element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:29:35 9.578311 2.3475 BFGS: 1 15:29:35 9.168710 2.4782 BFGS: 2 15:29:35 8.515986 2.5727 BFGS: 3 15:29:35 7.830396 2.5408 BFGS: 4 15:29:35 7.095808 2.4457 BFGS: 5 15:29:35 6.402202 2.6193 BFGS: 6 15:29:35 5.761777 2.7903 BFGS: 7 15:29:35 5.170753 2.9219 BFGS: 8 15:29:35 4.617982 3.0200 BFGS: 9 15:29:35 4.091278 3.0743 BFGS: 10 15:29:35 3.575677 3.0712 BFGS: 11 15:29:35 3.061451 3.0220 BFGS: 12 15:29:35 2.550758 2.9068 BFGS: 13 15:29:35 2.196481 2.6647 BFGS: 14 15:29:35 1.933404 2.3079 BFGS: 15 15:29:35 1.701753 1.8507 BFGS: 16 15:29:35 1.519859 1.2930 BFGS: 17 15:29:35 1.422445 0.9518 BFGS: 18 15:29:35 1.375971 0.9412 BFGS: 19 15:29:35 1.374918 0.9491 BFGS: 20 15:29:35 1.368468 0.9469 BFGS: 21 15:29:35 1.352997 0.9801 BFGS: 22 15:29:35 1.337263 0.9876 BFGS: 23 15:29:35 1.310298 0.9965 BFGS: 24 15:29:35 1.284011 1.0006 BFGS: 25 15:29:35 1.258198 1.0063 BFGS: 26 15:29:35 1.233162 1.0099 BFGS: 27 15:29:35 1.208966 1.0107 BFGS: 28 15:29:35 1.203706 1.0325 BFGS: 29 15:29:35 1.192342 1.0418 BFGS: 30 15:29:35 1.182709 1.0496 BFGS: 31 15:29:35 1.178910 1.0590 BFGS: 32 15:29:35 1.176940 1.0569 BFGS: 33 15:29:35 1.177218 1.0577 BFGS: 34 15:29:35 1.176374 1.0572 BFGS: 35 15:29:35 1.210778 1.0860 BFGS: 36 15:29:35 1.191782 1.0715 BFGS: 37 15:29:35 1.197203 1.0842 BFGS: 38 15:29:35 1.178830 1.0618 BFGS: 39 15:29:35 1.214003 1.0966 BFGS: 40 15:29:35 1.192466 1.0720 BFGS: 41 15:29:35 1.206585 1.0969 BFGS: 42 15:29:35 1.182723 1.0654 BFGS: 43 15:29:35 1.217561 1.1035 BFGS: 44 15:29:35 1.192349 1.0716 BFGS: 45 15:29:35 1.214518 1.1068 BFGS: 46 15:29:35 1.186410 1.0690 BFGS: 47 15:29:35 1.221173 1.1090 BFGS: 48 15:29:35 1.192273 1.0714 BFGS: 49 15:29:35 1.222289 1.1161 BFGS: 50 15:29:35 1.189968 1.0730 BFGS: 51 15:29:35 1.224954 1.1137 BFGS: 52 15:29:35 1.192302 1.0714 BFGS: 53 15:29:35 1.230287 1.1255 BFGS: 54 15:29:35 1.193539 1.0775 BFGS: 55 15:29:35 1.229128 1.1189 BFGS: 56 15:29:35 1.192486 1.0716 BFGS: 57 15:29:35 1.238653 1.1351 BFGS: 58 15:29:35 1.197156 1.0818 BFGS: 59 15:29:36 1.233835 1.1247 BFGS: 60 15:29:36 1.192865 1.0720 BFGS: 61 15:29:36 1.247546 1.1451 BFGS: 62 15:29:36 1.200863 1.0861 BFGS: 63 15:29:36 1.239225 1.1313 BFGS: 64 15:29:36 1.193481 1.0729 BFGS: 65 15:29:36 1.257139 1.1557 BFGS: 66 