element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 16:48:07 -1847.898511 2.3348 BFGS: 1 16:48:07 -1851.090464 1.1285 BFGS: 2 16:48:07 -1851.803741 0.6491 BFGS: 3 16:48:07 -1852.276810 0.2772 BFGS: 4 16:48:07 -1852.335132 0.2534 BFGS: 5 16:48:07 -1852.407891 0.2019 BFGS: 6 16:48:07 -1852.464810 0.2386 BFGS: 7 16:48:08 -1852.503508 0.1500 BFGS: 8 16:48:08 -1852.515097 0.1036 BFGS: 9 16:48:08 -1852.522581 0.1196 BFGS: 10 16:48:08 -1852.533707 0.1367 BFGS: 11 16:48:08 -1852.549555 0.1483 BFGS: 12 16:48:08 -1852.570811 0.1479 BFGS: 13 16:48:09 -1852.587140 0.1379 BFGS: 14 16:48:09 -1852.597176 0.1263 BFGS: 15 16:48:09 -1852.607425 0.1201 BFGS: 16 16:48:09 -1852.618699 0.1243 BFGS: 17 16:48:09 -1852.623032 0.1345 BFGS: 18 16:48:10 -1852.625236 0.1425 BFGS: 19 16:48:10 -1852.627887 0.1489 BFGS: 20 16:48:10 -1852.626611 0.1530 BFGS: 21 16:48:10 -1852.631567 0.1511 BFGS: 22 16:48:10 -1852.640542 0.1417 BFGS: 23 16:48:10 -1852.648577 0.1282 BFGS: 24 16:48:11 -1852.651995 0.1119 BFGS: 25 16:48:11 -1852.652951 0.0930 BFGS: 26 16:48:12 -1852.656028 0.0777 BFGS: 27 16:48:12 -1852.656665 0.0766 BFGS: 28 16:48:13 -1852.657220 0.0773 BFGS: 29 16:48:13 -1852.657773 0.0772 BFGS: 30 16:48:14 -1852.659140 0.0737 BFGS: 31 16:48:14 -1852.661172 0.0629 BFGS: 32 16:48:14 -1852.663765 0.0637 BFGS: 33 16:48:15 -1852.661383 0.0425 BFGS: 34 16:48:15 -1852.662495 0.0280 BFGS: 35 16:48:15 -1852.662561 0.0259 BFGS: 36 16:48:16 -1852.662600 0.0243 BFGS: 37 16:48:16 -1852.662624 0.0225 BFGS: 38 16:48:16 -1852.662992 0.0191 BFGS: 39 16:48:17 -1852.663514 0.0206 BFGS: 40 16:48:17 -1852.664575 0.0281 BFGS: 41 16:48:17 -1852.666364 0.0340 BFGS: 42 16:48:18 -1852.668390 0.0361 BFGS: 43 16:48:18 -1852.675758 0.0358 BFGS: 44 16:48:18 -1852.683146 0.0341 BFGS: 45 16:48:19 -1852.685068 0.0317 BFGS: 46 16:48:19 -1852.686706 0.0284 BFGS: 47 16:48:19 -1852.688326 0.0244 BFGS: 48 16:48:20 -1852.689619 0.0199 BFGS: 49 16:48:20 -1852.690718 0.0149 BFGS: 50 16:48:21 -1852.694233 0.0095 BFGS: 51 16:48:21 -1852.694372 0.0036 BFGS: 52 16:48:21 -1852.694436 0.0003 BFGS: 53 16:48:22 -1852.694399 0.0002 BFGS: 54 16:48:22 -1852.694391 0.0000 BFGS: 55 16:48:23 -1852.694415 0.0000 BFGS: 56 16:48:23 -1852.694394 0.0000 BFGS: 57 16:48:24 -1852.694379 0.0000 BFGS: 58 16:48:24 -1852.694375 0.0000 BFGS: 59 16:48:25 -1852.694415 0.0000 BFGS: 60 16:48:25 -1852.694412 0.0000 BFGS: 61 16:48:25 -1852.694406 0.0000 BFGS: 62 16:48:26 -1852.694396 0.0000 BFGS: 63 16:48:26 -1852.694379 0.0000 BFGS: 64 16:48:26 -1852.694380 0.0000 BFGS: 65 16:48:27 -1852.694377 0.0000 BFGS: 66 16:48:27 -1852.694379 0.0000 BFGS: 67 16:48:28 -1852.694378 0.0000 BFGS: 68 16:48:28 -1852.694378 0.0000 BFGS: 69 16:48:28 -1852.694378 0.0000 BFGS: 70 16:48:29 -1852.694358 0.0000 BFGS: 71 16:48:29 -1852.694374 0.0000 BFGS: 72 16:48:30 -1852.694375 0.0000 BFGS: 73 16:48:30 -1852.694375 0.0000 BFGS: 74 16:48:30 -1852.694381 0.0000 BFGS: 75 16:48:31 -1852.694381 0.0000 BFGS: 76 16:48:31 -1852.694377 0.0000 BFGS: 77 16:48:31 -1852.694381 0.0000 BFGS: 78 16:48:32 -1852.694378 0.0000 BFGS: 79 16:48:32 -1852.694381 0.0000 BFGS: 80 16:48:33 -1852.694378 0.0000 BFGS: 81 16:48:33 -1852.694412 0.0000 BFGS: 82 16:48:34 -1852.694400 0.0000 BFGS: 83 16:48:34 -1852.694407 0.0000 BFGS: 84 16:48:34 -1852.694412 0.0000 BFGS: 85 16:48:35 -1852.694411 0.0000 BFGS: 86 16:48:35 -1852.694395 0.0000 BFGS: 87 16:48:36 -1852.694409 0.0000 BFGS: 88 16:48:36 -1852.694410 0.0000 BFGS: 89 16:48:37 -1852.694399 0.0000 BFGS: 90 16:48:37 -1852.694410 0.0000 BFGS: 91 16:48:38 -1852.694409 0.0000 BFGS: 92 16:48:38 -1852.694398 0.0000 BFGS: 93 16:48:38 -1852.694409 0.0000 BFGS: 94 16:48:39 -1852.694409 0.0000 BFGS: 95 16:48:39 -1852.694398 0.0000 BFGS: 96 16:48:39 -1852.694399 0.0000 BFGS: 97 16:48:40 -1852.694410 0.0000 BFGS: 98 16:48:40 -1852.694410 0.0000 BFGS: 99 16:48:41 -1852.694392 0.0000 BFGS: 100 16:48:41 -1852.694409 0.0000 BFGS: 101 16:48:41 -1852.694397 0.0000 BFGS: 102 16:48:42 -1852.694408 0.0000 BFGS: 103 16:48:42 -1852.694410 0.0000 BFGS: 104 16:48:42 -1852.694398 0.0000 BFGS: 105 16:48:43 -1852.694409 0.0000 BFGS: 106 16:48:43 -1852.694409 0.0000 BFGS: 107 16:48:43 -1852.694398 0.0000 BFGS: 108 16:48:44 -1852.694408 0.0000 BFGS: 109 16:48:44 -1852.694409 0.0000 BFGS: 110 16:48:45 -1852.694398 0.0000 BFGS: 111 16:48:45 -1852.694409 0.0000 BFGS: 112 16:48:45 -1852.694409 0.0000 BFGS: 113 16:48:46 -1852.694409 0.0000 BFGS: 114 16:48:46 -1852.694398 0.0000 BFGS: 115 16:48:47 -1852.694409 0.0000 BFGS: 116 16:48:47 -1852.694408 0.0000 BFGS: 117 16:48:47 -1852.694409 0.0000 BFGS: 118 16:48:48 -1852.694398 0.0000 BFGS: 119 16:48:48 -1852.694409 0.0000 BFGS: 120 16:48:49 -1852.694408 0.0000 BFGS: 121 16:48:49 -1852.694399 0.0000 BFGS: 122 16:48:49 -1852.694408 0.0000 BFGS: 123 16:48:50 -1852.694409 0.0000 BFGS: 124 16:48:50 -1852.694399 0.0000 BFGS: 125 16:48:51 -1852.694409 0.0000 BFGS: 126 16:48:51 -1852.694408 0.0000 BFGS: 127 16:48:52 -1852.694410 0.0000 BFGS: 128 16:48:52 -1852.694398 0.0000 BFGS: 129 16:48:52 -1852.694409 0.0000 BFGS: 130 16:48:53 -1852.694408 0.0000 BFGS: 131 16:48:53 -1852.694400 0.0000 BFGS: 132 16:48:53 -1852.694409 0.0000 BFGS: 133 16:48:54 -1852.694408 0.0000 BFGS: 134 16:48:54 -1852.694410 0.0000 BFGS: 135 16:48:55 -1852.694398 0.0000 BFGS: 136 16:48:55 -1852.694409 0.0000 BFGS: 137 16:48:56 -1852.694408 0.0000 BFGS: 138 16:48:56 -1852.694400 0.0000 BFGS: 139 16:48:57 -1852.694409 0.0000 BFGS: 140 16:48:57 -1852.694408 0.0000 BFGS: 141 16:48:57 -1852.694410 0.0000 BFGS: 142 16:48:58 -1852.694398 0.0000 BFGS: 143 16:48:58 -1852.694409 0.0000 BFGS: 144 16:48:59 -1852.694408 0.0000 BFGS: 145 16:48:59 -1852.694400 0.0000 BFGS: 146 16:49:00 -1852.694409 0.0000 BFGS: 147 16:49:00 -1852.694408 0.0000 BFGS: 148 16:49:01 -1852.694400 0.0000 BFGS: 149 16:49:02 -1852.694409 0.0000 BFGS: 150 16:49:02 -1852.694410 0.0000 BFGS: 151 16:49:03 -1852.694408 0.0000 BFGS: 152 16:49:03 -1852.694399 0.0000 BFGS: 153 16:49:04 -1852.694408 0.0000 BFGS: 154 16:49:04 -1852.694409 0.0000 BFGS: 155 16:49:05 -1852.694399 0.0000 BFGS: 156 16:49:05 -1852.694409 0.0000 BFGS: 157 16:49:06 -1852.694408 0.0000 BFGS: 158 16:49:06 -1852.694400 0.0000 BFGS: 159 16:49:06 -1852.694409 0.0000 BFGS: 160 16:49:07 -1852.694410 0.0000 BFGS: 161 16:49:08 -1852.694408 0.0000 BFGS: 162 16:49:08 -1852.694399 0.0000 BFGS: 163 16:49:08 -1852.694408 0.0000 BFGS: 164 16:49:09 -1852.694409 0.0000 BFGS: 165 16:49:10 -1852.694399 0.0000 BFGS: 166 16:49:10 -1852.694409 0.0000 BFGS: 167 16:49:10 -1852.694408 0.0000 BFGS: 168 16:49:11 -1852.694400 0.0000 BFGS: 169 16:49:11 -1852.694409 0.0000 BFGS: 170 16:49:11 -1852.694410 0.0000 BFGS: 171 16:49:12 -1852.694408 0.0000 BFGS: 172 16:49:12 -1852.694399 0.0000 BFGS: 173 16:49:13 -1852.694409 