element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 18:57:52 -1817.157924 4.1209 BFGS: 1 18:57:52 -1824.989469 2.2570 BFGS: 2 18:57:52 -1827.558127 0.6717 BFGS: 3 18:57:52 -1827.810564 0.4239 BFGS: 4 18:57:52 -1827.871961 0.2898 BFGS: 5 18:57:52 -1827.915274 0.2715 BFGS: 6 18:57:53 -1827.932394 0.2521 BFGS: 7 18:57:53 -1827.951056 0.2354 BFGS: 8 18:57:53 -1827.973435 0.2159 BFGS: 9 18:57:53 -1828.000507 0.1960 BFGS: 10 18:57:53 -1828.022662 0.1828 BFGS: 11 18:57:53 -1828.030695 0.1782 BFGS: 12 18:57:53 -1828.043854 0.1726 BFGS: 13 18:57:53 -1828.064239 0.2061 BFGS: 14 18:57:53 -1828.087122 0.2191 BFGS: 15 18:57:53 -1828.104520 0.1778 BFGS: 16 18:57:53 -1828.119173 0.0972 BFGS: 17 18:57:53 -1828.128622 0.0914 BFGS: 18 18:57:53 -1828.142616 0.1164 BFGS: 19 18:57:53 -1828.155675 0.1194 BFGS: 20 18:57:54 -1828.156951 0.1263 BFGS: 21 18:57:54 -1828.164868 0.0952 BFGS: 22 18:57:54 -1828.168081 0.1064 BFGS: 23 18:57:54 -1828.178403 0.1297 BFGS: 24 18:57:54 -1828.188150 0.1630 BFGS: 25 18:57:54 -1828.199364 0.1521 BFGS: 26 18:57:54 -1828.208228 0.0931 BFGS: 27 18:57:54 -1828.211129 0.0460 BFGS: 28 18:57:54 -1828.213036 0.0433 BFGS: 29 18:57:54 -1828.214652 0.0447 BFGS: 30 18:57:54 -1828.216370 0.0455 BFGS: 31 18:57:54 -1828.217778 0.0449 BFGS: 32 18:57:54 -1828.219014 0.0434 BFGS: 33 18:57:55 -1828.220011 0.0416 BFGS: 34 18:57:55 -1828.220741 0.0428 BFGS: 35 18:57:55 -1828.221877 0.0390 BFGS: 36 18:57:55 -1828.223476 0.0545 BFGS: 37 18:57:56 -1828.225961 0.0694 BFGS: 38 18:57:56 -1828.231235 0.0688 BFGS: 39 18:57:56 -1828.233857 0.0455 BFGS: 40 18:57:56 -1828.233946 0.0249 BFGS: 41 18:57:56 -1828.234213 0.0167 BFGS: 42 18:57:56 -1828.234241 0.0179 BFGS: 43 18:57:57 -1828.234258 0.0184 BFGS: 44 18:57:57 -1828.234273 0.0188 BFGS: 45 18:57:57 -1828.234317 0.0192 BFGS: 46 18:57:57 -1828.234484 0.0196 BFGS: 47 18:57:57 -1828.233569 0.0232 BFGS: 48 18:57:58 -1828.233896 0.0257 BFGS: 49 18:57:58 -1828.232157 0.0189 BFGS: 50 18:57:58 -1828.232276 0.0163 BFGS: 51 18:57:59 -1828.232379 0.0166 BFGS: 52 18:57:59 -1828.232553 0.0189 BFGS: 53 18:57:59 -1828.232799 0.0205 BFGS: 54 18:57:59 -1828.233157 0.0203 BFGS: 55 18:57:59 -1828.233561 0.0228 BFGS: 56 18:57:59 -1828.244490 0.0259 BFGS: 57 18:58:00 -1828.245010 0.0231 BFGS: 58 18:58:00 -1828.245350 0.0124 BFGS: 59 18:58:00 -1828.245439 0.0076 BFGS: 60 18:58:01 -1828.245469 0.0034 BFGS: 61 18:58:01 -1828.245480 0.0012 BFGS: 62 18:58:01 -1828.245484 0.0004 BFGS: 63 18:58:01 -1828.245498 0.0001 BFGS: 64 18:58:02 -1828.245474 0.0000 BFGS: 65 18:58:02 -1828.245468 0.0000 BFGS: 66 18:58:02 -1828.245458 0.0000 BFGS: 67 18:58:02 -1828.245468 0.0000 BFGS: 68 18:58:02 -1828.245464 0.0000 BFGS: 69 18:58:03 -1828.245474 0.0000 BFGS: 70 18:58:03 -1828.245456 0.0000 BFGS: 71 18:58:03 -1828.245472 0.0000 BFGS: 72 18:58:03 -1828.245466 0.0000 BFGS: 73 18:58:03 -1828.245460 0.0000 BFGS: 74 18:58:04 -1828.245452 0.0000 BFGS: 75 18:58:04 -1828.245472 0.0000 BFGS: 76 18:58:04 -1828.245463 0.0000 BFGS: 77 18:58:05 -1828.245454 0.0000 BFGS: 78 18:58:05 -1828.245462 0.0000 BFGS: 79 18:58:05 -1828.245455 0.0000 BFGS: 80 18:58:05 -1828.245456 0.0000 BFGS: 81 18:58:06 -1828.245463 0.0000 BFGS: 82 18:58:06 -1828.245459 0.0000 BFGS: 83 18:58:06 -1828.245461 0.0000 BFGS: 84 18:58:06 -1828.245455 0.0000 BFGS: 85 18:58:06 -1828.245467 0.0000 BFGS: 86 18:58:07 -1828.245453 0.0000 BFGS: 87 18:58:07 -1828.245455 0.0000 BFGS: 88 18:58:07 -1828.245468 0.0000 BFGS: 89 18:58:07 -1828.245454 0.0000 BFGS: 90 18:58:07 -1828.245455 0.0000 BFGS: 91 18:58:08 -1828.245463 0.0000 BFGS: 92 18:58:08 -1828.245468 0.0000 BFGS: 93 18:58:08 -1828.245456 0.0000 BFGS: 94 18:58:08 -1828.245463 0.0000 BFGS: 95 18:58:09 -1828.245456 0.0000 BFGS: 96 18:58:09 -1828.245464 0.0000 BFGS: 97 18:58:09 -1828.245462 0.0000 BFGS: 98 18:58:09 -1828.245462 0.0000 BFGS: 99 18:58:10 -1828.245463 0.0000 BFGS: 100 18:58:10 -1828.245463 0.0000 BFGS: 101 18:58:10 -1828.245455 0.0000 BFGS: 102 18:58:10 -1828.245459 0.0000 BFGS: 103 18:58:10 -1828.245461 0.0000 BFGS: 104 18:58:11 -1828.245466 0.0000 BFGS: 105 18:58:11 -1828.245454 0.0000 BFGS: 106 18:58:11 -1828.245464 0.0000 BFGS: 107 18:58:11 -1828.245464 0.0000 BFGS: 108 18:58:11 -1828.245459 0.0000 BFGS: 109 18:58:11 -1828.245466 0.0000 BFGS: 110 18:58:12 -1828.245454 0.0000 BFGS: 111 18:58:12 -1828.245464 0.0000 BFGS: 112 18:58:12 -1828.245455 0.0000 BFGS: 113 18:58:12 -1828.245466 0.0000 BFGS: 114 18:58:12 -1828.245464 0.0000 BFGS: 115 18:58:13 -1828.245456 0.0000 BFGS: 116 18:58:13 -1828.245463 0.0000 BFGS: 117 18:58:13 -1828.245458 0.0000 BFGS: 118 18:58:13 -1828.245465 0.0000 BFGS: 119 18:58:13 -1828.245456 0.0000 BFGS: 120 18:58:13 -1828.245466 0.0000 BFGS: 121 18:58:13 -1828.245461 0.0000 BFGS: 122 18:58:14 -1828.245456 0.0000 BFGS: 123 18:58:14 -1828.245466 0.0000 BFGS: 124 18:58:14 -1828.245458 0.0000 BFGS: 125 18:58:14 -1828.245462 0.0000 BFGS: 126 18:58:14 -1828.245464 0.0000 BFGS: 127 18:58:14 -1828.245459 0.0000 BFGS: 128 18:58:14 -1828.245466 0.0000 BFGS: 129 18:58:14 -1828.245454 0.0000 BFGS: 130 18:58:15 -1828.245464 0.0000 BFGS: 131 18:58:15 -1828.245463 0.0000 BFGS: 132 18:58:15 -1828.245457 0.0000 BFGS: 133 18:58:15 -1828.245467 0.0000 BFGS: 134 18:58:15 -1828.245463 0.0000 BFGS: 135 18:58:15 -1828.245459 0.0000 BFGS: 136 18:58:15 -1828.245466 0.0000 BFGS: 137 18:58:15 -1828.245455 0.0000 BFGS: 138 18:58:15 -1828.245465 0.0000 BFGS: 139 18:58:15 -1828.245463 0.0000 BFGS: 140 18:58:15 -1828.245459 0.0000 BFGS: 141 18:58:15 -1828.245463 0.0000 BFGS: 142 18:58:16 -1828.245465 0.0000 BFGS: 143 18:58:16 -1828.245455 0.0000 BFGS: 144 18:58:16 -1828.245456 0.0000 BFGS: 145 18:58:16 -1828.245463 0.0000 BFGS: 146 18:58:16 -1828.245456 0.0000 BFGS: 147 18:58:16 -1828.245465 0.0000 BFGS: 148 18:58:16 -1828.245467 0.0000 BFGS: 149 18:58:16 -1828.245456 0.0000 BFGS: 150 18:58:17 -1828.245463 0.0000 BFGS: 151 18:58:17 -1828.245456 0.0000 BFGS: 152 18:58:17 -1828.245464 0.0000 BFGS: 153 18:58:17 -1828.245464 0.0000 BFGS: 154 18:58:17 -1828.245459 0.0000 BFGS: 155 18:58:17 -1828.245463 0.0000 BFGS: 156 18:58:17 -1828.245457 0.0000 BFGS: 157 18:58:17 -1828.245463 0.0000 BFGS: 158 18:58:17 -1828.245456 0.0000 BFGS: 159 18:58:18 -1828.245466 0.0000 BFGS: 160 18:58:18 -1828.245463 0.0000 BFGS: 161 18:58:18 -1828.245457 0.0000 BFGS: 162 18:58:18 -1828.245463 0.0000 BFGS: 163 18:58:18 -1828.245459 0.0000 BFGS: 164 18:58:18 -1828.245462 0.0000 BFGS: 165 18:58:18 -1828.245463 0.0000 BFGS: 166 18:58:18 -1828.245465 0.0000 BFGS: 167 18:58:18 -1828.245456 0.0000 BFGS: 168 18:58:18 -1828.245463 0.0000 BFGS: 169 18:58:19 -1828.245457 0.0000 BFGS: 170 18:58:19 -1828.245464 0.0000 BFGS: 171 18:58:19 -1828.245466 0.0000 BFGS: 172 18:58:19 -1828.245456 0.0000 BFGS: 173 18:58:19 -1828.245463 0.0000 BFGS: 174 18:58:19 -1828.245464 0.0000 BFGS: 175 18:58:19 -1828.245456 0.0000 BFGS: 176 18:58:19 -1828.245467 0.0000 BFGS: 177 18:58:19 -1828.245455 0.0000 BFGS: 178 18:58:19 -1828.245464 0.0000 BFGS: 179 18:58:20 -1828.245456 0.0000 