15:29:36 1.204701 1.0905 BFGS: 67 15:29:36 1.245476 1.1389 BFGS: 68 15:29:36 1.194386 1.0741 BFGS: 69 15:29:36 1.267633 1.1671 BFGS: 70 15:29:36 1.208720 1.0951 BFGS: 71 15:29:36 1.252803 1.1477 BFGS: 72 15:29:36 1.195639 1.0757 BFGS: 73 15:29:36 1.279269 1.1796 BFGS: 74 15:29:36 1.212974 1.0998 BFGS: 75 15:29:36 1.261480 1.1580 BFGS: 76 15:29:36 1.197313 1.0780 BFGS: 77 15:29:36 1.292349 1.1944 BFGS: 78 15:29:36 1.217516 1.1048 BFGS: 79 15:29:36 1.271314 1.1696 BFGS: 80 15:29:36 1.199285 1.0806 BFGS: 81 15:29:36 1.306904 1.2118 BFGS: 82 15:29:36 1.222369 1.1102 BFGS: 83 15:29:36 1.281854 1.1818 BFGS: 84 15:29:36 1.201341 1.0833 BFGS: 85 15:29:36 1.322721 1.2303 BFGS: 86 15:29:36 1.227526 1.1158 BFGS: 87 15:29:36 1.293172 1.1948 BFGS: 88 15:29:36 1.203505 1.0861 BFGS: 89 15:29:36 1.339863 1.2500 BFGS: 90 15:29:36 1.232973 1.1227 BFGS: 91 15:29:36 1.306935 1.2103 BFGS: 92 15:29:36 1.206445 1.0900 BFGS: 93 15:29:36 1.358484 1.2710 BFGS: 94 15:29:36 1.238409 1.1296 BFGS: 95 15:29:36 1.323221 1.2284 BFGS: 96 15:29:36 1.210265 1.0949 BFGS: 97 15:29:36 1.373399 1.2875 BFGS: 98 15:29:36 1.241922 1.1341 BFGS: 99 15:29:36 1.337397 1.2440 BFGS: 100 15:29:36 1.214051 1.0998 BFGS: 101 15:29:36 1.368861 1.2824 BFGS: 102 15:29:36 1.238515 1.1299 BFGS: 103 15:29:36 1.341057 1.2482 BFGS: 104 15:29:36 1.216999 1.1035 BFGS: 105 15:29:36 1.365354 1.2784 BFGS: 106 15:29:36 1.235881 1.1267 BFGS: 107 15:29:36 1.343899 1.2515 BFGS: 108 15:29:36 1.219296 1.1065 BFGS: 109 15:29:36 1.362638 1.2753 BFGS: 110 15:29:36 1.233840 1.1242 BFGS: 111 15:29:36 1.346109 1.2541 BFGS: 112 15:29:36 1.221085 1.1087 BFGS: 113 15:29:36 1.360530 1.2729 BFGS: 114 15:29:36 1.232258 1.1223 BFGS: 115 15:29:36 1.347826 1.2561 BFGS: 116 15:29:36 1.222480 1.1105 BFGS: 117 15:29:36 1.358893 1.2710 BFGS: 118 15:29:36 1.231030 1.1208 BFGS: 119 15:29:36 1.349161 1.2577 BFGS: 120 15:29:36 1.223565 1.1118 BFGS: 121 15:29:36 1.357620 1.2695 BFGS: 122 15:29:36 1.230077 1.1196 BFGS: 123 15:29:36 1.350198 1.2590 BFGS: 124 15:29:36 1.224409 1.1129 BFGS: 125 15:29:36 1.356632 1.2683 BFGS: 126 15:29:36 1.229338 1.1187 BFGS: 127 15:29:36 1.351003 1.2600 BFGS: 128 15:29:36 1.225064 1.1137 BFGS: 129 15:29:36 1.355864 1.2674 BFGS: 130 15:29:36 1.228766 1.1180 BFGS: 131 15:29:36 1.351626 1.2607 BFGS: 132 15:29:36 1.225573 