0.0000 BFGS: 174 16:49:13 -1852.694409 0.0000 BFGS: 175 16:49:14 -1852.694399 0.0000 BFGS: 176 16:49:14 -1852.694409 0.0000 BFGS: 177 16:49:14 -1852.694408 0.0000 BFGS: 178 16:49:15 -1852.694399 0.0000 BFGS: 179 16:49:15 -1852.694408 0.0000 BFGS: 180 16:49:15 -1852.694409 0.0000 BFGS: 181 16:49:16 -1852.694409 0.0000 BFGS: 182 16:49:16 -1852.694399 0.0000 BFGS: 183 16:49:17 -1852.694409 0.0000 BFGS: 184 16:49:17 -1852.694408 0.0000 BFGS: 185 16:49:17 -1852.694400 0.0000 BFGS: 186 16:49:18 -1852.694409 0.0000 BFGS: 187 16:49:18 -1852.694410 0.0000 BFGS: 188 16:49:18 -1852.694408 0.0000 BFGS: 189 16:49:19 -1852.694399 0.0000 BFGS: 190 16:49:19 -1852.694408 0.0000 BFGS: 191 16:49:20 -1852.694409 0.0000 BFGS: 192 16:49:20 -1852.694399 0.0000 BFGS: 193 16:49:21 -1852.694409 0.0000 BFGS: 194 16:49:21 -1852.694408 0.0000 BFGS: 195 16:49:22 -1852.694400 0.0000 BFGS: 196 16:49:22 -1852.694409 0.0000 BFGS: 197 16:49:22 -1852.694410 0.0000 BFGS: 198 16:49:23 -1852.694408 0.0000 BFGS: 199 16:49:23 -1852.694399 0.0000 BFGS: 200 16:49:24 -1852.694409 0.0000 BFGS: 201 16:49:24 -1852.694409 0.0000 BFGS: 202 16:49:24 -1852.694399 0.0000 BFGS: 203 16:49:25 -1852.694408 0.0000 BFGS: 204 16:49:25 -1852.694409 0.0000 BFGS: 205 16:49:26 -1852.694399 0.0000 BFGS: 206 16:49:26 -1852.694409 0.0000 BFGS: 207 16:49:27 -1852.694408 0.0000 BFGS: 208 16:49:27 -1852.694410 0.0000 BFGS: 209 16:49:28 -1852.694398 0.0000 BFGS: 210 16:49:28 -1852.694409 0.0000 BFGS: 211 16:49:29 -1852.694408 0.0000 BFGS: 212 16:49:29 -1852.694410 0.0000 BFGS: 213 16:49:30 -1852.694398 0.0000 BFGS: 214 16:49:31 -1852.694409 0.0000 BFGS: 215 16:49:31 -1852.694408 0.0000 BFGS: 216 16:49:32 -1852.694400 0.0000 BFGS: 217 16:49:32 -1852.694409 0.0000 BFGS: 218 16:49:33 -1852.694408 0.0000 BFGS: 219 16:49:33 -1852.694400 0.0000 BFGS: 220 16:49:34 -1852.694409 0.0000 BFGS: 221 16:49:34 -1852.694410 0.0000 BFGS: 222 16:49:35 -1852.694408 0.0000 BFGS: 223 16:49:36 -1852.694399 0.0000 BFGS: 224 16:49:36 -1852.694408 0.0000 BFGS: 225 16:49:37 -1852.694409 0.0000 BFGS: 226 16:49:38 -1852.694399 0.0000 BFGS: 227 16:49:38 -1852.694409 0.0000 BFGS: 228 16:49:39 -1852.694408 0.0000 BFGS: 229 16:49:39 -1852.694400 0.0000 BFGS: 230 16:49:40 -1852.694409 0.0000 BFGS: 231 16:49:40 -1852.694410 0.0000 BFGS: 232 16:49:40 -1852.694408 0.0000 BFGS: 233 16:49:41 -1852.694399 0.0000 BFGS: 234 16:49:42 -1852.694408 0.0000 BFGS: 235 16:49:42 -1852.694409 0.0000 BFGS: 236 16:49:43 -1852.694399 0.0000 BFGS: 237 16:49:43 -1852.694409 0.0000 BFGS: 238 16:49:44 -1852.694408 0.0000 BFGS: 239 16:49:44 -1852.694400 0.0000 BFGS: 240 16:49:45 -1852.694410 0.0000 BFGS: 241 16:49:45 -1852.694408 0.0000 BFGS: 242 16:49:46 -1852.694409 0.0000 BFGS: 243 16:49:46 -1852.694398 0.0000 BFGS: 244 16:49:47 -1852.694409 0.0000 BFGS: 245 16:49:47 -1852.694409 0.0000 BFGS: 246 16:49:47 -1852.694400 0.0000 BFGS: 247 16:49:48 -1852.694410 0.0000 BFGS: 248 16:49:49 -1852.694408 0.0000 BFGS: 249 16:49:49 -1852.694409 0.0000 BFGS: 250 16:49:50 -1852.694398 0.0000 BFGS: 251 16:49:50 -1852.694409 0.0000 BFGS: 252 16:49:50 -1852.694399 0.0000 BFGS: 253 16:49:51 -1852.694409 0.0000 BFGS: 254 16:49:51 -1852.694408 0.0000 BFGS: 255 16:49:52 -1852.694410 0.0000 BFGS: 256 16:49:52 -1852.694398 0.0000 BFGS: 257 16:49:53 -1852.694409 0.0000 BFGS: 258 16:49:53 -1852.694409 0.0000 BFGS: 259 16:49:53 -1852.694410 0.0000 BFGS: 260 16:49:54 -1852.694399 0.0000 BFGS: 261 16:49:54 -1852.694408 0.0000 BFGS: 262 16:49:55 -1852.694409 0.0000 BFGS: 263 16:49:56 -1852.694398 0.0000 BFGS: 264 16:49:56 -1852.694409 0.0000 BFGS: 265 16:49:57 -1852.694408 0.0000 BFGS: 266 16:49:57 -1852.694410 0.0000 BFGS: 267 16:49:58 -1852.694399 0.0000 BFGS: 268 16:49:58 -1852.694408 0.0000 BFGS: 269 16:49:58 -1852.694409 0.0000 BFGS: 270 16:49:59 -1852.694399 0.0000 BFGS: 271 16:49:59 -1852.694409 0.0000 BFGS: 272 16:49:59 -1852.694408 0.0000 BFGS: 273 16:50:00 -1852.694410 0.0000 BFGS: 274 16:50:00 -1852.694398 0.0000 BFGS: 275 16:50:01 -1852.694409 0.0000 BFGS: 276 16:50:01 -1852.694408 0.0000 BFGS: 277 16:50:01 -1852.694400 0.0000 BFGS: 278 16:50:02 -1852.694409 0.0000 BFGS: 279 16:50:03 -1852.694408 0.0000 BFGS: 280 16:50:03 -1852.694400 0.0000 BFGS: 281 16:50:04 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9900 17:54:12 -1852.694399 0.0000 BFGS: 9901 17:54:12 -1852.694408 0.0000 BFGS: 9902 17:54:12 -1852.694409 0.0000 BFGS: 9903 17:54:12 -1852.694399 0.0000 BFGS: 9904 17:54:12 -1852.694409 0.0000 BFGS: 9905 17:54:12 -1852.694408 0.0000 BFGS: 9906 17:54:12 -1852.694400 0.0000 BFGS: 9907 17:54:12 -1852.694409 0.0000 BFGS: 9908 17:54:12 -1852.694410 0.0000 BFGS: 9909 17:54:12 -1852.694408 0.0000 BFGS: 9910 17:54:12 -1852.694399 0.0000 BFGS: 9911 17:54:12 -1852.694409 0.0000 BFGS: 9912 17:54:12 -1852.694409 0.0000 BFGS: 9913 17:54:12 -1852.694399 0.0000 BFGS: 9914 17:54:12 -1852.694409 0.0000 BFGS: 9915 17:54:12 -1852.694408 0.0000 BFGS: 9916 17:54:12 -1852.694399 0.0000 BFGS: 9917 17:54:12 -1852.694408 0.0000 BFGS: 9918 17:54:12 -1852.694409 0.0000 BFGS: 9919 17:54:12 -1852.694409 0.0000 BFGS: 9920 17:54:12 -1852.694399 0.0000 BFGS: 9921 17:54:12 -1852.694409 0.0000 BFGS: 9922 17:54:12 -1852.694408 0.0000 BFGS: 9923 17:54:13 -1852.694400 0.0000 BFGS: 9924 17:54:13 -1852.694408 0.0000 BFGS: 9925 17:54:13 -1852.694410 0.0000 BFGS: 9926 17:54:13 -1852.694408 0.0000 BFGS: 9927 17:54:13 -1852.694399 0.0000 BFGS: 9928 17:54:13 -1852.694408 0.0000 BFGS: 9929 17:54:13 -1852.694409 0.0000 BFGS: 9930 17:54:13 -1852.694399 0.0000 BFGS: 9931 17:54:13 -1852.694409 0.0000 BFGS: 9932 17:54:13 -1852.694408 0.0000 BFGS: 9933 17:54:13 -1852.694400 0.0000 BFGS: 9934 17:54:13 -1852.694409 0.0000 BFGS: 9935 17:54:13 -1852.694410 0.0000 BFGS: 9936 17:54:13 -1852.694408 0.0000 BFGS: 9937 17:54:13 -1852.694399 0.0000 BFGS: 9938 17:54:13 -1852.694408 0.0000 BFGS: 9939 17:54:13 -1852.694409 0.0000 BFGS: 9940 17:54:13 -1852.694399 0.0000 BFGS: 9941 17:54:13 -1852.694409 0.0000 BFGS: 9942 17:54:13 -1852.694408 0.0000 BFGS: 9943 17:54:13 -1852.694400 0.0000 BFGS: 9944 17:54:13 -1852.694409 0.0000 BFGS: 9945 17:54:13 -1852.694410 0.0000 BFGS: 9946 17:54:13 -1852.694408 0.0000 BFGS: 9947 17:54:13 -1852.694399 0.0000 BFGS: 9948 17:54:13 -1852.694409 0.0000 BFGS: 9949 17:54:14 -1852.694409 0.0000 BFGS: 9950 17:54:14 -1852.694399 0.0000 BFGS: 9951 17:54:14 -1852.694409 0.0000 BFGS: 9952 17:54:14 -1852.694408 0.0000 BFGS: 9953 17:54:14 -1852.694399 0.0000 BFGS: 9954 17:54:14 -1852.694408 0.0000 BFGS: 9955 17:54:14 -1852.694409 0.0000 BFGS: 9956 17:54:14 -1852.694409 0.0000 BFGS: 9957 17:54:14 -1852.694399 0.0000 BFGS: 9958 17:54:15 -1852.694409 0.0000 BFGS: 9959 17:54:15 -1852.694408 0.0000 BFGS: 9960 17:54:15 -1852.694400 0.0000 BFGS: 9961 17:54:15 -1852.694408 