BFGS: 180 18:58:20 -1828.245464 0.0000 BFGS: 181 18:58:20 -1828.245466 0.0000 BFGS: 182 18:58:20 -1828.245454 0.0000 BFGS: 183 18:58:20 -1828.245464 0.0000 BFGS: 184 18:58:20 -1828.245459 0.0000 BFGS: 185 18:58:20 -1828.245466 0.0000 BFGS: 186 18:58:20 -1828.245463 0.0000 BFGS: 187 18:58:20 -1828.245457 0.0000 BFGS: 188 18:58:21 -1828.245464 0.0000 BFGS: 189 18:58:21 -1828.245466 0.0000 BFGS: 190 18:58:21 -1828.245456 0.0000 BFGS: 191 18:58:21 -1828.245463 0.0000 BFGS: 192 18:58:21 -1828.245457 0.0000 BFGS: 193 18:58:21 -1828.245467 0.0000 BFGS: 194 18:58:21 -1828.245455 0.0000 BFGS: 195 18:58:21 -1828.245466 0.0000 BFGS: 196 18:58:21 -1828.245463 0.0000 BFGS: 197 18:58:22 -1828.245457 0.0000 BFGS: 198 18:58:22 -1828.245463 0.0000 BFGS: 199 18:58:22 -1828.245465 0.0000 BFGS: 200 18:58:22 -1828.245456 0.0000 BFGS: 201 18:58:22 -1828.245456 0.0000 BFGS: 202 18:58:22 -1828.245464 0.0000 BFGS: 203 18:58:22 -1828.245459 0.0000 BFGS: 204 18:58:22 -1828.245463 0.0000 BFGS: 205 18:58:22 -1828.245462 0.0000 BFGS: 206 18:58:22 -1828.245459 0.0000 BFGS: 207 18:58:23 -1828.245464 0.0000 BFGS: 208 18:58:23 -1828.245461 0.0000 BFGS: 209 18:58:23 -1828.245463 0.0000 BFGS: 210 18:58:23 -1828.245462 0.0000 BFGS: 211 18:58:23 -1828.245459 0.0000 BFGS: 212 18:58:23 -1828.245463 0.0000 BFGS: 213 18:58:23 -1828.245454 0.0000 BFGS: 214 18:58:23 -1828.245467 0.0000 BFGS: 215 18:58:23 -1828.245456 0.0000 BFGS: 216 18:58:24 -1828.245464 0.0000 BFGS: 217 18:58:24 -1828.245467 0.0000 BFGS: 218 18:58:24 -1828.245463 0.0000 BFGS: 219 18:58:24 -1828.245456 0.0000 BFGS: 220 18:58:24 -1828.245467 0.0000 BFGS: 221 18:58:24 -1828.245454 0.0000 BFGS: 222 18:58:24 -1828.245466 0.0000 BFGS: 223 18:58:24 -1828.245456 0.0000 BFGS: 224 18:58:25 -1828.245463 0.0000 BFGS: 225 18:58:25 -1828.245457 0.0000 BFGS: 226 18:58:25 -1828.245464 0.0000 BFGS: 227 18:58:25 -1828.245459 0.0000 BFGS: 228 18:58:25 -1828.245466 0.0000 BFGS: 229 18:58:25 -1828.245461 0.0000 BFGS: 230 18:58:25 -1828.245456 0.0000 BFGS: 231 18:58:25 -1828.245466 0.0000 BFGS: 232 18:58:26 -1828.245462 0.0000 BFGS: 233 18:58:26 -1828.245456 0.0000 BFGS: 234 18:58:26 -1828.245466 0.0000 BFGS: 235 18:58:26 -1828.245456 0.0000 BFGS: 236 18:58:26 -1828.245466 0.0000 BFGS: 237 18:58:26 -1828.245454 0.0000 BFGS: 238 18:58:26 -1828.245464 0.0000 BFGS: 239 18:58:26 -1828.245469 0.0000 BFGS: 240 18:58:26 -1828.245463 0.0000 BFGS: 241 18:58:26 -1828.245454 0.0000 BFGS: 242 18:58:27 -1828.245467 0.0000 BFGS: 243 18:58:27 -1828.245455 0.0000 BFGS: 244 18:58:27 -1828.245463 0.0000 BFGS: 245 18:58:27 -1828.245458 0.0000 BFGS: 246 18:58:27 -1828.245463 0.0000 BFGS: 247 18:58:27 -1828.245456 0.0000 BFGS: 248 18:58:27 -1828.245464 0.0000 BFGS: 249 18:58:27 -1828.245466 0.0000 BFGS: 250 18:58:28 -1828.245464 0.0000 BFGS: 251 18:58:28 -1828.245454 0.0000 BFGS: 252 18:58:28 -1828.245466 0.0000 BFGS: 253 18:58:28 -1828.245456 0.0000 BFGS: 254 18:58:28 -1828.245464 0.0000 BFGS: 255 18:58:28 -1828.245459 0.0000 BFGS: 256 18:58:28 -1828.245463 0.0000 BFGS: 257 18:58:28 -1828.245464 0.0000 BFGS: 258 18:58:28 -1828.245456 0.0000 BFGS: 259 18:58:29 -1828.245466 0.0000 BFGS: 260 18:58:29 -1828.245454 0.0000 BFGS: 261 18:58:29 -1828.245466 0.0000 BFGS: 262 18:58:29 -1828.245456 0.0000 BFGS: 263 18:58:29 -1828.245464 0.0000 BFGS: 264 18:58:29 -1828.245458 0.0000 BFGS: 265 18:58:29 -1828.245463 0.0000 BFGS: 266 18:58:29 -1828.245464 0.0000 BFGS: 267 18:58:30 -1828.245456 0.0000 BFGS: 268 18:58:30 -1828.245466 0.0000 BFGS: 269 