1.1144 BFGS: 133 15:29:36 1.355269 1.2667 BFGS: 134 15:29:36 1.228324 1.1175 BFGS: 135 15:29:36 1.352108 1.2614 BFGS: 136 15:29:36 1.225966 1.1149 BFGS: 137 15:29:36 1.354807 1.2661 BFGS: 138 15:29:36 1.227982 1.1171 BFGS: 139 15:29:36 1.352480 1.2618 BFGS: 140 15:29:36 1.226270 1.1152 BFGS: 141 15:29:36 1.354451 1.2656 BFGS: 142 15:29:36 1.227720 1.1168 BFGS: 143 15:29:36 1.352766 1.2622 BFGS: 144 15:29:36 1.226503 1.1155 BFGS: 145 15:29:36 1.354175 1.2653 BFGS: 146 15:29:36 1.227519 1.1166 BFGS: 147 15:29:36 1.352985 1.2625 BFGS: 148 15:29:36 1.226682 1.1157 BFGS: 149 15:29:36 1.353964 1.2650 BFGS: 150 15:29:36 1.227365 1.1164 BFGS: 151 15:29:36 1.353152 1.2627 BFGS: 152 15:29:36 1.226819 1.1159 BFGS: 153 15:29:36 1.353801 1.2648 BFGS: 154 15:29:36 1.227248 1.1162 BFGS: 155 15:29:36 1.353279 1.2629 BFGS: 156 15:29:36 1.226923 1.1160 BFGS: 157 15:29:36 1.353678 1.2646 BFGS: 158 15:29:36 1.227160 1.1162 BFGS: 159 15:29:36 1.353374 1.2631 BFGS: 160 15:29:36 1.227001 1.1161 BFGS: 161 15:29:36 1.353584 1.2644 BFGS: 162 15:29:36 1.227094 1.1161 BFGS: 163 15:29:36 1.353446 1.2632 BFGS: 164 15:29:36 1.227060 1.1162 BFGS: 165 15:29:36 1.353513 1.2643 BFGS: 166 15:29:36 1.227045 1.1160 BFGS: 167 15:29:36 1.353498 1.2633 BFGS: 168 15:29:36 1.227103 1.1163 BFGS: 169 15:29:36 1.353460 1.2642 BFGS: 170 15:29:36 1.227010 1.1160 BFGS: 171 15:29:36 1.353537 1.2634 BFGS: 172 15:29:36 1.227135 1.1163 BFGS: 173 15:29:36 1.353421 1.2642 BFGS: 174 15:29:36 1.226984 1.1160 BFGS: 175 15:29:36 1.353564 1.2634 BFGS: 176 15:29:36 1.227157 1.1163 BFGS: 177 15:29:36 1.353392 1.2641 BFGS: 178 15:29:36 1.226966 1.1160 BFGS: 179 15:29:36 1.353583 1.2634 BFGS: 180 15:29:36 1.227173 1.1164 BFGS: 181 15:29:36 1.353372 1.2641 BFGS: 182 15:29:36 1.226954 1.1160 BFGS: 183 15:29:36 1.353595 1.2635 BFGS: 184 15:29:36 1.227183 1.1164 BFGS: 185 15:29:36 1.353358 1.2640 BFGS: 186 15:29:36 1.226946 1.1160 BFGS: 187 15:29:36 1.353603 1.2635 BFGS: 188 15:29:36 1.227190 1.1164 BFGS: 189 15:29:36 1.353348 1.2640 BFGS: 190 15:29:36 1.226942 1.1160 BFGS: 191 15:29:36 1.353608 1.2635 BFGS: 192 15:29:36 1.227194 1.1164 BFGS: 193 15:29:36 1.353342 1.2640 BFGS: 194 15:29:36 1.226940 1.1160 BFGS: 195 15:29:36 1.353609 1.2635 BFGS: 196 15:29:36 1.227195 1.1164 BFGS: 197 15:29:36 1.353339 1.2639 BFGS: 198 