0.0000 BFGS: 9962 17:54:15 -1852.694410 0.0000 BFGS: 9963 17:54:15 -1852.694408 0.0000 BFGS: 9964 17:54:16 -1852.694399 0.0000 BFGS: 9965 17:54:16 -1852.694408 0.0000 BFGS: 9966 17:54:16 -1852.694409 0.0000 BFGS: 9967 17:54:16 -1852.694399 0.0000 BFGS: 9968 17:54:16 -1852.694409 0.0000 BFGS: 9969 17:54:16 -1852.694408 0.0000 BFGS: 9970 17:54:17 -1852.694400 0.0000 BFGS: 9971 17:54:17 -1852.694409 0.0000 BFGS: 9972 17:54:17 -1852.694410 0.0000 BFGS: 9973 17:54:17 -1852.694408 0.0000 BFGS: 9974 17:54:17 -1852.694399 0.0000 BFGS: 9975 17:54:17 -1852.694409 0.0000 BFGS: 9976 17:54:18 -1852.694409 0.0000 BFGS: 9977 17:54:18 -1852.694399 0.0000 BFGS: 9978 17:54:18 -1852.694408 0.0000 BFGS: 9979 17:54:18 -1852.694409 0.0000 BFGS: 9980 17:54:18 -1852.694399 0.0000 BFGS: 9981 17:54:18 -1852.694409 0.0000 BFGS: 9982 17:54:19 -1852.694408 0.0000 BFGS: 9983 17:54:19 -1852.694410 0.0000 BFGS: 9984 17:54:19 -1852.694398 0.0000 BFGS: 9985 17:54:19 -1852.694409 0.0000 BFGS: 9986 17:54:19 -1852.694408 0.0000 BFGS: 9987 17:54:19 -1852.694410 0.0000 BFGS: 9988 17:54:19 -1852.694398 0.0000 BFGS: 9989 17:54:20 -1852.694409 0.0000 BFGS: 9990 17:54:20 -1852.694408 0.0000 BFGS: 9991 17:54:20 -1852.694400 0.0000 BFGS: 9992 17:54:20 -1852.694409 0.0000 BFGS: 9993 17:54:20 -1852.694408 0.0000 BFGS: 9994 17:54:20 -1852.694400 0.0000 BFGS: 9995 17:54:20 -1852.694409 0.0000 BFGS: 9996 17:54:21 -1852.694410 0.0000 BFGS: 9997 17:54:21 -1852.694408 0.0000 BFGS: 9998 17:54:21 -1852.694399 0.0000 BFGS: 9999 17:54:21 -1852.694408 0.0000 BFGS: 10000 17:54:21 -1852.694409 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5518149644484092e-07 eV/Angstrom Maximum stress component: 2.3374405713381834e-09 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', '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 = [[2.85537589e-01 2.50000000e-01 1.25000000e-01] [2.14462411e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.85537589e-01 3.75000000e-01] [7.50000000e-01 7.14462411e-01 8.75000000e-01] [7.14462411e-01 2.50000000e-01 1.25000000e-01] [7.85537589e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.14462411e-01 8.75000000e-01] [2.50000000e-01 7.85537589e-01 3.75000000e-01] [7.85537589e-01 7.50000000e-01 6.25000000e-01] [7.14462411e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.85537589e-01 8.75000000e-01] [2.50000000e-01 2.14462411e-01 3.75000000e-01] [2.14462411e-01 7.50000000e-01 6.25000000e-01] [2.85537589e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.14462411e-01 3.75000000e-01] [7.50000000e-01 2.85537589e-01 8.75000000e-01] [2.41190129e-01 2.41190129e-01 0.00000000e+00] [2.58809871e-01 2.58809871e-01 5.00000000e-01] [7.58809871e-01 7.41190129e-01 2.50000000e-01] [7.41190129e-01 7.58809871e-01 7.50000000e-01] [2.58809871e-01 2.41190129e-01 7.50000000e-01] [2.41190129e-01 2.58809871e-01 2.50000000e-01] [7.41190129e-01 7.41190129e-01 5.00000000e-01] [7.58809871e-01 7.58809871e-01 3.96066422e-32] [7.58809871e-01 2.58809871e-01 2.50000000e-01] [7.41190129e-01 2.41190129e-01 7.50000000e-01] [2.41190129e-01 7.58809871e-01 0.00000000e+00] [2.58809871e-01 7.41190129e-01 5.00000000e-01] [7.41190129e-01 2.58809871e-01 5.00000000e-01] [7.58809871e-01 2.41190129e-01 0.00000000e+00] [2.58809871e-01 7.58809871e-01 7.50000000e-01] [2.41190129e-01 7.41190129e-01 2.50000000e-01] [0.00000000e+00 8.00350085e-01 3.13396812e-01] [5.00000000e-01 6.99649915e-01 8.13396812e-01] [1.99649915e-01 5.00000000e-01 5.63396812e-01] [3.00350085e-01 0.00000000e+00 6.33968117e-02] [5.00000000e-01 8.00350085e-01 4.36603188e-01] [0.00000000e+00 6.99649915e-01 9.36603188e-01] [3.00350085e-01 5.00000000e-01 1.86603188e-01] [1.99649915e-01 5.56745170e-32 6.86603188e-01] [8.00350085e-01 0.00000000e+00 6.86603188e-01] [6.99649915e-01 5.00000000e-01 1.86603188e-01] [6.99649915e-01 0.00000000e+00 6.33968117e-02] [8.00350085e-01 5.00000000e-01 5.63396812e-01] [5.00000000e-01 3.00350085e-01 8.13396812e-01] [0.00000000e+00 1.99649915e-01 3.13396812e-01] [2.72992325e-32 3.00350085e-01 9.36603188e-01] [5.00000000e-01 1.99649915e-01 4.36603188e-01] [0.00000000e+00 1.95288272e-01 7.00555210e-01] [5.00000000e-01 3.04711728e-01 2.00555210e-01] [8.04711728e-01 5.00000000e-01 9.50555210e-01] [6.95288272e-01 0.00000000e+00 4.50555210e-01] [5.00000000e-01 1.95288272e-01 4.94447899e-02] [3.91417763e-32 3.04711728e-01 5.49444790e-01] [6.95288272e-01 5.00000000e-01 7.99444790e-01] [8.04711728e-01 0.00000000e+00 2.99444790e-01] [1.95288272e-01 0.00000000e+00 2.99444790e-01] [3.04711728e-01 5.00000000e-01 7.99444790e-01] [3.04711728e-01 0.00000000e+00 4.50555210e-01] [1.95288272e-01 5.00000000e-01 9.50555210e-01] [5.00000000e-01 6.95288272e-01 2.00555210e-01] [2.62309239e-32 8.04711728e-01 7.00555210e-01] [4.88107621e-32 6.95288272e-01 5.49444790e-01] [5.00000000e-01 8.04711728e-01 4.94447899e-02] [3.27683669e-01 1.73492636e-01 4.41163828e-01] [1.72316331e-01 3.26507364e-01 9.41163828e-01] [8.26507364e-01 8.27683669e-01 6.91163828e-01] [6.73492636e-01 6.72316331e-01 1.91163828e-01] [1.72316331e-01 1.73492636e-01 3.08836172e-01] [3.27683669e-01 3.26507364e-01 8.08836172e-01] [6.73492636e-01 8.27683669e-01 5.88361724e-02] [8.26507364e-01 6.72316331e-01 5.58836172e-01] [6.72316331e-01 3.26507364e-01 8.08836172e-01] [8.27683669e-01 1.73492636e-01 3.08836172e-01] [1.73492636e-01 6.72316331e-01 5.58836172e-01] [3.26507364e-01 8.27683669e-01 5.88361724e-02] [8.27683669e-01 3.26507364e-01 9.41163828e-01] [6.72316331e-01 1.73492636e-01 4.41163828e-01] [3.26507364e-01 6.72316331e-01 1.91163828e-01] [1.73492636e-01 8.27683669e-01 6.91163828e-01] [8.27683669e-01 6.73492636e-01 9.41163828e-01] [6.72316331e-01 8.26507364e-01 4.41163828e-01] [3.26507364e-01 3.27683669e-01 1.91163828e-01] [1.73492636e-01 1.72316331e-01 6.91163828e-01] [6.72316331e-01 6.73492636e-01 8.08836172e-01] [8.27683669e-01 8.26507364e-01 3.08836172e-01] [1.73492636e-01 3.27683669e-01 5.58836172e-01] [3.26507364e-01 1.72316331e-01 5.88361724e-02] [1.72316331e-01 8.26507364e-01 3.08836172e-01] [3.27683669e-01 6.73492636e-01 8.08836172e-01] [6.73492636e-01 1.72316331e-01 5.88361724e-02] [8.26507364e-01 3.27683669e-01 5.58836172e-01] [3.27683669e-01 8.26507364e-01 4.41163828e-01] [1.72316331e-01 6.73492636e-01 9.41163828e-01] [8.26507364e-01 1.72316331e-01 6.91163828e-01] [6.73492636e-01 3.27683669e-01 1.91163828e-01]] cellpar = Cell([[9.187811964343236, -2.441354814272401e-36, 2.0772517621375546e-38], [-1.981625381510415e-37, 9.187811964343242, 3.440232052205271e-18], [6.965604933759448e-37, 7.692575834582078e-18, 20.996896054627456]]) forces = [[ 1.07115060e-08 -2.84622571e-45 2.42174031e-47] [-1.07115060e-08 2.84622571e-45 -2.42174031e-47] [-2.31025539e-46 1.07115060e-08 -2.67367766e-25] [ 