element(s): ['Mg', 'O'] AFLOW prototype label: AB_hP24_192_l_l Parameter names: ['a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6894', '0.43200817', '0.12273306', '0.45452356', '0.45180865', '0.12274267'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'O'] representative atom coordinates = [[0.12273306 0.45452356 0. ] [0.45180865 0.12274267 0. ]] spacegroup = 192 cell = [[9.6894, 0, 0], [-4.8447, 8.3912665474289, 0], [0, 0, 4.1859]] ========================================= Step Time Energy fmax BFGS: 0 12:45:21 -500.729504 1.263770 BFGS: 1 12:45:21 -500.800493 1.235768 BFGS: 2 12:45:22 -500.933695 1.155377 BFGS: 3 12:45:22 -501.047142 1.073377 BFGS: 4 12:45:23 -501.156349 0.990299 BFGS: 5 12:45:24 -501.261240 0.906295 BFGS: 6 12:45:25 -501.363872 0.821253 BFGS: 7 12:45:25 -501.459037 0.735187 BFGS: 8 12:45:26 -501.548120 0.648065 BFGS: 9 12:45:26 -501.629556 0.566178 BFGS: 10 12:45:26 -501.702688 0.526285 BFGS: 11 12:45:27 -501.766957 0.476013 BFGS: 12 12:45:27 -501.821624 0.415966 BFGS: 13 12:45:28 -501.866487 0.346299 BFGS: 14 12:45:28 -501.900989 0.266286 BFGS: 15 12:45:28 -501.924637 0.173756 BFGS: 16 12:45:28 -501.937117 0.105722 BFGS: 17 12:45:29 -501.940440 0.106098 BFGS: 18 12:45:29 -501.947686 0.084401 BFGS: 19 12:45:29 -501.949609 0.052730 BFGS: 20 12:45:29 -501.950228 0.034986 BFGS: 21 12:45:30 -501.950372 0.032606 BFGS: 22 12:45:30 -501.950473 0.033179 BFGS: 23 12:45:31 -501.950572 0.035610 BFGS: 24 12:45:31 -501.950721 0.039492 BFGS: 25 12:45:31 -501.951267 0.042381 BFGS: 26 12:45:31 -501.951883 0.044599 BFGS: 27 12:45:32 -501.952895 0.030511 BFGS: 28 12:45:32 -501.953285 0.009295 BFGS: 29 12:45:32 -501.953378 0.001759 BFGS: 30 12:45:32 -501.953385 0.000365 BFGS: 31 12:45:32 -501.953357 0.000181 BFGS: 32 12:45:32 -501.953517 0.000071 BFGS: 33 12:45:33 -501.953367 0.000189 BFGS: 34 12:45:33 -501.953379 0.000035 BFGS: 35 12:45:33 -501.953377 0.000023 BFGS: 36 12:45:34 -501.953381 0.000015 BFGS: 37 12:45:34 -501.953369 0.000004 BFGS: 38 12:45:35 -501.953365 0.000002 BFGS: 39 12:45:35 -501.953362 0.000004 BFGS: 40 12:45:36 -501.953377 0.000001 BFGS: 41 12:45:37 -501.953363 0.000001 BFGS: 42 12:45:37 -501.953368 0.000001 BFGS: 43 12:45:38 -501.953514 0.000060 BFGS: 44 12:45:38 -501.953368 0.000002 BFGS: 45 12:45:38 -501.953362 0.000001 BFGS: 46 12:45:38 -501.953362 0.000002 BFGS: 47 12:45:39 -501.953373 0.000001 BFGS: 48 12:45:39 -501.953364 0.000001 BFGS: 49 12:45:39 -501.953363 0.000000 BFGS: 50 12:45:39 -501.953512 0.000060 BFGS: 51 12:45:39 -501.953370 0.000001 BFGS: 52 12:45:39 -501.953373 0.000001 BFGS: 53 12:45:39 -501.953376 0.000001 BFGS: 54 12:45:39 -501.953360 0.000002 BFGS: 55 12:45:39 -501.953359 0.000002 BFGS: 56 12:45:39 -501.953377 0.000001 BFGS: 57 12:45:39 -501.953381 0.000001 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-501.953392 0.000001 BFGS: 84 12:45:45 -501.953383 0.000001 BFGS: 85 12:45:45 -501.953385 0.000001 BFGS: 86 12:45:45 -501.953384 0.000001 BFGS: 87 12:45:45 -501.953385 0.000001 BFGS: 88 12:45:45 -501.953388 0.000001 BFGS: 89 12:45:46 -501.953381 0.000001 BFGS: 90 12:45:46 -501.953392 0.000001 BFGS: 91 12:45:46 -501.953383 0.000001 BFGS: 92 12:45:47 -501.953392 0.000001 BFGS: 93 12:45:47 -501.953383 0.000001 BFGS: 94 12:45:47 -501.953392 0.000001 BFGS: 95 12:45:48 -501.953383 0.000001 BFGS: 96 12:45:48 -501.953384 0.000001 BFGS: 97 12:45:48 -501.953383 0.000000 BFGS: 98 12:45:48 -501.953392 