15:29:36 1.226940 1.1160 BFGS: 199 15:29:36 1.353609 1.2636 BFGS: 200 15:29:36 1.227195 1.1164 BFGS: 201 15:29:36 1.353338 1.2639 BFGS: 202 15:29:36 1.226941 1.1160 BFGS: 203 15:29:36 1.353608 1.2636 BFGS: 204 15:29:36 1.227194 1.1164 BFGS: 205 15:29:36 1.353338 1.2639 BFGS: 206 15:29:36 1.226943 1.1160 BFGS: 207 15:29:36 1.353605 1.2636 BFGS: 208 15:29:36 1.227192 1.1164 BFGS: 209 15:29:36 1.353339 1.2639 BFGS: 210 15:29:36 1.226946 1.1160 BFGS: 211 15:29:36 1.353602 1.2636 BFGS: 212 15:29:36 1.227190 1.1164 BFGS: 213 15:29:36 1.353341 1.2639 BFGS: 214 15:29:36 1.226949 1.1160 BFGS: 215 15:29:36 1.353599 1.2636 BFGS: 216 15:29:36 1.227187 1.1164 BFGS: 217 15:29:36 1.353344 1.2639 BFGS: 218 15:29:36 1.226952 1.1160 BFGS: 219 15:29:36 1.353595 1.2636 BFGS: 220 15:29:36 1.227184 1.1164 BFGS: 221 15:29:36 1.353347 1.2639 BFGS: 222 15:29:36 1.226956 1.1160 BFGS: 223 15:29:36 1.353591 1.2636 BFGS: 224 15:29:36 1.227180 1.1164 BFGS: 225 15:29:36 1.353350 1.2638 BFGS: 226 15:29:36 1.226959 1.1160 BFGS: 227 15:29:36 1.353586 1.2636 BFGS: 228 15:29:36 1.227177 1.1164 BFGS: 229 15:29:36 1.353353 1.2638 BFGS: 230 15:29:36 1.226963 1.1160 BFGS: 231 15:29:36 1.353582 1.2636 BFGS: 232 15:29:36 1.227173 1.1164 BFGS: 233 15:29:36 1.353357 1.2638 BFGS: 234 15:29:36 1.226967 1.1160 BFGS: 235 15:29:36 1.353578 1.2636 BFGS: 236 15:29:36 1.227170 1.1164 BFGS: 237 15:29:36 1.353360 1.2638 BFGS: 238 15:29:36 1.226971 1.1160 BFGS: 239 15:29:36 1.353574 1.2636 BFGS: 240 15:29:36 1.227166 1.1163 BFGS: 241 15:29:36 1.353364 1.2638 BFGS: 242 15:29:36 1.226974 1.1160 BFGS: 243 15:29:36 1.353569 1.2636 BFGS: 244 15:29:36 1.227163 1.1163 BFGS: 245 15:29:36 1.353367 1.2638 BFGS: 246 15:29:36 1.226978 1.1160 BFGS: 247 15:29:36 1.353565 1.2636 BFGS: 248 15:29:36 1.227159 1.1163 BFGS: 249 15:29:36 1.353371 1.2638 BFGS: 250 15:29:37 1.226981 1.1161 BFGS: 251 15:29:37 1.353561 1.2636 BFGS: 252 15:29:37 1.227156 1.1163 BFGS: 253 15:29:37 1.353374 1.2638 BFGS: 254 15:29:37 1.226985 1.1161 BFGS: 255 15:29:37 1.353558 1.2636 BFGS: 256 15:29:37 1.227153 1.1163 BFGS: 257 15:29:37 1.353377 1.2638 BFGS: 258 15:29:37 1.226988 1.1161 BFGS: 259 15:29:37 1.353554 1.2636 BFGS: 260 15:29:37 1.227150 1.1163 BFGS: 261 15:29:37 1.353380 1.2638 BFGS: 262 15:29:37 1.226991 1.1161 BFGS: 263 15:29:37 1.353551 