element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 16:54:13 -2473.696581 9.2593 BFGS: 1 16:54:14 -2495.086304 6.6544 BFGS: 2 16:54:15 -2509.140596 4.2801 BFGS: 3 16:54:16 -2517.516097 2.1920 BFGS: 4 16:54:17 -2521.776036 0.9901 BFGS: 5 16:54:18 -2523.089614 0.6905 BFGS: 6 16:54:19 -2523.393209 0.5721 BFGS: 7 16:54:20 -2523.471630 0.5537 BFGS: 8 16:54:20 -2523.498202 0.5643 BFGS: 9 16:54:21 -2523.543212 0.5786 BFGS: 10 16:54:22 -2523.618591 0.5873 BFGS: 11 16:54:23 -2523.683731 0.5901 BFGS: 12 16:54:24 -2523.751981 0.5900 BFGS: 13 16:54:24 -2523.822436 0.5883 BFGS: 14 16:54:25 -2523.895048 0.5855 BFGS: 15 16:54:26 -2524.001675 0.5823 BFGS: 16 16:54:27 -2524.075274 0.5780 BFGS: 17 16:54:28 -2524.150066 0.5733 BFGS: 18 16:54:29 -2524.225647 0.5681 BFGS: 19 16:54:30 -2524.301811 0.5626 BFGS: 20 16:54:31 -2524.390499 0.5571 BFGS: 21 16:54:32 -2524.483311 0.5513 BFGS: 22 16:54:34 -2524.575340 0.5453 BFGS: 23 16:54:35 -2524.650352 0.5389 BFGS: 24 16:54:35 -2524.726020 0.5324 BFGS: 25 16:54:37 -2524.799834 0.5257 BFGS: 26 16:54:38 -2524.871469 0.5188 BFGS: 27 16:54:39 -2524.946522 0.5119 BFGS: 28 16:54:39 -2525.018537 0.5048 BFGS: 29 16:54:40 -2525.089699 0.4976 BFGS: 30 16:54:41 -2525.158417 0.4903 BFGS: 31 16:54:43 -2525.229936 0.4831 BFGS: 32 16:54:44 -2525.297086 0.4756 BFGS: 33 16:54:45 -2525.366146 0.4682 BFGS: 34 16:54:46 -2525.433296 0.4607 BFGS: 35 16:54:47 -2525.500018 0.4531 BFGS: 36 16:54:49 -2525.563833 0.4454 BFGS: 37 16:54:50 -2525.628100 0.4377 BFGS: 38 16:54:51 -2525.703820 0.4301 BFGS: 39 16:54:52 -2525.764761 0.4223 BFGS: 40 16:54:54 -2525.826193 0.4144 BFGS: 41 16:54:55 -2525.884774 0.4065 BFGS: 42 16:54:57 -2525.944540 0.3985 BFGS: 43 16:54:58 -2526.001156 0.3905 BFGS: 44 16:54:59 -2526.056833 0.3824 BFGS: 45 16:55:00 -2526.112822 0.3743 BFGS: 46 16:55:01 -2526.166604 0.3661 BFGS: 47 16:55:02 -2526.216956 0.3579 BFGS: 48 16:55:03 -2526.287098 0.3499 BFGS: 49 16:55:04 -2526.337096 0.3415 BFGS: 50 16:55:05 -2526.384758 0.3331 BFGS: 51 16:55:05 -2526.433892 0.3248 BFGS: 52 16:55:06 -2526.508957 0.3167 BFGS: 53 16:55:08 -2526.556402 0.3082 BFGS: 54 16:55:09 -2526.600449 0.2997 BFGS: 55 16:55:10 -2526.643718 0.2911 BFGS: 56 16:55:11 -2526.715642 0.2829 BFGS: 57 16:55:12 -2526.769386 0.2744 BFGS: 58 16:55:13 -2526.808668 0.2656 BFGS: 59 16:55:13 -2526.847329 0.2569 BFGS: 60 16:55:14 -2526.899409 0.2482 BFGS: 61 16:55:15 -2526.936269 0.2393 BFGS: 62 16:55:16 -2526.970965 0.2304 BFGS: 63 16:55:17 -2527.030546 0.2219 BFGS: 64 16:55:18 -2527.062263 0.2128 BFGS: 65 16:55:19 -2527.093188 0.2038 BFGS: 66 16:55:20 -2527.121541 0.1946 BFGS: 67 16:55:21 -2527.149840 0.1855 BFGS: 68 16:55:22 -2527.176465 0.1763 BFGS: 69 16:55:23 -2527.228398 0.1674 BFGS: 70 16:55:23 -2527.251714 0.1580 BFGS: 71 16:55:24 -2527.288100 0.1488 BFGS: 72 16:55:26 -2527.338778 0.1399 BFGS: 73 16:55:27 -2527.359317 0.1304 BFGS: 74 16:55:28 -2527.377305 0.1209 BFGS: 75 16:55:29 -2527.395503 0.1114 BFGS: 76 16:55:30 -2527.426815 0.1019 BFGS: 77 16:55:31 -2527.441042 0.0923 BFGS: 78 16:55:32 -2527.454501 0.0826 BFGS: 79 16:55:32 -2527.466207 0.0728 BFGS: 80 16:55:33 -2527.475208 0.0635 BFGS: 81 16:55:35 -2527.484941 0.0541 BFGS: 82 16:55:36 -2527.491952 0.0445 BFGS: 83 16:55:37 -2527.526804 0.0347 BFGS: 84 16:55:38 -2527.531446 0.0250 BFGS: 85 16:55:39 -2527.550714 0.0152 BFGS: 86 16:55:40 -2527.568417 0.0052 BFGS: 87 16:55:41 -2527.568502 0.0012 BFGS: 88 16:55:42 -2527.568398 0.0010 BFGS: 89 16:55:43 -2527.568438 0.0001 BFGS: 90 16:55:44 -2527.568396 0.0000 BFGS: 91 16:55:45 -2527.568398 0.0000 BFGS: 92 16:55:46 -2527.568286 0.0000 BFGS: 93 16:55:47 -2527.568437 0.0000 BFGS: 94 16:55:48 -2527.568336 0.0000 BFGS: 95 16:55:49 -2527.568451 0.0001 BFGS: 96 16:55:50 -2527.568411 0.0000 BFGS: 97 16:55:51 -2527.568348 0.0000 BFGS: 98 16:55:52 -2527.568300 0.0000 BFGS: 