0.000001 BFGS: 99 12:45:48 -501.953383 0.000001 BFGS: 100 12:45:48 -501.953392 0.000001 BFGS: 101 12:45:49 -501.953383 0.000001 BFGS: 102 12:45:49 -501.953392 0.000001 BFGS: 103 12:45:49 -501.953383 0.000001 BFGS: 104 12:45:49 -501.953507 0.000037 BFGS: 105 12:45:49 -501.953382 0.000001 BFGS: 106 12:45:49 -501.953392 0.000001 BFGS: 107 12:45:49 -501.953383 0.000001 BFGS: 108 12:45:49 -501.953541 0.000060 BFGS: 109 12:45:50 -501.953533 0.000060 BFGS: 110 12:45:50 -501.953384 0.000004 BFGS: 111 12:45:51 -501.953377 0.000003 BFGS: 112 12:45:52 -501.953365 0.000001 BFGS: 113 12:45:52 -501.953368 0.000001 BFGS: 114 12:45:52 -501.953373 0.000001 BFGS: 115 12:45:52 -501.953366 0.000001 BFGS: 116 12:45:52 -501.953363 0.000001 BFGS: 117 12:45:52 -501.953369 0.000001 BFGS: 118 12:45:52 -501.953364 0.000001 BFGS: 119 12:45:53 -501.953374 0.000001 BFGS: 120 12:45:53 -501.953363 0.000001 BFGS: 121 12:45:53 -501.953363 0.000001 BFGS: 122 12:45:54 -501.953362 0.000001 BFGS: 123 12:45:54 -501.953363 0.000001 BFGS: 124 12:45:54 -501.953363 0.000001 BFGS: 125 12:45:54 -501.953368 0.000001 BFGS: 126 12:45:54 -501.953362 0.000001 BFGS: 127 12:45:54 -501.953361 0.000002 BFGS: 128 12:45:54 -501.953370 0.000001 BFGS: 129 12:45:54 -501.953387 0.000001 BFGS: 130 12:45:54 -501.953382 0.000000 BFGS: 131 12:45:54 -501.953362 0.000001 BFGS: 132 12:45:55 -501.953478 0.000035 BFGS: 133 12:45:55 -501.953363 0.000001 BFGS: 134 12:45:56 -501.953521 0.000060 BFGS: 135 12:45:56 -501.953374 0.000003 BFGS: 136 12:45:57 -501.953389 0.000003 BFGS: 137 12:45:57 -501.953374 0.000003 BFGS: 138 12:45:57 -501.953384 0.000003 BFGS: 139 12:45:57 -501.953535 0.000060 BFGS: 140 12:45:57 -501.953384 0.000003 BFGS: 141 12:45:58 -501.953385 0.000003 BFGS: 142 12:45:58 -501.953377 0.000002 BFGS: 143 12:45:58 -501.953377 0.000002 BFGS: 144 12:45:58 -501.953385 0.000003 BFGS: 145 12:45:58 -501.953377 0.000002 BFGS: 146 12:45:58 -501.953382 0.000002 BFGS: 147 12:45:58 -501.953383 0.000002 BFGS: 148 12:45:58 -501.953377 0.000002 BFGS: 149 12:45:58 -501.953388 0.000002 BFGS: 150 12:45:58 -501.953371 0.000001 BFGS: 151 12:45:58 -501.953392 0.000002 BFGS: 152 12:45:58 -501.953382 0.000002 BFGS: 153 12:45:58 -501.953378 0.000001 BFGS: 154 12:45:58 -501.953377 0.000001 BFGS: 155 12:45:58 -501.953378 0.000001 BFGS: 156 12:45:59 -501.953377 0.000001 BFGS: 157 12:45:59 -501.953383 0.000001 BFGS: 158 12:45:59 -501.953373 0.000001 BFGS: 159 12:45:59 -501.953388 0.000001 BFGS: 160 12:45:59 -501.953377 0.000001 BFGS: 161 12:45:59 -501.953372 0.000001 BFGS: 162 12:45:59 -501.953383 0.000001 BFGS: 163 12:45:59 -501.953373 0.000001 BFGS: 164 12:45:59 -501.953383 0.000001 BFGS: 165 12:45:59 -501.953526 0.000060 BFGS: 166 12:46:00 -501.953375 0.000001 BFGS: 167 12:46:00 -501.953378 0.000001 BFGS: 168 12:46:00 -501.953372 0.000001 BFGS: 169 12:46:00 -501.953378 0.000001 BFGS: 170 12:46:00 -501.953377 0.000001 BFGS: 171 12:46:00 -501.953383 0.000001 BFGS: 172 12:46:00 -501.953372 0.000001 BFGS: 173 12:46:00 -501.953377 0.000001 BFGS: 174 12:46:00 -501.953383 0.000001 BFGS: 175 12:46:00 -501.953377 0.000001 BFGS: 176 12:46:00 -501.953378 0.000001 BFGS: 177 12:46:00 -501.953526 0.000060 BFGS: 178 12:46:00 -501.953378 0.000001 BFGS: 179 12:46:00 -501.953372 0.000001 BFGS: 180 12:46:00 -501.953382 0.000001 BFGS: 181 12:46:01 -501.953372 0.000001 BFGS: 182 12:46:01 -501.953382 0.000001 BFGS: 183 12:46:01 -501.953372 0.000001 