element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_50_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7447', '1.1243725', '0.44383455', '0.95000391', '0.10563518', '0.38556621', '0.076023197', '0.14213563', '0.84560683'] 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 = [[0.25 0.25 0. ] [0.70000391 0. 0. ] [0.85563518 0. 0.5 ] [0. 0.13556621 0. ] [0.8260232 0.89213563 0.84560683]] spacegroup = 50 cell = [[8.7447, 0, 0], [0, 9.8323, 0], [0, 0, 3.8812]] ========================================= Step Time Energy fmax BFGS: 0 13:33:20 -443.579818 3.2908 BFGS: 1 13:33:20 -444.553513 1.4918 BFGS: 2 13:33:20 -444.910470 0.5317 BFGS: 3 13:33:20 -444.932918 0.4676 BFGS: 4 13:33:20 -444.948959 0.4189 BFGS: 5 13:33:20 -444.970916 0.3702 BFGS: 6 13:33:20 -445.003278 0.3397 BFGS: 7 13:33:20 -445.033400 0.3791 BFGS: 8 13:33:20 -445.061567 0.3629 BFGS: 9 13:33:20 -445.091847 0.3148 BFGS: 10 13:33:20 -445.124300 0.2936 BFGS: 11 13:33:20 -445.147321 0.2781 BFGS: 12 13:33:20 -445.163758 0.2258 BFGS: 13 13:33:20 -445.186159 0.2315 BFGS: 14 13:33:20 -445.191349 0.2688 BFGS: 15 13:33:21 -445.196699 0.2832 BFGS: 16 13:33:21 -445.203862 0.2761 BFGS: 17 13:33:21 -445.208905 0.2523 BFGS: 18 13:33:21 -445.213987 0.2220 BFGS: 19 13:33:22 -445.218299 0.1958 BFGS: 20 13:33:22 -445.232487 0.2622 BFGS: 21 13:33:22 -445.242063 0.2784 BFGS: 22 13:33:23 -445.252725 0.2645 BFGS: 23 13:33:23 -445.261573 0.2296 BFGS: 24 13:33:23 -445.270157 0.1767 BFGS: 25 13:33:23 -445.275485 0.1094 BFGS: 26 13:33:24 -445.277859 0.0480 BFGS: 27 13:33:24 -445.278047 0.0512 BFGS: 28 13:33:25 -445.278147 0.0511 BFGS: 29 13:33:25 -445.278337 0.0488 BFGS: 30 13:33:25 -445.278722 0.0561 BFGS: 31 13:33:26 -445.279635 0.0888 BFGS: 32 13:33:26 -445.281214 0.1188 BFGS: 33 13:33:26 -445.282825 0.1172 BFGS: 34 13:33:26 -445.285494 0.0855 BFGS: 35 13:33:26 -445.286552 0.0319 BFGS: 36 13:33:26 -445.286591 0.0048 BFGS: 37 13:33:26 -445.286604 0.0019 BFGS: 38 13:33:26 -445.286614 0.0010 BFGS: 39 13:33:27 -445.286617 0.0005 BFGS: 40 13:33:27 -445.286615 0.0000 BFGS: 41 13:33:27 -445.286612 0.0000 BFGS: 42 13:33:27 -445.286623 0.0000 BFGS: 43 13:33:27 -445.286623 0.0000 BFGS: 44 13:33:27 -445.286619 0.0000 BFGS: 45 13:33:27 -445.286620 0.0000 BFGS: 46 13:33:27 -445.286620 0.0000 BFGS: 47 13:33:27 -445.286623 0.0000 BFGS: 48 13:33:27 -445.286624 0.0000 BFGS: 49 13:33:27 -445.286625 0.0000 BFGS: 50 13:33:27 -445.286622 0.0000 BFGS: 51 13:33:27 -445.286620 0.0000 BFGS: 52 13:33:27 -445.286626 0.0000 BFGS: 53 13:33:27 -445.286619 0.0000 BFGS: 54 13:33:28 -445.286624 0.0000 BFGS: 55 13:33:28 -445.286622 0.0000 BFGS: 56 13:33:28 -445.286622 0.0000 BFGS: 57 13:33:28 -445.286625 0.0000 BFGS: 58 13:33:28 -445.286622 0.0000 BFGS: 59 13:33:28 -445.286618 0.0000 BFGS: 60 13:33:28 -445.286622 0.0000 BFGS: 61 13:33:29 -445.286620 0.0000 BFGS: 62 13:33:29 -445.286620 0.0000 BFGS: 63 13:33:29 -445.286621 0.0000 BFGS: 64 13:33:29 -445.286622 0.0000 BFGS: 65 13:33:29 -445.286622 0.0000 BFGS: 66 13:33:29 -445.286624 0.0000 BFGS: 