS: 18 19:08:49 -493.858640 0.652524 BFGS: 19 19:08:49 -493.899114 0.593506 BFGS: 20 19:08:50 -493.937638 0.533844 BFGS: 21 19:08:50 -493.972599 0.473613 BFGS: 22 19:08:50 -494.007740 0.413572 BFGS: 23 19:08:51 -494.039342 0.354011 BFGS: 24 19:08:51 -494.065015 0.319957 BFGS: 25 19:08:52 -494.084929 0.327881 BFGS: 26 19:08:52 -494.105050 0.330336 BFGS: 27 19:08:54 -494.121919 0.325350 BFGS: 28 19:08:55 -494.142720 0.306438 BFGS: 29 19:08:56 -494.155106 0.281944 BFGS: 30 19:08:56 -494.171675 0.233647 BFGS: 31 19:08:57 -494.189507 0.242115 BFGS: 32 19:08:58 -494.213105 0.282156 BFGS: 33 19:08:59 -494.239368 0.313337 BFGS: 34 19:09:00 -494.267000 0.328957 BFGS: 35 19:09:00 -494.295188 0.332485 BFGS: 36 19:09:01 -494.320800 0.328170 BFGS: 37 19:09:01 -494.344909 0.319060 BFGS: 38 19:09:01 -494.365082 0.306629 BFGS: 39 19:09:02 -494.386659 0.291875 BFGS: 40 19:09:02 -494.407821 0.285209 BFGS: 41 19:09:03 -494.425682 0.276906 BFGS: 42 19:09:03 -494.444840 0.266639 BFGS: 43 19:09:04 -494.460520 0.255514 BFGS: 44 19:09:04 -494.478590 0.242257 BFGS: 45 19:09:04 -494.495121 0.228400 BFGS: 46 19:09:05 -494.514021 0.213287 BFGS: 47 19:09:05 -494.528055 0.197396 BFGS: 48 19:09:06 -494.541267 0.180458 BFGS: 49 19:09:06 -494.552769 0.162690 BFGS: 50 19:09:07 -494.563498 0.144149 BFGS: 51 19:09:08 -494.569720 0.124970 BFGS: 52 19:09:09 -494.571442 0.105393 BFGS: 53 19:09:10 -494.575258 0.093802 BFGS: 54 19:09:11 -494.580542 0.093663 BFGS: 55 19:09:12 -494.583825 0.093189 BFGS: 56 19:09:13 -494.584769 0.092056 BFGS: 57 19:09:14 -494.580197 0.095629 BFGS: 58 19:09:15 -494.580335 0.098332 BFGS: 59 19:09:15 -494.583792 0.089767 BFGS: 60 19:09:16 -494.589801 0.072387 BFGS: 61 19:09:17 -494.588461 0.065100 BFGS: 62 19:09:18 -494.590124 0.045023 BFGS: 63 19:09:19 -494.589896 0.032216 BFGS: 64 19:09:20 -494.590366 0.026799 BFGS: 65 19:09:21 -494.590542 0.026900 BFGS: 66 19:09:22 -494.590761 0.028574 BFGS: 67 19:09:23 -494.590802 0.030363 BFGS: 68 19:09:24 -494.590942 0.032395 BFGS: 69 19:09:24 -494.590942 0.033552 BFGS: 70 19:09:25 -494.591128 0.032321 BFGS: 71 19:09:26 -494.591271 0.028553 BFGS: 72 19:09:27 -494.591483 0.022470 BFGS: 73 19:09:27 -494.591678 0.013258 BFGS: 74 19:09:28 -494.592199 0.009553 BFGS: 75 19:09:29 -494.592222 0.004884 BFGS: 76 19:09:30 -494.592430 0.002170 BFGS: 77 19:09:30 -494.592593 0.001178 BFGS: 78 19:09:32 -494.592592 0.000568 BFGS: 79 19:09:33 -494.592402 0.000641 BFGS: 80 19:09:34 -494.592428 0.000231 BFGS: 81 19:09:35 -494.592410 0.000082 BFGS: 82 19:09:36 -494.592603 0.000428 BFGS: 83 19:09:37 -494.592425 0.000061 BFGS: 84 19:09:38 -494.592415 0.000057 BFGS: 85 19:09:38 -494.592595 0.000398 BFGS: 86 19:09:39 -494.592425 0.000054 BFGS: 87 19:09:39 -494.592415 0.000051 BFGS: 88 19:09:40 -494.592429 0.000014 BFGS: 89 19:09:40 -494.592434 0.000007 BFGS: 90 19:09:42 -494.592423 0.000002 BFGS: 91 19:09:43 -494.592387 0.000283 BFGS: 92 19:09:43 -494.592425 0.000349 BFGS: 93 19:09:44 -494.592414 0.000002 BFGS: 94 19:09:45 -494.592411 0.000001 BFGS: 95 19:09:46 -494.592374 0.000285 BFGS: 96 19:09:47 -494.592411 0.000476 BFGS: 97 19:09:48 -494.592431 0.000001 BFGS: 98 19:09:49 -494.592414 0.000002 BFGS: 99 19:09:50 -494.592428 0.000001 BFGS: 100 19:09:51 -494.592391 0.000285 BFGS: 101 19:09:51 -494.592424 0.000003 BFGS: 102 19:09:52 -494.592426 0.000001 BFGS: 103 19:09:53 -494.592428 0.000001 BFGS: 104 19:09:54 -494.592411 0.000001 BFGS: 105 19:09:55 -494.592418 0.000003 BFGS: 106 19:09:55 -494.592427 0.000001 BFGS: 107 19:09:57 -494.592426 0.000001 BFGS: 108 19:09:58 -494.592580 0.000433 BFGS: 109 19:09:58 -494.592425 0.000004 BFGS: 110 19:09:59 -494.592423 0.000012 BFGS: 111 19:10:00 -494.592408 0.000002 BFGS: 112 19:10:00 -494.592430 0.000001 BFGS: 113 19:10:01 -494.592416 0.000001 BFGS: 114 19:10:02 -494.592421 0.000001 BFGS: 115 19:10:03 -494.592416 0.000002 BFGS: 116 19:10:04 -494.592417 0.000002 BFGS: 117 19:10:04 -494.592429 0.000001 BFGS: 118 19:10:05 -494.592427 0.000001 BFGS: 119 19:10:05 -494.592421 0.000001 BFGS: 120 19:10:06 -494.592417 0.000001 BFGS: 121 19:10:06 -494.592430 0.000001 BFGS: 122 19:10:07 -494.592412 0.000001 BFGS: 123 19:10:08 -494.592415 0.000001 BFGS: 124 19:10:09 -494.592414 0.000001 BFGS: 125 19:10:10 -494.592399 0.000284 BFGS: 126 19:10:10 -494.592420 0.000001 BFGS: 127 19:10:10 -494.592416 0.000001 BFGS: 128 19:10:10 -494.592416 0.000001 BFGS: 129 19:10:10 -494.592413 0.000001 BFGS: 130 19:10:10 -494.592427 0.000001 BFGS: 131 19:10:11 -494.592423 0.000001 BFGS: 132 19:10:11 -494.592427 0.000001 BFGS: 133 19:10:11 -494.592414 0.000001 BFGS: 134 19:10:11 -494.592421 0.000001 BFGS: 135 19:10:11 -494.592423 0.000001 BFGS: 136 19:10:11 -494.592590 0.000432 BFGS: 137 19:10:11 -494.592421 0.000002 BFGS: 138 19:10:11 -494.592579 0.000399 BFGS: 139 19:10:11 -494.592579 0.000400 BFGS: 140 19:10:11 -494.592414 0.000003 BFGS: 141 19:10:11 -494.592426 0.000002 BFGS: 142 19:10:11 -494.592596 0.000431 BFGS: 143 19:10:12 -494.592414 0.000003 BFGS: 144 19:10:12 -494.592419 0.000002 BFGS: 145 19:10:13 -494.592413 0.000001 BFGS: 146 19:10:14 -494.592416 0.000001 BFGS: 147 19:10:15 -494.592583 0.000433 BFGS: 148 19:10:15 -494.592383 0.000284 BFGS: 149 19:10:16 -494.592419 