BFGS: 184 12:46:01 -501.953377 0.000001 BFGS: 185 12:46:01 -501.953378 0.000001 BFGS: 186 12:46:01 -501.953377 0.000001 BFGS: 187 12:46:01 -501.953383 0.000001 BFGS: 188 12:46:01 -501.953377 0.000001 BFGS: 189 12:46:01 -501.953377 0.000001 BFGS: 190 12:46:01 -501.953378 0.000001 BFGS: 191 12:46:01 -501.953377 0.000001 BFGS: 192 12:46:01 -501.953378 0.000001 BFGS: 193 12:46:01 -501.953526 0.000060 BFGS: 194 12:46:02 -501.953378 0.000001 BFGS: 195 12:46:02 -501.953372 0.000001 BFGS: 196 12:46:02 -501.953382 0.000001 BFGS: 197 12:46:02 -501.953372 0.000001 BFGS: 198 12:46:02 -501.953382 0.000001 BFGS: 199 12:46:02 -501.953372 0.000001 BFGS: 200 12:46:02 -501.953377 0.000001 BFGS: 201 12:46:02 -501.953383 0.000001 BFGS: 202 12:46:02 -501.953377 0.000001 BFGS: 203 12:46:02 -501.953527 0.000060 BFGS: 204 12:46:02 -501.953372 0.000001 BFGS: 205 12:46:02 -501.953378 0.000001 BFGS: 206 12:46:02 -501.953377 0.000001 BFGS: 207 12:46:02 -501.953527 0.000060 BFGS: 208 12:46:02 -501.953377 0.000002 BFGS: 209 12:46:02 -501.953382 0.000002 BFGS: 210 12:46:02 -501.953377 0.000002 BFGS: 211 12:46:02 -501.953378 0.000001 BFGS: 212 12:46:02 -501.953377 0.000001 BFGS: 213 12:46:02 -501.953378 0.000001 BFGS: 214 12:46:02 -501.953377 0.000001 BFGS: 215 12:46:03 -501.953372 0.000001 BFGS: 216 12:46:03 -501.953532 0.000060 BFGS: 217 12:46:03 -501.953532 0.000060 BFGS: 218 12:46:03 -501.953529 0.000060 BFGS: 219 12:46:03 -501.953385 0.000003 BFGS: 220 12:46:03 -501.953379 0.000003 BFGS: 221 12:46:03 -501.953390 0.000003 BFGS: 222 12:46:03 -501.953379 0.000003 BFGS: 223 12:46:03 -501.953377 0.000002 BFGS: 224 12:46:03 -501.953379 0.000003 BFGS: 225 12:46:03 -501.953382 0.000002 BFGS: 226 12:46:03 -501.953377 0.000002 BFGS: 227 12:46:03 -501.953382 0.000002 BFGS: 228 12:46:03 -501.953377 0.000002 BFGS: 229 12:46:03 -501.953382 0.000002 BFGS: 230 12:46:03 -501.953383 0.000001 BFGS: 231 12:46:03 -501.953372 0.000001 BFGS: 232 12:46:03 -501.953382 0.000001 BFGS: 233 12:46:03 -501.953372 0.000001 BFGS: 234 12:46:03 -501.953377 0.000001 BFGS: 235 12:46:03 -501.953378 0.000001 BFGS: 236 12:46:03 -501.953377 0.000001 BFGS: 237 12:46:03 -501.953378 0.000001 BFGS: 238 12:46:03 -501.953377 0.000001 BFGS: 239 12:46:03 -501.953372 0.000001 BFGS: 240 12:46:03 -501.953382 0.000001 BFGS: 241 12:46:03 -501.953372 0.000001 BFGS: 242 12:46:04 -501.953382 0.000001 BFGS: 243 12:46:04 -501.953372 0.000001 BFGS: 244 12:46:04 -501.953377 0.000001 BFGS: 245 12:46:04 -501.953378 0.000001 BFGS: 246 12:46:04 -501.953377 0.000001 BFGS: 247 12:46:04 -501.953378 0.000001 BFGS: 248 12:46:04 -501.953377 0.000001 BFGS: 249 12:46:04 -501.953377 0.000001 BFGS: 250 12:46:04 -501.953382 0.000001 BFGS: 251 12:46:04 -501.953372 0.000001 BFGS: 252 12:46:04 -501.953377 0.000001 BFGS: 253 12:46:04 -501.953378 0.000001 BFGS: 254 12:46:04 -501.953377 0.000001 BFGS: 255 12:46:04 -501.953372 0.000001 BFGS: 256 12:46:04 -501.953500 0.000037 BFGS: 257 12:46:04 -501.953377 0.000001 BFGS: 258 12:46:04 -501.953377 0.000001 BFGS: 259 12:46:04 -501.953372 0.000001 BFGS: 260 12:46:04 -501.953382 0.000001 BFGS: 261 12:46:04 -501.953372 0.000001 BFGS: 262 12:46:04 -501.953377 0.000001 BFGS: 263 12:46:04 -501.953378 0.000001 BFGS: 264 12:46:04 -501.953377 0.000001 BFGS: 265 12:46:04 -501.953383 0.000001 BFGS: 266 12:46:04 -501.953377 0.000001 BFGS: 267 12:46:04 -501.953372 0.000001 BFGS: 268 12:46:04 -501.953382 0.000001 BFGS: 269 