18:58:30 -1828.245454 0.0000 BFGS: 270 18:58:30 -1828.245464 0.0000 BFGS: 271 18:58:30 -1828.245469 0.0000 BFGS: 272 18:58:30 -1828.245463 0.0000 BFGS: 273 18:58:30 -1828.245454 0.0000 BFGS: 274 18:58:30 -1828.245466 0.0000 BFGS: 275 18:58:31 -1828.245455 0.0000 BFGS: 276 18:58:31 -1828.245466 0.0000 BFGS: 277 18:58:31 -1828.245457 0.0000 BFGS: 278 18:58:31 -1828.245464 0.0000 BFGS: 279 18:58:31 -1828.245466 0.0000 BFGS: 280 18:58:31 -1828.245454 0.0000 BFGS: 281 18:58:31 -1828.245466 0.0000 BFGS: 282 18:58:31 -1828.245456 0.0000 BFGS: 283 18:58:32 -1828.245463 0.0000 BFGS: 284 18:58:32 -1828.245464 0.0000 BFGS: 285 18:58:32 -1828.245456 0.0000 BFGS: 286 18:58:32 -1828.245464 0.0000 BFGS: 287 18:58:32 -1828.245462 0.0000 BFGS: 288 18:58:32 -1828.245461 0.0000 BFGS: 289 18:58:32 -1828.245456 0.0000 BFGS: 290 18:58:32 -1828.245466 0.0000 BFGS: 291 18:58:33 -1828.245463 0.0000 BFGS: 292 18:58:33 -1828.245454 0.0000 BFGS: 293 18:58:33 -1828.245467 0.0000 BFGS: 294 18:58:33 -1828.245455 0.0000 BFGS: 295 18:58:33 -1828.245467 0.0000 BFGS: 296 18:58:33 -1828.245454 0.0000 BFGS: 297 18:58:33 -1828.245466 0.0000 BFGS: 298 18:58:33 -1828.245456 0.0000 BFGS: 299 18:58:34 -1828.245464 0.0000 BFGS: 300 18:58:34 -1828.245464 0.0000 BFGS: 301 18:58:34 -1828.245466 0.0000 BFGS: 302 18:58:34 -1828.245455 0.0000 BFGS: 303 18:58:34 -1828.245464 0.0000 BFGS: 304 18:58:34 -1828.245457 0.0000 BFGS: 305 18:58:34 -1828.245463 0.0000 BFGS: 306 18:58:34 -1828.245464 0.0000 BFGS: 307 18:58:35 -1828.245461 0.0000 BFGS: 308 18:58:35 -1828.245462 0.0000 BFGS: 309 18:58:35 -1828.245456 0.0000 BFGS: 310 18:58:35 -1828.245466 0.0000 BFGS: 311 18:58:35 -1828.245454 0.0000 BFGS: 312 18:58:35 -1828.245464 0.0000 BFGS: 313 18:58:35 -1828.245459 0.0000 BFGS: 314 18:58:36 -1828.245463 0.0000 BFGS: 315 18:58:36 -1828.245466 0.0000 BFGS: 316 18:58:36 -1828.245454 0.0000 BFGS: 317 18:58:36 -1828.245466 0.0000 BFGS: 318 18:58:36 -1828.245456 0.0000 BFGS: 319 18:58:36 -1828.245463 0.0000 BFGS: 320 18:58:36 -1828.245464 0.0000 BFGS: 321 18:58:37 -1828.245456 0.0000 BFGS: 322 18:58:37 -1828.245466 0.0000 BFGS: 323 18:58:37 -1828.245457 0.0000 BFGS: 324 18:58:37 -1828.245464 0.0000 BFGS: 325 18:58:37 -1828.245463 0.0000 BFGS: 326 18:58:38 -1828.245459 0.0000 BFGS: 327 18:58:38 -1828.245462 0.0000 BFGS: 328 18:58:38 -1828.245456 0.0000 BFGS: 329 18:58:38 -1828.245466 0.0000 BFGS: 330 18:58:38 -1828.245455 0.0000 BFGS: 331 18:58:39 -1828.245466 0.0000 BFGS: 332 18:58:39 -1828.245457 0.0000 BFGS: 333 18:58:39 -1828.245464 0.0000 BFGS: 334 18:58:39 -1828.245466 0.0000 BFGS: 335 18:58:39 -1828.245454 0.0000 BFGS: 336 18:58:39 -1828.245466 0.0000 BFGS: 337 18:58:40 -1828.245456 0.0000 BFGS: 338 18:58:40 -1828.245464 0.0000 BFGS: 339 18:58:40 -1828.245466 0.0000 BFGS: 340 18:58:40 -1828.245463 0.0000 BFGS: 341 18:58:40 -1828.245454 0.0000 BFGS: 342 18:58:40 -1828.245467 0.0000 BFGS: 343 18:58:40 -1828.245456 0.0000 BFGS: 344 18:58:41 -1828.245464 0.0000 BFGS: 345 18:58:41 -1828.245456 0.0000 BFGS: 346 18:58:41 -1828.245463 0.0000 BFGS: 347 18:58:41 -1828.245464 0.0000 BFGS: 348 18:58:41 -1828.245456 0.0000 BFGS: 349 18:58:41 -1828.245466 0.0000 BFGS: 350 18:58:41 -1828.245457 0.0000 BFGS: 351 18:58:42 -1828.245464 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-1828.245457 0.0000 BFGS: 9894 19:10:07 -1828.245463 0.0000 BFGS: 9895 19:10:07 -1828.245463 0.0000 BFGS: 9896 19:10:07 -1828.245460 0.0000 BFGS: 9897 19:10:07 -1828.245463 0.0000 BFGS: 9898 19:10:07 -1828.245463 