99 16:55:53 -2527.568487 0.0001 BFGS: 100 16:55:54 -2527.568379 0.0000 BFGS: 101 16:55:55 -2527.568365 0.0000 BFGS: 102 16:55:56 -2527.568392 0.0000 BFGS: 103 16:55:56 -2527.568377 0.0000 BFGS: 104 16:55:57 -2527.568430 0.0000 BFGS: 105 16:55:58 -2527.568385 0.0001 BFGS: 106 16:55:59 -2527.568410 0.0000 BFGS: 107 16:56:00 -2527.568413 0.0000 BFGS: 108 16:56:01 -2527.568399 0.0000 BFGS: 109 16:56:02 -2527.568419 0.0000 BFGS: 110 16:56:03 -2527.568421 0.0000 BFGS: 111 16:56:04 -2527.568423 0.0000 BFGS: 112 16:56:05 -2527.568501 0.0001 BFGS: 113 16:56:07 -2527.568356 0.0000 BFGS: 114 16:56:09 -2527.568517 0.0000 BFGS: 115 16:56:10 -2527.568327 0.0000 BFGS: 116 16:56:12 -2527.568425 0.0000 BFGS: 117 16:56:13 -2527.568295 0.0001 BFGS: 118 16:56:14 -2527.568439 0.0000 BFGS: 119 16:56:16 -2527.568476 0.0000 BFGS: 120 16:56:17 -2527.568486 0.0000 BFGS: 121 16:56:18 -2527.568372 0.0000 BFGS: 122 16:56:19 -2527.568338 0.0000 BFGS: 123 16:56:21 -2527.568508 0.0000 BFGS: 124 16:56:22 -2527.568454 0.0000 BFGS: 125 16:56:24 -2527.568515 0.0001 BFGS: 126 16:56:26 -2527.568421 0.0000 BFGS: 127 16:56:27 -2527.568386 0.0000 BFGS: 128 16:56:27 -2527.568459 0.0000 BFGS: 129 16:56:29 -2527.568418 0.0000 BFGS: 130 16:56:31 -2527.568472 0.0001 BFGS: 131 16:56:33 -2527.568520 0.0000 BFGS: 132 16:56:34 -2527.568324 0.0000 BFGS: 133 16:56:35 -2527.568428 0.0000 BFGS: 134 16:56:36 -2527.568410 0.0000 BFGS: 135 16:56:37 -2527.568420 0.0000 BFGS: 136 16:56:39 -2527.568323 0.0000 BFGS: 137 16:56:40 -2527.568275 0.0000 BFGS: 138 16:56:41 -2527.568432 0.0000 BFGS: 139 16:56:42 -2527.568336 0.0000 BFGS: 140 16:56:42 -2527.568402 0.0000 BFGS: 141 16:56:43 -2527.568470 0.0001 BFGS: 142 16:56:44 -2527.568408 0.0000 BFGS: 143 16:56:44 -2527.568399 0.0000 BFGS: 144 16:56:45 -2527.568398 0.0000 BFGS: 145 16:56:46 -2527.568398 0.0000 BFGS: 146 16:56:47 -2527.568398 0.0000 BFGS: 147 16:56:48 -2527.568404 0.0000 BFGS: 148 16:56:49 -2527.568404 0.0000 BFGS: 149 16:56:50 -2527.568404 0.0000 BFGS: 150 16:56:52 -2527.568404 0.0000 BFGS: 151 16:56:53 -2527.568404 0.0000 BFGS: 152 16:56:55 -2527.568404 0.0000 BFGS: 153 16:56:55 -2527.568404 0.0000 BFGS: 154 16:56:56 -2527.568405 0.0000 BFGS: 155 16:56:57 -2527.568405 0.0000 BFGS: 156 16:56:58 -2527.568405 0.0000 BFGS: 157 16:56:59 -2527.568405 0.0000 BFGS: 158 16:57:00 -2527.568405 0.0000 BFGS: 159 16:57:01 -2527.568405 0.0000 BFGS: 160 16:57:02 -2527.568480 0.0001 BFGS: 161 16:57:03 -2527.568500 0.0000 BFGS: 162 16:57:03 -2527.568448 0.0000 BFGS: 163 16:57:04 -2527.568429 0.0000 BFGS: 164 16:57:06 -2527.568422 0.0000 BFGS: 165 16:57:07 -2527.568422 0.0000 BFGS: 166 16:57:08 -2527.568422 0.0000 BFGS: 167 16:57:09 -2527.568439 0.0000 BFGS: 168 16:57:10 -2527.568440 0.0000 BFGS: 169 16:57:11 -2527.568441 0.0000 BFGS: 170 16:57:13 -2527.568441 0.0000 BFGS: 171 16:57:14 -2527.568441 0.0000 BFGS: 172 16:57:15 -2527.568516 0.0001 BFGS: 173 16:57:17 -2527.568400 0.0000 BFGS: 174 16:57:18 -2527.568390 0.0000 BFGS: 175 16:57:19 -2527.568372 0.0000 BFGS: 176 16:57:20 -2527.568502 0.0001 BFGS: 177 16:57:21 -2527.568570 0.0000 BFGS: 178 16:57:23 -2527.568363 0.0000 BFGS: 179 16:57:24 -2527.568272 0.0000 BFGS: 180 16:57:25 -2527.568367 0.0000 BFGS: 181 16:57:26 -2527.568381 0.0000 BFGS: 182 16:57:27 -2527.568417 0.0000 BFGS: 183 16:57:28 -2527.568433 0.0000 BFGS: 184 16:57:29 -2527.568439 0.0000 BFGS: 185 16:57:30 -2527.568358 0.0000 BFGS: 186 16:57:31 -2527.568352 0.0000 BFGS: 187 16:57:32 -2527.568360 0.0000 BFGS: 188 16:57:33 -2527.568409 0.0000 BFGS: 189 16:57:34 -2527.568423 0.0000 BFGS: 190 16:57:35 -2527.568427 0.0000 BFGS: 191 16:57:36 -2527.568430 0.0000 BFGS: 192 16:57:37 -2527.568414 0.0000 BFGS: 193 16:57:39 -2527.568433 0.0000 BFGS: 194 16:57:41 -2527.568435 0.0000 BFGS: 195 16:57:42 -2527.568459 0.0000 BFGS: 196 16:57:43 -2527.568420 