0.000001 BFGS: 150 19:10:16 -494.592423 0.000001 BFGS: 151 19:10:17 -494.592417 0.000003 BFGS: 152 19:10:18 -494.592571 0.000401 BFGS: 153 19:10:19 -494.592415 0.000002 BFGS: 154 19:10:19 -494.592407 0.000001 BFGS: 155 19:10:20 -494.592411 0.000001 BFGS: 156 19:10:20 -494.592409 0.000001 BFGS: 157 19:10:21 -494.592416 0.000001 BFGS: 158 19:10:21 -494.592376 0.000285 BFGS: 159 19:10:22 -494.592416 0.000001 BFGS: 160 19:10:22 -494.592409 0.000001 BFGS: 161 19:10:23 -494.592370 0.000285 BFGS: 162 19:10:24 -494.592581 0.000432 BFGS: 163 19:10:24 -494.592411 0.000001 BFGS: 164 19:10:25 -494.592422 0.000001 BFGS: 165 19:10:26 -494.592419 0.000001 BFGS: 166 19:10:27 -494.592386 0.000285 BFGS: 167 19:10:28 -494.592412 0.000001 BFGS: 168 19:10:28 -494.592415 0.000001 BFGS: 169 19:10:29 -494.592416 0.000001 BFGS: 170 19:10:29 -494.592413 0.000001 BFGS: 171 19:10:30 -494.592411 0.000001 BFGS: 172 19:10:30 -494.592415 0.000001 BFGS: 173 19:10:30 -494.592413 0.000001 BFGS: 174 19:10:30 -494.592414 0.000001 BFGS: 175 19:10:31 -494.592415 0.000001 BFGS: 176 19:10:31 -494.592413 0.000001 BFGS: 177 19:10:32 -494.592415 0.000001 BFGS: 178 19:10:33 -494.592415 0.000001 BFGS: 179 19:10:34 -494.592416 0.000001 BFGS: 180 19:10:35 -494.592412 0.000001 BFGS: 181 19:10:36 -494.592413 0.000001 BFGS: 182 19:10:37 -494.592572 0.000400 BFGS: 183 19:10:38 -494.592426 0.000001 BFGS: 184 19:10:39 -494.592425 0.000001 BFGS: 185 19:10:39 -494.592427 0.000001 BFGS: 186 19:10:40 -494.592423 0.000001 BFGS: 187 19:10:40 -494.592408 0.000003 BFGS: 188 19:10:41 -494.592421 0.000001 BFGS: 189 19:10:42 -494.592389 0.000284 BFGS: 190 19:10:42 -494.592416 0.000001 BFGS: 191 19:10:42 -494.592596 0.000432 BFGS: 192 19:10:43 -494.592418 0.000181 BFGS: 193 19:10:44 -494.592414 0.000001 BFGS: 194 19:10:45 -494.592417 0.000001 BFGS: 195 19:10:45 -494.592410 0.000004 BFGS: 196 19:10:46 -494.592428 0.000001 BFGS: 197 19:10:47 -494.592424 0.000001 BFGS: 198 19:10:48 -494.592415 0.000001 BFGS: 199 19:10:49 -494.592415 0.000001 BFGS: 200 19:10:50 -494.592416 0.000001 BFGS: 201 19:10:51 -494.592425 0.000001 BFGS: 202 19:10:52 -494.592413 0.000001 BFGS: 203 19:10:52 -494.592588 0.000431 BFGS: 204 19:10:53 -494.592388 0.000284 BFGS: 205 19:10:53 -494.592425 0.000001 BFGS: 206 19:10:54 -494.592375 0.000285 BFGS: 207 19:10:55 -494.592415 0.000001 BFGS: 208 19:10:56 -494.592425 0.000001 BFGS: 209 19:10:56 -494.592421 0.000001 BFGS: 210 19:10:57 -494.592376 0.000286 BFGS: 211 19:10:58 -494.592382 0.000285 BFGS: 212 19:10:59 -494.592414 0.000001 BFGS: 213 19:11:00 -494.592424 0.000001 BFGS: 214 19:11:00 -494.592416 0.000001 BFGS: 215 19:11:01 -494.592382 0.000285 BFGS: 216 19:11:02 -494.592424 0.000001 BFGS: 217 19:11:03 -494.592415 0.000001 BFGS: 218 19:11:03 -494.592415 0.000001 BFGS: 219 19:11:03 -494.592422 0.000001 BFGS: 220 19:11:04 -494.592414 0.000001 BFGS: 221 19:11:04 -494.592416 0.000001 BFGS: 222 19:11:04 -494.592414 0.000001 BFGS: 223 19:11:04 -494.592424 0.000001 BFGS: 224 19:11:04 -494.592414 0.000001 BFGS: 225 19:11:05 -494.592414 0.000001 BFGS: 226 19:11:05 -494.592424 0.000001 BFGS: 227 19:11:06 -494.592414 0.000001 BFGS: 228 19:11:06 -494.592414 0.000001 BFGS: 229 19:11:06 -494.592587 0.000431 BFGS: 230 19:11:06 -494.592425 0.000001 BFGS: 231 19:11:07 -494.592422 0.000001 BFGS: 232 19:11:07 -494.592391 0.000285 BFGS: 233 19:11:08 -494.592417 0.000002 BFGS: 234 19:11:08 -494.592414 0.000001 BFGS: 235 19:11:08 -494.592413 0.000001 BFGS: 236 19:11:09 -494.592425 0.000001 BFGS: 237 19:11:09 -494.592410 0.000001 BFGS: 238 19:11:09 -494.592417 0.000002 BFGS: 239 19:11:10 -494.592422 0.000001 BFGS: 240 19:11:10 -494.592423 0.000001 BFGS: 241 19:11:10 -494.592377 0.000285 BFGS: 242 19:11:11 -494.592419 0.000001 BFGS: 243 19:11:11 -494.592413 0.000001 BFGS: 244 19:11:11 -494.592414 0.000001 BFGS: 245 19:11:12 -494.592411 0.000001 BFGS: 246 19:11:12 -494.592419 0.000001 BFGS: 247 19:11:13 -494.592418 0.000001 BFGS: 248 19:11:13 -494.592418 0.000001 BFGS: 249 19:11:13 -494.592395 0.000285 BFGS: 250 19:11:14 -494.592386 0.000285 BFGS: 251 19:11:14 -494.592423 0.000002 BFGS: 252 19:11:14 -494.592418 0.000001 BFGS: 253 19:11:14 -494.592428 0.000001 BFGS: 254 19:11:15 -494.592419 0.000001 BFGS: 255 19:11:15 -494.592421 0.000001 BFGS: 256 19:11:15 -494.592418 0.000001 BFGS: 257 19:11:16 -494.592427 0.000001 BFGS: 258 19:11:16 -494.592419 0.000001 BFGS: 259 19:11:17 -494.592421 0.000001 BFGS: 260 19:11:17 -494.592418 0.000001 BFGS: 261 19:11:18 -494.592428 0.000001 BFGS: 262 19:11:19 -494.592385 0.000285 BFGS: 263 19:11:19 -494.592421 0.000001 BFGS: 264 19:11:19 -494.592418 0.000001 BFGS: 265 19:11:20 -494.592427 0.000001 BFGS: 266 19:11:20 -494.592419 0.000001 BFGS: 267 19:11:20 -494.592421 0.000001 BFGS: 268 19:11:21 -494.592418 0.000001 BFGS: 269 19:11:21 -494.592428 0.000001 BFGS: 270 19:11:21 -494.592590 0.000432 BFGS: 271 19:11:22 -494.592427 0.000001 BFGS: 272 19:11:22 -494.592428 0.000001 BFGS: 273 19:11:22 -494.592428 0.000001 BFGS: 274 19:11:23 -494.592387 0.000285 BFGS: 275 19:11:23 -494.592419 0.000001 BFGS: 276 19:11:23 -494.592419 0.000001 BFGS: 277 19:11:24 -494.592427 0.000001 BFGS: 278 19:11:24 -494.592421 0.000001 BFGS: 279 