67 13:33:29 -445.286618 0.0000 BFGS: 68 13:33:30 -445.286622 0.0000 BFGS: 69 13:33:30 -445.286621 0.0000 BFGS: 70 13:33:30 -445.286620 0.0000 BFGS: 71 13:33:30 -445.286621 0.0000 BFGS: 72 13:33:30 -445.286622 0.0000 BFGS: 73 13:33:30 -445.286624 0.0000 BFGS: 74 13:33:30 -445.286618 0.0000 BFGS: 75 13:33:30 -445.286624 0.0000 BFGS: 76 13:33:30 -445.286621 0.0000 BFGS: 77 13:33:30 -445.286620 0.0000 BFGS: 78 13:33:31 -445.286623 0.0000 BFGS: 79 13:33:31 -445.286618 0.0000 BFGS: 80 13:33:31 -445.286624 0.0000 BFGS: 81 13:33:31 -445.286618 0.0000 BFGS: 82 13:33:31 -445.286576 0.0004 BFGS: 83 13:33:31 -445.286620 0.0004 BFGS: 84 13:33:31 -445.286615 0.0002 BFGS: 85 13:33:31 -445.286622 0.0000 BFGS: 86 13:33:31 -445.286610 0.0000 BFGS: 87 13:33:31 -445.286615 0.0000 BFGS: 88 13:33:32 -445.286626 0.0000 BFGS: 89 13:33:32 -445.286616 0.0000 BFGS: 90 13:33:32 -445.286570 0.0004 BFGS: 91 13:33:32 -445.286612 0.0000 BFGS: 92 13:33:32 -445.286613 0.0000 BFGS: 93 13:33:32 -445.286616 0.0000 BFGS: 94 13:33:32 -445.286619 0.0000 BFGS: 95 13:33:32 -445.286615 0.0000 BFGS: 96 13:33:32 -445.286612 0.0000 BFGS: 97 13:33:32 -445.286617 0.0000 BFGS: 98 13:33:33 -445.286612 0.0000 BFGS: 99 13:33:33 -445.286611 0.0000 BFGS: 100 13:33:33 -445.286617 0.0000 BFGS: 101 13:33:33 -445.286569 0.0004 BFGS: 102 13:33:33 -445.286614 0.0000 BFGS: 103 13:33:33 -445.286606 0.0000 BFGS: 104 13:33:33 -445.286604 0.0000 BFGS: 105 13:33:34 -445.286606 0.0000 BFGS: 106 13:33:34 -445.286607 0.0000 BFGS: 107 13:33:34 -445.286609 0.0000 BFGS: 108 13:33:34 -445.286608 0.0000 BFGS: 109 13:33:34 -445.286609 0.0000 BFGS: 110 13:33:34 -445.286605 0.0000 BFGS: 111 13:33:34 -445.286613 0.0000 BFGS: 112 13:33:34 -445.286604 0.0000 BFGS: 113 13:33:34 -445.286609 0.0000 BFGS: 114 13:33:35 -445.286610 0.0000 BFGS: 115 13:33:35 -445.286606 0.0000 BFGS: 116 13:33:35 -445.286607 0.0000 BFGS: 117 13:33:35 -445.286612 0.0000 BFGS: 118 13:33:35 -445.286605 0.0000 BFGS: 119 13:33:35 -445.286607 0.0000 BFGS: 120 13:33:35 -445.286606 0.0000 BFGS: 121 13:33:35 -445.286610 0.0000 BFGS: 122 13:33:35 -445.286606 0.0000 BFGS: 123 13:33:35 -445.286612 0.0000 BFGS: 124 13:33:35 -445.286607 0.0000 BFGS: 125 13:33:35 -445.286610 0.0000 BFGS: 126 13:33:36 -445.286607 0.0000 BFGS: 127 13:33:36 -445.286609 0.0000 BFGS: 128 13:33:36 -445.286608 0.0000 BFGS: 129 13:33:36 -445.286609 0.0000 BFGS: 130 13:33:36 -445.286610 0.0000 BFGS: 131 13:33:36 -445.286606 0.0000 BFGS: 132 13:33:36 -445.286607 0.0000 BFGS: 133 13:33:36 -445.286610 0.0000 BFGS: 134 13:33:36 -445.286609 0.0000 BFGS: 135 13:33:36 -445.286607 0.0000 BFGS: 136 13:33:37 -445.286610 0.0000 BFGS: 137 13:33:37 -445.286607 0.0000 BFGS: 138 13:33:37 -445.286609 0.0000 BFGS: 139 13:33:37 -445.286608 0.0000 BFGS: 140 13:33:37 -445.286609 0.0000 BFGS: 141 13:33:38 -445.286607 0.0000 BFGS: 142 13:33:38 -445.286562 0.0004 BFGS: 143 13:33:38 -445.286613 0.0000 BFGS: 144 13:33:38 -445.286607 0.0000 BFGS: 145 13:33:38 -445.286604 0.0000 BFGS: 146 13:33:38 -445.286606 0.0000 BFGS: 147 