0.0000 BFGS: 197 16:57:44 -2527.568455 0.0000 BFGS: 198 16:57:45 -2527.568496 0.0001 BFGS: 199 16:57:46 -2527.568383 0.0000 BFGS: 200 16:57:47 -2527.568362 0.0000 BFGS: 201 16:57:48 -2527.568368 0.0000 BFGS: 202 16:57:49 -2527.568472 0.0000 BFGS: 203 16:57:50 -2527.568306 0.0000 BFGS: 204 16:57:51 -2527.568350 0.0000 BFGS: 205 16:57:52 -2527.568424 0.0000 BFGS: 206 16:57:54 -2527.568349 0.0000 BFGS: 207 16:57:55 -2527.568349 0.0000 BFGS: 208 16:57:56 -2527.568345 0.0000 BFGS: 209 16:57:57 -2527.568346 0.0000 BFGS: 210 16:57:58 -2527.568346 0.0000 BFGS: 211 16:57:59 -2527.568347 0.0000 BFGS: 212 16:58:00 -2527.568419 0.0000 BFGS: 213 16:58:03 -2527.568348 0.0000 BFGS: 214 16:58:04 -2527.568346 0.0000 BFGS: 215 16:58:05 -2527.568347 0.0000 BFGS: 216 16:58:06 -2527.568347 0.0000 BFGS: 217 16:58:07 -2527.568347 0.0000 BFGS: 218 16:58:08 -2527.568348 0.0000 BFGS: 219 16:58:09 -2527.568348 0.0000 BFGS: 220 16:58:10 -2527.568349 0.0000 BFGS: 221 16:58:11 -2527.568349 0.0000 BFGS: 222 16:58:12 -2527.568350 0.0000 BFGS: 223 16:58:14 -2527.568350 0.0000 BFGS: 224 16:58:15 -2527.568351 0.0000 BFGS: 225 16:58:17 -2527.568352 0.0000 BFGS: 226 16:58:17 -2527.568352 0.0000 BFGS: 227 16:58:18 -2527.568357 0.0000 BFGS: 228 16:58:19 -2527.568358 0.0000 BFGS: 229 16:58:20 -2527.568431 0.0000 BFGS: 230 16:58:21 -2527.568425 0.0000 BFGS: 231 16:58:23 -2527.568351 0.0000 BFGS: 232 16:58:24 -2527.568350 0.0000 BFGS: 233 16:58:26 -2527.568351 0.0000 BFGS: 234 16:58:27 -2527.568351 0.0000 BFGS: 235 16:58:28 -2527.568352 0.0000 BFGS: 236 16:58:29 -2527.568424 0.0000 BFGS: 237 16:58:30 -2527.568351 0.0000 BFGS: 238 16:58:31 -2527.568351 0.0000 BFGS: 239 16:58:32 -2527.568351 0.0000 BFGS: 240 16:58:33 -2527.568352 0.0000 BFGS: 241 16:58:34 -2527.568352 0.0000 BFGS: 242 16:58:35 -2527.568353 0.0000 BFGS: 243 16:58:37 -2527.568358 0.0000 BFGS: 244 16:58:38 -2527.568358 0.0000 BFGS: 245 16:58:39 -2527.568359 0.0000 BFGS: 246 16:58:41 -2527.568360 0.0000 BFGS: 247 16:58:42 -2527.568361 0.0000 BFGS: 248 16:58:43 -2527.568361 0.0000 BFGS: 249 16:58:45 -2527.568361 0.0000 BFGS: 250 16:58:46 -2527.568362 0.0000 BFGS: 251 16:58:48 -2527.568371 0.0000 BFGS: 252 16:58:49 -2527.568443 0.0000 BFGS: 253 16:58:51 -2527.568359 0.0000 BFGS: 254 16:58:53 -2527.568361 0.0000 BFGS: 255 16:58:54 -2527.568361 0.0000 BFGS: 256 16:58:55 -2527.568371 0.0000 BFGS: 257 16:58:56 -2527.568369 0.0000 BFGS: 258 16:58:57 -2527.568359 0.0000 BFGS: 259 16:58:58 -2527.568371 0.0000 BFGS: 260 16:58:59 -2527.568355 0.0000 BFGS: 261 16:59:00 -2527.568371 0.0000 BFGS: 262 16:59:01 -2527.568432 0.0000 BFGS: 263 16:59:02 -2527.568369 0.0000 BFGS: 264 16:59:04 -2527.568359 0.0000 BFGS: 265 16:59:05 -2527.568356 0.0000 BFGS: 266 16:59:06 -2527.568370 0.0000 BFGS: 267 16:59:08 -2527.568359 0.0000 BFGS: 268 16:59:09 -2527.568445 0.0000 BFGS: 269 16:59:11 -2527.568360 0.0000 BFGS: 270 16:59:11 -2527.568370 0.0000 BFGS: 271 16:59:12 -2527.568355 0.0000 BFGS: 272 16:59:13 -2527.568371 0.0000 BFGS: 273 16:59:14 -2527.568359 0.0000 BFGS: 274 16:59:14 -2527.568341 0.0000 BFGS: 275 16:59:14 -2527.568433 0.0000 BFGS: 276 16:59:15 -2527.568358 0.0000 BFGS: 277 16:59:16 -2527.568371 0.0000 BFGS: 278 16:59:18 -2527.568359 0.0000 BFGS: 279 16:59:18 -2527.568360 0.0000 BFGS: 280 16:59:19 -2527.568359 0.0000 BFGS: 281 16:59:21 -2527.568363 0.0000 BFGS: 282 16:59:22 -2527.568358 0.0000 BFGS: 283 16:59:24 -2527.568358 0.0000 BFGS: 284 16:59:25 -2527.568358 0.0000 BFGS: 285 16:59:26 -2527.568432 0.0000 BFGS: 286 16:59:27 -2527.568360 0.0000 BFGS: 287 16:59:30 -2527.568345 0.0000 BFGS: 288 16:59:31 -2527.568361 0.0000 BFGS: 289 16:59:32 -2527.568358 0.0000 BFGS: 290 16:59:34 -2527.568432 0.0000 BFGS: 291 16:59:35 -2527.568359 0.0000 BFGS: 292 16:59:36 -2527.568345 0.0000 BFGS: 293 16:59:38 -2527.568361 0.0000 BFGS: 294 16:59:39 -2527.568358 0.0000 BFGS: 295 16:59:40 -2527.568358 0.0000 BFGS: 296 16:59:41 -2527.568359 0.0000 BFGS: 297 16:59:42 -2527.568359 0.0000 BFGS: 298 16:59:43 -2527.568359 0.0000 BFGS: 299 16:59:44 -2527.568359 0.0000 BFGS: 300 16:59:45 -2527.568360 0.0000 BFGS: 301 16:59:46 -2527.568361 0.0000 BFGS: 302 16:59:47 -2527.568360 0.0000 BFGS: 303 16:59:48 -2527.568362 0.0000 BFGS: 304 16:59:49 -2527.568362 0.0000 BFGS: 305 16:59:51 -2527.568362 0.0000 BFGS: 306 16:59:52 -2527.568436 0.0000 BFGS: 307 16:59:52 -2527.568435 0.0000 BFGS: 308 16:59:53 -2527.568435 0.0000 BFGS: 309 16:59:54 -2527.568360 0.0000 BFGS: 310 16:59:55 -2527.568345 0.0000 BFGS: 311 16:59:55 -2527.568361 0.0000 BFGS: 312 16:59:56 -2527.568358 0.0000 BFGS: 313 16:59:57 -2527.568358 0.0000 BFGS: 314 16:59:58 -2527.568359 0.0000 BFGS: 315 16:59:59 -2527.568359 0.0000 BFGS: 316 17:00:00 -2527.568359 0.0000 BFGS: 317 17:00:01 -2527.568432 0.0000 BFGS: 318 17:00:02 -2527.568361 0.0000 BFGS: 319 17:00:03 -2527.568359 0.0000 BFGS: 320 17:00:04 -2527.568359 0.0000 BFGS: 321 17:00:05 -2527.568360 0.0000 BFGS: 322 17:00:06 -2527.568359 0.0000 BFGS: 323 17:00:06 -2527.568359 0.0000 BFGS: 324 17:00:08 -2527.568360 0.0000 BFGS: 325 17:00:09 -2527.568360 0.0000 BFGS: 326 17:00:10 -2527.568361 0.0000 BFGS: 327 17:00:11 -2527.568361 0.0000 BFGS: 328 17:00:12 -2527.568362 0.0000 BFGS: 329 17:00:12 -2527.568362 0.0000 BFGS: 330 17:00:14 -2527.568363 0.0000 BFGS: 331 17:00:15 -2527.568359 0.0000 BFGS: 332 17:00:17 -2527.568360 0.0000 BFGS: 333 17:00:18 -2527.568361 0.0000 BFGS: 334 17:00:19 -2527.568361 0.0000 BFGS: 335 17:00:21 -2527.568361 0.0000 BFGS: 336 17:00:22 -2527.568362 0.0000 BFGS: 337 17:00:22 -2527.568361 0.0000 BFGS: 338 17:00:24 -2527.568362 0.0000 BFGS: 339 17:00:25 -2527.568362 0.0000 BFGS: 340 17:00:26 -2527.568363 0.0000 BFGS: 341 17:00:27 -2527.568433 0.0000 BFGS: 342 17:00:28 -2527.568365 0.0000 BFGS: 343 17:00:28 -2527.568362 0.0000 BFGS: 344 17:00:29 -2527.568362 0.0000 BFGS: 345 17:00:30 -2527.568362 0.0000 BFGS: 346 17:00:31 -2527.568362 0.0000 BFGS: 347 17:00:32 -2527.568363 0.0000 BFGS: 348 17:00:33 -2527.568450 0.0000 BFGS: 349 17:00:34 -2527.568446 0.0000 BFGS: 350 17:00:35 -2527.568445 0.0000 BFGS: 351 17:00:36 -2527.568445 0.0000 BFGS: 352 17:00:37 -2527.568458 0.0000 BFGS: 353 17:00:38 -2527.568459 0.0000 BFGS: 354 17:00:40 -2527.568457 0.0000 BFGS: 355 17:00:41 -2527.568459 0.0000 BFGS: 356 17:00:41 -2527.568464 0.0000 BFGS: 357 17:00:42 -2527.568538 0.0000 BFGS: 358 17:00:44 -2527.568411 0.0000 BFGS: 359 17:00:45 -2527.568452 0.0000 BFGS: 360 17:00:47 -2527.568378 0.0000 BFGS: 361 17:00:48 -2527.568376 0.0000 BFGS: 362 17:00:50 -2527.568376 0.0000 BFGS: 363 17:00:51 -2527.568449 0.0000 BFGS: 364 17:00:52 -2527.568449 0.0000 BFGS: 365 17:00:54 -2527.568376 0.0000 BFGS: 366 17:00:55 -2527.568376 0.0000 BFGS: 367 17:00:56 -2527.568448 0.0000 BFGS: 368 17:00:56 -2527.568376 0.0000 BFGS: 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-2527.568548 0.0000 BFGS: 9961 18:05:50 -2527.568491 0.0000 BFGS: 9962 18:05:51 -2527.568474 0.0000 BFGS: 9963 18:05:51 -2527.568492 0.0000 BFGS: 9964 18:05:51 -2527.568566 0.0000 BFGS: 9965 18:05:51 -2527.568473 0.0000 BFGS: 9966 18:05:51 -2527.568491 0.0000 BFGS: 9967 18:05:51 -2527.568474 0.0000 BFGS: 9968 18:05:51 -2527.568566 0.0000 BFGS: 9969 18:05:51 -2527.568548 0.0000 BFGS: 9970 18:05:51 -2527.568491 0.0000 BFGS: 9971 18:05:51 -2527.568473 0.0000 BFGS: 9972 18:05:51 -2527.568491 0.0000 BFGS: 9973 18:05:52 -2527.568566 0.0000 BFGS: 9974 18:05:52 -2527.568473 0.0000 BFGS: 9975 18:05:52 -2527.568491 0.0000 BFGS: 9976 18:05:52 -2527.568474 0.0000 BFGS: 9977 18:05:52 -2527.568491 0.0000 BFGS: 9978 18:05:52 -2527.568491 0.0000 BFGS: 9979 18:05:52 -2527.568473 0.0000 BFGS: 9980 18:05:52 -2527.568491 0.0000 BFGS: 9981 18:05:52 -2527.568548 