19:11:24 -494.592419 0.000001 BFGS: 280 19:11:25 -494.592419 0.000001 BFGS: 281 19:11:25 -494.592419 0.000001 BFGS: 282 19:11:25 -494.592419 0.000001 BFGS: 283 19:11:26 -494.592427 0.000001 BFGS: 284 19:11:26 -494.592422 0.000001 BFGS: 285 19:11:26 -494.592419 0.000001 BFGS: 286 19:11:27 -494.592419 0.000001 BFGS: 287 19:11:27 -494.592419 0.000001 BFGS: 288 19:11:27 -494.592427 0.000001 BFGS: 289 19:11:27 -494.592422 0.000001 BFGS: 290 19:11:28 -494.592420 0.000001 BFGS: 291 19:11:28 -494.592419 0.000001 BFGS: 292 19:11:28 -494.592427 0.000001 BFGS: 293 19:11:28 -494.592420 0.000001 BFGS: 294 19:11:29 -494.592419 0.000001 BFGS: 295 19:11:29 -494.592419 0.000001 BFGS: 296 19:11:29 -494.592419 0.000001 BFGS: 297 19:11:30 -494.592419 0.000001 BFGS: 298 19:11:30 -494.592427 0.000001 BFGS: 299 19:11:30 -494.592422 0.000001 BFGS: 300 19:11:31 -494.592419 0.000001 BFGS: 301 19:11:31 -494.592419 0.000001 BFGS: 302 19:11:31 -494.592419 0.000001 BFGS: 303 19:11:32 -494.592427 0.000001 BFGS: 304 19:11:32 -494.592421 0.000001 BFGS: 305 19:11:32 -494.592591 0.000432 BFGS: 306 19:11:33 -494.592428 0.000001 BFGS: 307 19:11:33 -494.592428 0.000001 BFGS: 308 19:11:33 -494.592419 0.000001 BFGS: 309 19:11:33 -494.592419 0.000001 BFGS: 310 19:11:34 -494.592419 0.000001 BFGS: 311 19:11:34 -494.592419 0.000001 BFGS: 312 19:11:34 -494.592599 0.000433 BFGS: 313 19:11:35 -494.592428 0.000001 BFGS: 314 19:11:36 -494.592591 0.000431 BFGS: 315 19:11:36 -494.592427 0.000001 BFGS: 316 19:11:38 -494.592428 0.000001 BFGS: 317 19:11:39 -494.592420 0.000001 BFGS: 318 19:11:39 -494.592419 0.000001 BFGS: 319 19:11:40 -494.592428 0.000001 BFGS: 320 19:11:41 -494.592421 0.000001 BFGS: 321 19:11:41 -494.592418 0.000001 BFGS: 322 19:11:42 -494.592419 0.000001 BFGS: 323 19:11:43 -494.592419 0.000001 BFGS: 324 19:11:44 -494.592427 0.000001 BFGS: 325 19:11:45 -494.592421 0.000001 BFGS: 326 19:11:45 -494.592420 0.000001 BFGS: 327 19:11:46 -494.592419 0.000001 BFGS: 328 19:11:47 -494.592599 0.000433 BFGS: 329 19:11:48 -494.592428 0.000001 BFGS: 330 19:11:48 -494.592419 0.000001 BFGS: 331 19:11:49 -494.592419 0.000001 BFGS: 332 19:11:49 -494.592427 0.000001 BFGS: 333 19:11:50 -494.592420 0.000001 BFGS: 334 19:11:50 -494.592419 0.000001 BFGS: 335 19:11:52 -494.592420 0.000001 BFGS: 336 19:11:53 -494.592427 0.000001 BFGS: 337 19:11:54 -494.592421 0.000001 BFGS: 338 19:11:55 -494.592387 0.000285 BFGS: 339 19:11:55 -494.592419 0.000001 BFGS: 340 19:11:56 -494.592427 0.000001 BFGS: 341 19:11:56 -494.592420 0.000001 BFGS: 342 19:11:57 -494.592419 0.000001 BFGS: 343 19:11:57 -494.592419 0.000001 BFGS: 