2.31025539e-46 -1.07115060e-08 -1.39700016e-25] [-1.07115060e-08 2.84622571e-45 -2.42174031e-47] [ 1.07115060e-08 -2.84622571e-45 2.42174031e-47] [-3.03999197e-23 -1.07115060e-08 -1.39700016e-25] [-2.31025539e-46 1.07115060e-08 4.01075537e-27] [ 1.07115060e-08 -2.84622571e-45 2.42174031e-47] [-1.07115060e-08 2.84622571e-45 -2.42174031e-47] [-2.31025539e-46 1.07115060e-08 4.11078537e-25] [ 2.31025539e-46 -1.07115060e-08 -4.01075537e-27] [-1.07115060e-08 2.84622571e-45 -2.42174031e-47] [ 1.07115060e-08 -2.84622571e-45 2.42174031e-47] [ 2.31025539e-46 -1.07115060e-08 -4.01075537e-27] [-2.31025539e-46 1.07115060e-08 -1.31678505e-25] [-1.43774785e-09 -1.43774785e-09 -5.38342126e-28] [ 1.43774785e-09 1.43774785e-09 5.38342126e-28] [ 1.43774785e-09 -1.43774785e-09 -1.38227639e-24] [-1.43774785e-09 1.43774785e-09 4.29474257e-25] [ 1.43774785e-09 -1.43774785e-09 1.93057370e-25] [-1.43774785e-09 1.43774785e-09 3.85803292e-24] [-1.43774785e-09 -1.43774785e-09 -5.38342126e-28] [ 1.43774785e-09 1.43774785e-09 5.38342126e-28] [ 1.43774785e-09 1.43774785e-09 -6.77808578e-25] [-1.43774785e-09 -1.43774785e-09 2.13771040e-24] [-1.43774785e-09 1.43774785e-09 5.38342126e-28] [ 1.43774785e-09 -1.43774785e-09 -5.38342126e-28] [-1.43774785e-09 1.43774785e-09 5.38342126e-28] [ 1.43774785e-09 -1.43774785e-09 -5.38342126e-28] [ 1.43774785e-09 1.43774785e-09 -8.93881137e-25] [-1.43774785e-09 -1.43774785e-09 -4.05892594e-24] [-1.71340981e-46 4.48515037e-09 -2.24887974e-09] [-7.24790566e-29 -4.48515037e-09 -2.24887974e-09] [-4.48515037e-09 -8.38411781e-28 -2.24887974e-09] [ 4.48515037e-09 -8.23915970e-28 -2.24887974e-09] [ 2.89916227e-29 4.48515037e-09 2.24887974e-09] [ 1.71340981e-46 -4.48515037e-09 2.24887974e-09] [ 4.48515037e-09 8.52907593e-28 2.24887974e-09] [-4.48515037e-09 8.52907593e-28 2.24887974e-09] [ 4.48515037e-09 9.68874083e-28 2.24887974e-09] [-4.48515037e-09 8.81899215e-28 2.24887974e-09] [-4.48515037e-09 -8.81899215e-28 -2.24887974e-09] [ 4.48515037e-09 -7.22445291e-28 -2.24887974e-09] [-1.44958113e-29 4.48515037e-09 -2.24887974e-09] [ 2.89916227e-29 -4.48515037e-09 -2.24887974e-09] [-2.21302800e-47 4.48515037e-09 2.24887974e-09] [ 1.44958113e-29 -4.48515037e-09 2.24887974e-09] [-4.22975991e-45 8.77424203e-08 -7.04558224e-08] [ 2.89916227e-29 -8.77424203e-08 -7.04558224e-08] [-8.77424203e-08 -2.57112378e-26 -7.04558224e-08] [ 8.77424203e-08 -2.57257336e-26 -7.04558224e-08] [-2.89916227e-29 8.77424203e-08 7.04558224e-08] [ 5.79832453e-29 -8.77424203e-08 7.04558224e-08] [ 8.77424203e-08 2.58127085e-26 7.04558224e-08] [-8.77424203e-08 2.58127085e-26 7.04558224e-08] [ 8.77424203e-08 2.57257336e-26 7.04558224e-08] [-8.77424203e-08 2.56822462e-26 7.04558224e-08] [-8.77424203e-08 -2.59286750e-26 -7.04558224e-08] [ 8.77424203e-08 -2.57547252e-26 -7.04558224e-08] [ 8.69748680e-29 8.77424203e-08 -7.04558224e-08] [ 2.89916227e-29 -8.77424203e-08 -7.04558224e-08] [-2.89916227e-29 8.77424203e-08 7.04558224e-08] [ 2.89916227e-29 -8.77424203e-08 7.04558224e-08] [ 7.58068761e-09 -1.55181496e-07 7.90042907e-09] [-7.58068761e-09 1.55181496e-07 7.90042907e-09] [ 1.55181496e-07 7.58068761e-09 7.90042907e-09] [-1.55181496e-07 -7.58068761e-09 7.90042907e-09] [-7.58068761e-09 -1.55181496e-07 -7.90042907e-09] [ 7.58068761e-09 1.55181496e-07 -7.90042907e-09] [-1.55181496e-07 7.58068761e-09 -7.90042907e-09] [ 1.55181496e-07 -7.58068761e-09 -7.90042907e-09] [-7.58068761e-09 1.55181496e-07 -7.90042907e-09] [ 7.58068761e-09 -1.55181496e-07 -7.90042907e-09] [-1.55181496e-07 -7.58068761e-09 -7.90042907e-09] [ 1.55181496e-07 7.58068761e-09 -7.90042907e-09] [ 7.58068761e-09 1.55181496e-07 7.90042907e-09] [-7.58068761e-09 -1.55181496e-07 7.90042907e-09] [ 1.55181496e-07 -7.58068761e-09 7.90042907e-09] [-1.55181496e-07 7.58068761e-09 7.90042907e-09] [ 7.58068761e-09 -1.55181496e-07 7.90042907e-09] [-7.58068761e-09 1.55181496e-07 7.90042907e-09] [ 1.55181496e-07 7.58068761e-09 7.90042907e-09] [-1.55181496e-07 -7.58068761e-09 7.90042907e-09] [-7.58068761e-09 -1.55181496e-07 -7.90042907e-09] [ 7.58068761e-09 1.55181496e-07 -7.90042907e-09] [-1.55181496e-07 7.58068761e-09 -7.90042907e-09] [ 1.55181496e-07 -7.58068761e-09 -7.90042907e-09] [-7.58068761e-09 1.55181496e-07 -7.90042907e-09] [ 7.58068761e-09 -1.55181496e-07 -7.90042907e-09] [-1.55181496e-07 -7.58068761e-09 -7.90042907e-09] [ 1.55181496e-07 7.58068761e-09 -7.90042907e-09] [ 7.58068761e-09 1.55181496e-07 7.90042907e-09] [-7.58068761e-09 -1.55181496e-07 7.90042907e-09] [ 1.55181496e-07 -7.58068761e-09 7.90042907e-09] [-1.55181496e-07 7.58068761e-09 7.90042907e-09]] stress = [ 2.33744057e-09 2.33744057e-09 7.09096352e-10 -5.05775262e-25 4.53123027e-47 -3.41921252e-62] energy per atom = -19.29890009337233 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 17:54:27 -1831.878881 4.0230 BFGS: 1 17:54:28 -1839.304982 1.3289 BFGS: 2 17:54:28 -1840.283142 0.6555 BFGS: 3 17:54:28 -1840.943465 0.6514 BFGS: 4 17:54:28 -1841.173641 0.5513 BFGS: 5 17:54:28 -1841.279648 0.5609 BFGS: 6 17:54:28 -1841.327022 0.5489 BFGS: 7 17:54:29 -1841.359368 0.5311 BFGS: 8 17:54:29 -1841.384041 0.5161 BFGS: 9 17:54:29 -1841.420345 0.4946 BFGS: 10 17:54:29 -1841.454053 0.4776 BFGS: 11 17:54:29 -1841.481701 0.4638 BFGS: 12 17:54:29 -1841.512287 0.4520 BFGS: 13 17:54:29 -1841.540020 0.4418 BFGS: 14 17:54:29 -1841.559572 0.4326 BFGS: 15 17:54:30 -1841.583419 0.4239 BFGS: 16 17:54:30 -1841.605769 0.4156 BFGS: 17 17:54:30 -1841.627618 0.4074 BFGS: 18 17:54:30 -1841.649080 0.3991 BFGS: 19 17:54:30 -1841.666067 0.3910 BFGS: 20 17:54:30 -1841.687083 0.3825 BFGS: 21 17:54:30 -1841.707794 0.3738 BFGS: 22 17:54:30 -1841.727782 0.3649 BFGS: 23 17:54:31 -1841.747011 0.3556 BFGS: 24 17:54:31 -1841.759830 0.3462 BFGS: 25 17:54:31 -1841.776856 0.3362 BFGS: 26 17:54:31 -1841.793170 0.3257 BFGS: 27 17:54:31 -1841.807883 0.3147 BFGS: 28 17:54:31 -1841.821125 0.3031 BFGS: 29 17:54:31 -1841.828194 0.2910 BFGS: 30 17:54:31 -1841.839735 0.2781 BFGS: 31 17:54:31 -1841.850332 0.2645 BFGS: 32 17:54:32 -1841.860589 0.2502 BFGS: 33 17:54:32 -1841.870628 0.2352 BFGS: 34 17:54:32 -1841.880599 0.2195 BFGS: 35 17:54:32 -1841.890912 0.2032 BFGS: 36 17:54:32 -1841.901721 0.1864 BFGS: 37 17:54:32 -1841.912837 0.1691 BFGS: 38 17:54:32 -1841.924284 0.1515 BFGS: 39 17:54:32 -1841.925208 0.1339 BFGS: 40 17:54:32 -1841.936727 0.1272 BFGS: 41 17:54:33 -1841.942761 0.1207 BFGS: 42 17:54:33 -1841.954062 0.1112 BFGS: 43 17:54:33 -1841.964227 0.0982 BFGS: 44 17:54:33 -1841.967742 0.0809 BFGS: 45 17:54:33 -1841.974651 0.0585 BFGS: 46 17:54:33 -1841.978044 0.0427 BFGS: 47 17:54:33 -1841.978810 0.0428 BFGS: 48 17:54:33 -1841.979875 0.0438 BFGS: 49 17:54:33 -1841.979882 0.0443 BFGS: 50 17:54:34 -1841.980276 0.0455 BFGS: 51 17:54:34 -1841.981242 0.0468 BFGS: 52 