13:33:38 -445.286607 0.0000 BFGS: 148 13:33:38 -445.286610 0.0000 BFGS: 149 13:33:39 -445.286607 0.0000 BFGS: 150 13:33:39 -445.286609 0.0000 BFGS: 151 13:33:39 -445.286560 0.0004 BFGS: 152 13:33:39 -445.286607 0.0000 BFGS: 153 13:33:39 -445.286604 0.0000 BFGS: 154 13:33:39 -445.286606 0.0000 BFGS: 155 13:33:39 -445.286607 0.0000 BFGS: 156 13:33:40 -445.286610 0.0000 BFGS: 157 13:33:40 -445.286607 0.0000 BFGS: 158 13:33:40 -445.286609 0.0000 BFGS: 159 13:33:40 -445.286610 0.0000 BFGS: 160 13:33:40 -445.286559 0.0004 BFGS: 161 13:33:40 -445.286606 0.0000 BFGS: 162 13:33:40 -445.286607 0.0000 BFGS: 163 13:33:40 -445.286608 0.0000 BFGS: 164 13:33:41 -445.286605 0.0000 BFGS: 165 13:33:41 -445.286609 0.0000 BFGS: 166 13:33:41 -445.286608 0.0000 BFGS: 167 13:33:41 -445.286610 0.0000 BFGS: 168 13:33:41 -445.286608 0.0000 BFGS: 169 13:33:42 -445.286610 0.0000 BFGS: 170 13:33:42 -445.286605 0.0000 BFGS: 171 13:33:42 -445.286612 0.0000 BFGS: 172 13:33:42 -445.286609 0.0000 BFGS: 173 13:33:43 -445.286608 0.0000 BFGS: 174 13:33:43 -445.286612 0.0000 BFGS: 175 13:33:43 -445.286608 0.0000 BFGS: 176 13:33:43 -445.286610 0.0000 BFGS: 177 13:33:43 -445.286606 0.0000 BFGS: 178 13:33:43 -445.286562 0.0004 BFGS: 179 13:33:43 -445.286606 0.0000 BFGS: 180 13:33:43 -445.286604 0.0000 BFGS: 181 13:33:43 -445.286608 0.0000 BFGS: 182 13:33:43 -445.286610 0.0000 BFGS: 183 13:33:43 -445.286608 0.0000 BFGS: 184 13:33:44 -445.286607 0.0000 BFGS: 185 13:33:44 -445.286563 0.0004 BFGS: 186 13:33:44 -445.286610 0.0000 BFGS: 187 13:33:44 -445.286612 0.0000 BFGS: 188 13:33:44 -445.286613 0.0000 BFGS: 189 13:33:44 -445.286614 0.0000 BFGS: 190 13:33:44 -445.286613 0.0000 BFGS: 191 13:33:44 -445.286610 0.0000 BFGS: 192 13:33:44 -445.286617 0.0000 BFGS: 193 13:33:44 -445.286563 0.0004 BFGS: 194 13:33:44 -445.286614 0.0000 BFGS: 195 13:33:45 -445.286611 0.0000 BFGS: 196 13:33:45 -445.286613 0.0000 BFGS: 197 13:33:45 -445.286613 0.0000 BFGS: 198 13:33:45 -445.286613 0.0000 BFGS: 199 13:33:45 -445.286614 0.0000 BFGS: 200 13:33:45 -445.286614 0.0000 BFGS: 201 13:33:45 -445.286613 0.0000 BFGS: 202 13:33:45 -445.286618 0.0000 BFGS: 203 13:33:45 -445.286611 0.0000 BFGS: 204 13:33:45 -445.286618 0.0000 BFGS: 205 13:33:46 -445.286613 0.0000 BFGS: 206 13:33:46 -445.286614 0.0000 BFGS: 207 13:33:46 -445.286614 0.0000 BFGS: 208 13:33:46 -445.286611 0.0000 BFGS: 209 13:33:46 -445.286570 0.0004 BFGS: 210 13:33:46 -445.286615 0.0000 BFGS: 211 13:33:46 -445.286563 0.0004 BFGS: 212 13:33:47 -445.286610 0.0000 BFGS: 213 13:33:47 -445.286610 0.0000 BFGS: 214 13:33:47 -445.286612 0.0000 BFGS: 215 13:33:47 -445.286621 0.0000 BFGS: 216 13:33:47 -445.286614 0.0000 BFGS: 217 13:33:47 -445.286617 0.0000 BFGS: 218 13:33:48 -445.286615 0.0000 BFGS: 219 13:33:48 -445.286614 0.0000 BFGS: 220 13:33:48 -445.286614 0.0000 BFGS: 221 13:33:48 -445.286614 0.0000 BFGS: 222 13:33:48 -445.286618 0.0000 BFGS: 223 13:33:48 -445.286616 0.0000 BFGS: 224 13:33:48 -445.286615 0.0000 BFGS: 225 13:33:48 -445.286614 0.0000 BFGS: 226 13:33:48 -445.286618 