element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] 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 = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 15:04:35 -1381.320024 2.9248 BFGS: 1 15:04:35 -1384.758654 1.5682 BFGS: 2 15:04:35 -1386.152465 0.3664 BFGS: 3 15:04:35 -1386.215208 0.2073 BFGS: 4 15:04:35 -1386.270081 0.1854 BFGS: 5 15:04:35 -1386.322818 0.2185 BFGS: 6 15:04:35 -1386.383198 0.2535 BFGS: 7 15:04:35 -1386.438152 0.2304 BFGS: 8 15:04:35 -1386.481661 0.1807 BFGS: 9 15:04:35 -1386.525142 0.1922 BFGS: 10 15:04:35 -1386.591131 0.2412 BFGS: 11 15:04:35 -1386.680708 0.3548 BFGS: 12 15:04:36 -1386.840068 0.4388 BFGS: 13 15:04:36 -1386.982042 0.3878 BFGS: 14 15:04:36 -1387.097890 0.3477 BFGS: 15 15:04:36 -1387.147898 0.3533 BFGS: 16 15:04:36 -1387.202205 0.3514 BFGS: 17 15:04:36 -1387.301503 0.3569 BFGS: 18 15:04:36 -1387.415833 0.3804 BFGS: 19 15:04:36 -1387.517230 0.4088 BFGS: 20 15:04:36 -1387.599134 0.4371 BFGS: 21 15:04:36 -1387.646509 0.4624 BFGS: 22 15:04:36 -1387.669015 0.4712 BFGS: 23 15:04:36 -1387.724848 0.4839 BFGS: 24 15:04:36 -1387.775437 0.4903 BFGS: 25 15:04:36 -1387.827057 0.4938 BFGS: 26 15:04:36 -1387.880060 0.4955 BFGS: 27 15:04:36 -1387.934477 0.4964 BFGS: 28 15:04:36 -1387.989804 0.4966 BFGS: 29 15:04:36 -1388.045698 0.4964 BFGS: 30 15:04:36 -1388.102544 0.4958 BFGS: 31 15:04:36 -1388.160078 0.4951 BFGS: 32 15:04:36 -1388.221255 0.4942 BFGS: 33 15:04:36 -1388.286926 0.4934 BFGS: 34 15:04:36 -1388.348843 0.4924 BFGS: 35 15:04:36 -1388.411601 0.4914 BFGS: 36 15:04:36 -1388.478157 0.4904 BFGS: 37 15:04:36 -1388.541502 0.4894 BFGS: 38 15:04:36 -1388.600810 0.4879 BFGS: 39 15:04:36 -1388.667885 0.4866 BFGS: 40 15:04:36 -1388.727533 0.4852 BFGS: 41 15:04:36 -1388.789456 0.4834 BFGS: 42 15:04:36 -1388.849129 0.4819 BFGS: 43 15:04:36 -1388.908989 0.4800 BFGS: 44 15:04:36 -1388.972956 0.4785 BFGS: 45 15:04:36 -1389.032617 0.4768 BFGS: 46 15:04:37 -1389.092574 0.4749 BFGS: 47 15:04:37 -1389.156087 0.4732 BFGS: 48 15:04:37 -1389.216166 0.4716 BFGS: 49 15:04:37 -1389.275973 0.4694 BFGS: 50 15:04:37 -1389.335831 0.4677 BFGS: 51 15:04:37 -1389.399789 0.4655 BFGS: 52 15:04:37 -1389.462599 0.4636 BFGS: 53 15:04:37 -1389.525693 0.4618 BFGS: 54 15:04:37 -1389.585135 0.4596 BFGS: 55 15:04:37 -1389.648823 0.4576 BFGS: 56 15:04:37 -1389.711567 0.4557 BFGS: 57 15:04:37 -1389.770815 0.4533 BFGS: 58 15:04:37 -1389.833273 0.4512 BFGS: 59 15:04:37 -1389.896400 0.4489 BFGS: 60 15:04:37 -1389.959337 0.4469 BFGS: 61 15:04:37 -1390.022266 0.4443 BFGS: 62 15:04:37 -1390.085145 0.4423 BFGS: 63 15:04:37 -1390.147288 0.4395 BFGS: 64 15:04:37 -1390.205125 0.4375 BFGS: 65 15:04:37 -1390.267750 0.4339 BFGS: 66 15:04:37 -1390.333844 0.4326 BFGS: 67 15:04:38 -1390.404195 0.4285 BFGS: 68 15:04:38 -1390.461647 0.4275 BFGS: 69 15:04:38 -1390.523877 0.4228 BFGS: 70 15:04:38 -1390.585257 0.4212 BFGS: 71 15:04:38 -1390.653366 0.4174 BFGS: 72 15:04:38 -1390.710338 0.4149 BFGS: 73 15:04:38 -1390.767188 0.4109 BFGS: 74 15:04:38 -1390.823462 0.4078 BFGS: 75 15:04:38 -1390.888249 0.4042 BFGS: 76 15:04:38 -1390.947382 0.4009 BFGS: 77 15:04:38 -1391.006523 0.3969 BFGS: 78 15:04:38 -1391.066009 0.3936 BFGS: 79 15:04:38 -1391.121097 0.3896 BFGS: 80 15:04:38 -1391.179484 