17:54:34 -1841.982094 0.0479 BFGS: 53 17:54:34 -1841.983245 0.0471 BFGS: 54 17:54:34 -1841.983835 0.0447 BFGS: 55 17:54:34 -1841.984376 0.0419 BFGS: 56 17:54:34 -1841.984711 0.0380 BFGS: 57 17:54:34 -1841.985821 0.0317 BFGS: 58 17:54:34 -1841.988208 0.0392 BFGS: 59 17:54:34 -1842.001674 0.0460 BFGS: 60 17:54:35 -1842.004430 0.0508 BFGS: 61 17:54:35 -1842.007633 0.0540 BFGS: 62 17:54:35 -1842.011162 0.0563 BFGS: 63 17:54:35 -1842.014730 0.0579 BFGS: 64 17:54:35 -1842.018383 0.0590 BFGS: 65 17:54:35 -1842.022392 0.0597 BFGS: 66 17:54:35 -1842.031895 0.0602 BFGS: 67 17:54:35 -1842.035933 0.0602 BFGS: 68 17:54:35 -1842.039813 0.0600 BFGS: 69 17:54:36 -1842.044009 0.0596 BFGS: 70 17:54:36 -1842.048228 0.0591 BFGS: 71 17:54:36 -1842.052218 0.0584 BFGS: 72 17:54:36 -1842.056116 0.0576 BFGS: 73 17:54:36 -1842.060133 0.0566 BFGS: 74 17:54:36 -1842.064083 0.0556 BFGS: 75 17:54:36 -1842.067837 0.0544 BFGS: 76 17:54:36 -1842.071681 0.0532 BFGS: 77 17:54:36 -1842.075313 0.0518 BFGS: 78 17:54:37 -1842.078846 0.0505 BFGS: 79 17:54:37 -1842.082331 0.0490 BFGS: 80 17:54:37 -1842.085806 0.0475 BFGS: 81 17:54:37 -1842.094419 0.0459 BFGS: 82 17:54:37 -1842.097039 0.0445 BFGS: 83 17:54:38 -1842.100202 0.0429 BFGS: 84 17:54:38 -1842.105822 0.0412 BFGS: 85 17:54:38 -1842.108777 0.0397 BFGS: 86 17:54:38 -1842.111355 0.0380 BFGS: 87 17:54:38 -1842.119367 0.0365 BFGS: 88 17:54:38 -1842.142555 0.0348 BFGS: 89 17:54:38 -1842.144822 0.0334 BFGS: 90 17:54:38 -1842.147047 0.0318 BFGS: 91 17:54:39 -1842.149217 0.0302 BFGS: 92 17:54:39 -1842.151272 0.0286 BFGS: 93 17:54:39 -1842.153137 0.0269 BFGS: 94 17:54:39 -1842.165054 0.0251 BFGS: 95 17:54:39 -1842.166540 0.0235 BFGS: 96 17:54:39 -1842.172590 0.0220 BFGS: 97 17:54:39 -1842.174030 0.0203 BFGS: 98 17:54:39 -1842.175490 0.0186 BFGS: 99 17:54:39 -1842.176580 0.0169 BFGS: 100 17:54:40 -1842.182913 0.0152 BFGS: 101 17:54:40 -1842.183684 0.0136 BFGS: 102 17:54:40 -1842.184620 0.0119 BFGS: 103 17:54:40 -1842.185096 0.0102 BFGS: 104 17:54:40 -1842.190163 0.0084 BFGS: 105 17:54:40 -1842.190071 0.0066 BFGS: 106 17:54:40 -1842.190364 0.0048 BFGS: 107 17:54:40 -1842.190503 0.0030 BFGS: 108 17:54:40 -1842.190672 0.0011 BFGS: 109 17:54:40 -1842.190686 0.0004 BFGS: 110 17:54:40 -1842.190681 0.0002 BFGS: 111 17:54:40 -1842.190624 0.0001 BFGS: 112 17:54:41 -1842.190670 0.0001 BFGS: 113 17:54:41 -1842.190660 0.0000 BFGS: 114 17:54:41 -1842.190639 0.0000 BFGS: 115 17:54:41 -1842.190673 0.0000 BFGS: 116 17:54:41 -1842.190608 0.0000 BFGS: 117 17:54:41 -1842.190678 0.0000 BFGS: 118 17:54:41 -1842.190683 0.0000 BFGS: 119 17:54:41 -1842.190689 0.0000 BFGS: 120 17:54:41 -1842.190685 0.0000 BFGS: 121 17:54:41 -1842.190656 0.0000 BFGS: 122 17:54:41 -1842.190692 0.0000 BFGS: 123 17:54:41 -1842.190642 0.0000 BFGS: 124 17:54:41 -1842.190665 0.0000 BFGS: 125 17:54:42 -1842.190606 0.0000 BFGS: 126 17:54:42 -1842.190650 0.0000 BFGS: 127 17:54:42 -1842.190667 0.0000 BFGS: 128 17:54:42 -1842.190667 0.0000 BFGS: 129 17:54:42 -1842.190653 0.0000 BFGS: 130 17:54:42 -1842.190665 0.0000 BFGS: 131 17:54:42 -1842.190652 0.0000 BFGS: 132 17:54:42 -1842.190668 0.0000 BFGS: 133 17:54:42 -1842.190671 0.0000 BFGS: 134 17:54:42 -1842.190657 0.0000 BFGS: 135 17:54:43 -1842.190664 0.0000 BFGS: 136 17:54:43 -1842.190671 0.0000 BFGS: 137 17:54:43 -1842.190672 0.0000 BFGS: 138 17:54:43 -1842.190667 0.0000 BFGS: 139 17:54:43 -1842.190681 0.0000 BFGS: 140 17:54:43 -1842.190668 0.0000 BFGS: 141 17:54:43 -1842.190672 0.0000 BFGS: 142 17:54:43 -1842.190670 0.0000 BFGS: 143 17:54:43 -1842.190670 0.0000 BFGS: 144 17:54:43 -1842.190670 0.0000 BFGS: 145 17:54:43 -1842.190670 0.0000 BFGS: 146 17:54:43 -1842.190668 0.0000 BFGS: 147 17:54:44 -1842.190671 0.0000 BFGS: 148 17:54:44 -1842.190662 0.0000 BFGS: 149 17:54:44 -1842.190672 0.0000 BFGS: 150 17:54:44 -1842.190670 0.0000 BFGS: 151 17:54:44 -1842.190670 0.0000 BFGS: 152 17:54:44 -1842.190668 0.0000 BFGS: 153 17:54:44 -1842.190671 0.0000 BFGS: 154 17:54:44 -1842.190662 0.0000 BFGS: 155 17:54:44 -1842.190672 0.0000 BFGS: 156 17:54:44 -1842.190670 0.0000 BFGS: 157 17:54:44 -1842.190669 0.0000 BFGS: 158 17:54:44 -1842.190670 0.0000 BFGS: 159 17:54:44 -1842.190670 0.0000 BFGS: 160 17:54:45 -1842.190670 0.0000 BFGS: 161 17:54:45 -1842.190670 0.0000 BFGS: 162 17:54:45 -1842.190662 0.0000 BFGS: 163 17:54:45 -1842.190668 0.0000 BFGS: 164 17:54:45 -1842.190663 0.0000 BFGS: 165 17:54:45 -1842.190670 0.0000 BFGS: 166 17:54:45 -1842.190670 0.0000 BFGS: 167 17:54:45 -1842.190670 0.0000 BFGS: 168 17:54:45 -1842.190670 0.0000 BFGS: 169 17:54:45 -1842.190669 0.0000 BFGS: 170 17:54:45 -1842.190671 0.0000 BFGS: 171 17:54:45 -1842.190670 0.0000 BFGS: 172 17:54:45 -1842.190669 0.0000 BFGS: 173 17:54:45 -1842.190670 0.0000 BFGS: 174 17:54:45 -1842.190670 0.0000 BFGS: 175 17:54:45 -1842.190670 0.0000 BFGS: 176 17:54:45 -1842.190670 0.0000 BFGS: 177 17:54:45 -1842.190668 0.0000 BFGS: 178 17:54:45 -1842.190671 0.0000 BFGS: 179 17:54:45 -1842.190668 0.0000 BFGS: 180 17:54:46 -1842.190670 0.0000 BFGS: 181 17:54:46 -1842.190670 0.0000 BFGS: 182 17:54:46 -1842.190670 0.0000 BFGS: 183 17:54:46 -1842.190670 0.0000 BFGS: 184 17:54:46 -1842.190670 0.0000 BFGS: 185 17:54:46 -1842.190670 0.0000 BFGS: 186 17:54:46 -1842.190668 0.0000 BFGS: 187 17:54:46 -1842.190671 0.0000 BFGS: 188 17:54:46 -1842.190670 0.0000 BFGS: 189 17:54:47 -1842.190668 0.0000 BFGS: 190 17:54:47 -1842.190670 0.0000 BFGS: 191 17:54:47 -1842.190670 0.0000 BFGS: 192 17:54:47 -1842.190670 0.0000 BFGS: 193 17:54:47 -1842.190669 0.0000 BFGS: 194 17:54:47 -1842.190671 0.0000 BFGS: 195 17:54:47 -1842.190668 0.0000 BFGS: 196 17:54:47 -1842.190670 0.0000 BFGS: 197 17:54:47 -1842.190670 0.0000 BFGS: 198 17:54:48 -1842.190670 0.0000 BFGS: 199 17:54:48 -1842.190668 0.0000 BFGS: 200 17:54:48 -1842.190671 0.0000 BFGS: 201 17:54:48 -1842.190669 0.0000 BFGS: 202 17:54:48 -1842.190670 0.0000 BFGS: 203 17:54:48 -1842.190670 0.0000 BFGS: 204 17:54:48 -1842.190670 0.0000 BFGS: 205 17:54:48 -1842.190668 0.0000 BFGS: 206 17:54:48 -1842.190671 0.0000 BFGS: 207 17:54:48 -1842.190670 0.0000 BFGS: 208 17:54:49 -1842.190668 0.0000 BFGS: 209 17:54:49 -1842.190670 0.0000 BFGS: 210 17:54:49 -1842.190670 0.0000 BFGS: 211 17:54:49 -1842.190669 0.0000 BFGS: 212 17:54:49 -1842.190671 0.0000 BFGS: 213 17:54:49 -1842.190670 0.0000 BFGS: 214 17:54:49 -1842.190668 0.0000 BFGS: 215 17:54:49 -1842.190670 0.0000 BFGS: 216 17:54:49 -1842.190670 0.0000 BFGS: 217 17:54:50 -1842.190671 0.0000 BFGS: 218 17:54:50 -1842.190668 0.0000 BFGS: 219 17:54:50 -1842.190670 0.0000 BFGS: 220 17:54:50 -1842.190668 0.0000 BFGS: 221 17:54:50 -1842.190670 0.0000 BFGS: 222 17:54:50 -1842.190668 0.0000 BFGS: 223 17:54:50 -1842.190670 0.0000 BFGS: 224 17:54:50 -1842.190671 0.0000 BFGS: 225 17:54:50 -1842.190670 