0.0000 BFGS: 227 13:33:49 -445.286614 0.0000 BFGS: 228 13:33:49 -445.286612 0.0000 BFGS: 229 13:33:49 -445.286617 0.0000 BFGS: 230 13:33:49 -445.286567 0.0004 BFGS: 231 13:33:49 -445.286611 0.0000 BFGS: 232 13:33:49 -445.286612 0.0000 BFGS: 233 13:33:49 -445.286621 0.0000 BFGS: 234 13:33:49 -445.286614 0.0000 BFGS: 235 13:33:50 -445.286617 0.0000 BFGS: 236 13:33:50 -445.286615 0.0000 BFGS: 237 13:33:50 -445.286614 0.0000 BFGS: 238 13:33:50 -445.286615 0.0000 BFGS: 239 13:33:50 -445.286614 0.0000 BFGS: 240 13:33:50 -445.286618 0.0000 BFGS: 241 13:33:50 -445.286616 0.0000 BFGS: 242 13:33:50 -445.286619 0.0000 BFGS: 243 13:33:50 -445.286616 0.0000 BFGS: 244 13:33:51 -445.286619 0.0000 BFGS: 245 13:33:51 -445.286616 0.0000 BFGS: 246 13:33:51 -445.286618 0.0000 BFGS: 247 13:33:51 -445.286616 0.0000 BFGS: 248 13:33:51 -445.286612 0.0000 BFGS: 249 13:33:51 -445.286621 0.0000 BFGS: 250 13:33:52 -445.286614 0.0000 BFGS: 251 13:33:52 -445.286617 0.0000 BFGS: 252 13:33:52 -445.286615 0.0000 BFGS: 253 13:33:52 -445.286614 0.0000 BFGS: 254 13:33:52 -445.286615 0.0000 BFGS: 255 13:33:52 -445.286614 0.0000 BFGS: 256 13:33:52 -445.286618 0.0000 BFGS: 257 13:33:52 -445.286616 0.0000 BFGS: 258 13:33:52 -445.286619 0.0000 BFGS: 259 13:33:53 -445.286616 0.0000 BFGS: 260 13:33:53 -445.286619 0.0000 BFGS: 261 13:33:53 -445.286616 0.0000 BFGS: 262 13:33:53 -445.286618 0.0000 BFGS: 263 13:33:53 -445.286616 0.0000 BFGS: 264 13:33:53 -445.286615 0.0000 BFGS: 265 13:33:53 -445.286618 0.0000 BFGS: 266 13:33:53 -445.286612 0.0000 BFGS: 267 13:33:53 -445.286617 0.0000 BFGS: 268 13:33:53 -445.286615 0.0000 BFGS: 269 13:33:54 -445.286614 0.0000 BFGS: 270 13:33:54 -445.286616 0.0000 BFGS: 271 13:33:54 -445.286614 0.0000 BFGS: 272 13:33:54 -445.286618 0.0000 BFGS: 273 13:33:54 -445.286616 0.0000 BFGS: 274 13:33:54 -445.286619 0.0000 BFGS: 275 13:33:54 -445.286616 0.0000 BFGS: 276 13:33:55 -445.286619 0.0000 BFGS: 277 13:33:55 -445.286616 0.0000 BFGS: 278 13:33:55 -445.286570 0.0004 BFGS: 279 13:33:55 -445.286611 0.0000 BFGS: 280 13:33:55 -445.286564 0.0004 BFGS: 281 13:33:55 -445.286614 0.0000 BFGS: 282 13:33:55 -445.286612 0.0000 BFGS: 283 13:33:56 -445.286615 0.0000 BFGS: 284 13:33:56 -445.286619 0.0000 BFGS: 285 13:33:56 -445.286568 0.0004 BFGS: 286 13:33:56 -445.286610 0.0000 BFGS: 287 13:33:57 -445.286571 0.0004 BFGS: 288 13:33:57 -445.286612 0.0000 BFGS: 289 13:33:57 -445.286614 0.0000 BFGS: 290 13:33:57 -445.286613 0.0000 BFGS: 291 13:33:57 -445.286616 0.0000 BFGS: 292 13:33:57 -445.286619 0.0000 BFGS: 293 13:33:58 -445.286616 0.0000 BFGS: 294 13:33:58 -445.286619 0.0000 BFGS: 295 13:33:58 -445.286616 0.0000 BFGS: 296 13:33:58 -445.286619 0.0000 BFGS: 297 13:33:58 -445.286616 0.0000 BFGS: 298 13:33:58 -445.286619 0.0000 BFGS: 299 13:33:59 -445.286616 0.0000 BFGS: 300 13:33:59 -445.286619 0.0000 BFGS: 301 13:33:59 -445.286616 0.0000 BFGS: 302 13:33:59 -445.286619 0.0000 BFGS: 303 13:33:59 -445.286616 0.0000 BFGS: 304 13:33:59 -445.286616 0.0000 BFGS: 305 13:34:00 -445.286617 0.0000 BFGS: 