0.3856 BFGS: 81 15:04:38 -1391.237408 0.3817 BFGS: 82 15:04:38 -1391.295071 0.3771 BFGS: 83 15:04:38 -1391.352942 0.3733 BFGS: 84 15:04:38 -1391.406271 0.3684 BFGS: 85 15:04:38 -1391.459458 0.3640 BFGS: 86 15:04:38 -1391.516429 0.3590 BFGS: 87 15:04:38 -1391.572557 0.3545 BFGS: 88 15:04:38 -1391.624008 0.3491 BFGS: 89 15:04:38 -1391.675376 0.3443 BFGS: 90 15:04:39 -1391.753526 0.3392 BFGS: 91 15:04:39 -1391.803861 0.3342 BFGS: 92 15:04:39 -1391.857093 0.3282 BFGS: 93 15:04:39 -1391.906043 0.3231 BFGS: 94 15:04:39 -1391.959170 0.3166 BFGS: 95 15:04:39 -1392.006886 0.3117 BFGS: 96 15:04:39 -1392.054386 0.3042 BFGS: 97 15:04:39 -1392.104751 0.2996 BFGS: 98 15:04:39 -1392.151073 0.2913 BFGS: 99 15:04:39 -1392.200539 0.2869 BFGS: 100 15:04:39 -1392.245058 0.2793 BFGS: 101 15:04:39 -1392.291791 0.2754 BFGS: 102 15:04:39 -1392.335178 0.2695 BFGS: 103 15:04:39 -1392.387993 0.2650 BFGS: 104 15:04:39 -1392.436343 0.2593 BFGS: 105 15:04:39 -1392.480025 0.2543 BFGS: 106 15:04:39 -1392.530535 0.2480 BFGS: 107 15:04:39 -1392.569049 0.2431 BFGS: 108 15:04:39 -1392.606923 0.2363 BFGS: 109 15:04:39 -1392.643727 0.2307 BFGS: 110 15:04:39 -1392.692914 0.2234 BFGS: 111 15:04:39 -1392.727435 0.2180 BFGS: 112 15:04:39 -1392.765556 0.2104 BFGS: 113 15:04:39 -1392.806189 0.2043 BFGS: 114 15:04:39 -1392.844180 0.1964 BFGS: 115 15:04:39 -1392.874365 0.1897 BFGS: 116 15:04:39 -1392.906969 0.1813 BFGS: 117 15:04:39 -1392.936858 0.1742 BFGS: 118 15:04:39 -1392.966621 0.1654 BFGS: 119 15:04:39 -1392.995324 0.1578 BFGS: 120 15:04:39 -1393.026330 0.1484 BFGS: 121 15:04:39 -1393.051982 0.1408 BFGS: 122 15:04:40 -1393.076534 0.1308 BFGS: 123 15:04:40 -1393.110706 0.1226 BFGS: 124 15:04:40 -1393.132750 0.1123 BFGS: 125 15:04:40 -1393.153045 0.1033 BFGS: 126 15:04:40 -1393.167652 0.0924 BFGS: 127 15:04:40 -1393.183653 0.0826 BFGS: 128 15:04:40 -1393.202143 0.0707 BFGS: 129 15:04:40 -1393.217829 0.0610 BFGS: 130 15:04:40 -1393.229111 0.0487 BFGS: 131 15:04:40 -1393.234194 0.0391 BFGS: 132 15:04:40 -1393.240967 0.0225 BFGS: 133 15:04:40 -1393.250272 0.0161 BFGS: 134 15:04:40 -1393.250396 0.0093 BFGS: 135 15:04:40 -1393.250408 0.0084 BFGS: 136 15:04:40 -1393.246596 0.0023 BFGS: 137 15:04:40 -1393.246598 0.0013 BFGS: 138 15:04:40 -1393.246596 0.0005 BFGS: 139 15:04:40 -1393.246582 0.0003 BFGS: 140 15:04:40 -1393.246590 0.0001 BFGS: 141 15:04:41 -1393.246625 0.0000 BFGS: 142 15:04:41 -1393.246615 0.0000 BFGS: 143 15:04:41 -1393.246627 0.0000 BFGS: 144 15:04:41 -1393.246623 0.0000 BFGS: 145 15:04:41 -1393.246632 0.0000 BFGS: 146 15:04:41 -1393.246632 0.0000 BFGS: 147 15:04:41 -1393.246633 0.0000 BFGS: 148 15:04:42 -1393.246630 0.0000 BFGS: 149 15:04:42 -1393.246631 0.0000 BFGS: 150 15:04:42 -1393.246627 0.0000 BFGS: 151 15:04:42 -1393.246626 0.0000 BFGS: 152 15:04:42 -1393.246627 0.0000 BFGS: 153 15:04:42 -1393.246611 0.0000 BFGS: 154 15:04:42 -1393.246635 0.0000 BFGS: 155 15:04:42 -1393.246626 0.0000 BFGS: 156 15:04:43 -1393.246617 0.0000 BFGS: 157 15:04:43 -1393.246634 0.0000 BFGS: 158 15:04:43 -1393.246626 0.0000 BFGS: 159 15:04:43 -1393.246633 0.0000 BFGS: 160 15:04:43 -1393.246629 0.0000 BFGS: 161 15:04:43 -1393.246639 0.0000 BFGS: 162 15:04:43 -1393.246629 0.0000 BFGS: 163 15:04:43 -1393.246631 