0.0000 BFGS: 9982 18:05:52 -2527.568491 0.0000 BFGS: 9983 18:05:52 -2527.568548 0.0000 BFGS: 9984 18:05:52 -2527.568491 0.0000 BFGS: 9985 18:05:53 -2527.568473 0.0000 BFGS: 9986 18:05:53 -2527.568491 0.0000 BFGS: 9987 18:05:53 -2527.568491 0.0000 BFGS: 9988 18:05:53 -2527.568473 0.0000 BFGS: 9989 18:05:53 -2527.568491 0.0000 BFGS: 9990 18:05:53 -2527.568491 0.0000 BFGS: 9991 18:05:53 -2527.568473 0.0000 BFGS: 9992 18:05:53 -2527.568491 0.0000 BFGS: 9993 18:05:53 -2527.568474 0.0000 BFGS: 9994 18:05:53 -2527.568492 0.0000 BFGS: 9995 18:05:53 -2527.568491 0.0000 BFGS: 9996 18:05:54 -2527.568473 0.0000 BFGS: 9997 18:05:54 -2527.568491 0.0000 BFGS: 9998 18:05:54 -2527.568491 0.0000 BFGS: 9999 18:05:54 -2527.568548 0.0000 BFGS: 10000 18:05:54 -2527.568491 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.839594577494979e-06 eV/Angstrom Maximum stress component: 1.8329489855480783e-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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.27244034e-01 2.28416740e-32 3.99575298e-31] [1.72755966e-01 5.00000000e-01 5.00000000e-01] [6.72755966e-01 5.00000000e-01 0.00000000e+00] [3.27244034e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.27244034e-01 1.68489379e-31] [5.00000000e-01 1.72755966e-01 5.00000000e-01] [1.00000000e+00 6.72755966e-01 5.00000000e-01] [5.00000000e-01 3.27244034e-01 1.72158886e-31] [1.00000000e+00 0.00000000e+00 8.27244034e-01] [5.00000000e-01 5.00000000e-01 1.72755966e-01] [5.00000000e-01 0.00000000e+00 6.72755966e-01] [1.00000000e+00 5.00000000e-01 3.27244034e-01] [7.50000000e-01 7.72440337e-02 7.50000000e-01] [2.50000000e-01 4.22755966e-01 2.50000000e-01] [2.50000000e-01 9.22755966e-01 7.50000000e-01] [7.50000000e-01 5.77244034e-01 2.50000000e-01] [5.77244034e-01 2.50000000e-01 7.50000000e-01] [9.22755966e-01 7.50000000e-01 2.50000000e-01] [4.22755966e-01 2.50000000e-01 2.50000000e-01] [7.72440337e-02 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 9.22755966e-01] [2.50000000e-01 7.50000000e-01 5.77244034e-01] [7.50000000e-01 7.50000000e-01 7.72440337e-02] [2.50000000e-01 2.50000000e-01 4.22755966e-01] [8.27244034e-01 5.00000000e-01 5.00000000e-01] [1.72755966e-01 1.38392184e-31 0.00000000e+00] [6.72755966e-01 1.39663650e-31 5.00000000e-01] [3.27244034e-01 5.00000000e-01 2.49560673e-31] [1.00000000e+00 3.27244034e-01 5.00000000e-01] [5.00000000e-01 6.72755966e-01 1.12309146e-31] [1.00000000e+00 1.72755966e-01 3.55304908e-31] [5.00000000e-01 8.27244034e-01 5.00000000e-01] [5.77244034e-01 7.50000000e-01 2.50000000e-01] [9.22755966e-01 2.50000000e-01 7.50000000e-01] [4.22755966e-01 7.50000000e-01 7.50000000e-01] [7.72440337e-02 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 4.22755966e-01] [2.50000000e-01 2.50000000e-01 7.72440337e-02] [7.50000000e-01 2.50000000e-01 5.77244034e-01] [2.50000000e-01 7.50000000e-01 9.22755966e-01] [5.00000000e-01 0.00000000e+00 3.27244034e-01] [1.00000000e+00 5.00000000e-01 6.72755966e-01] [1.00000000e+00 9.77081013e-32 1.72755966e-01] [5.00000000e-01 5.00000000e-01 8.27244034e-01] [2.50000000e-01 7.72440337e-02 2.50000000e-01] [7.50000000e-01 4.22755966e-01 7.50000000e-01] [7.50000000e-01 9.22755966e-01 2.50000000e-01] [2.50000000e-01 5.77244034e-01 7.50000000e-01] [1.25000000e-01 7.95850818e-01 4.54149182e-01] [8.75000000e-01 7.04149182e-01 9.54149182e-01] [3.75000000e-01 2.95850818e-01 5.45850818e-01] [6.25000000e-01 2.04149182e-01 4.58508184e-02] [4.54149182e-01 1.25000000e-01 7.95850818e-01] [9.54149182e-01 8.75000000e-01 7.04149182e-01] [5.45850818e-01 3.75000000e-01 2.95850818e-01] [4.58508184e-02 6.25000000e-01 2.04149182e-01] [7.95850818e-01 4.54149182e-01 1.25000000e-01] [7.04149182e-01 9.54149182e-01 8.75000000e-01] [2.95850818e-01 5.45850818e-01 3.75000000e-01] [2.04149182e-01 4.58508184e-02 6.25000000e-01] [1.25000000e-01 