0.0000 BFGS: 9899 19:10:07 -1828.245459 0.0000 BFGS: 9900 19:10:07 -1828.245464 0.0000 BFGS: 9901 19:10:07 -1828.245454 0.0000 BFGS: 9902 19:10:07 -1828.245463 0.0000 BFGS: 9903 19:10:07 -1828.245459 0.0000 BFGS: 9904 19:10:07 -1828.245464 0.0000 BFGS: 9905 19:10:07 -1828.245457 0.0000 BFGS: 9906 19:10:07 -1828.245464 0.0000 BFGS: 9907 19:10:07 -1828.245463 0.0000 BFGS: 9908 19:10:07 -1828.245461 0.0000 BFGS: 9909 19:10:08 -1828.245463 0.0000 BFGS: 9910 19:10:08 -1828.245461 0.0000 BFGS: 9911 19:10:08 -1828.245459 0.0000 BFGS: 9912 19:10:08 -1828.245463 0.0000 BFGS: 9913 19:10:08 -1828.245454 0.0000 BFGS: 9914 19:10:08 -1828.245465 0.0000 BFGS: 9915 19:10:08 -1828.245459 0.0000 BFGS: 9916 19:10:08 -1828.245463 0.0000 BFGS: 9917 19:10:08 -1828.245462 0.0000 BFGS: 9918 19:10:08 -1828.245462 0.0000 BFGS: 9919 19:10:08 -1828.245463 0.0000 BFGS: 9920 19:10:08 -1828.245463 0.0000 BFGS: 9921 19:10:08 -1828.245457 0.0000 BFGS: 9922 19:10:08 -1828.245463 0.0000 BFGS: 9923 19:10:08 -1828.245456 0.0000 BFGS: 9924 19:10:08 -1828.245467 0.0000 BFGS: 9925 19:10:08 -1828.245456 0.0000 BFGS: 9926 19:10:08 -1828.245462 0.0000 BFGS: 9927 19:10:08 -1828.245459 0.0000 BFGS: 9928 19:10:08 -1828.245463 0.0000 BFGS: 9929 19:10:08 -1828.245463 0.0000 BFGS: 9930 19:10:08 -1828.245457 0.0000 BFGS: 9931 19:10:09 -1828.245464 0.0000 BFGS: 9932 19:10:09 -1828.245459 0.0000 BFGS: 9933 19:10:09 -1828.245463 0.0000 BFGS: 9934 19:10:09 -1828.245465 0.0000 BFGS: 9935 19:10:09 -1828.245456 0.0000 BFGS: 9936 19:10:09 -1828.245463 0.0000 BFGS: 9937 19:10:09 -1828.245459 0.0000 BFGS: 9938 19:10:09 -1828.245464 0.0000 BFGS: 9939 19:10:09 -1828.245462 0.0000 BFGS: 9940 19:10:09 -1828.245459 0.0000 BFGS: 9941 19:10:09 -1828.245464 0.0000 BFGS: 9942 19:10:09 -1828.245456 0.0000 BFGS: 9943 19:10:09 -1828.245465 0.0000 BFGS: 9944 19:10:09 -1828.245464 0.0000 BFGS: 9945 19:10:09 -1828.245459 0.0000 BFGS: 9946 19:10:09 -1828.245463 0.0000 BFGS: 9947 19:10:09 -1828.245457 0.0000 BFGS: 9948 19:10:09 -1828.245463 0.0000 BFGS: 9949 19:10:09 -1828.245463 0.0000 BFGS: 9950 19:10:09 -1828.245458 0.0000 BFGS: 9951 19:10:09 -1828.245464 0.0000 BFGS: 9952 19:10:09 -1828.245457 0.0000 BFGS: 9953 19:10:10 -1828.245463 0.0000 BFGS: 9954 19:10:10 -1828.245463 0.0000 BFGS: 9955 19:10:10 -1828.245460 0.0000 BFGS: 9956 19:10:10 -1828.245463 0.0000 BFGS: 9957 19:10:10 -1828.245456 0.0000 BFGS: 9958 19:10:10 -1828.245464 0.0000 BFGS: 9959 19:10:10 -1828.245457 0.0000 BFGS: 9960 19:10:10 -1828.245463 0.0000 BFGS: 9961 19:10:10 -1828.245463 0.0000 BFGS: 9962 19:10:10 -1828.245459 0.0000 BFGS: 9963 19:10:10 -1828.245464 0.0000 BFGS: 9964 19:10:10 -1828.245457 0.0000 BFGS: 9965 19:10:10 -1828.245464 0.0000 BFGS: 9966 19:10:10 -1828.245456 0.0000 BFGS: 9967 19:10:10 -1828.245463 0.0000 BFGS: 9968 19:10:10 -1828.245465 0.0000 BFGS: 9969 19:10:10 -1828.245459 0.0000 BFGS: 9970 19:10:10 -1828.245463 0.0000 BFGS: 9971 19:10:10 -1828.245459 0.0000 BFGS: 9972 19:10:10 -1828.245463 0.0000 BFGS: 9973 19:10:10 -1828.245462 0.0000 BFGS: 9974 19:10:10 -1828.245459 0.0000 BFGS: 9975 19:10:10 -1828.245464 0.0000 BFGS: 9976 19:10:11 -1828.245459 0.0000 BFGS: 9977 19:10:11 -1828.245464 0.0000 BFGS: 9978 19:10:11 -1828.245454 0.0000 BFGS: 9979 19:10:11 -1828.245463 0.0000 BFGS: 9980 19:10:11 -1828.245466 0.0000 BFGS: 9981 19:10:11 -1828.245455 0.0000 BFGS: 9982 19:10:11 -1828.245463 0.0000 BFGS: 9983 19:10:11 -1828.245461 0.0000 BFGS: 9984 19:10:11 -1828.245463 0.0000 BFGS: 9985 19:10:11 -1828.245461 