12:46:04 -501.953372 0.000001 BFGS: 270 12:46:04 -501.953377 0.000001 BFGS: 271 12:46:04 -501.953378 0.000001 BFGS: 272 12:46:04 -501.953377 0.000001 BFGS: 273 12:46:04 -501.953372 0.000001 BFGS: 274 12:46:04 -501.953387 0.000001 BFGS: 275 12:46:04 -501.953372 0.000001 BFGS: 276 12:46:04 -501.953377 0.000001 BFGS: 277 12:46:04 -501.953377 0.000001 BFGS: 278 12:46:04 -501.953377 0.000001 BFGS: 279 12:46:04 -501.953372 0.000001 BFGS: 280 12:46:04 -501.953382 0.000001 BFGS: 281 12:46:04 -501.953371 0.000001 BFGS: 282 12:46:04 -501.953381 0.000001 BFGS: 283 12:46:04 -501.953371 0.000001 BFGS: 284 12:46:04 -501.953376 0.000001 BFGS: 285 12:46:05 -501.953381 0.000001 BFGS: 286 12:46:05 -501.953371 0.000001 BFGS: 287 12:46:05 -501.953376 0.000001 BFGS: 288 12:46:05 -501.953531 0.000060 BFGS: 289 12:46:05 -501.953372 0.000001 BFGS: 290 12:46:05 -501.953377 0.000001 BFGS: 291 12:46:05 -501.953377 0.000001 BFGS: 292 12:46:05 -501.953372 0.000001 BFGS: 293 12:46:05 -501.953382 0.000001 BFGS: 294 12:46:05 -501.953372 0.000001 BFGS: 295 12:46:05 -501.953377 0.000001 BFGS: 296 12:46:05 -501.953383 0.000001 BFGS: 297 12:46:05 -501.953376 0.000001 BFGS: 298 12:46:05 -501.953372 0.000001 BFGS: 299 12:46:05 -501.953382 0.000001 BFGS: 300 12:46:05 -501.953372 0.000001 BFGS: 301 12:46:05 -501.953377 0.000001 BFGS: 302 12:46:05 -501.953377 0.000001 BFGS: 303 12:46:05 -501.953526 0.000060 BFGS: 304 12:46:05 -501.953377 0.000001 BFGS: 305 12:46:05 -501.953372 0.000001 BFGS: 306 12:46:05 -501.953372 0.000001 BFGS: 307 12:46:05 -501.953382 0.000001 BFGS: 308 12:46:05 -501.953372 0.000001 BFGS: 309 12:46:05 -501.953377 0.000001 BFGS: 310 12:46:05 -501.953383 0.000001 BFGS: 311 12:46:05 -501.953377 0.000001 BFGS: 312 12:46:05 -501.953372 0.000001 BFGS: 313 12:46:05 -501.953382 0.000001 BFGS: 314 12:46:06 -501.953372 0.000001 BFGS: 315 12:46:06 -501.953377 0.000001 BFGS: 316 12:46:06 -501.953377 0.000001 BFGS: 317 12:46:06 -501.953377 0.000001 BFGS: 318 12:46:06 -501.953372 0.000001 BFGS: 319 12:46:06 -501.953531 0.000060 BFGS: 320 12:46:06 -501.953372 0.000001 BFGS: 321 12:46:06 -501.953377 0.000001 BFGS: 322 12:46:06 -501.953372 0.000001 BFGS: 323 12:46:06 -501.953377 0.000001 BFGS: 324 12:46:06 -501.953377 0.000001 BFGS: 325 12:46:06 -501.953377 0.000001 BFGS: 326 12:46:06 -501.953372 0.000001 BFGS: 327 12:46:06 -501.953382 0.000001 BFGS: 328 12:46:06 -501.953372 0.000001 BFGS: 329 12:46:06 -501.953382 0.000001 BFGS: 330 12:46:06 -501.953526 0.000060 BFGS: 331 12:46:06 -501.953521 0.000059 BFGS: 332 12:46:06 -501.953377 0.000001 BFGS: 333 12:46:06 -501.953372 0.000001 BFGS: 334 12:46:06 -501.953377 0.000001 BFGS: 335 12:46:06 -501.953376 0.000001 BFGS: 336 12:46:06 -501.953372 0.000001 BFGS: 337 12:46:06 -501.953382 0.000001 BFGS: 338 12:46:06 -501.953372 0.000001 BFGS: 339 12:46:06 -501.953376 0.000001 BFGS: 340 12:46:06 -501.953377 0.000001 BFGS: 341 12:46:06 -501.953376 0.000001 BFGS: 342 12:46:06 -501.953377 0.000001 BFGS: 343 12:46:06 -501.953376 0.000001 BFGS: 344 12:46:06 -501.953372 0.000001 BFGS: 345 12:46:06 -501.953382 0.000001 BFGS: 346 12:46:06 -501.953372 0.000001 BFGS: 347 12:46:06 -501.953377 0.000001 BFGS: 348 12:46:06 -501.953377 0.000001 BFGS: 349 12:46:06 -501.953376 0.000001 BFGS: 350 12:46:06 -501.953372 0.000001 BFGS: 351 12:46:06 -501.953382 0.000001 BFGS: 352 12:46:06 -501.953372 0.000001 BFGS: 353 12:46:06 -501.953377 0.000001 BFGS: 354 12:46:06 -501.953377 