0.0000 BFGS: 226 17:54:50 -1842.190669 0.0000 BFGS: 227 17:54:51 -1842.190670 0.0000 BFGS: 228 17:54:51 -1842.190670 0.0000 BFGS: 229 17:54:51 -1842.190670 0.0000 BFGS: 230 17:54:51 -1842.190668 0.0000 BFGS: 231 17:54:51 -1842.190671 0.0000 BFGS: 232 17:54:51 -1842.190670 0.0000 BFGS: 233 17:54:51 -1842.190668 0.0000 BFGS: 234 17:54:52 -1842.190670 0.0000 BFGS: 235 17:54:52 -1842.190670 0.0000 BFGS: 236 17:54:52 -1842.190669 0.0000 BFGS: 237 17:54:52 -1842.190671 0.0000 BFGS: 238 17:54:52 -1842.190670 0.0000 BFGS: 239 17:54:52 -1842.190668 0.0000 BFGS: 240 17:54:52 -1842.190670 0.0000 BFGS: 241 17:54:53 -1842.190670 0.0000 BFGS: 242 17:54:53 -1842.190670 0.0000 BFGS: 243 17:54:53 -1842.190670 0.0000 BFGS: 244 17:54:53 -1842.190670 0.0000 BFGS: 245 17:54:53 -1842.190670 0.0000 BFGS: 246 17:54:53 -1842.190670 0.0000 BFGS: 247 17:54:53 -1842.190668 0.0000 BFGS: 248 17:54:53 -1842.190670 0.0000 BFGS: 249 17:54:54 -1842.190671 0.0000 BFGS: 250 17:54:54 -1842.190668 0.0000 BFGS: 251 17:54:54 -1842.190670 0.0000 BFGS: 252 17:54:54 -1842.190670 0.0000 BFGS: 253 17:54:54 -1842.190668 0.0000 BFGS: 254 17:54:54 -1842.190670 0.0000 BFGS: 255 17:54:54 -1842.190671 0.0000 BFGS: 256 17:54:54 -1842.190668 0.0000 BFGS: 257 17:54:54 -1842.190670 0.0000 BFGS: 258 17:54:54 -1842.190670 0.0000 BFGS: 259 17:54:54 -1842.190670 0.0000 BFGS: 260 17:54:54 -1842.190669 0.0000 BFGS: 261 17:54:54 -1842.190671 0.0000 BFGS: 262 17:54:54 -1842.190670 0.0000 BFGS: 263 17:54:54 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-1842.190670 0.0000 BFGS: 9783 18:08:41 -1842.190669 0.0000 BFGS: 9784 18:08:41 -1842.190670 0.0000 BFGS: 9785 18:08:41 -1842.190670 0.0000 BFGS: 9786 18:08:41 -1842.190670 0.0000 BFGS: 9787 18:08:41 -1842.190670 0.0000 BFGS: 9788 18:08:41 -1842.190670 0.0000 BFGS: 9789 18:08:41 -1842.190668 0.0000 BFGS: 9790 18:08:41 -1842.190670 0.0000 BFGS: 9791 18:08:41 -1842.190670 0.0000 BFGS: 9792 18:08:41 -1842.190671 0.0000 BFGS: 9793 18:08:41 -1842.190668 0.0000 BFGS: 9794 18:08:41 -1842.190670 0.0000 BFGS: 9795 18:08:42 -1842.190670 0.0000 BFGS: 9796 18:08:42 -1842.190668 0.0000 BFGS: 9797 18:08:42 -1842.190670 0.0000 BFGS: 9798 18:08:42 -1842.190671 0.0000 BFGS: 9799 18:08:42 -1842.190668 0.0000 BFGS: 9800 18:08:42 -1842.190670 0.0000 BFGS: 9801 18:08:42 -1842.190670 0.0000 BFGS: 9802 18:08:42 -1842.190670 0.0000 BFGS: 9803 18:08:42 -1842.190668 0.0000 BFGS: 9804 18:08:42 -1842.190671 0.0000 BFGS: 9805 18:08:42 -1842.190668 0.0000 BFGS: 9806 18:08:42 -1842.190670 0.0000 BFGS: 9807 18:08:42 -1842.190670 0.0000 BFGS: 9808 18:08:42 -1842.190670 0.0000 BFGS: 9809 18:08:42 -1842.190668 0.0000 BFGS: 9810 18:08:42 -1842.190671 0.0000 BFGS: 9811 18:08:42 -1842.190670 0.0000 BFGS: 9812 18:08:42 -1842.190668 0.0000 BFGS: 9813 18:08:43 -1842.190670 0.0000 BFGS: 9814 18:08:43 -1842.190670 0.0000 BFGS: 9815 18:08:43 -1842.190670 0.0000 BFGS: 9816 18:08:43 -1842.190670 0.0000 BFGS: 9817 18:08:43 -1842.190670 0.0000 BFGS: 9818 18:08:43 -1842.190670 0.0000 BFGS: 9819 18:08:43 -1842.190668 0.0000 BFGS: 9820 18:08:43 -1842.190670 0.0000 BFGS: 9821 18:08:43 -1842.190670 0.0000 BFGS: 9822 18:08:43 -1842.190671 0.0000 BFGS: 9823 18:08:43 -1842.190668 0.0000 BFGS: 9824 18:08:43 -1842.190670 0.0000 BFGS: 9825 18:08:43 -1842.190669 0.0000 BFGS: 9826 18:08:43 -1842.190670 0.0000 BFGS: 9827 18:08:43 -1842.190670 0.0000 BFGS: 9828 18:08:43 -1842.190671 0.0000 BFGS: 9829 18:08:43 -1842.190668 0.0000 BFGS: 9830 18:08:43 -1842.190670 0.0000 BFGS: 9831 18:08:43 -1842.190670 0.0000 BFGS: 9832 18:08:43 -1842.190669 0.0000 BFGS: 9833 18:08:43 -1842.190671 0.0000 BFGS: 9834 18:08:43 -1842.190670 0.0000 BFGS: 9835 18:08:44 -1842.190668 0.0000 BFGS: 9836 18:08:44 -1842.190670 0.0000 BFGS: 9837 18:08:44 -1842.190670 0.0000 BFGS: 9838 18:08:44 -1842.190670 0.0000 BFGS: 9839 18:08:44 -1842.190669 0.0000 BFGS: 9840 18:08:44 -1842.190671 0.0000 BFGS: 9841 18:08:44 -1842.190670 0.0000 BFGS: 9842 18:08:44 -1842.190668 0.0000 BFGS: 9843 18:08:44 -1842.190670 0.0000 BFGS: 9844 18:08:44 -1842.190670 0.0000 BFGS: 9845 18:08:44 -1842.190668 0.0000 BFGS: 9846 18:08:44 -1842.190671 0.0000 BFGS: 9847 18:08:44 -1842.190670 0.0000 BFGS: 9848 18:08:44 -1842.190668 0.0000 BFGS: 9849 18:08:44 -1842.190670 0.0000 BFGS: 9850 18:08:44 -1842.190670 0.0000 BFGS: 9851 18:08:44 -1842.190670 0.0000 BFGS: 9852 18:08:44 -1842.190670 0.0000 BFGS: 9853 18:08:44 -1842.190670 0.0000 BFGS: 9854 18:08:44 -1842.190670 0.0000 BFGS: 9855 18:08:44 -1842.190668 0.0000 BFGS: 9856 18:08:45 -1842.190670 0.0000 BFGS: 9857 18:08:45 -1842.190671 0.0000 BFGS: 9858 18:08:45 -1842.190668 0.0000 BFGS: 9859 18:08:45 -1842.190670 0.0000 BFGS: 9860 18:08:45 -1842.190670 0.0000 BFGS: 9861 18:08:45 -1842.190670 0.0000 BFGS: 9862 18:08:45 -1842.190668 0.0000 BFGS: 9863 18:08:45 -1842.190671 0.0000 BFGS: 9864 18:08:45 -1842.190668 0.0000 BFGS: 9865 18:08:45 -1842.190670 0.0000 BFGS: 9866 18:08:45 -1842.190670 0.0000 BFGS: 9867 18:08:45 -1842.190670 0.0000 BFGS: 9868 18:08:45 -1842.190669 0.0000 BFGS: 9869 18:08:45 -1842.190671 0.0000 BFGS: 9870 18:08:45 -1842.190670 0.0000 BFGS: 9871 18:08:45 -1842.190668 0.0000 BFGS: 9872 18:08:46 -1842.190670 0.0000 BFGS: 9873 18:08:46 -1842.190670 0.0000 BFGS: 9874 18:08:46 -1842.190670 0.0000 BFGS: 9875 18:08:46 -1842.190668 0.0000 BFGS: 9876 18:08:46 -1842.190671 0.0000 BFGS: 9877 18:08:46 -1842.190670 0.0000 BFGS: 9878 18:08:46 -1842.190668 0.0000 BFGS: 9879 18:08:46 -1842.190670 0.0000 BFGS: 9880 18:08:46 -1842.190670 0.0000 BFGS: 9881 18:08:46 -1842.190668 0.0000 BFGS: 9882 18:08:46 -1842.190671 0.0000 BFGS: 9883 18:08:46 -1842.190670 0.0000 BFGS: 9884 18:08:46 -1842.190668 0.0000 BFGS: 9885 18:08:46 -1842.190670 0.0000 BFGS: 9886 18:08:46 -1842.190670 0.0000 BFGS: 9887 18:08:46 -1842.190670 0.0000 BFGS: 9888 18:08:47 -1842.190670 0.0000 BFGS: 9889 18:08:47 -1842.190670 0.0000 BFGS: 9890 18:08:47 -1842.190670 0.0000 BFGS: 9891 18:08:47 -1842.190669 0.0000 BFGS: 9892 18:08:47 -1842.190670 0.0000 BFGS: 9893 18:08:47 -1842.190670 0.0000 BFGS: 9894 18:08:47 -1842.190671 0.0000 BFGS: 9895 18:08:47 -1842.190668 0.0000 BFGS: 9896 18:08:47 -1842.190670 0.0000 BFGS: 9897 18:08:47 -1842.190670 0.0000 BFGS: 9898 18:08:47 -1842.190668 0.0000 BFGS: 9899 18:08:47 -1842.190671 0.0000 BFGS: 9900 18:08:47 -1842.190668 0.0000 BFGS: 9901 18:08:47 -1842.190670 0.0000 BFGS: 9902 18:08:48 -1842.190670 0.0000 BFGS: 9903 18:08:48 -1842.190670 0.0000 BFGS: 9904 18:08:48 -1842.190668 0.0000 BFGS: 9905 18:08:48 -1842.190671 0.0000 BFGS: 9906 18:08:48 -1842.190670 0.0000 BFGS: 9907 18:08:48 -1842.190668 0.0000 BFGS: 9908 18:08:48 -1842.190670 0.0000 BFGS: 9909 18:08:48 -1842.190670 0.0000 BFGS: 9910 18:08:48 -1842.190670 0.0000 BFGS: 9911 18:08:48 -1842.190668 0.0000 BFGS: 9912 