0.0000 BFGS: 9986 19:10:11 -1828.245459 0.0000 BFGS: 9987 19:10:11 -1828.245464 0.0000 BFGS: 9988 19:10:11 -1828.245456 0.0000 BFGS: 9989 19:10:11 -1828.245465 0.0000 BFGS: 9990 19:10:11 -1828.245463 0.0000 BFGS: 9991 19:10:11 -1828.245456 0.0000 BFGS: 9992 19:10:11 -1828.245467 0.0000 BFGS: 9993 19:10:11 -1828.245456 0.0000 BFGS: 9994 19:10:11 -1828.245462 0.0000 BFGS: 9995 19:10:11 -1828.245467 0.0000 BFGS: 9996 19:10:12 -1828.245459 0.0000 BFGS: 9997 19:10:12 -1828.245463 0.0000 BFGS: 9998 19:10:12 -1828.245457 0.0000 BFGS: 9999 19:10:12 -1828.245463 0.0000 BFGS: 10000 19:10:12 -1828.245463 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.12118664763918e-07 eV/Angstrom Maximum stress component: 2.768861002485852e-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 = [[7.25810369e-32 5.00000000e-01 1.75547411e-01] [5.00000000e-01 1.00000000e+00 1.75547411e-01] [5.00000000e-01 1.00000000e+00 8.24452589e-01] [0.00000000e+00 5.00000000e-01 8.24452589e-01] [9.16345261e-01 4.16345261e-01 5.40047755e-33] [8.36547391e-02 5.83654739e-01 0.00000000e+00] [5.83654739e-01 9.16345261e-01 5.09187884e-33] [4.16345261e-01 8.36547391e-02 7.71496794e-34] [3.20034517e-01 4.83124234e-02 5.00000000e-01] [6.79965483e-01 9.51687577e-01 5.00000000e-01] [9.51687577e-01 3.20034517e-01 5.00000000e-01] [4.83124234e-02 6.79965483e-01 5.00000000e-01] [1.79965483e-01 5.48312423e-01 5.00000000e-01] [8.20034517e-01 4.51687577e-01 5.00000000e-01] [5.48312423e-01 8.20034517e-01 5.00000000e-01] [4.51687577e-01 1.79965483e-01 5.00000000e-01] [4.59770302e-02 1.04523313e-01 5.00000000e-01] [9.54022970e-01 8.95476687e-01 5.00000000e-01] [8.95476687e-01 4.59770302e-02 5.00000000e-01] [1.04523313e-01 9.54022970e-01 5.00000000e-01] [4.54022970e-01 6.04523313e-01 5.00000000e-01] [5.45977030e-01 3.95476687e-01 5.00000000e-01] [6.04523313e-01 5.45977030e-01 5.00000000e-01] [3.95476687e-01 4.54022970e-01 5.00000000e-01] [8.21223643e-01 3.21223643e-01 3.49903595e-01] [1.78776357e-01 6.78776357e-01 3.49903595e-01] [6.78776357e-01 8.21223643e-01 3.49903595e-01] [3.21223643e-01 1.78776357e-01 3.49903595e-01] [6.78776357e-01 8.21223643e-01 6.50096405e-01] [3.21223643e-01 1.78776357e-01 6.50096405e-01] [8.21223643e-01 3.21223643e-01 6.50096405e-01] [1.78776357e-01 6.78776357e-01 6.50096405e-01] [3.43323939e-01 4.43467622e-02 2.33380754e-01] [6.56676061e-01 9.55653238e-01 2.33380754e-01] [9.55653238e-01 3.43323939e-01 2.33380754e-01] [4.43467622e-02 6.56676061e-01 2.33380754e-01] [1.56676061e-01 5.44346762e-01 7.66619246e-01] [8.43323939e-01 4.55653238e-01 7.66619246e-01] [5.44346762e-01 8.43323939e-01 7.66619246e-01] [4.55653238e-01 1.56676061e-01 7.66619246e-01] [6.56676061e-01 9.55653238e-01 7.66619246e-01] [3.43323939e-01 4.43467622e-02 7.66619246e-01] [4.43467622e-02 6.56676061e-01 7.66619246e-01] [9.55653238e-01 3.43323939e-01 7.66619246e-01] [8.43323939e-01 4.55653238e-01 2.33380754e-01] [1.56676061e-01 5.44346762e-01 2.33380754e-01] [4.55653238e-01 1.56676061e-01 2.33380754e-01] [5.44346762e-01 8.43323939e-01 2.33380754e-01] [1.90589686e-01 7.13583947e-02 3.72439041e-01] [8.09410314e-01 9.28641605e-01 3.72439041e-01] [9.28641605e-01 1.90589686e-01 3.72439041e-01] [7.13583947e-02 8.09410314e-01 3.72439041e-01] [3.09410314e-01 5.71358395e-01 6.27560959e-01] [6.90589686e-01 4.28641605e-01 6.27560959e-01] [5.71358395e-01 6.90589686e-01 6.27560959e-01] [4.28641605e-01 3.09410314e-01 6.27560959e-01] [8.09410314e-01 9.28641605e-01 6.27560959e-01] [1.90589686e-01 