0.000001 BFGS: 355 12:46:06 -501.953526 0.000060 BFGS: 356 12:46:06 -501.953377 0.000001 BFGS: 357 12:46:06 -501.953372 0.000001 BFGS: 358 12:46:06 -501.953372 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9744 12:47:55 -501.953368 0.000002 BFGS: 9745 12:47:55 -501.953511 0.000057 BFGS: 9746 12:47:55 -501.953521 0.000058 BFGS: 9747 12:47:55 -501.953363 0.000003 BFGS: 9748 12:47:55 -501.953372 0.000002 BFGS: 9749 12:47:55 -501.953511 0.000057 BFGS: 9750 12:47:55 -501.953367 0.000002 BFGS: 9751 12:47:55 -501.953367 0.000002 BFGS: 9752 12:47:55 -501.953366 0.000002 BFGS: 9753 12:47:55 -501.953361 0.000003 BFGS: 9754 12:47:55 -501.953367 0.000002 BFGS: 9755 12:47:55 -501.953366 0.000002 BFGS: 9756 12:47:55 -501.953361 0.000003 BFGS: 9757 12:47:55 -501.953372 0.000002 BFGS: 9758 12:47:55 -501.953368 0.000002 BFGS: 9759 12:47:55 -501.953361 0.000003 BFGS: 9760 12:47:55 -501.953367 0.000002 BFGS: 9761 12:47:55 -501.953366 0.000002 BFGS: 9762 12:47:55 -501.953361 0.000003 BFGS: 9763 12:47:55 -501.953372 0.000002 BFGS: 9764 12:47:55 -501.953368 0.000002 BFGS: 9765 12:47:55 -501.953361 0.000003 BFGS: 9766 12:47:55 -501.953367 0.000002 BFGS: 9767 12:47:55 -501.953367 0.000002 BFGS: 9768 12:47:55 -501.953361 0.000003 BFGS: 9769 12:47:55 -501.953372 0.000002 BFGS: 9770 12:47:55 -501.953363 0.000003 BFGS: 9771 12:47:55 -501.953515 0.000058 BFGS: 9772 12:47:55 -501.953363 0.000003 BFGS: 9773 12:47:55 -501.953372 0.000002 BFGS: 9774 12:47:55 -501.953486 0.000035 BFGS: 9775 12:47:55 -501.953367 0.000002 BFGS: 9776 12:47:55 -501.953366 0.000002 BFGS: 9777 12:47:55 -501.953361 0.000003 BFGS: 9778 12:47:55 -501.953366 0.000002 BFGS: 9779 12:47:55 -501.953366 0.000002 BFGS: 9780 12:47:55 -501.953361 0.000003 BFGS: 9781 12:47:55 -501.953372 0.000002 BFGS: 9782 12:47:55 -501.953368 0.000002 BFGS: 9783 12:47:55 -501.953361 0.000003 BFGS: 9784 12:47:55 -501.953367 0.000002 BFGS: 9785 12:47:55 -501.953366 0.000002 BFGS: 9786 12:47:55 -501.953361 0.000003 BFGS: 9787 12:47:55 -501.953372 0.000002 BFGS: 9788 12:47:55 -501.953363 0.000003 BFGS: 9789 12:47:55 -501.953367 0.000002 BFGS: 9790 12:47:55 -501.953367 0.000002 BFGS: 9791 12:47:55 -501.953361 0.000003 BFGS: 9792 12:47:55 -501.953372 0.000002 BFGS: 9793 12:47:55 -501.953368 0.000002 BFGS: 9794 12:47:55 -501.953363 0.000003 BFGS: 9795 12:47:55 -501.953521 0.000058 BFGS: 9796 12:47:55 -501.953363 0.000003 BFGS: 9797 12:47:55 -501.953367 0.000002 BFGS: 9798 12:47:55 -501.953367 0.000002 BFGS: 9799 12:47:55 -501.953361 0.000003 BFGS: 9800 12:47:55 -501.953372 0.000002 BFGS: 9801 12:47:55 -501.953363 0.000003 BFGS: 9802 12:47:55 -501.953367 0.000002 BFGS: 9803 12:47:55 -501.953367 0.000002 BFGS: 9804 12:47:55 -501.953367 0.000002 BFGS: 9805 12:47:55 -501.953361 0.000003 BFGS: 9806 12:47:55 -501.953372 0.000002 BFGS: 9807 12:47:55 -501.953511 0.000057 BFGS: 9808 12:47:55 -501.953367 0.000002 BFGS: 9809 12:47:55 -501.953361 0.000003 BFGS: 9810 12:47:55 -501.953372 0.000002 BFGS: 9811 12:47:55 -501.953368 0.000002 BFGS: 9812 12:47:55 -501.953361 0.000003 BFGS: 9813 12:47:55 -501.953367 0.000002 BFGS: 9814 12:47:55 -501.953515 0.000058 BFGS: 9815 12:47:55 -501.953511 0.000057 BFGS: 9816 12:47:55 -501.953367 0.000002 BFGS: 9817 12:47:55 -501.953367 0.000002 BFGS: 9818 12:47:55 -501.953361 0.000003 BFGS: 9819 12:47:55 -501.953372 0.000002 BFGS: 9820 12:47:55 -501.953368 0.000002 BFGS: 9821 12:47:55 -501.953366 0.000002 