306 13:34:00 -445.286618 0.0000 BFGS: 307 13:34:00 -445.286619 0.0000 BFGS: 308 13:34:00 -445.286616 0.0000 BFGS: 309 13:34:00 -445.286571 0.0004 BFGS: 310 13:34:00 -445.286613 0.0000 BFGS: 311 13:34:00 -445.286614 0.0000 BFGS: 312 13:34:01 -445.286615 0.0000 BFGS: 313 13:34:01 -445.286619 0.0000 BFGS: 314 13:34:01 -445.286615 0.0000 BFGS: 315 13:34:01 -445.286620 0.0000 BFGS: 316 13:34:01 -445.286616 0.0000 BFGS: 317 13:34:02 -445.286619 0.0000 BFGS: 318 13:34:02 -445.286616 0.0000 BFGS: 319 13:34:02 -445.286619 0.0000 BFGS: 320 13:34:02 -445.286616 0.0000 BFGS: 321 13:34:02 -445.286619 0.0000 BFGS: 322 13:34:02 -445.286616 0.0000 BFGS: 323 13:34:02 -445.286619 0.0000 BFGS: 324 13:34:02 -445.286616 0.0000 BFGS: 325 13:34:02 -445.286619 0.0000 BFGS: 326 13:34:02 -445.286616 0.0000 BFGS: 327 13:34:03 -445.286571 0.0004 BFGS: 328 13:34:03 -445.286613 0.0000 BFGS: 329 13:34:03 -445.286618 0.0000 BFGS: 330 13:34:03 -445.286613 0.0000 BFGS: 331 13:34:03 -445.286621 0.0000 BFGS: 332 13:34:03 -445.286616 0.0000 BFGS: 333 13:34:04 -445.286619 0.0000 BFGS: 334 13:34:04 -445.286616 0.0000 BFGS: 335 13:34:04 -445.286619 0.0000 BFGS: 336 13:34:04 -445.286616 0.0000 BFGS: 337 13:34:04 -445.286619 0.0000 BFGS: 338 13:34:04 -445.286616 0.0000 BFGS: 339 13:34:04 -445.286619 0.0000 BFGS: 340 13:34:05 -445.286572 0.0004 BFGS: 341 13:34:05 -445.286613 0.0000 BFGS: 342 13:34:05 -445.286614 0.0000 BFGS: 343 13:34:05 -445.286623 0.0000 BFGS: 344 13:34:05 -445.286617 0.0000 BFGS: 345 13:34:06 -445.286619 0.0000 BFGS: 346 13:34:06 -445.286617 0.0000 BFGS: 347 13:34:06 -445.286619 0.0000 BFGS: 348 13:34:06 -445.286617 0.0000 BFGS: 349 13:34:06 -445.286620 0.0000 BFGS: 350 13:34:07 -445.286621 0.0000 BFGS: 351 13:34:07 -445.286616 0.0000 BFGS: 352 13:34:07 -445.286621 0.0000 BFGS: 353 13:34:07 -445.286619 0.0000 BFGS: 354 13:34:07 -445.286617 0.0000 BFGS: 355 13:34:07 -445.286572 0.0004 BFGS: 356 13:34:07 -445.286612 0.0000 BFGS: 357 13:34:08 -445.286617 0.0000 BFGS: 358 13:34:08 -445.286623 0.0000 BFGS: 359 13:34:08 -445.286617 0.0000 BFGS: 360 13:34:08 -445.286619 0.0000 BFGS: 361 13:34:08 -445.286570 0.0004 BFGS: 362 13:34:08 -445.286617 0.0000 BFGS: 363 13:34:08 -445.286623 0.0000 BFGS: 364 13:34:08 -445.286617 0.0000 BFGS: 365 13:34:08 -445.286619 0.0000 BFGS: 366 13:34:09 -445.286617 0.0000 BFGS: 367 13:34:09 -445.286571 0.0004 BFGS: 368 13:34:09 -445.286617 0.0000 BFGS: 369 13:34:09 -445.286575 0.0004 BFGS: 370 13:34:09 -445.286617 0.0000 BFGS: 371 13:34:09 -445.286619 0.0000 BFGS: 372 13:34:09 -445.286617 0.0000 BFGS: 373 13:34:10 -445.286573 0.0004 BFGS: 374 13:34:10 -445.286617 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13:51:25 -445.286618 0.0000 BFGS: 9754 13:51:25 -445.286579 0.0004 BFGS: 9755 13:51:25 -445.286618 0.0000 BFGS: 9756 13:51:25 -445.286573 0.0004 BFGS: 9757 13:51:25 -445.286620 0.0000 BFGS: 9758 13:51:26 -445.286624 0.0000 BFGS: 9759 13:51:26 -445.286620 0.0000 BFGS: 9760 13:51:26 -445.286624 0.0000 BFGS: 9761 13:51:26 -445.286624 0.0000 BFGS: 9762 