344 19:11:58 -494.592419 0.000001 BFGS: 345 19:11:59 -494.592427 0.000001 BFGS: 346 19:11:59 -494.592591 0.000432 BFGS: 347 19:12:00 -494.592428 0.000001 BFGS: 348 19:12:00 -494.592428 0.000001 BFGS: 349 19:12:01 -494.592419 0.000001 BFGS: 350 19:12:02 -494.592590 0.000431 BFGS: 351 19:12:03 -494.592428 0.000001 BFGS: 352 19:12:04 -494.592428 0.000001 BFGS: 353 19:12:05 -494.592420 0.000001 BFGS: 354 19:12:06 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9910 20:09:23 -494.592417 0.000001 BFGS: 9911 20:09:24 -494.592418 0.000001 BFGS: 9912 20:09:24 -494.592424 0.000001 BFGS: 9913 20:09:25 -494.592417 0.000001 BFGS: 9914 20:09:25 -494.592418 0.000001 BFGS: 9915 20:09:26 -494.592596 0.000433 BFGS: 9916 20:09:26 -494.592425 0.000001 BFGS: 9917 20:09:26 -494.592423 0.000001 BFGS: 9918 20:09:26 -494.592587 0.000431 BFGS: 9919 20:09:27 -494.592423 0.000001 BFGS: 9920 20:09:27 -494.592596 0.000433 BFGS: 9921 20:09:27 -494.592423 0.000001 BFGS: 9922 20:09:27 -494.592391 0.000285 BFGS: 9923 20:09:27 -494.592415 0.000001 BFGS: 9924 20:09:27 -494.592392 0.000285 BFGS: 9925 20:09:27 -494.592417 0.000001 BFGS: 9926 20:09:27 -494.592425 0.000001 BFGS: 9927 20:09:27 -494.592417 0.000001 BFGS: 9928 20:09:27 -494.592423 0.000001 BFGS: 9929 20:09:27 -494.592417 0.000001 BFGS: 9930 20:09:27 -494.592384 0.000285 BFGS: 9931 20:09:27 -494.592394 0.000285 BFGS: 9932 20:09:27 -494.592415 0.000001 BFGS: 9933 20:09:28 -494.592426 0.000001 BFGS: 9934 20:09:28 -494.592415 0.000001 BFGS: 9935 20:09:28 -494.592418 0.000001 BFGS: 9936 20:09:28 -494.592423 0.000001 BFGS: 9937 20:09:28 -494.592418 0.000001 BFGS: 9938 20:09:28 -494.592417 0.000001 BFGS: 9939 20:09:28 -494.592424 0.000001 BFGS: 9940 20:09:28 -494.592417 0.000001 BFGS: 9941 20:09:28 -494.592418 0.000001 BFGS: 9942 20:09:28 -494.592391 0.000285 BFGS: 9943 20:09:28 -494.592415 0.000001 BFGS: 9944 20:09:28 -494.592415 0.000001 BFGS: 9945 20:09:28 -494.592426 0.000001 BFGS: 9946 20:09:28 -494.592417 0.000001 BFGS: 9947 20:09:28 -494.592416 0.000001 BFGS: 9948 20:09:28 -494.592418 0.000001 BFGS: 9949 20:09:28 -494.592425 0.000001 BFGS: 9950 20:09:28 -494.592417 0.000001 BFGS: 9951 20:09:28 -494.592416 0.000001 BFGS: 9952 20:09:28 -494.592426 0.000001 BFGS: 9953 20:09:29 -494.592417 0.000001 BFGS: 9954 20:09:29 -494.592416 0.000001 BFGS: 9955 20:09:29 -494.592426 0.000001 BFGS: 9956 20:09:29 -494.592417 0.000001 BFGS: 9957 20:09:29 -494.592416 0.000001 BFGS: 9958 20:09:29 -494.592394 0.000285 BFGS: 9959 20:09:29 -494.592417 0.000001 BFGS: 9960 20:09:29 -494.592416 0.000001 BFGS: 9961 20:09:29 -494.592425 0.000001 