2.95850818e-01 9.54149182e-01] [8.75000000e-01 2.04149182e-01 4.54149182e-01] [3.75000000e-01 7.95850818e-01 4.58508184e-02] [6.25000000e-01 7.04149182e-01 5.45850818e-01] [4.54149182e-01 6.25000000e-01 2.95850818e-01] [9.54149182e-01 3.75000000e-01 2.04149182e-01] [5.45850818e-01 8.75000000e-01 7.95850818e-01] [4.58508184e-02 1.25000000e-01 7.04149182e-01] [7.95850818e-01 9.54149182e-01 6.25000000e-01] [7.04149182e-01 4.54149182e-01 3.75000000e-01] [2.95850818e-01 4.58508184e-02 8.75000000e-01] [2.04149182e-01 5.45850818e-01 1.25000000e-01] [6.25000000e-01 7.95850818e-01 9.54149182e-01] [3.75000000e-01 7.04149182e-01 4.54149182e-01] [8.75000000e-01 2.95850818e-01 4.58508184e-02] [1.25000000e-01 2.04149182e-01 5.45850818e-01] [9.54149182e-01 1.25000000e-01 2.95850818e-01] [4.54149182e-01 8.75000000e-01 2.04149182e-01] [4.58508184e-02 3.75000000e-01 7.95850818e-01] [5.45850818e-01 6.25000000e-01 7.04149182e-01] [2.95850818e-01 4.54149182e-01 6.25000000e-01] [2.04149182e-01 9.54149182e-01 3.75000000e-01] [7.95850818e-01 5.45850818e-01 8.75000000e-01] [7.04149182e-01 4.58508184e-02 1.25000000e-01] [6.25000000e-01 2.95850818e-01 4.54149182e-01] [3.75000000e-01 2.04149182e-01 9.54149182e-01] [8.75000000e-01 7.95850818e-01 5.45850818e-01] [1.25000000e-01 7.04149182e-01 4.58508184e-02] [9.54149182e-01 6.25000000e-01 7.95850818e-01] [4.54149182e-01 3.75000000e-01 7.04149182e-01] [4.58508184e-02 8.75000000e-01 2.95850818e-01] [5.45850818e-01 1.25000000e-01 2.04149182e-01] [2.95850818e-01 9.54149182e-01 1.25000000e-01] [2.04149182e-01 4.54149182e-01 8.75000000e-01] [7.95850818e-01 4.58508184e-02 3.75000000e-01] [7.04149182e-01 5.45850818e-01 6.25000000e-01] [1.25000000e-01 9.96704176e-01 2.53295824e-01] [8.75000000e-01 5.03295824e-01 7.53295824e-01] [3.75000000e-01 4.96704176e-01 7.46704176e-01] [6.25000000e-01 3.29582354e-03 2.46704176e-01] [2.53295824e-01 1.25000000e-01 9.96704176e-01] [7.53295824e-01 8.75000000e-01 5.03295824e-01] [7.46704176e-01 3.75000000e-01 4.96704176e-01] [2.46704176e-01 6.25000000e-01 3.29582354e-03] [9.96704176e-01 2.53295824e-01 1.25000000e-01] [5.03295824e-01 7.53295824e-01 8.75000000e-01] [4.96704176e-01 7.46704176e-01 3.75000000e-01] [3.29582354e-03 2.46704176e-01 6.25000000e-01] [1.25000000e-01 4.96704176e-01 7.53295824e-01] [8.75000000e-01 3.29582354e-03 2.53295824e-01] [3.75000000e-01 9.96704176e-01 2.46704176e-01] [6.25000000e-01 5.03295824e-01 7.46704176e-01] [2.53295824e-01 6.25000000e-01 4.96704176e-01] [7.53295824e-01 3.75000000e-01 3.29582354e-03] [7.46704176e-01 8.75000000e-01 9.96704176e-01] [2.46704176e-01 1.25000000e-01 5.03295824e-01] [9.96704176e-01 7.53295824e-01 6.25000000e-01] [5.03295824e-01 2.53295824e-01 3.75000000e-01] [4.96704176e-01 2.46704176e-01 8.75000000e-01] [3.29582354e-03 7.46704176e-01 1.25000000e-01] [6.25000000e-01 9.96704176e-01 7.53295824e-01] [3.75000000e-01 5.03295824e-01 2.53295824e-01] [8.75000000e-01 4.96704176e-01 2.46704176e-01] [1.25000000e-01 3.29582354e-03 7.46704176e-01] [7.53295824e-01 1.25000000e-01 4.96704176e-01] [2.53295824e-01 8.75000000e-01 3.29582354e-03] [2.46704176e-01 3.75000000e-01 9.96704176e-01] [7.46704176e-01 6.25000000e-01 5.03295824e-01] [4.96704176e-01 2.53295824e-01 6.25000000e-01] [3.29582354e-03 7.53295824e-01 3.75000000e-01] [9.96704176e-01 7.46704176e-01 8.75000000e-01] [5.03295824e-01 2.46704176e-01 1.25000000e-01] [6.25000000e-01 4.96704176e-01 2.53295824e-01] [3.75000000e-01 3.29582354e-03 7.53295824e-01] [8.75000000e-01 9.96704176e-01 7.46704176e-01] [1.25000000e-01 5.03295824e-01 2.46704176e-01] [7.53295824e-01 6.25000000e-01 9.96704176e-01] [2.53295824e-01 3.75000000e-01 5.03295824e-01] [2.46704176e-01 8.75000000e-01 4.96704176e-01] [7.46704176e-01 1.25000000e-01 3.29582354e-03] [4.96704176e-01 7.53295824e-01 1.25000000e-01] [3.29582354e-03 