13:51:26 -445.286625 0.0000 BFGS: 9763 13:51:26 -445.286624 0.0000 BFGS: 9764 13:51:26 -445.286625 0.0000 BFGS: 9765 13:51:26 -445.286621 0.0000 BFGS: 9766 13:51:26 -445.286625 0.0000 BFGS: 9767 13:51:26 -445.286624 0.0000 BFGS: 9768 13:51:27 -445.286625 0.0000 BFGS: 9769 13:51:27 -445.286622 0.0000 BFGS: 9770 13:51:27 -445.286576 0.0004 BFGS: 9771 13:51:27 -445.286618 0.0000 BFGS: 9772 13:51:27 -445.286627 0.0000 BFGS: 9773 13:51:27 -445.286622 0.0000 BFGS: 9774 13:51:27 -445.286627 0.0000 BFGS: 9775 13:51:27 -445.286618 0.0000 BFGS: 9776 13:51:27 -445.286627 0.0000 BFGS: 9777 13:51:27 -445.286574 0.0004 BFGS: 9778 13:51:27 -445.286622 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13:51:29 -445.286579 0.0004 BFGS: 9805 13:51:29 -445.286617 0.0000 BFGS: 9806 13:51:29 -445.286627 0.0000 BFGS: 9807 13:51:29 -445.286620 0.0000 BFGS: 9808 13:51:29 -445.286625 0.0000 BFGS: 9809 13:51:30 -445.286623 0.0000 BFGS: 9810 13:51:30 -445.286626 0.0000 BFGS: 9811 13:51:30 -445.286623 0.0000 BFGS: 9812 13:51:30 -445.286626 0.0000 BFGS: 9813 13:51:30 -445.286573 0.0004 BFGS: 9814 13:51:30 -445.286571 0.0004 BFGS: 9815 13:51:30 -445.286620 0.0000 BFGS: 9816 13:51:30 -445.286625 0.0000 BFGS: 9817 13:51:30 -445.286620 0.0000 BFGS: 9818 13:51:30 -445.286627 0.0000 BFGS: 9819 13:51:30 -445.286622 0.0000 BFGS: 9820 13:51:30 -445.286627 0.0000 BFGS: 9821 13:51:31 -445.286624 0.0000 BFGS: 9822 13:51:31 -445.286625 0.0000 BFGS: 9823 13:51:31 -445.286620 0.0000 BFGS: 9824 13:51:31 -445.286626 0.0000 BFGS: 9825 13:51:31 -445.286623 0.0000 BFGS: 9826 13:51:31 -445.286621 0.0000 BFGS: 9827 13:51:31 -445.286626 0.0000 BFGS: 9828 13:51:31 -445.286623 0.0000 BFGS: 9829 13:51:31 -445.286624 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13:51:34 -445.286623 0.0000 BFGS: 9856 13:51:34 -445.286623 0.0000 BFGS: 9857 13:51:34 -445.286626 0.0000 BFGS: 9858 13:51:34 -445.286621 0.0000 BFGS: 9859 13:51:34 -445.286626 0.0000 BFGS: 9860 13:51:34 -445.286623 0.0000 BFGS: 9861 13:51:34 -445.286621 0.0000 BFGS: 9862 13:51:34 -445.286626 0.0000 BFGS: 9863 13:51:35 -445.286623 0.0000 BFGS: 9864 13:51:35 -445.286621 0.0000 BFGS: 9865 13:51:35 -445.286623 0.0000 BFGS: 9866 13:51:35 -445.286574 0.0004 BFGS: 9867 13:51:35 -445.286571 0.0004 BFGS: 9868 13:51:35 -445.286620 0.0000 BFGS: 9869 13:51:35 -445.286625 0.0000 BFGS: 9870 13:51:35 -445.286620 0.0000 BFGS: 9871 13:51:35 -445.286626 0.0000 BFGS: 9872 13:51:35 -445.286623 0.0000 BFGS: 9873 13:51:35 -445.286575 0.0004 BFGS: 9874 13:51:35 -445.286620 0.0000 BFGS: 9875 13:51:35 -445.286625 0.0000 BFGS: 9876 13:51:35 -445.286623 0.0000 BFGS: 9877 13:51:36 -445.286626 0.0000 BFGS: 9878 13:51:36 -445.286575 0.0004 BFGS: 9879 13:51:36 -445.286619 0.0000 BFGS: 9880 13:51:36 -445.286623 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13:51:38 -445.286623 0.0000 BFGS: 9907 13:51:38 -445.286621 0.0000 BFGS: 9908 13:51:38 -445.286575 0.0004 BFGS: 9909 13:51:38 -445.286617 0.0000 BFGS: 9910 13:51:38 -445.286623 0.0000 BFGS: 9911 13:51:38 -445.286626 0.0000 