7.13583947e-02 6.27560959e-01] [7.13583947e-02 8.09410314e-01 6.27560959e-01] [9.28641605e-01 1.90589686e-01 6.27560959e-01] [6.90589686e-01 4.28641605e-01 3.72439041e-01] [3.09410314e-01 5.71358395e-01 3.72439041e-01] [4.28641605e-01 3.09410314e-01 3.72439041e-01] [5.71358395e-01 6.90589686e-01 3.72439041e-01] [1.30432806e-01 5.10980650e-02 5.00000000e-01] [8.69567194e-01 9.48901935e-01 5.00000000e-01] [9.48901935e-01 1.30432806e-01 5.00000000e-01] [5.10980650e-02 8.69567194e-01 5.00000000e-01] [3.69567194e-01 5.51098065e-01 5.00000000e-01] [6.30432806e-01 4.48901935e-01 5.00000000e-01] [5.51098065e-01 6.30432806e-01 5.00000000e-01] [4.48901935e-01 3.69567194e-01 5.00000000e-01] [9.29677967e-01 4.29677967e-01 1.57339240e-01] [7.03220330e-02 5.70322033e-01 1.57339240e-01] [5.70322033e-01 9.29677967e-01 1.57339240e-01] [4.29677967e-01 7.03220330e-02 1.57339240e-01] [5.70322033e-01 9.29677967e-01 8.42660760e-01] [4.29677967e-01 7.03220330e-02 8.42660760e-01] [9.29677967e-01 4.29677967e-01 8.42660760e-01] [7.03220330e-02 5.70322033e-01 8.42660760e-01] [2.89429175e-01 8.19922499e-02 3.53991220e-01] [7.10570825e-01 9.18007750e-01 3.53991220e-01] [9.18007750e-01 2.89429175e-01 3.53991220e-01] [8.19922499e-02 7.10570825e-01 3.53991220e-01] [2.10570825e-01 5.81992250e-01 6.46008780e-01] [7.89429175e-01 4.18007750e-01 6.46008780e-01] [5.81992250e-01 7.89429175e-01 6.46008780e-01] [4.18007750e-01 2.10570825e-01 6.46008780e-01] [7.10570825e-01 9.18007750e-01 6.46008780e-01] [2.89429175e-01 8.19922499e-02 6.46008780e-01] [8.19922499e-02 7.10570825e-01 6.46008780e-01] [9.18007750e-01 2.89429175e-01 6.46008780e-01] [7.89429175e-01 4.18007750e-01 3.53991220e-01] [2.10570825e-01 5.81992250e-01 3.53991220e-01] [4.18007750e-01 2.10570825e-01 3.53991220e-01] [5.81992250e-01 7.89429175e-01 3.53991220e-01]] cellpar = Cell([[15.964074149474753, 3.1183650056357113e-36, 1.9653394567634023e-30], [1.1322619767767303e-36, 15.964074149474753, -6.293589180931975e-18], [-1.9940384664161074e-30, -4.0001329771821406e-18, 9.985420344090237]]) forces = [[ 1.14729583e-38 2.30152826e-26 -5.74524078e-08] [-2.51868680e-29 2.30152826e-26 -5.74524078e-08] [-1.14729583e-38 -2.30152826e-26 5.74524078e-08] [-5.03737359e-29 -2.30152826e-26 5.74524078e-08] [ 1.61419606e-10 1.61419606e-10 -6.36371815e-29] [-1.61419606e-10 -1.61419606e-10 6.36371815e-29] [-1.61419606e-10 1.61419606e-10 -6.36371815e-29] [ 1.61419606e-10 -1.61419606e-10 6.36371815e-29] [ 3.75322437e-09 -2.88257374e-08 1.13641009e-26] [-3.75322437e-09 2.88257374e-08 -1.13641009e-26] [ 2.88257374e-08 3.75322437e-09 -1.47965062e-27] [-2.88257374e-08 -3.75322437e-09 1.47965062e-27] [-3.75322437e-09 -2.88257374e-08 1.13641009e-26] [ 3.75322437e-09 2.88257374e-08 -1.13641009e-26] [-2.88257374e-08 3.75322437e-09 -1.47965062e-27] [ 2.88257374e-08 -3.75322437e-09 1.47965062e-27] [ 6.89420532e-08 -5.09265515e-08 2.00772202e-26] [-6.89420532e-08 5.09265515e-08 -2.00770048e-26] [ 5.09265515e-08 6.89420532e-08 -2.71796452e-26] [-5.09265515e-08 -6.89420532e-08 2.71803222e-26] [-6.89420532e-08 -5.09265515e-08 2.00770048e-26] [ 6.89420532e-08 5.09265515e-08 -2.00772510e-26] [-5.09265515e-08 6.89420532e-08 -2.71798299e-26] [ 5.09265515e-08 -6.89420532e-08 2.71790914e-26] [ 6.40648029e-10 6.40648029e-10 -2.15473894e-10] [-6.40648029e-10 -6.40648029e-10 -2.15473894e-10] [-6.40648029e-10 6.40648029e-10 -2.15473894e-10] [ 6.40648029e-10 -6.40648029e-10 -2.15473894e-10] [-6.40648029e-10 6.40648029e-10 2.15473894e-10] [ 