2.53295824e-01 8.75000000e-01] [9.96704176e-01 2.46704176e-01 3.75000000e-01] [5.03295824e-01 7.46704176e-01 6.25000000e-01]] cellpar = Cell([[11.257970145487988, 1.5253540548735423e-32, -2.8141751087432995e-32], [1.2002595593711076e-32, 11.257970145487988, 1.7354525203390364e-18], [2.845240886591779e-32, 1.7354525203390106e-18, 11.257970145487988]]) forces = [[-7.41458247e-08 4.44048626e-30 2.22024313e-30] [ 7.41458247e-08 -4.44048626e-30 -5.92064835e-30] [ 7.41458247e-08 -5.18056730e-30 -8.46467693e-30] [-7.41458247e-08 1.48016209e-30 3.33036470e-30] [ 2.96032417e-30 -7.41458247e-08 -1.14268584e-26] [-4.44048626e-30 7.41458247e-08 1.14172374e-26] [-4.07044574e-30 7.41458247e-08 1.14246382e-26] [ 2.22024313e-30 -7.41458247e-08 -1.14283386e-26] [ 2.96032417e-30 -1.14235281e-26 -7.41458247e-08] [-8.88097252e-30 1.14231580e-26 7.41458247e-08] [-8.88097252e-30 1.14268584e-26 7.41458247e-08] [ 1.48016209e-30 -1.14252395e-26 -7.41458247e-08] [-1.70218640e-29 -7.41458247e-08 -1.14322240e-26] [-2.07222692e-29 7.41458247e-08 1.14298188e-26] [ 1.33214588e-29 7.41458247e-08 1.14357394e-26] [ 2.96032417e-30 -7.41458247e-08 -1.14305588e-26] [-7.41458247e-08 2.96032417e-30 -2.51627555e-29] [ 7.41458247e-08 -7.40081043e-31 -2.22024313e-30] [ 7.41458247e-08 1.85020261e-30 -7.40081043e-30] [-7.41458247e-08 2.96032417e-30 2.81230796e-29] [ 1.87389671e-40 1.14150171e-26 7.41458247e-08] [ 4.44048626e-30 -1.14298188e-26 -7.41458247e-08] [-1.87389671e-40 -1.14253783e-26 -7.41458247e-08] [ 3.60789509e-30 1.14335192e-26 7.41458247e-08] [-7.41458247e-08 -3.70040522e-30 2.68279378e-30] [ 7.41458247e-08 -2.96032417e-30 -3.70040522e-30] [ 7.41458247e-08 -8.88097252e-30 -3.70040522e-30] [-7.41458247e-08 -7.40081043e-31 6.66072939e-30] [-1.48016209e-30 -7.41458247e-08 -1.14298188e-26] [-4.44048626e-30 7.41458247e-08 1.14224179e-26] [-6.66072939e-30 7.41458247e-08 1.14253783e-26] [ 9.25101304e-31 -7.41458247e-08 -1.14224179e-26] [-7.41458247e-08 -2.96032417e-30 -3.70040522e-29] [ 7.41458247e-08 3.70040522e-30 6.66072939e-30] [ 7.41458247e-08 1.00460951e-40 2.36825934e-29] [-7.41458247e-08 5.92064835e-30 1.62817830e-29] [ 7.40081044e-31 1.14298188e-26 7.41458247e-08] [-1.87389671e-40 -1.14238981e-26 -7.41458247e-08] [-2.96032417e-30 -1.14327791e-26 -7.41458247e-08] [ 3.51538496e-30 1.14357394e-26 7.41458247e-08] [ 2.96032417e-30 -1.14238981e-26 -7.41458247e-08] [-7.40081043e-30 1.14253783e-26 7.41458247e-08] [ 1.48016209e-30 1.14256558e-26 7.41458247e-08] [ 4.44048626e-30 -1.14227880e-26 -7.41458247e-08] [-2.96032417e-30 -7.41458247e-08 -1.14201977e-26] [-2.22024313e-29 7.41458247e-08 1.14357394e-26] [ 7.90499830e-41 7.41458247e-08 1.14298188e-26] [ 2.96032417e-30 -7.41458247e-08 -1.14304663e-26] [-2.16743874e-39 1.48335791e-06 -1.48335791e-06] [-5.33037928e-39 -1.48335791e-06 -1.48335791e-06] [ 5.33037928e-39 1.48335791e-06 1.48335791e-06] [ 2.16743874e-39 -1.48335791e-06 1.48335791e-06] [-1.48335791e-06 2.28664421e-25 1.48335791e-06] [-1.48335791e-06 -2.28664421e-25 -1.48335791e-06] [ 1.48335791e-06 2.28664421e-25 1.48335791e-06] [ 1.48335791e-06 -2.28664421e-25 -1.48335791e-06] [ 1.48335791e-06 -1.48335791e-06 -2.28664421e-25] [-1.48335791e-06 -1.48335791e-06 -2.28664421e-25] [ 1.48335791e-06 1.48335791e-06 2.28664421e-25] [-1.48335791e-06 1.48335791e-06 2.28664421e-25] [-2.16743874e-39 1.48335791e-06 -1.48335791e-06] [-5.33037928e-39 -1.48335791e-06 -1.48335791e-06] [ 5.33037928e-39 1.48335791e-06 1.48335791e-06] [ 2.16743874e-39 -1.48335791e-06 1.48335791e-06] [-1.48335791e-06 2.28664421e-25 1.48335791e-06] [-1.48335791e-06 -2.28664421e-25 -1.48335791e-06] [ 1.48335791e-06 2.28664421e-25 1.48335791e-06] [ 1.48335791e-06 -2.28664421e-25 -1.48335791e-06] [ 1.48335791e-06 -1.48335791e-06 -2.28664421e-25] [-1.48335791e-06 -1.48335791e-06 -2.28664421e-25] [ 1.48335791e-06 