0.0000 BFGS: 164 15:04:43 -1393.246625 0.0000 BFGS: 165 15:04:43 -1393.246630 0.0000 BFGS: 166 15:04:43 -1393.246627 0.0000 BFGS: 167 15:04:43 -1393.246634 0.0000 BFGS: 168 15:04:44 -1393.246597 0.0000 BFGS: 169 15:04:44 -1393.246627 0.0000 BFGS: 170 15:04:44 -1393.246627 0.0000 BFGS: 171 15:04:44 -1393.246636 0.0000 BFGS: 172 15:04:44 -1393.246638 0.0000 BFGS: 173 15:04:44 -1393.246633 0.0000 BFGS: 174 15:04:44 -1393.246638 0.0000 BFGS: 175 15:04:44 -1393.246633 0.0000 BFGS: 176 15:04:44 -1393.246631 0.0000 BFGS: 177 15:04:44 -1393.246626 0.0000 BFGS: 178 15:04:44 -1393.246628 0.0000 BFGS: 179 15:04:44 -1393.246630 0.0000 BFGS: 180 15:04:44 -1393.246628 0.0000 BFGS: 181 15:04:45 -1393.246627 0.0000 BFGS: 182 15:04:45 -1393.246637 0.0000 BFGS: 183 15:04:45 -1393.246632 0.0000 BFGS: 184 15:04:45 -1393.246631 0.0000 BFGS: 185 15:04:45 -1393.246632 0.0000 BFGS: 186 15:04:45 -1393.246631 0.0000 BFGS: 187 15:04:45 -1393.246632 0.0000 BFGS: 188 15:04:45 -1393.246632 0.0000 BFGS: 189 15:04:45 -1393.246632 0.0000 BFGS: 190 15:04:46 -1393.246632 0.0000 BFGS: 191 15:04:46 -1393.246627 0.0000 BFGS: 192 15:04:46 -1393.246632 0.0000 BFGS: 193 15:04:46 -1393.246633 0.0000 BFGS: 194 15:04:46 -1393.246632 0.0000 BFGS: 195 15:04:46 -1393.246628 0.0000 BFGS: 196 15:04:46 -1393.246632 0.0000 BFGS: 197 15:04:46 -1393.246628 0.0000 BFGS: 198 15:04:46 -1393.246632 0.0000 BFGS: 199 15:04:46 -1393.246633 0.0000 BFGS: 200 15:04:46 -1393.246627 0.0000 BFGS: 201 15:04:46 -1393.246633 0.0000 BFGS: 202 15:04:46 -1393.246633 0.0000 BFGS: 203 15:04:46 -1393.246630 0.0000 BFGS: 204 15:04:46 -1393.246632 0.0000 BFGS: 205 15:04:46 -1393.246631 0.0000 BFGS: 206 15:04:46 -1393.246628 0.0000 BFGS: 207 15:04:47 -1393.246632 0.0000 BFGS: 208 15:04:47 -1393.246628 0.0000 BFGS: 209 15:04:47 -1393.246632 0.0000 BFGS: 210 15:04:47 -1393.246631 0.0000 BFGS: 211 15:04:47 -1393.246631 0.0000 BFGS: 212 15:04:47 -1393.246636 0.0000 BFGS: 213 15:04:47 -1393.246634 0.0000 BFGS: 214 15:04:47 -1393.246633 0.0000 BFGS: 215 15:04:47 -1393.246627 0.0000 BFGS: 216 15:04:47 -1393.246627 0.0000 BFGS: 217 15:04:47 -1393.246631 0.0000 BFGS: 218 15:04:47 -1393.246627 0.0000 BFGS: 219 15:04:47 -1393.246632 0.0000 BFGS: 220 15:04:47 -1393.246631 0.0000 BFGS: 221 15:04:47 -1393.246628 0.0000 BFGS: 222 15:04:47 -1393.246632 0.0000 BFGS: 223 15:04:47 -1393.246633 0.0000 BFGS: 224 15:04:48 -1393.246630 0.0000 BFGS: 225 15:04:48 -1393.246632 0.0000 BFGS: 226 15:04:48 -1393.246631 0.0000 BFGS: 227 15:04:48 -1393.246628 0.0000 BFGS: 228 15:04:48 -1393.246632 0.0000 BFGS: 229 15:04:48 -1393.246628 0.0000 BFGS: 230 15:04:48 -1393.246633 0.0000 BFGS: 231 15:04:48 -1393.246630 0.0000 BFGS: 232 15:04:48 -1393.246632 0.0000 BFGS: 233 15:04:48 -1393.246631 0.0000 BFGS: 234 15:04:48 -1393.246628 0.0000 BFGS: 235 15:04:48 -1393.246632 0.0000 BFGS: 236 15:04:48 -1393.246633 0.0000 BFGS: 237 15:04:48 -1393.246630 0.0000 BFGS: 238 15:04:48 -1393.246632 0.0000 BFGS: 239 15:04:48 -1393.246631 0.0000 BFGS: 240 15:04:48 -1393.246628 0.0000 BFGS: 241 15:04:48 -1393.246632 0.0000 BFGS: 242 15:04:48 -1393.246628 0.0000 BFGS: 243 15:04:48 -1393.246633 0.0000 BFGS: 244 15:04:48 -1393.246630 0.0000 BFGS: 245 15:04:48 -1393.246632 0.0000 BFGS: 246 15:04:48 -1393.246631 0.0000 BFGS: 247 15:04:48 -1393.246628 0.0000 BFGS: 248 15:04:48 -1393.246632 0.0000 BFGS: 249 15:04:48 -1393.246628 0.0000 BFGS: 250 15:04:48 -1393.246632 0.0000 BFGS: 251 15:04:48 -1393.246633 0.0000 BFGS: 252 15:04:48 -1393.246630 0.0000 BFGS: 253 15:04:49 -1393.246636 0.0000 BFGS: 254 15:04:49 -1393.246632 0.0000 BFGS: 255 15:04:49 -1393.246626 0.0000 BFGS: 256 15:04:49 -1393.246627 0.0000 BFGS: 257 15:04:49 -1393.246632 0.0000 BFGS: 258 15:04:49 -1393.246631 0.0000 BFGS: 259 15:04:49 -1393.246632 0.0000 BFGS: 260 15:04:49 -1393.246627 0.0000 BFGS: 261 15:04:49 -1393.246633 0.0000 BFGS: 262 15:04:49 -1393.246632 0.0000 BFGS: 263 15:04:49 -1393.246631 0.0000 BFGS: 264 15:04:49 -1393.246631 0.0000 BFGS: 265 15:04:49 -1393.246632 0.0000 BFGS: 266 15:04:49 -1393.246627 0.0000 BFGS: 267 15:04:49 -1393.246633 0.0000 BFGS: 268 15:04:49 -1393.246633 0.0000 BFGS: 269 15:04:49 -1393.246627 0.0000 BFGS: 270 15:04:49 -1393.246633 0.0000 BFGS: 271 15:04:49 -1393.246627 0.0000 BFGS: 272 15:04:49 -1393.246633 0.0000 BFGS: 273 15:04:49 -1393.246633 0.0000 BFGS: 274 15:04:49 -1393.246630 0.0000 BFGS: 275 15:04:49 -1393.246632 0.0000 BFGS: 276 15:04:49 -1393.246631 0.0000 BFGS: 277 15:04:49 -1393.246627 0.0000 BFGS: 278 15:04:49 -1393.246632 0.0000 BFGS: 279 15:04:49 -1393.246628 0.0000 BFGS: 280 15:04:49 -1393.246633 0.0000 BFGS: 281 15:04:49 -1393.246632 0.0000 BFGS: 282 15:04:49 -1393.246631 0.0000 BFGS: 283 15:04:49 -1393.246631 0.0000 BFGS: 284 15:04:49 -1393.246632 0.0000 BFGS: 285 15:04:49 -1393.246627 0.0000 BFGS: 286 15:04:49 -1393.246633 0.0000 BFGS: 287 15:04:50 -1393.246633 0.0000 BFGS: 288 15:04:50 -1393.246627 0.0000 BFGS: 289 15:04:50 -1393.246633 0.0000 BFGS: 290 15:04:50 -1393.246628 0.0000 BFGS: 291 15:04:50 -1393.246632 0.0000 BFGS: 292 15:04:50 -1393.246631 0.0000 BFGS: 293 15:04:50 -1393.246631 0.0000 BFGS: 294 15:04:50 -1393.246632 0.0000 BFGS: 295 15:04:50 -1393.246627 0.0000 BFGS: 296 15:04:50 -1393.246633 0.0000 BFGS: 297 15:04:50 -1393.246633 0.0000 BFGS: 298 15:04:50 -1393.246627 0.0000 BFGS: 299 15:04:50 -1393.246633 0.0000 BFGS: 300 15:04:50 -1393.246627 0.0000 BFGS: 301 15:04:50 -1393.246633 0.0000 BFGS: 302 15:04:50 -1393.246633 0.0000 BFGS: 303 15:04:50 -1393.246630 0.0000 BFGS: 304 15:04:50 -1393.246632 0.0000 BFGS: 305 15:04:50 -1393.246631 0.0000 BFGS: 306 15:04:50 -1393.246627 0.0000 BFGS: 307 15:04:50 -1393.246632 0.0000 BFGS: 308 15:04:50 -1393.246628 0.0000 BFGS: 309 15:04:50 -1393.246633 0.0000 BFGS: 310 15:04:50 -1393.246632 0.0000 BFGS: 311 15:04:50 -1393.246631 0.0000 BFGS: 312 15:04:50 -1393.246631 0.0000 BFGS: 313 15:04:50 -1393.246632 0.0000 BFGS: 314 15:04:50 -1393.246627 0.0000 BFGS: 315 15:04:50 -1393.246633 0.0000 BFGS: 316 15:04:51 -1393.246628 0.0000 BFGS: 317 15:04:51 -1393.246632 0.0000 BFGS: 318 15:04:51 -1393.246628 0.0000 BFGS: 319 15:04:51 -1393.246633 0.0000 BFGS: 320 15:04:51 -1393.246632 0.0000 BFGS: 321 15:04:51 -1393.246631 0.0000 BFGS: 322 15:04:51 -1393.246631 0.0000 BFGS: 323 15:04:51 -1393.246632 0.0000 BFGS: 324 15:04:51 -1393.246627 0.0000 BFGS: 325 15:04:51 -1393.246633 0.0000 BFGS: 326 15:04:51 -1393.246633 0.0000 BFGS: 327 15:04:51 -1393.246627 0.0000 BFGS: 328 15:04:51 -1393.246633 0.0000 