6.40648029e-10 -6.40648029e-10 2.15473894e-10] [ 6.40648029e-10 6.40648029e-10 2.15473894e-10] [-6.40648029e-10 -6.40648029e-10 2.15473894e-10] [ 1.71648436e-08 3.08668267e-08 5.93428012e-10] [-1.71648436e-08 -3.08668267e-08 5.93428012e-10] [-3.08668267e-08 1.71648436e-08 5.93428012e-10] [ 3.08668267e-08 -1.71648436e-08 5.93428012e-10] [-1.71648436e-08 3.08668267e-08 -5.93428012e-10] [ 1.71648436e-08 -3.08668267e-08 -5.93428012e-10] [ 3.08668267e-08 1.71648436e-08 -5.93428012e-10] [-3.08668267e-08 -1.71648436e-08 -5.93428012e-10] [-1.71648436e-08 -3.08668267e-08 -5.93428012e-10] [ 1.71648436e-08 3.08668267e-08 -5.93428012e-10] [ 3.08668267e-08 -1.71648436e-08 -5.93428012e-10] [-3.08668267e-08 1.71648436e-08 -5.93428012e-10] [ 1.71648436e-08 -3.08668267e-08 5.93428012e-10] [-1.71648436e-08 3.08668267e-08 5.93428012e-10] [-3.08668267e-08 -1.71648436e-08 5.93428012e-10] [ 3.08668267e-08 1.71648436e-08 5.93428012e-10] [ 1.31901878e-08 2.79947189e-08 -2.43914489e-08] [-1.31901878e-08 -2.79947189e-08 -2.43914489e-08] [-2.79947189e-08 1.31901878e-08 -2.43914489e-08] [ 2.79947189e-08 -1.31901878e-08 -2.43914489e-08] [-1.31901878e-08 2.79947189e-08 2.43914489e-08] [ 1.31901878e-08 -2.79947189e-08 2.43914489e-08] [ 2.79947189e-08 1.31901878e-08 2.43914489e-08] [-2.79947189e-08 -1.31901878e-08 2.43914489e-08] [-1.31901878e-08 -2.79947189e-08 2.43914489e-08] [ 1.31901878e-08 2.79947189e-08 2.43914489e-08] [ 2.79947189e-08 -1.31901878e-08 2.43914489e-08] [-2.79947189e-08 1.31901878e-08 2.43914489e-08] [ 1.31901878e-08 -2.79947189e-08 -2.43914489e-08] [-1.31901878e-08 2.79947189e-08 -2.43914489e-08] [-2.79947189e-08 -1.31901878e-08 -2.43914489e-08] [ 2.79947189e-08 1.31901878e-08 -2.43914489e-08] [-4.76652448e-09 5.90101937e-09 -2.32638556e-27] [ 4.76652448e-09 -5.90101937e-09 2.31063135e-27] [-5.90101937e-09 -4.76652448e-09 1.91063694e-27] [ 5.90101937e-09 4.76652448e-09 -1.87912851e-27] [ 4.76652448e-09 5.90101937e-09 -2.32638556e-27] [-4.76652448e-09 -5.90101937e-09 2.35789399e-27] [ 5.90101937e-09 -4.76652448e-09 1.87912851e-27] [-5.90101937e-09 4.76652448e-09 -1.91063694e-27] [ 2.12151411e-09 2.12151411e-09 7.41315906e-10] [-2.12151411e-09 -2.12151411e-09 7.41315906e-10] [-2.12151411e-09 2.12151411e-09 7.41315906e-10] [ 2.12151411e-09 -2.12151411e-09 7.41315906e-10] [-2.12151411e-09 2.12151411e-09 -7.41315906e-10] [ 2.12151411e-09 -2.12151411e-09 -7.41315906e-10] [ 2.12151411e-09 2.12151411e-09 -7.41315906e-10] [-2.12151411e-09 -2.12151411e-09 -7.41315906e-10] [-2.78108132e-09 -2.77605807e-09 3.12118665e-07] [ 2.78108132e-09 2.77605807e-09 3.12118665e-07] [ 2.77605807e-09 -2.78108132e-09 3.12118665e-07] [-2.77605807e-09 2.78108132e-09 3.12118665e-07] [ 2.78108132e-09 -2.77605807e-09 -3.12118665e-07] [-2.78108132e-09 2.77605807e-09 -3.12118665e-07] [-2.77605807e-09 -2.78108132e-09 -3.12118665e-07] [ 2.77605807e-09 2.78108132e-09 -3.12118665e-07] [ 2.78108132e-09 2.77605807e-09 -3.12118665e-07] [-2.78108132e-09 -2.77605807e-09 -3.12118665e-07] [-2.77605807e-09 2.78108132e-09 -3.12118665e-07] [ 2.77605807e-09 -2.78108132e-09 -3.12118665e-07] [-2.78108132e-09 2.77605807e-09 3.12118665e-07] [ 2.78108132e-09 -2.77605807e-09 3.12118665e-07] [ 2.77605807e-09 2.78108132e-09 3.12118665e-07] [-2.77605807e-09 -2.78108132e-09 3.12118665e-07]] stress = [-3.27669354e-10 -3.27669354e-10 2.76886100e-09 -5.69655074e-26 9.89738192e-33 -4.11519320e-49] energy per atom = -19.044223577290715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0