BFGS: 9912 13:51:38 -445.286623 0.0000 BFGS: 9913 13:51:38 -445.286623 0.0000 BFGS: 9914 13:51:38 -445.286623 0.0000 BFGS: 9915 13:51:38 -445.286626 0.0000 BFGS: 9916 13:51:38 -445.286623 0.0000 BFGS: 9917 13:51:39 -445.286621 0.0000 BFGS: 9918 13:51:39 -445.286627 0.0000 BFGS: 9919 13:51:39 -445.286623 0.0000 BFGS: 9920 13:51:39 -445.286573 0.0004 BFGS: 9921 13:51:39 -445.286619 0.0000 BFGS: 9922 13:51:39 -445.286626 0.0000 BFGS: 9923 13:51:39 -445.286623 0.0000 BFGS: 9924 13:51:39 -445.286623 0.0000 BFGS: 9925 13:51:39 -445.286623 0.0000 BFGS: 9926 13:51:39 -445.286626 0.0000 BFGS: 9927 13:51:39 -445.286623 0.0000 BFGS: 9928 13:51:39 -445.286623 0.0000 BFGS: 9929 13:51:39 -445.286623 0.0000 BFGS: 9930 13:51:39 -445.286624 0.0000 BFGS: 9931 13:51:40 -445.286620 0.0000 BFGS: 9932 13:51:40 -445.286624 0.0000 BFGS: 9933 13:51:40 -445.286624 0.0000 BFGS: 9934 13:51:40 -445.286576 0.0004 BFGS: 9935 13:51:40 -445.286619 0.0000 BFGS: 9936 13:51:40 -445.286623 0.0000 BFGS: 9937 13:51:40 -445.286626 0.0000 BFGS: 9938 13:51:40 -445.286623 0.0000 BFGS: 9939 13:51:40 -445.286623 0.0000 BFGS: 9940 13:51:40 -445.286623 0.0000 BFGS: 9941 13:51:40 -445.286626 0.0000 BFGS: 9942 13:51:40 -445.286621 0.0000 BFGS: 9943 13:51:40 -445.286624 0.0000 BFGS: 9944 13:51:41 -445.286626 0.0000 BFGS: 9945 13:51:41 -445.286623 0.0000 BFGS: 9946 13:51:41 -445.286621 0.0000 BFGS: 9947 13:51:41 -445.286627 0.0000 BFGS: 9948 13:51:41 -445.286623 0.0000 BFGS: 9949 13:51:41 -445.286621 0.0000 BFGS: 9950 13:51:41 -445.286626 0.0000 BFGS: 9951 13:51:41 -445.286620 0.0000 BFGS: 9952 13:51:41 -445.286621 0.0000 BFGS: 9953 13:51:41 -445.286627 0.0000 BFGS: 9954 13:51:41 -445.286576 0.0004 BFGS: 9955 13:51:42 -445.286617 0.0000 BFGS: 9956 13:51:42 -445.286626 0.0000 BFGS: 9957 13:51:42 -445.286623 0.0000 BFGS: 9958 13:51:42 -445.286623 0.0000 BFGS: 9959 13:51:42 -445.286623 0.0000 BFGS: 9960 13:51:42 -445.286578 0.0004 BFGS: 9961 13:51:42 -445.286619 0.0000 BFGS: 9962 13:51:42 -445.286621 0.0000 BFGS: 9963 13:51:42 -445.286626 0.0000 BFGS: 9964 13:51:42 -445.286623 0.0000 BFGS: 9965 13:51:42 -445.286623 0.0000 BFGS: 9966 13:51:43 -445.286623 0.0000 BFGS: 9967 13:51:43 -445.286626 0.0000 BFGS: 9968 13:51:43 -445.286623 0.0000 BFGS: 9969 13:51:43 -445.286621 0.0000 BFGS: 9970 13:51:43 -445.286576 0.0004 BFGS: 9971 13:51:43 -445.286620 0.0000 BFGS: 9972 13:51:43 -445.286625 0.0000 BFGS: 9973 13:51:43 -445.286620 0.0000 BFGS: 9974 13:51:43 -445.286626 0.0000 BFGS: 9975 13:51:43 -445.286623 0.0000 BFGS: 9976 13:51:43 -445.286623 0.0000 BFGS: 9977 13:51:43 -445.286576 0.0004 BFGS: 9978 13:51:44 -445.286620 0.0000 BFGS: 9979 13:51:44 -445.286625 0.0000 BFGS: 9980 13:51:44 -445.286623 0.0000 BFGS: 9981 13:51:44 -445.286623 0.0000 BFGS: 9982 13:51:44 -445.286626 0.0000 BFGS: 9983 13:51:44 -445.286623 0.0000 BFGS: 9984 13:51:44 -445.286623 0.0000 BFGS: 9985 13:51:44 -445.286576 0.0004 BFGS: 9986 13:51:44 -445.286620 0.0000 BFGS: 9987 13:51:44 -445.286625 0.0000 BFGS: 9988 13:51:44 -445.286620 0.0000 BFGS: 9989 