BFGS: 9962 20:09:29 -494.592418 0.000001 BFGS: 9963 20:09:29 -494.592416 0.000001 BFGS: 9964 20:09:29 -494.592385 0.000285 BFGS: 9965 20:09:29 -494.592425 0.000001 BFGS: 9966 20:09:29 -494.592418 0.000001 BFGS: 9967 20:09:29 -494.592383 0.000285 BFGS: 9968 20:09:29 -494.592424 0.000001 BFGS: 9969 20:09:29 -494.592415 0.000001 BFGS: 9970 20:09:30 -494.592418 0.000001 BFGS: 9971 20:09:30 -494.592416 0.000001 BFGS: 9972 20:09:31 -494.592426 0.000001 BFGS: 9973 20:09:31 -494.592418 0.000001 BFGS: 9974 20:09:31 -494.592383 0.000285 BFGS: 9975 20:09:31 -494.592383 0.000285 BFGS: 9976 20:09:31 -494.592424 0.000001 BFGS: 9977 20:09:31 -494.592417 0.000001 BFGS: 9978 20:09:32 -494.592416 0.000001 BFGS: 9979 20:09:32 -494.592392 0.000285 BFGS: 9980 20:09:32 -494.592382 0.000285 BFGS: 9981 20:09:33 -494.592418 0.000001 BFGS: 9982 20:09:33 -494.592416 0.000001 BFGS: 9983 20:09:33 -494.592425 0.000001 BFGS: 9984 20:09:34 -494.592415 0.000001 BFGS: 9985 20:09:34 -494.592418 0.000001 BFGS: 9986 20:09:34 -494.592424 0.000001 BFGS: 9987 20:09:35 -494.592418 0.000001 BFGS: 9988 20:09:35 -494.592418 0.000001 BFGS: 9989 20:09:35 -494.592416 0.000001 BFGS: 9990 20:09:35 -494.592427 0.000001 BFGS: 9991 20:09:36 -494.592416 0.000002 BFGS: 9992 20:09:36 -494.592418 0.000001 BFGS: 9993 20:09:37 -494.592596 0.000433 BFGS: 9994 20:09:37 -494.592425 0.000001 BFGS: 9995 20:09:37 -494.592391 0.000285 BFGS: 9996 20:09:38 -494.592415 0.000001 BFGS: 9997 20:09:38 -494.592415 0.000001 BFGS: 9998 20:09:39 -494.592418 0.000001 BFGS: 9999 20:09:39 -494.592598 0.000432 BFGS: 10000 20:09:39 -494.592423 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2227297447649917e-06 eV/Angstrom Maximum stress component: 2.350998289177974e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.16505613e-01 4.33190622e-01] [0.00000000e+00 8.83494387e-01 9.33190622e-01] [0.00000000e+00 1.16505613e-01 6.68093779e-02] [0.00000000e+00 8.83494387e-01 5.66809378e-01] [5.00000000e-01 6.16505613e-01 4.33190622e-01] [5.00000000e-01 3.83494387e-01 9.33190622e-01] [5.00000000e-01 6.16505613e-01 6.68093779e-02] [5.00000000e-01 3.83494387e-01 5.66809378e-01] [2.81720160e-37 2.81193335e-01 2.50000000e-01] [3.93639222e-37 7.18806665e-01 7.50000000e-01] [5.00000000e-01 7.81193335e-01 2.50000000e-01] [5.00000000e-01 2.18806665e-01 7.50000000e-01] [0.00000000e+00 6.07010718e-02 8.84374955e-01] [0.00000000e+00 9.39298928e-01 3.84374955e-01] [0.00000000e+00 6.07010718e-02 6.15625045e-01] [2.35344851e-37 9.39298928e-01 1.15625045e-01] [5.00000000e-01 5.60701072e-01 8.84374955e-01] [5.00000000e-01 4.39298928e-01 