18:08:48 -1842.190671 0.0000 BFGS: 9913 18:08:48 -1842.190670 0.0000 BFGS: 9914 18:08:49 -1842.190668 0.0000 BFGS: 9915 18:08:49 -1842.190670 0.0000 BFGS: 9916 18:08:49 -1842.190670 0.0000 BFGS: 9917 18:08:49 -1842.190670 0.0000 BFGS: 9918 18:08:49 -1842.190670 0.0000 BFGS: 9919 18:08:49 -1842.190670 0.0000 BFGS: 9920 18:08:49 -1842.190668 0.0000 BFGS: 9921 18:08:49 -1842.190670 0.0000 BFGS: 9922 18:08:49 -1842.190670 0.0000 BFGS: 9923 18:08:49 -1842.190671 0.0000 BFGS: 9924 18:08:49 -1842.190668 0.0000 BFGS: 9925 18:08:50 -1842.190670 0.0000 BFGS: 9926 18:08:50 -1842.190670 0.0000 BFGS: 9927 18:08:50 -1842.190669 0.0000 BFGS: 9928 18:08:50 -1842.190670 0.0000 BFGS: 9929 18:08:50 -1842.190671 0.0000 BFGS: 9930 18:08:50 -1842.190668 0.0000 BFGS: 9931 18:08:50 -1842.190670 0.0000 BFGS: 9932 18:08:50 -1842.190670 0.0000 BFGS: 9933 18:08:50 -1842.190669 0.0000 BFGS: 9934 18:08:50 -1842.190670 0.0000 BFGS: 9935 18:08:50 -1842.190671 0.0000 BFGS: 9936 18:08:50 -1842.190668 0.0000 BFGS: 9937 18:08:51 -1842.190670 0.0000 BFGS: 9938 18:08:51 -1842.190670 0.0000 BFGS: 9939 18:08:51 -1842.190670 0.0000 BFGS: 9940 18:08:51 -1842.190668 0.0000 BFGS: 9941 18:08:51 -1842.190671 0.0000 BFGS: 9942 18:08:51 -1842.190670 0.0000 BFGS: 9943 18:08:51 -1842.190668 0.0000 BFGS: 9944 18:08:51 -1842.190670 0.0000 BFGS: 9945 18:08:51 -1842.190670 0.0000 BFGS: 9946 18:08:51 -1842.190670 0.0000 BFGS: 9947 18:08:51 -1842.190668 0.0000 BFGS: 9948 18:08:51 -1842.190671 0.0000 BFGS: 9949 18:08:51 -1842.190670 0.0000 BFGS: 9950 18:08:51 -1842.190669 0.0000 BFGS: 9951 18:08:52 -1842.190670 0.0000 BFGS: 9952 18:08:52 -1842.190670 0.0000 BFGS: 9953 18:08:52 -1842.190670 0.0000 BFGS: 9954 18:08:52 -1842.190670 0.0000 BFGS: 9955 18:08:52 -1842.190670 0.0000 BFGS: 9956 18:08:52 -1842.190668 0.0000 BFGS: 9957 18:08:52 -1842.190670 0.0000 BFGS: 9958 18:08:52 -1842.190670 0.0000 BFGS: 9959 18:08:52 -1842.190671 0.0000 BFGS: 9960 18:08:52 -1842.190668 0.0000 BFGS: 9961 18:08:52 -1842.190670 0.0000 BFGS: 9962 18:08:52 -1842.190670 0.0000 BFGS: 9963 18:08:53 -1842.190668 0.0000 BFGS: 9964 18:08:53 -1842.190670 0.0000 BFGS: 9965 18:08:53 -1842.190671 0.0000 BFGS: 9966 18:08:53 -1842.190668 0.0000 BFGS: 9967 18:08:53 -1842.190670 0.0000 BFGS: 9968 18:08:53 -1842.190670 0.0000 BFGS: 9969 18:08:53 -1842.190670 0.0000 BFGS: 9970 18:08:53 -1842.190668 0.0000 BFGS: 9971 18:08:53 -1842.190671 0.0000 BFGS: 9972 18:08:53 -1842.190668 0.0000 BFGS: 9973 18:08:53 -1842.190670 0.0000 BFGS: 9974 18:08:54 -1842.190670 0.0000 BFGS: 9975 18:08:54 -1842.190670 0.0000 BFGS: 9976 18:08:54 -1842.190668 0.0000 BFGS: 9977 18:08:54 -1842.190671 0.0000 BFGS: 9978 18:08:54 -1842.190670 0.0000 BFGS: 9979 18:08:54 -1842.190668 0.0000 BFGS: 9980 18:08:54 -1842.190670 0.0000 BFGS: 9981 18:08:54 -1842.190670 0.0000 BFGS: 9982 18:08:54 -1842.190670 0.0000 BFGS: 9983 18:08:54 -1842.190670 0.0000 BFGS: 9984 18:08:54 -1842.190670 0.0000 BFGS: 9985 18:08:55 -1842.190670 0.0000 BFGS: 9986 18:08:55 -1842.190668 0.0000 BFGS: 9987 18:08:55 -1842.190670 0.0000 BFGS: 9988 18:08:55 -1842.190670 0.0000 BFGS: 9989 18:08:55 -1842.190671 0.0000 BFGS: 9990 18:08:55 -1842.190668 0.0000 BFGS: 9991 18:08:55 -1842.190670 0.0000 BFGS: 9992 18:08:55 -1842.190669 0.0000 BFGS: 9993 18:08:55 -1842.190670 0.0000 BFGS: 9994 18:08:55 -1842.190670 0.0000 BFGS: 9995 18:08:55 -1842.190671 0.0000 BFGS: 9996 18:08:55 -1842.190668 0.0000 BFGS: 9997 18:08:55 -1842.190670 0.0000 BFGS: 9998 18:08:56 -1842.190670 0.0000 BFGS: 9999 18:08:56 -1842.190669 0.0000 BFGS: 10000 18:08:56 -1842.190671 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0136278663835525e-07 eV/Angstrom Maximum stress component: 1.2553371339171917e-09 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', '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 = [[7.10074411e-01 2.50000000e-01 1.25000000e-01] [7.89925589e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.10074411e-01 3.75000000e-01] [7.50000000e-01 2.89925589e-01 8.75000000e-01] [2.89925589e-01 2.50000000e-01 1.25000000e-01] [2.10074411e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.89925589e-01 8.75000000e-01] [2.50000000e-01 2.10074411e-01 3.75000000e-01] [2.10074411e-01 7.50000000e-01 6.25000000e-01] [2.89925589e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.10074411e-01 8.75000000e-01] [2.50000000e-01 7.89925589e-01 3.75000000e-01] [7.89925589e-01 7.50000000e-01 6.25000000e-01] [7.10074411e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.89925589e-01 3.75000000e-01] [7.50000000e-01 7.10074411e-01 8.75000000e-01] [2.95869132e-01 2.95869132e-01 0.00000000e+00] [2.04130868e-01 2.04130868e-01 5.00000000e-01] [7.04130868e-01 7.95869132e-01 2.50000000e-01] [7.95869132e-01 7.04130868e-01 7.50000000e-01] [2.04130868e-01 2.95869132e-01 7.50000000e-01] [2.95869132e-01 2.04130868e-01 2.50000000e-01] [7.95869132e-01 7.95869132e-01 5.00000000e-01] [7.04130868e-01 7.04130868e-01 5.58820379e-31] [7.04130868e-01 2.04130868e-01 2.50000000e-01] [7.95869132e-01 2.95869132e-01 7.50000000e-01] [2.95869132e-01 7.04130868e-01 0.00000000e+00] [2.04130868e-01 7.95869132e-01 5.00000000e-01] [7.95869132e-01 2.04130868e-01 5.00000000e-01] [7.04130868e-01 2.95869132e-01 1.94446683e-31] [2.04130868e-01 7.04130868e-01 7.50000000e-01] [2.95869132e-01 7.95869132e-01 2.50000000e-01] [1.00000000e+00 3.44366468e-01 6.81489351e-01] [5.00000000e-01 1.55633532e-01 1.81489351e-01] [6.55633532e-01 5.00000000e-01 9.31489351e-01] [8.44366468e-01 4.48736253e-32 4.31489351e-01] [5.00000000e-01 3.44366468e-01 6.85106494e-02] [1.00000000e+00 1.55633532e-01 5.68510649e-01] [8.44366468e-01 5.00000000e-01 8.18510649e-01] [6.55633532e-01 4.98595836e-32 3.18510649e-01] [3.44366468e-01 1.03458636e-31 3.18510649e-01] [1.55633532e-01 5.00000000e-01 8.18510649e-01] [1.55633532e-01 5.85850108e-32 4.31489351e-01] [3.44366468e-01 5.00000000e-01 9.31489351e-01] [5.00000000e-01 8.44366468e-01 1.81489351e-01] [1.00000000e+00 6.55633532e-01 6.81489351e-01] [1.00000000e+00 8.44366468e-01 5.68510649e-01] [5.00000000e-01 6.55633532e-01 6.85106494e-02] [1.00000000e+00 7.07614282e-01 8.27350391e-01] [5.00000000e-01 7.92385718e-01 3.27350391e-01] [2.92385718e-01 5.00000000e-01 7.73503913e-02] [2.07614282e-01 5.50948399e-31 5.77350391e-01] [5.00000000e-01 7.07614282e-01 9.22649609e-01] [1.00000000e+00 7.92385718e-01 4.22649609e-01] [2.07614282e-01 5.00000000e-01 6.72649609e-01] [2.92385718e-01 1.60173912e-31 1.72649609e-01] [7.07614282e-01 0.00000000e+00 1.72649609e-01] [7.92385718e-01 5.00000000e-01 6.72649609e-01] [7.92385718e-01 3.58989002e-31 5.77350391e-01] [7.07614282e-01 5.00000000e-01 7.73503913e-02] [5.00000000e-01 2.07614282e-01 3.27350391e-01] [1.00000000e+00 2.92385718e-01 8.27350391e-01] [1.00000000e+00 