BFGS: 329 15:04:51 -1393.246628 0.0000 BFGS: 330 15:04:51 -1393.246632 0.0000 BFGS: 331 15:04:51 -1393.246631 0.0000 BFGS: 332 15:04:51 -1393.246631 0.0000 BFGS: 333 15:04:51 -1393.246632 0.0000 BFGS: 334 15:04:51 -1393.246627 0.0000 BFGS: 335 15:04:51 -1393.246633 0.0000 BFGS: 336 15:04:51 -1393.246633 0.0000 BFGS: 337 15:04:51 -1393.246627 0.0000 BFGS: 338 15:04:51 -1393.246633 0.0000 BFGS: 339 15:04:51 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-1393.246628 0.0000 BFGS: 9857 15:11:44 -1393.246632 0.0000 BFGS: 9858 15:11:45 -1393.246631 0.0000 BFGS: 9859 15:11:45 -1393.246631 0.0000 BFGS: 9860 15:11:45 -1393.246632 0.0000 BFGS: 9861 15:11:45 -1393.246627 0.0000 BFGS: 9862 15:11:45 -1393.246633 0.0000 BFGS: 9863 15:11:45 -1393.246633 0.0000 BFGS: 9864 15:11:45 -1393.246627 0.0000 BFGS: 9865 15:11:45 -1393.246633 0.0000 BFGS: 9866 15:11:45 -1393.246627 0.0000 BFGS: 9867 15:11:45 -1393.246633 0.0000 BFGS: 9868 15:11:45 -1393.246633 0.0000 BFGS: 9869 15:11:45 -1393.246630 0.0000 BFGS: 9870 15:11:45 -1393.246632 0.0000 BFGS: 9871 15:11:45 -1393.246631 0.0000 BFGS: 9872 15:11:45 -1393.246627 0.0000 BFGS: 9873 15:11:45 -1393.246632 0.0000 BFGS: 9874 15:11:45 -1393.246628 0.0000 BFGS: 9875 15:11:45 -1393.246633 0.0000 BFGS: 9876 15:11:45 -1393.246632 0.0000 BFGS: 9877 15:11:45 -1393.246631 0.0000 BFGS: 9878 15:11:45 -1393.246631 0.0000 BFGS: 9879 15:11:45 -1393.246632 0.0000 BFGS: 9880 15:11:45 -1393.246627 0.0000 BFGS: 9881 15:11:45 -1393.246633 0.0000 BFGS: 9882 15:11:45 -1393.246629 0.0000 BFGS: 9883 15:11:45 -1393.246632 0.0000 BFGS: 9884 15:11:45 -1393.246631 0.0000 BFGS: 9885 15:11:45 -1393.246631 0.0000 BFGS: 9886 15:11:45 -1393.246632 0.0000 BFGS: 9887 15:11:45 -1393.246627 0.0000 BFGS: 9888 15:11:45 -1393.246633 0.0000 BFGS: 9889 15:11:45 -1393.246633 0.0000 BFGS: 9890 15:11:45 -1393.246627 0.0000 BFGS: 9891 15:11:45 -1393.246633 0.0000 BFGS: 9892 15:11:45 -1393.246627 0.0000 BFGS: 9893 15:11:45 -1393.246633 0.0000 BFGS: 9894 15:11:45 -1393.246633 0.0000 BFGS: 9895 15:11:45 -1393.246630 0.0000 BFGS: 9896 15:11:45 -1393.246632 0.0000 BFGS: 9897 15:11:45 -1393.246631 0.0000 BFGS: 9898 15:11:45 -1393.246627 0.0000 BFGS: 9899 15:11:45 -1393.246632 0.0000 BFGS: 9900 15:11:46 -1393.246628 0.0000 BFGS: 9901 15:11:46 -1393.246633 0.0000 BFGS: 9902 15:11:46 -1393.246632 0.0000 BFGS: 9903 15:11:46 -1393.246631 0.0000 BFGS: 9904 15:11:46 -1393.246631 0.0000 BFGS: 9905 15:11:46 -1393.246632 0.0000 BFGS: 9906 15:11:46 -1393.246627 0.0000 BFGS: 9907 15:11:46 -1393.246633 0.0000 BFGS: 9908 15:11:46 -1393.246628 0.0000 BFGS: 9909 15:11:46 -1393.246632 0.0000 BFGS: 9910 15:11:46 -1393.246628 0.0000 BFGS: 9911 15:11:46 -1393.246633 0.0000 BFGS: 9912 15:11:46 -1393.246632 0.0000 BFGS: 9913 15:11:46 -1393.246631 0.0000 BFGS: 9914 15:11:46 -1393.246631 0.0000 BFGS: 9915 15:11:46 -1393.246632 0.0000 BFGS: 9916 15:11:46 -1393.246627 0.0000 BFGS: 9917 15:11:46 -1393.246633 0.0000 BFGS: 9918 15:11:46 -1393.246633 0.0000 BFGS: 9919 15:11:46 -1393.246627 0.0000 BFGS: 9920 15:11:46 -1393.246633 0.0000 BFGS: 9921 15:11:46 -1393.246628 0.0000 BFGS: 9922 15:11:46 -1393.246632 0.0000 BFGS: 9923 15:11:46 -1393.246631 0.0000 BFGS: 9924 15:11:46 -1393.246631 0.0000 BFGS: 9925 15:11:46 -1393.246632 0.0000 BFGS: 9926 15:11:47 -1393.246627 0.0000 BFGS: 9927 15:11:47 -1393.246633 0.0000 BFGS: 9928 15:11:47 -1393.246633 0.0000 BFGS: 9929 15:11:47 -1393.246627 0.0000 BFGS: 9930 15:11:47 -1393.246633 0.0000 BFGS: 9931 15:11:47 -1393.246627 0.0000 BFGS: 9932 15:11:47 -1393.246633 0.0000 BFGS: 9933 15:11:47 -1393.246633 0.0000 BFGS: 9934 15:11:47 -1393.246630 0.0000 BFGS: 9935 15:11:47 -1393.246632 0.0000 BFGS: 9936 15:11:47 -1393.246631 0.0000 BFGS: 9937 15:11:47 -1393.246627 0.0000 BFGS: 9938 15:11:47 -1393.246632 0.0000 BFGS: 9939 15:11:47 -1393.246628 0.0000 BFGS: 9940 15:11:47 -1393.246633 0.0000 BFGS: 9941 15:11:47 -1393.246632 0.0000 BFGS: 9942 15:11:47 -1393.246631 0.0000 BFGS: 9943 15:11:47 -1393.246631 0.0000 BFGS: 9944 15:11:47 -1393.246632 0.0000 BFGS: 9945 15:11:47 -1393.246627 0.0000 BFGS: 9946 15:11:47 -1393.246633 0.0000 BFGS: 9947 15:11:47 -1393.246633 0.0000 BFGS: 9948 15:11:47 -1393.246627 0.0000 BFGS: 9949 15:11:47 -1393.246633 0.0000 BFGS: 9950 15:11:47 -1393.246628 0.0000 BFGS: 9951 15:11:48 -1393.246632 0.0000 BFGS: 9952 15:11:48 -1393.246631 0.0000 BFGS: 9953 15:11:48 -1393.246631 0.0000 BFGS: 9954 15:11:48 -1393.246632 0.0000 BFGS: 9955 15:11:48 -1393.246627 0.0000 BFGS: 9956 15:11:48 -1393.246633 0.0000 BFGS: 9957 15:11:48 -1393.246633 0.0000 BFGS: 9958 15:11:48 -1393.246627 0.0000 BFGS: 9959 15:11:48 -1393.246633 0.0000 BFGS: 9960 15:11:48 -1393.246627 0.0000 BFGS: 9961 15:11:48 -1393.246633 0.0000 BFGS: 9962 15:11:48 -1393.246633 0.0000 BFGS: 9963 15:11:48 -1393.246630 0.0000 BFGS: 9964 15:11:48 -1393.246632 0.0000 BFGS: 9965 15:11:48 -1393.246631 0.0000 BFGS: 9966 15:11:48 -1393.246627 0.0000 BFGS: 9967 15:11:48 -1393.246632 0.0000 BFGS: 9968 15:11:48 -1393.246628 0.0000 BFGS: 9969 15:11:48 -1393.246633 0.0000 BFGS: 9970 15:11:48 -1393.246632 0.0000 BFGS: 9971 15:11:48 -1393.246631 0.0000 BFGS: 9972 15:11:48 -1393.246631 0.0000 BFGS: 9973 15:11:48 -1393.246632 0.0000 BFGS: 9974 15:11:48 -1393.246627 0.0000 BFGS: 9975 15:11:48 -1393.246633 0.0000 BFGS: 9976 15:11:48 -1393.246629 0.0000 BFGS: 9977 15:11:49 -1393.246632 0.0000 BFGS: 9978 15:11:49 -1393.246631 0.0000 BFGS: 9979 15:11:49 -1393.246631 0.0000 BFGS: 9980 15:11:49 -1393.246632 0.0000 BFGS: 9981 15:11:49 -1393.246627 0.0000 BFGS: 9982 15:11:49 -1393.246633 0.0000 BFGS: 9983 15:11:49 -1393.246633 0.0000 BFGS: 9984 15:11:49 -1393.246627 0.0000 BFGS: 9985 15:11:49 -1393.246633 0.0000 BFGS: 9986 15:11:49 -1393.246627 0.0000 BFGS: 9987 15:11:49 -1393.246633 0.0000 BFGS: 9988 15:11:49 -1393.246633 0.0000 BFGS: 9989 15:11:49 -1393.246630 0.0000 BFGS: 9990 15:11:49 -1393.246632 0.0000 BFGS: 9991 15:11:49 -1393.246631 0.0000 BFGS: 9992 15:11:49 -1393.246627 0.0000 BFGS: 9993 15:11:49 -1393.246632 0.0000 BFGS: 9994 15:11:49 -1393.246628 0.0000 BFGS: 9995 15:11:49 -1393.246633 0.0000 BFGS: 9996 15:11:49 -1393.246632 0.0000 BFGS: 9997 15:11:49 -1393.246631 0.0000 BFGS: 9998 15:11:49 -1393.246631 0.0000 BFGS: 9999 15:11:49 -1393.246632 0.0000 BFGS: 10000 15:11:49 -1393.246627 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.214995827693124e-08 eV/Angstrom Maximum stress component: 3.981287714649439e-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', '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 = [[0.48228709 0.80674898 0.08615744] [0.01771291 0.19325102 0.58615744] [0.51771291 0.30674898 0.41384256] [0.98228709 0.69325102 0.91384256] [0.08615744 0.48228709 0.80674898] [0.58615744 0.01771291 0.19325102] [0.41384256 0.51771291 0.30674898] [0.91384256 0.98228709 0.69325102] [0.80674898 0.08615744 0.48228709] [0.19325102 0.58615744 0.01771291] [0.30674898 0.41384256 0.51771291] [0.69325102 0.91384256 0.98228709] [0.51771291 0.19325102 0.91384256] [0.98228709 0.80674898 0.41384256] [0.48228709 0.69325102 0.58615744] [0.01771291 0.30674898 0.08615744] [0.91384256 0.51771291 0.19325102] [0.41384256 0.98228709 0.80674898] [0.58615744 0.48228709 0.69325102] [0.08615744 0.01771291 0.30674898] [0.19325102 0.91384256 0.51771291] [0.80674898 0.41384256 0.98228709] [0.69325102 0.58615744 0.48228709] [0.30674898 0.08615744 0.01771291] [0.70320258 0.65776024 0.06091249] [0.79679742 0.34223976 0.56091249] [0.29679742 0.15776024 0.43908751] [0.20320258 0.84223976 0.93908751] [0.06091249 0.70320258 0.65776024] [0.56091249 0.79679742 0.34223976] [0.43908751 0.29679742 0.15776024] [0.93908751 0.20320258 0.84223976] [0.65776024 0.06091249 0.70320258] [0.34223976 0.56091249 0.79679742] [0.15776024 0.43908751 0.29679742] [0.84223976 0.93908751 0.20320258] [0.29679742 0.34223976 0.93908751] [0.20320258 0.65776024 0.43908751] [0.70320258 0.84223976 0.56091249] [0.79679742 0.15776024 0.06091249] [0.93908751 0.29679742 0.34223976] [0.43908751 0.20320258 0.65776024] [0.56091249 0.70320258 0.84223976] [0.06091249 0.79679742 0.15776024] [0.34223976 0.93908751 0.29679742] [0.65776024 0.43908751 0.20320258] [0.84223976 0.56091249 0.70320258] [0.15776024 0.06091249 0.79679742] [0.60947978 0.77005822 0.98270352] [0.89052022 0.22994178 0.48270352] [0.39052022 0.27005822 0.51729648] [0.10947978 0.72994178 0.01729648] [0.98270352 0.60947978 0.77005822] [0.48270352 0.89052022 0.22994178] [0.51729648 0.39052022 0.27005822] [0.01729648 0.10947978 0.72994178] [0.77005822 0.98270352 0.60947978] [0.22994178 0.48270352 0.89052022] [0.27005822 0.51729648 0.39052022] [0.72994178 0.01729648 0.10947978] [0.39052022 0.22994178 0.01729648] [0.10947978 0.77005822 0.51729648] [0.60947978 0.72994178 0.48270352] [0.89052022 0.27005822 0.98270352] [0.01729648 0.39052022 0.22994178] [0.51729648 0.10947978 0.77005822] [0.48270352 0.60947978 0.72994178] [0.98270352 0.89052022 0.27005822] [0.22994178 0.01729648 0.39052022] [0.77005822 0.51729648 0.10947978] [0.72994178 0.48270352 0.60947978] [0.27005822 0.98270352 0.89052022]] cellpar = Cell([[9.682482499843346, 7.62877041753706e-37, 0.0], [1.616146880383888e-36, 9.682482499843346, 0.0], [0.0, 0.0, 9.682482499843346]]) forces = [[-8.19295015e-08 5.92564597e-08 1.59158859e-08] [ 8.19295015e-08 -5.92564597e-08 1.59158859e-08] [ 8.19295015e-08 5.92564597e-08 -1.59158859e-08] [-8.19295015e-08 -5.92564597e-08 -1.59158859e-08] [ 1.59158859e-08 -8.19295015e-08 5.92564597e-08] [ 1.59158859e-08 8.19295015e-08 -5.92564597e-08] [-1.59158859e-08 8.19295015e-08 5.92564597e-08] [-1.59158859e-08 -8.19295015e-08 -5.92564597e-08] [ 5.92564597e-08 1.59158859e-08 -8.19295015e-08] [-5.92564597e-08 1.59158859e-08 8.19295015e-08] [ 5.92564597e-08 -1.59158859e-08 8.19295015e-08] [-5.92564597e-08 -1.59158859e-08 -8.19295015e-08] [ 8.19295015e-08 -5.92564597e-08 -1.59158859e-08] [-8.19295015e-08 5.92564597e-08 -1.59158859e-08] [-8.19295015e-08 -5.92564597e-08 1.59158859e-08] [ 8.19295015e-08 5.92564597e-08 1.59158859e-08] [-1.59158859e-08 8.19295015e-08 -5.92564597e-08] [-1.59158859e-08 -8.19295015e-08 5.92564597e-08] [ 1.59158859e-08 -8.19295015e-08 -5.92564597e-08] [ 1.59158859e-08 8.19295015e-08 5.92564597e-08] [-5.92564597e-08 -1.59158859e-08 8.19295015e-08] [ 5.92564597e-08 -1.59158859e-08 -8.19295015e-08] [-5.92564597e-08 1.59158859e-08 -8.19295015e-08] [ 5.92564597e-08 1.59158859e-08 8.19295015e-08] [ 9.21499583e-08 -4.94116926e-08 -9.30039832e-09] [-9.21499583e-08 4.94116926e-08 -9.30039832e-09] [-9.21499583e-08 -4.94116926e-08 9.30039832e-09] [ 9.21499583e-08 4.94116926e-08 9.30039832e-09] [-9.30039832e-09 9.21499583e-08 -4.94116926e-08] [-9.30039832e-09 -9.21499583e-08 4.94116926e-08] [ 9.30039832e-09 -9.21499583e-08 -4.94116926e-08] [ 9.30039832e-09 9.21499583e-08 4.94116926e-08] [-4.94116926e-08 -9.30039832e-09 9.21499583e-08] [ 4.94116926e-08 -9.30039832e-09 -9.21499583e-08] [-4.94116926e-08 9.30039832e-09 -9.21499583e-08] [ 4.94116926e-08 9.30039832e-09 9.21499583e-08] [-9.21499583e-08 4.94116926e-08 9.30039832e-09] [ 9.21499583e-08 -4.94116926e-08 9.30039832e-09] [ 9.21499583e-08 4.94116926e-08 -9.30039832e-09] [-9.21499583e-08 -4.94116926e-08 -9.30039832e-09] [ 9.30039832e-09 -9.21499583e-08 4.94116926e-08] [ 9.30039832e-09 9.21499583e-08 -4.94116926e-08] [-9.30039832e-09 9.21499583e-08 4.94116926e-08] [-9.30039832e-09 -9.21499583e-08 -4.94116926e-08] [ 4.94116926e-08 9.30039832e-09 -9.21499583e-08] [-4.94116926e-08 9.30039832e-09 9.21499583e-08] [ 4.94116926e-08 -9.30039832e-09 9.21499583e-08] [-4.94116926e-08 -9.30039832e-09 -9.21499583e-08] [ 3.64266158e-08 -3.19966945e-08 -3.75868222e-09] [-3.64266158e-08 3.19966945e-08 -3.75868222e-09] [-3.64266158e-08 -3.19966945e-08 3.75868222e-09] [ 3.64266158e-08 3.19966945e-08 3.75868222e-09] [-3.75868222e-09 3.64266158e-08 -3.19966945e-08] [-3.75868222e-09 -3.64266158e-08 3.19966945e-08] [ 3.75868222e-09 -3.64266158e-08 -3.19966945e-08] [ 3.75868222e-09 3.64266158e-08 3.19966945e-08] [-3.19966945e-08 -3.75868222e-09 3.64266158e-08] [ 3.19966945e-08 -3.75868222e-09 -3.64266158e-08] [-3.19966945e-08 3.75868222e-09 -3.64266158e-08] [ 3.19966945e-08 3.75868222e-09 3.64266158e-08] [-3.64266158e-08 3.19966945e-08 3.75868222e-09] [ 3.64266158e-08 -3.19966945e-08 3.75868222e-09] [ 3.64266158e-08 3.19966945e-08 -3.75868222e-09] [-3.64266158e-08 -3.19966945e-08 -3.75868222e-09] [ 3.75868222e-09 -3.64266158e-08 3.19966945e-08] [ 3.75868222e-09 3.64266158e-08 -3.19966945e-08] [-3.75868222e-09 3.64266158e-08 3.19966945e-08] [-3.75868222e-09 -3.64266158e-08 -3.19966945e-08] [ 3.19966945e-08 3.75868222e-09 -3.64266158e-08] [-3.19966945e-08 3.75868222e-09 3.64266158e-08] [ 3.19966945e-08 -3.75868222e-09 3.64266158e-08] [-3.19966945e-08 -3.75868222e-09 -3.64266158e-08]] stress = [-3.98128771e-09 -3.98128771e-09 -3.98128771e-09 0.00000000e+00 0.00000000e+00 -3.76457211e-25] energy per atom = -19.350647597099638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0