3.84374955e-01] [5.00000000e-01 5.60701072e-01 6.15625045e-01] [5.00000000e-01 4.39298928e-01 1.15625045e-01] [0.00000000e+00 3.27507859e-01 9.02189927e-01] [1.34239831e-36 6.72492141e-01 4.02189927e-01] [0.00000000e+00 3.27507859e-01 5.97810073e-01] [1.15510691e-36 6.72492141e-01 9.78100729e-02] [5.00000000e-01 8.27507859e-01 9.02189927e-01] [5.00000000e-01 1.72492141e-01 4.02189927e-01] [5.00000000e-01 8.27507859e-01 5.97810073e-01] [5.00000000e-01 1.72492141e-01 9.78100729e-02] [2.44462446e-37 8.16945228e-01 2.50000000e-01] [2.84668364e-37 1.83054772e-01 7.50000000e-01] [5.00000000e-01 3.16945228e-01 2.50000000e-01] [5.00000000e-01 6.83054772e-01 7.50000000e-01]] cellpar = Cell([[3.271743851147371, -1.168065272685402e-36, 0.0], [-5.119266443570313e-36, 9.569828835995526, 0.0], [0.0, 0.0, 9.471662838836222]]) forces = [[-1.07122711e-43 2.00252521e-07 6.48485252e-07] [ 1.07122711e-43 -2.00252521e-07 6.48485252e-07] [-1.07122711e-43 2.00252521e-07 -6.48485252e-07] [ 1.07122711e-43 -2.00252521e-07 -6.48485252e-07] [-1.07122711e-43 2.00252521e-07 6.48485252e-07] [ 1.07122711e-43 -2.00252521e-07 6.48485252e-07] [-1.07122711e-43 2.00252521e-07 -6.48485252e-07] [ 1.07122711e-43 -2.00252521e-07 -6.48485252e-07] [ 2.38390464e-43 -4.45641179e-07 0.00000000e+00] [-2.38390464e-43 4.45641179e-07 0.00000000e+00] [ 2.38390464e-43 -4.45641179e-07 0.00000000e+00] [-2.38390464e-43 4.45641179e-07 0.00000000e+00] [-1.52279757e-43 2.84667975e-07 -6.82997818e-07] [ 1.52279757e-43 -2.84667975e-07 -6.82997818e-07] [-1.52279757e-43 2.84667975e-07 6.82997818e-07] [ 1.52279757e-43 -2.84667975e-07 6.82997818e-07] [-1.52279757e-43 2.84667975e-07 -6.82997818e-07] [ 1.52279757e-43 -2.84667975e-07 -6.82997818e-07] [-1.52279757e-43 2.84667975e-07 6.82997818e-07] [ 1.52279757e-43 -2.84667975e-07 6.82997818e-07] [-8.69991319e-44 1.62634004e-07 -1.22272974e-06] [ 8.69991319e-44 -1.62634004e-07 -1.22272974e-06] [-8.69991319e-44 1.62634004e-07 1.22272974e-06] [ 8.69991319e-44 -1.62634004e-07 1.22272974e-06] [-8.69991319e-44 1.62634004e-07 -1.22272974e-06] [ 8.69991319e-44 -1.62634004e-07 -1.22272974e-06] [-8.69991319e-44 1.62634004e-07 1.22272974e-06] [ 8.69991319e-44 -1.62634004e-07 1.22272974e-06] [ 5.26275653e-44 -9.83806561e-08 -2.50712828e-22] [-5.26275653e-44 9.83806561e-08 2.50712828e-22] [ 5.26275653e-44 -9.83806561e-08 0.00000000e+00] [-5.26275653e-44 9.83806561e-08 0.00000000e+00]] stress = [-9.67141487e-09 2.35099829e-08 1.37829012e-09 0.00000000e+00 0.00000000e+00 -1.12771963e-43] energy per atom = -15.456013229151647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0