2.07614282e-01 4.22649609e-01] [5.00000000e-01 2.92385718e-01 9.22649609e-01] [1.55778622e-01 8.35141326e-01 4.31156997e-01] [3.44221378e-01 6.64858674e-01 9.31156997e-01] [1.64858674e-01 6.55778622e-01 6.81156997e-01] [3.35141326e-01 8.44221378e-01 1.81156997e-01] [3.44221378e-01 8.35141326e-01 3.18843003e-01] [1.55778622e-01 6.64858674e-01 8.18843003e-01] [3.35141326e-01 6.55778622e-01 6.88430033e-02] [1.64858674e-01 8.44221378e-01 5.68843003e-01] [8.44221378e-01 6.64858674e-01 8.18843003e-01] [6.55778622e-01 8.35141326e-01 3.18843003e-01] [8.35141326e-01 8.44221378e-01 5.68843003e-01] [6.64858674e-01 6.55778622e-01 6.88430033e-02] [6.55778622e-01 6.64858674e-01 9.31156997e-01] [8.44221378e-01 8.35141326e-01 4.31156997e-01] [6.64858674e-01 8.44221378e-01 1.81156997e-01] [8.35141326e-01 6.55778622e-01 6.81156997e-01] [6.55778622e-01 3.35141326e-01 9.31156997e-01] [8.44221378e-01 1.64858674e-01 4.31156997e-01] [6.64858674e-01 1.55778622e-01 1.81156997e-01] [8.35141326e-01 3.44221378e-01 6.81156997e-01] [8.44221378e-01 3.35141326e-01 8.18843003e-01] [6.55778622e-01 1.64858674e-01 3.18843003e-01] [8.35141326e-01 1.55778622e-01 5.68843003e-01] [6.64858674e-01 3.44221378e-01 6.88430033e-02] [3.44221378e-01 1.64858674e-01 3.18843003e-01] [1.55778622e-01 3.35141326e-01 8.18843003e-01] [3.35141326e-01 3.44221378e-01 6.88430033e-02] [1.64858674e-01 1.55778622e-01 5.68843003e-01] [1.55778622e-01 1.64858674e-01 4.31156997e-01] [3.44221378e-01 3.35141326e-01 9.31156997e-01] [1.64858674e-01 3.44221378e-01 6.81156997e-01] [3.35141326e-01 1.55778622e-01 1.81156997e-01]] cellpar = Cell([[9.888531551053045, -2.501031794352229e-37, 9.028880676615473e-40], [4.412617246959077e-37, 9.888531551053044, 1.002425935283403e-16], [1.99810265152545e-38, 1.96142656467759e-16, 21.615948655975373]]) forces = [[ 6.41540694e-11 -1.62260055e-48 5.85768913e-51] [-6.41540694e-11 1.62260055e-48 -5.85768913e-51] [ 2.86278455e-48 6.41540694e-11 -7.15205243e-23] [-3.27184063e-23 -6.41540694e-11 -3.57612376e-23] [-6.41540694e-11 1.62260055e-48 -5.85768913e-51] [ 6.41540694e-11 -1.62260055e-48 5.85768913e-51] [-3.27184063e-23 -6.41540694e-11 3.57599370e-23] [ 6.54368127e-23 6.41540694e-11 -3.57599370e-23] [ 6.41540694e-11 -1.62260055e-48 5.85768913e-51] [-6.41540694e-11 1.62260055e-48 -5.85768913e-51] [ 2.86278455e-48 6.41540694e-11 -7.15205243e-23] [-3.27184063e-23 -6.41540694e-11 -6.50346340e-28] [-6.41540694e-11 1.62260055e-48 -5.85768913e-51] [ 6.41540694e-11 -1.62260055e-48 5.85768913e-51] [-3.27184063e-23 -6.41540694e-11 -6.50346340e-28] [ 3.27184063e-23 6.41540694e-11 6.50346340e-28] [ 9.44416080e-09 9.44416080e-09 -3.56648494e-23] [-9.44416080e-09 -9.44416080e-09 3.56648494e-23] [-9.44416080e-09 9.44416080e-09 -1.71928522e-23] [ 9.44416080e-09 -9.44416080e-09 3.84592886e-24] [-9.44416080e-09 9.44416080e-09 -9.97028275e-24] [ 9.44416080e-09 -9.44416080e-09 6.63699643e-24] [ 9.44416080e-09 9.44416080e-09 -3.56648494e-23] [-9.44416080e-09 -9.44416080e-09 3.56648494e-23] [-9.44416080e-09 -9.44416080e-09 5.08983011e-23] [ 9.44416080e-09 9.44416080e-09 -4.92256386e-23] [ 9.44416080e-09 -9.44416080e-09 -9.57378927e-26] [-9.44416080e-09 9.44416080e-09 9.57378927e-26] [ 9.44416080e-09 -9.44416080e-09 -9.57378927e-26] [-9.44416080e-09 9.44416080e-09 9.57378927e-26] [-9.44416080e-09 -9.44416080e-09 2.09346356e-23] [ 9.44416080e-09 9.44416080e-09 -5.29068194e-23] [-6.24054076e-29 9.60640098e-08 1.01362787e-07] [-6.24054076e-29 -9.60640098e-08 1.01362787e-07] [-9.60640098e-08 9.19638950e-25 1.01362787e-07] [ 9.60640098e-08 9.20044586e-25 1.01362787e-07] [-9.36081114e-29 9.60640098e-08 -1.01362787e-07] [ 6.24054076e-29 -9.60640098e-08 -1.01362787e-07] [ 9.60640098e-08 -9.19701356e-25 -1.01362787e-07] [-9.60640098e-08 -9.19857369e-25 -1.01362787e-07] [ 9.60640098e-08 -9.19670153e-25 -1.01362787e-07] [-9.60640098e-08 -9.19763761e-25 -1.01362787e-07] [-9.60640098e-08 9.19670153e-25 1.01362787e-07] [ 9.60640098e-08 9.19763761e-25 1.01362787e-07] [-1.24810815e-28 9.60640098e-08 1.01362787e-07] [-1.24810815e-28 -9.60640098e-08 1.01362787e-07] [ 6.24054076e-29 9.60640098e-08 -1.01362787e-07] [-4.38041668e-45 -9.60640098e-08 -1.01362787e-07] [-1.95016899e-30 1.95340348e-09 3.85981915e-10] [ 3.12027038e-29 -1.95340348e-09 3.85981915e-10] [-1.95340348e-09 3.50239165e-27 3.85981915e-10] [ 1.95340348e-09 3.62720247e-27 3.85981915e-10] [-9.36081114e-29 1.95340348e-09 -3.85981915e-10] [-4.68040557e-29 -1.95340348e-09 -3.85981915e-10] [ 1.95340348e-09 -3.47118895e-27 -3.85981915e-10] [-1.95340348e-09 -3.50239165e-27 -3.85981915e-10] [ 1.95340348e-09 -3.53359435e-27 -3.85981915e-10] [-1.95340348e-09 -3.47118895e-27 -3.85981915e-10] [-1.95340348e-09 3.62720247e-27 3.85981915e-10] [ 1.95340348e-09 3.56479706e-27 3.85981915e-10] [-3.12027038e-29 1.95340348e-09 3.85981915e-10] [ 5.07043937e-29 -1.95340348e-09 3.85981915e-10] [-1.95016899e-29 1.95340348e-09 -3.85981915e-10] [-8.75246538e-47 -1.95340348e-09 -3.85981915e-10] [ 4.14685552e-09 -1.97692676e-09 6.66698666e-09] [-4.14685552e-09 1.97692676e-09 6.66698666e-09] [ 1.97692676e-09 4.14685552e-09 6.66698666e-09] [-1.97692676e-09 -4.14685552e-09 6.66698666e-09] [-4.14685552e-09 -1.97692676e-09 -6.66698666e-09] [ 4.14685552e-09 1.97692676e-09 -6.66698666e-09] [-1.97692676e-09 4.14685552e-09 -6.66698666e-09] [ 1.97692676e-09 -4.14685552e-09 -6.66698666e-09] [-4.14685552e-09 1.97692676e-09 -6.66698666e-09] [ 4.14685552e-09 -1.97692676e-09 -6.66698666e-09] [-1.97692676e-09 -4.14685552e-09 -6.66698666e-09] [ 1.97692676e-09 4.14685552e-09 -6.66698666e-09] [ 4.14685552e-09 1.97692676e-09 6.66698666e-09] [-4.14685552e-09 -1.97692676e-09 6.66698666e-09] [ 1.97692676e-09 -4.14685552e-09 6.66698666e-09] [-1.97692676e-09 4.14685552e-09 6.66698666e-09] [ 4.14685552e-09 -1.97692676e-09 6.66698666e-09] [-4.14685552e-09 1.97692676e-09 6.66698666e-09] [ 1.97692676e-09 4.14685552e-09 6.66698666e-09] [-1.97692676e-09 -4.14685552e-09 6.66698666e-09] [-4.14685552e-09 -1.97692676e-09 -6.66698666e-09] [ 4.14685552e-09 1.97692676e-09 -6.66698666e-09] [-1.97692676e-09 4.14685552e-09 -6.66698666e-09] [ 1.97692676e-09 -4.14685552e-09 -6.66698666e-09] [-4.14685552e-09 1.97692676e-09 -6.66698666e-09] [ 4.14685552e-09 -1.97692676e-09 -6.66698666e-09] [-1.97692676e-09 -4.14685552e-09 -6.66698666e-09] [ 1.97692676e-09 4.14685552e-09 -6.66698666e-09] [ 4.14685552e-09 1.97692676e-09 6.66698666e-09] [-4.14685552e-09 -1.97692676e-09 6.66698666e-09] [ 1.97692676e-09 -4.14685552e-09 6.66698666e-09] [-1.97692676e-09 4.14685552e-09 6.66698666e-09]] stress = [ 5.40808512e-10 5.40808512e-10 1.25533713e-09 -3.35656544e-26 5.04493357e-48 7.38156872e-64] energy per atom = -19.189486158591105 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1