13:51:45 -445.286623 0.0000 BFGS: 9990 13:51:45 -445.286626 0.0000 BFGS: 9991 13:51:45 -445.286623 0.0000 BFGS: 9992 13:51:45 -445.286623 0.0000 BFGS: 9993 13:51:45 -445.286624 0.0000 BFGS: 9994 13:51:45 -445.286626 0.0000 BFGS: 9995 13:51:45 -445.286623 0.0000 BFGS: 9996 13:51:46 -445.286621 0.0000 BFGS: 9997 13:51:46 -445.286624 0.0000 BFGS: 9998 13:51:46 -445.286578 0.0004 BFGS: 9999 13:51:46 -445.286619 0.0000 BFGS: 10000 13:51:46 -445.286621 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.7004754088221524e-05 eV/Angstrom Maximum stress component: 2.9537514252943185e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.02229937e-01 1.53650717e-36 0.00000000e+00] [2.97770063e-01 0.00000000e+00 0.00000000e+00] [7.97770063e-01 5.00000000e-01 5.95408493e-35] [2.02229937e-01 5.00000000e-01 1.86554756e-35] [8.47268236e-01 2.78559559e-37 5.00000000e-01] [1.52731764e-01 2.44664759e-36 5.00000000e-01] [6.52731764e-01 5.00000000e-01 5.00000000e-01] [3.47268236e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.32276286e-01 8.88307489e-36] [0.00000000e+00 8.67723714e-01 1.21865014e-36] [5.00000000e-01 3.67723714e-01 0.00000000e+00] [5.00000000e-01 6.32276286e-01 4.93418703e-37] [8.23459087e-01 8.89883641e-01 8.44959285e-01] [1.76540913e-01 1.10116359e-01 8.44959285e-01] [1.76540913e-01 8.89883641e-01 1.55040715e-01] [8.23459087e-01 1.10116359e-01 1.55040715e-01] [6.76540913e-01 6.10116359e-01 1.55040715e-01] [3.23459087e-01 3.89883641e-01 1.55040715e-01] [3.23459087e-01 6.10116359e-01 8.44959285e-01] [6.76540913e-01 3.89883641e-01 8.44959285e-01]] cellpar = Cell([8.619855425926014, 9.848735630243684, 3.69232941358208]) forces = [[-3.42248510e-22 -1.56416317e-21 -7.63555827e-25] [ 1.14082837e-22 -5.21387723e-22 -7.63555827e-25] [ 1.14082837e-22 5.21387723e-22 -7.63555827e-25] [-1.14082837e-22 -1.56416317e-21 -7.63555827e-25] [-1.72757837e-06 0.00000000e+00 0.00000000e+00] [ 1.72757837e-06 0.00000000e+00 0.00000000e+00] [ 1.72757837e-06 0.00000000e+00 0.00000000e+00] [-1.72757837e-06 0.00000000e+00 7.28183581e-31] [-1.18193331e-06 0.00000000e+00 0.00000000e+00] [ 1.18193331e-06 1.94232063e-30 0.00000000e+00] [ 1.18193331e-06 -2.91348094e-30 -5.82546865e-30] [-1.18193331e-06 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 1.44452633e-05 0.00000000e+00] [ 0.00000000e+00 -1.44452633e-05 0.00000000e+00] [ 0.00000000e+00 -1.44452633e-05 0.00000000e+00] [ 0.00000000e+00 1.44452633e-05 0.00000000e+00] [ 2.24543289e-06 2.70047541e-05 -2.52532907e-07] [-2.24543289e-06 -2.70047541e-05 -2.52532907e-07] [-2.24543289e-06 2.70047541e-05 2.52532907e-07] [ 2.24543289e-06 -2.70047541e-05 2.52532907e-07] [-2.24543289e-06 -2.70047541e-05 2.52532907e-07] [ 2.24543289e-06 2.70047541e-05 2.52532907e-07] [ 2.24543289e-06 -2.70047541e-05 -2.52532907e-07] [-2.24543289e-06 2.70047541e-05 -2.52532907e-07]] stress = [2.25578247e-07 2.95375143e-07 1.67541052e-07 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.553609209520783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0