1.48335791e-06 2.28664421e-25] [-1.48335791e-06 1.48335791e-06 2.28664421e-25] [-2.16743874e-39 1.48335791e-06 -1.48335791e-06] [-5.33037928e-39 -1.48335791e-06 -1.48335791e-06] [ 5.33037928e-39 1.48335791e-06 1.48335791e-06] [ 2.16743874e-39 -1.48335791e-06 1.48335791e-06] [-1.48335791e-06 2.28664421e-25 1.48335791e-06] [-1.48335791e-06 -2.28664421e-25 -1.48335791e-06] [ 1.48335791e-06 2.28664421e-25 1.48335791e-06] [ 1.48335791e-06 -2.28664421e-25 -1.48335791e-06] [ 1.48335791e-06 -1.48335791e-06 -2.28664421e-25] [-1.48335791e-06 -1.48335791e-06 -2.28664421e-25] [ 1.48335791e-06 1.48335791e-06 2.28664421e-25] [-1.48335791e-06 1.48335791e-06 2.28664421e-25] [-2.16743874e-39 1.48335791e-06 -1.48335791e-06] [-5.33037928e-39 -1.48335791e-06 -1.48335791e-06] [ 5.33037928e-39 1.48335791e-06 1.48335791e-06] [ 2.16743874e-39 -1.48335791e-06 1.48335791e-06] [-1.48335791e-06 2.28664421e-25 1.48335791e-06] [-1.48335791e-06 -2.28664421e-25 -1.48335791e-06] [ 1.48335791e-06 2.28664421e-25 1.48335791e-06] [ 1.48335791e-06 -2.28664421e-25 -1.48335791e-06] [ 1.48335791e-06 -1.48335791e-06 -2.28664421e-25] [-1.48335791e-06 -1.48335791e-06 -2.28664421e-25] [ 1.48335791e-06 1.48335791e-06 2.28664421e-25] [-1.48335791e-06 1.48335791e-06 2.28664421e-25] [-7.07147257e-39 4.83959458e-06 -4.83959458e-06] [-1.73908633e-38 -4.83959458e-06 -4.83959458e-06] [ 1.73908633e-38 4.83959458e-06 4.83959458e-06] [ 7.07147257e-39 -4.83959458e-06 4.83959458e-06] [-4.83959458e-06 7.46039161e-25 4.83959458e-06] [-4.83959458e-06 -7.46039161e-25 -4.83959458e-06] [ 4.83959458e-06 7.46039161e-25 4.83959458e-06] [ 4.83959458e-06 -7.46039161e-25 -4.83959458e-06] [ 4.83959458e-06 -4.83959458e-06 -7.46039161e-25] [-4.83959458e-06 -4.83959458e-06 -7.46039161e-25] [ 4.83959458e-06 4.83959458e-06 7.46039161e-25] [-4.83959458e-06 4.83959458e-06 7.46039161e-25] [-7.07147257e-39 4.83959458e-06 -4.83959458e-06] [-1.73908633e-38 -4.83959458e-06 -4.83959458e-06] [ 1.73908633e-38 4.83959458e-06 4.83959458e-06] [ 7.07147257e-39 -4.83959458e-06 4.83959458e-06] [-4.83959458e-06 7.46039161e-25 4.83959458e-06] [-4.83959458e-06 -7.46039161e-25 -4.83959458e-06] [ 4.83959458e-06 7.46039161e-25 4.83959458e-06] [ 4.83959458e-06 -7.46039161e-25 -4.83959458e-06] [ 4.83959458e-06 -4.83959458e-06 -7.46039161e-25] [-4.83959458e-06 -4.83959458e-06 -7.46039161e-25] [ 4.83959458e-06 4.83959458e-06 7.46039161e-25] [-4.83959458e-06 4.83959458e-06 7.46039161e-25] [-7.07147257e-39 4.83959458e-06 -4.83959458e-06] [-1.73908633e-38 -4.83959458e-06 -4.83959458e-06] [ 1.73908633e-38 4.83959458e-06 4.83959458e-06] [ 7.07147257e-39 -4.83959458e-06 4.83959458e-06] [-4.83959458e-06 7.46039161e-25 4.83959458e-06] [-4.83959458e-06 -7.46039161e-25 -4.83959458e-06] [ 4.83959458e-06 7.46039161e-25 4.83959458e-06] [ 4.83959458e-06 -7.46039161e-25 -4.83959458e-06] [ 4.83959458e-06 -4.83959458e-06 -7.46039161e-25] [-4.83959458e-06 -4.83959458e-06 -7.46039161e-25] [ 4.83959458e-06 4.83959458e-06 7.46039161e-25] [-4.83959458e-06 4.83959458e-06 7.46039161e-25] [-7.07147257e-39 4.83959458e-06 -4.83959458e-06] [-1.73908633e-38 -4.83959458e-06 -4.83959458e-06] [ 1.73908633e-38 4.83959458e-06 4.83959458e-06] [ 7.07147257e-39 -4.83959458e-06 4.83959458e-06] [-4.83959458e-06 7.46039161e-25 4.83959458e-06] [-4.83959458e-06 -7.46039161e-25 -4.83959458e-06] [ 4.83959458e-06 7.46039161e-25 4.83959458e-06] [ 4.83959458e-06 -7.46039161e-25 -4.83959458e-06] [ 4.83959458e-06 -4.83959458e-06 -7.46039161e-25] [-4.83959458e-06 -4.83959458e-06 -7.46039161e-25] [ 4.83959458e-06 4.83959458e-06 7.46039161e-25] [-4.83959458e-06 4.83959458e-06 7.46039161e-25]] stress = [-1.83294899e-07 -1.83294899e-07 -1.83294899e-07 1.68536241e-24 -3.31954818e-32 1.88379253e-49] energy per atom = -17.552558964728966 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0