BFGS: 9822 12:47:55 -501.953361 0.000003 BFGS: 9823 12:47:55 -501.953366 0.000002 BFGS: 9824 12:47:55 -501.953366 0.000002 BFGS: 9825 12:47:55 -501.953361 0.000003 BFGS: 9826 12:47:55 -501.953372 0.000002 BFGS: 9827 12:47:55 -501.953363 0.000003 BFGS: 9828 12:47:55 -501.953366 0.000002 BFGS: 9829 12:47:55 -501.953366 0.000002 BFGS: 9830 12:47:55 -501.953361 0.000003 BFGS: 9831 12:47:55 -501.953372 0.000002 BFGS: 9832 12:47:55 -501.953368 0.000002 BFGS: 9833 12:47:56 -501.953361 0.000003 BFGS: 9834 12:47:56 -501.953367 0.000002 BFGS: 9835 12:47:56 -501.953366 0.000002 BFGS: 9836 12:47:56 -501.953510 0.000057 BFGS: 9837 12:47:56 -501.953367 0.000002 BFGS: 9838 12:47:56 -501.953368 0.000002 BFGS: 9839 12:47:56 -501.953366 0.000002 BFGS: 9840 12:47:56 -501.953361 0.000003 BFGS: 9841 12:47:56 -501.953372 0.000002 BFGS: 9842 12:47:56 -501.953517 0.000058 BFGS: 9843 12:47:56 -501.953511 0.000057 BFGS: 9844 12:47:56 -501.953367 0.000002 BFGS: 9845 12:47:56 -501.953366 0.000002 BFGS: 9846 12:47:56 -501.953509 0.000057 BFGS: 9847 12:47:56 -501.953364 0.000003 BFGS: 9848 12:47:56 -501.953366 0.000002 BFGS: 9849 12:47:56 -501.953366 0.000002 BFGS: 9850 12:47:56 -501.953361 0.000003 BFGS: 9851 12:47:56 -501.953366 0.000002 BFGS: 9852 12:47:56 -501.953366 0.000002 BFGS: 9853 12:47:56 -501.953361 0.000003 BFGS: 9854 12:47:56 -501.953366 0.000002 BFGS: 9855 12:47:56 -501.953366 0.000002 BFGS: 9856 12:47:56 -501.953361 0.000003 BFGS: 9857 12:47:56 -501.953366 0.000002 BFGS: 9858 12:47:56 -501.953366 0.000002 BFGS: 9859 12:47:56 -501.953361 0.000003 BFGS: 9860 12:47:56 -501.953372 0.000002 BFGS: 9861 12:47:56 -501.953361 0.000003 BFGS: 9862 12:47:56 -501.953366 0.000002 BFGS: 9863 12:47:56 -501.953366 0.000002 BFGS: 9864 12:47:56 -501.953361 0.000003 BFGS: 9865 12:47:56 -501.953366 0.000002 BFGS: 9866 12:47:56 -501.953366 0.000002 BFGS: 9867 12:47:56 -501.953361 0.000003 BFGS: 9868 12:47:56 -501.953366 0.000002 BFGS: 9869 12:47:56 -501.953366 0.000002 BFGS: 9870 12:47:56 -501.953361 0.000003 BFGS: 9871 12:47:56 -501.953372 0.000002 BFGS: 9872 12:47:56 -501.953363 0.000003 BFGS: 9873 12:47:56 -501.953366 0.000002 BFGS: 9874 12:47:56 -501.953366 0.000002 BFGS: 9875 12:47:56 -501.953361 0.000003 BFGS: 9876 12:47:56 -501.953366 0.000002 BFGS: 9877 12:47:56 -501.953366 0.000002 BFGS: 9878 12:47:56 -501.953361 0.000003 BFGS: 9879 12:47:56 -501.953372 0.000002 BFGS: 9880 12:47:56 -501.953363 0.000003 BFGS: 9881 12:47:56 -501.953515 0.000058 BFGS: 9882 12:47:56 -501.953361 0.000003 BFGS: 9883 12:47:56 -501.953372 0.000002 BFGS: 9884 12:47:56 -501.953363 0.000003 BFGS: 9885 12:47:56 -501.953515 0.000058 BFGS: 9886 12:47:56 -501.953361 0.000003 BFGS: 9887 12:47:56 -501.953372 0.000002 BFGS: 9888 12:47:56 -501.953363 0.000003 BFGS: 9889 12:47:56 -501.953366 0.000002 BFGS: 9890 12:47:56 -501.953366 0.000002 BFGS: 9891 12:47:56 -501.953366 0.000002 BFGS: 9892 12:47:56 -501.953361 0.000003 BFGS: 9893 12:47:56 -501.953372 0.000002 BFGS: 9894 12:47:56 -501.953363 0.000003 BFGS: 9895 12:47:56 -501.953366 0.000002 BFGS: 9896 12:47:56 -501.953366 0.000002 BFGS: 9897 12:47:56 -501.953361 0.000003 BFGS: 9898 12:47:56 -501.953366 0.000002 BFGS: 9899 12:47:56 -501.953366 0.000002 BFGS: 9900 12:47:56 -501.953361 0.000003 BFGS: 9901 12:47:56 -501.953372 0.000002 BFGS: 9902 12:47:56 -501.953511 0.000057 BFGS: 9903 12:47:56 -501.953366 0.000002 BFGS: 9904 12:47:56 -501.953361 0.000003 BFGS: 9905 12:47:56 -501.953372 0.000002 BFGS: 9906 12:47:56 -501.953368 0.000002 BFGS: 9907 12:47:56 -501.953361 0.000003 BFGS: 9908 12:47:56 -501.953484 0.000035 BFGS: 9909 12:47:56 -501.953372 0.000002 BFGS: 9910 12:47:56 -501.953361 0.000003 BFGS: 9911 12:47:56 -501.953366 0.000002 BFGS: 9912 12:47:56 -501.953361 0.000003 BFGS: 9913 12:47:56 -501.953366 0.000002 BFGS: 9914 12:47:56 -501.953515 0.000058 BFGS: 9915 12:47:56 -501.953361 0.000003 BFGS: 9916 12:47:56 -501.953372 0.000002 BFGS: 9917 12:47:56 -501.953362 0.000003 BFGS: 9918 12:47:56 -501.953366 0.000002 BFGS: 9919 12:47:56 -501.953366 0.000002 BFGS: 9920 12:47:56 -501.953361 0.000003 BFGS: 9921 12:47:56 -501.953372 0.000002 BFGS: 9922 12:47:56 -501.953363 0.000003 BFGS: 9923 12:47:56 -501.953366 0.000002 BFGS: 9924 12:47:56 -501.953366 0.000002 BFGS: 9925 12:47:56 -501.953361 0.000003 BFGS: 9926 12:47:56 -501.953515 0.000058 BFGS: 9927 12:47:56 -501.953361 0.000003 BFGS: 9928 12:47:56 -501.953372 0.000002 BFGS: 9929 12:47:56 -501.953362 0.000003 BFGS: 9930 12:47:56 -501.953366 0.000002 BFGS: 9931 12:47:56 -501.953484 0.000035 BFGS: 9932 12:47:56 -501.953366 0.000002 BFGS: 9933 12:47:56 -501.953366 0.000002 BFGS: 9934 12:47:56 -501.953361 0.000003 BFGS: 9935 12:47:56 -501.953515 0.000058 BFGS: 9936 12:47:56 -501.953361 0.000003 BFGS: 9937 12:47:56 -501.953372 0.000002 BFGS: 9938 12:47:56 -501.953361 0.000003 BFGS: 9939 12:47:56 -501.953366 0.000002 BFGS: 9940 12:47:56 -501.953366 0.000002 BFGS: 9941 12:47:56 -501.953361 0.000003 BFGS: 9942 12:47:56 -501.953366 0.000002 BFGS: 9943 12:47:56 -501.953366 0.000002 BFGS: 9944 12:47:56 -501.953361 0.000003 BFGS: 9945 12:47:56 -501.953366 0.000002 BFGS: 9946 12:47:56 -501.953366 0.000002 BFGS: 9947 12:47:56 -501.953361 0.000003 BFGS: 9948 12:47:56 -501.953372 0.000002 BFGS: 9949 12:47:56 -501.953362 0.000003 BFGS: 9950 12:47:57 -501.953366 0.000002 BFGS: 9951 12:47:57 -501.953366 0.000002 BFGS: 9952 12:47:57 -501.953509 0.000057 BFGS: 9953 12:47:57 -501.953361 0.000003 BFGS: 9954 12:47:57 -501.953372 0.000002 BFGS: 9955 12:47:57 -501.953366 0.000002 BFGS: 9956 12:47:57 -501.953361 0.000003 BFGS: 9957 12:47:57 -501.953366 0.000002 BFGS: 9958 12:47:57 -501.953515 0.000058 BFGS: 9959 12:47:57 -501.953361 0.000003 BFGS: 9960 12:47:57 -501.953361 0.000003 BFGS: 9961 12:47:57 -501.953520 0.000058 BFGS: 9962 12:47:57 -501.953358 0.000003 BFGS: 9963 12:47:57 -501.953366 0.000002 BFGS: 9964 12:47:57 -501.953361 0.000003 BFGS: 9965 12:47:57 -501.953366 0.000002 BFGS: 9966 12:47:57 -501.953366 0.000002 BFGS: 9967 12:47:57 -501.953361 0.000003 BFGS: 9968 12:47:57 -501.953366 0.000002 BFGS: 9969 12:47:57 -501.953366 0.000002 BFGS: 9970 12:47:57 -501.953361 0.000003 BFGS: 9971 12:47:57 -501.953372 0.000002 BFGS: 9972 12:47:57 -501.953361 0.000003 BFGS: 9973 12:47:57 -501.953366 0.000002 BFGS: 9974 12:47:57 -501.953484 0.000034 BFGS: 9975 12:47:57 -501.953366 0.000002 BFGS: 9976 12:47:57 -501.953366 0.000002 BFGS: 9977 12:47:57 -501.953361 0.000003 BFGS: 9978 12:47:57 -501.953366 0.000002 BFGS: 9979 12:47:57 -501.953515 0.000058 BFGS: 9980 12:47:57 -501.953361 0.000003 BFGS: 9981 12:47:57 -501.953361 0.000003 BFGS: 9982 12:47:57 -501.953366 0.000002 BFGS: 9983 12:47:57 -501.953366 0.000002 BFGS: 9984 12:47:57 -501.953361 0.000003 BFGS: 9985 12:47:57 -501.953371 0.000002 BFGS: 9986 12:47:57 -501.953361 0.000003 BFGS: 9987 12:47:57 -501.953366 0.000002 BFGS: 9988 12:47:57 -501.953366 0.000002 BFGS: 9989 12:47:57 -501.953361 0.000003 BFGS: 9990 12:47:57 -501.953366 0.000002 BFGS: 9991 12:47:57 -501.953366 0.000002 BFGS: 9992 12:47:57 -501.953361 0.000003 BFGS: 9993 12:47:57 -501.953366 0.000002 BFGS: 9994 12:47:57 -501.953366 0.000002 BFGS: 9995 12:47:57 -501.953361 0.000003 BFGS: 9996 12:47:57 -501.953366 0.000002 BFGS: 9997 12:47:57 -501.953361 0.000003 BFGS: 9998 12:47:57 -501.953372 0.000002 BFGS: 9999 12:47:57 -501.953361 0.000003 BFGS: 10000 12:47:57 -501.953366 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4415568764011317e-06 eV/Angstrom Maximum stress component: 1.7047056001646723e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.21634806e-01 4.51241179e-01 7.48506019e-36] [5.48758821e-01 6.70393627e-01 0.00000000e+00] [3.29606373e-01 8.78365194e-01 1.54000418e-35] [8.78365194e-01 5.48758821e-01 9.90001004e-36] [4.51241179e-01 3.29606373e-01 4.62964078e-35] [6.70393627e-01 1.21634806e-01 1.49651729e-35] [4.51241179e-01 1.21634806e-01 5.00000000e-01] [6.70393627e-01 5.48758821e-01 5.00000000e-01] [8.78365194e-01 3.29606373e-01 5.00000000e-01] [5.48758821e-01 8.78365194e-01 5.00000000e-01] [3.29606373e-01 4.51241179e-01 5.00000000e-01] [1.21634806e-01 6.70393627e-01 5.00000000e-01] [4.49588107e-01 1.22542701e-01 8.77896323e-37] [8.77457299e-01 3.27045405e-01 0.00000000e+00] [6.72954595e-01 5.50411893e-01 0.00000000e+00] [5.50411893e-01 8.77457299e-01 0.00000000e+00] [1.22542701e-01 6.72954595e-01 5.88288769e-37] [3.27045405e-01 4.49588107e-01 2.19774669e-36] [1.22542701e-01 4.49588107e-01 5.00000000e-01] [3.27045405e-01 8.77457299e-01 5.00000000e-01] [5.50411893e-01 6.72954595e-01 5.00000000e-01] [8.77457299e-01 5.50411893e-01 5.00000000e-01] [6.72954595e-01 1.22542701e-01 5.00000000e-01] [4.49588107e-01 3.27045405e-01 5.00000000e-01]] cellpar = Cell([[9.40697741390668, 5.793840904843122e-18, -9.58352176969833e-38], [-4.70348870695334, 8.146681413269626, -1.4001890146647188e-36], [2.9066608836538075e-37, -1.0311487582147574e-36, 4.07134381881723]]) forces = [[ 1.86504305e-07 -1.44155688e-06 2.54342706e-43] [ 1.15517272e-06 8.82295904e-07 -1.68600302e-43] [-1.34167703e-06 5.59260972e-07 -8.57424041e-44] [-1.86504305e-07 1.44155688e-06 -2.54342706e-43] [-1.15517272e-06 -8.82295904e-07 1.68600302e-43] [ 1.34167703e-06 -5.59260972e-07 8.57424041e-44] [-1.34167703e-06 -5.59260972e-07 1.13079540e-43] [ 1.86504305e-07 1.44155688e-06 -2.58142797e-43] [ 1.15517272e-06 -8.82295904e-07 1.45063256e-43] [ 1.34167703e-06 5.59260972e-07 -1.13079540e-43] [-1.86504305e-07 -1.44155688e-06 2.58142797e-43] [-1.15517272e-06 8.82295904e-07 -1.45063256e-43] [ 6.88534598e-07 -8.18905205e-07 1.38549252e-43] [ 3.64925411e-07 1.00574106e-06 -1.82492411e-43] [-1.05346001e-06 -1.86835851e-07 4.39431594e-44] [-6.88534598e-07 8.18905205e-07 -1.38549252e-43] [-3.64925411e-07 -1.00574106e-06 1.82492411e-43] [ 1.05346001e-06 1.86835851e-07 -4.39431594e-44] [-1.05346001e-06 1.86835851e-07 -2.24785454e-44] [ 6.88534598e-07 8.18905205e-07 -1.52578384e-43] [ 3.64925411e-07 -1.00574106e-06 1.75056929e-43] [ 1.05346001e-06 -1.86835851e-07 2.24785454e-44] [-6.88534598e-07 -8.18905205e-07 1.52578384e-43] [-3.64925411e-07 1.00574106e-06 -1.75056929e-43]] stress = [-1.59954594e-07 -1.59954594e-07 -1.70470560e-07 4.95496606e-34 7.72402766e-33 3.87904488e-23] energy per atom = -20.91472359175734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0