1.2636 BFGS: 264 15:29:37 1.227147 1.1163 BFGS: 265 15:29:37 1.353383 1.2638 BFGS: 266 15:29:37 1.226994 1.1161 BFGS: 267 15:29:37 1.353547 1.2636 BFGS: 268 15:29:37 1.227144 1.1163 BFGS: 269 15:29:37 1.353386 1.2638 BFGS: 270 15:29:37 1.226997 1.1161 BFGS: 271 15:29:37 1.353544 1.2636 BFGS: 272 15:29:37 1.227141 1.1163 BFGS: 273 15:29:37 1.353389 1.2638 BFGS: 274 15:29:37 1.227000 1.1161 BFGS: 275 15:29:37 1.353541 1.2636 BFGS: 276 15:29:37 1.227138 1.1163 BFGS: 277 15:29:37 1.353392 1.2638 BFGS: 278 15:29:37 1.227002 1.1161 BFGS: 279 15:29:37 1.353538 1.2636 BFGS: 280 15:29:37 1.227136 1.1163 BFGS: 281 15:29:37 1.353395 1.2638 BFGS: 282 15:29:37 1.227005 1.1161 BFGS: 283 15:29:37 1.353535 1.2636 BFGS: 284 15:29:37 1.227133 1.1163 BFGS: 285 15:29:37 1.353397 1.2638 BFGS: 286 15:29:37 1.227007 1.1161 BFGS: 287 15:29:37 1.353532 1.2636 BFGS: 288 15:29:37 1.227131 1.1163 BFGS: 289 15:29:37 1.353400 1.2638 BFGS: 290 15:29:37 1.227010 1.1161 BFGS: 291 15:29:37 1.353530 1.2636 BFGS: 292 15:29:37 1.227128 1.1163 BFGS: 293 15:29:37 1.353402 1.2638 BFGS: 294 15:29:37 1.227012 1.1161 BFGS: 295 15:29:37 1.353527 1.2636 BFGS: 296 15:29:37 1.227126 1.1163 BFGS: 297 15:29:37 1.353404 1.2638 BFGS: 298 15:29:37 1.227014 1.1161 BFGS: 299 15:29:37 1.353525 1.2636 BFGS: 300 15:29:37 1.227124 1.1163 BFGS: 301 15:29:37 1.353407 1.2638 BFGS: 302 15:29:37 1.227016 1.1161 BFGS: 303 15:29:37 1.353522 1.2636 BFGS: 304 15:29:37 1.227122 1.1163 BFGS: 305 15:29:37 1.353409 1.2638 BFGS: 306 15:29:37 1.227018 1.1161 BFGS: 307 15:29:37 1.353520 1.2637 BFGS: 308 15:29:37 1.227120 1.1163 BFGS: 309 15:29:37 1.353411 1.2638 BFGS: 310 15:29:37 1.227020 1.1161 BFGS: 311 15:29:37 1.353518 1.2637 BFGS: 312 15:29:37 1.227118 1.1163 BFGS: 313 15:29:37 1.353413 1.2638 BFGS: 314 15:29:37 1.227022 1.1161 BFGS: 315 15:29:37 1.353516 1.2637 BFGS: 316 15:29:37 1.227116 1.1163 BFGS: 317 15:29:37 1.353415 1.2638 BFGS: 318 15:29:37 1.227024 1.1161 BFGS: 319 15:29:37 1.353514 1.2637 BFGS: 320 15:29:37 1.227115 1.1163 BFGS: 321 15:29:37 1.353416 1.2638 BFGS: 322 15:29:37 1.227026 1.1161 BFGS: 323 15:29:37 1.353512 1.2637 BFGS: 324 15:29:37 1.227113 1.1163 BFGS: 325 15:29:37 1.353418 1.2638 BFGS: 326 15:29:37 1.227027 1.1161 BFGS: 327 15:29:37 1.353510 1.2637 BFGS: 328 15:29:37 1.227111 1.1163 BFGS: 329 15:29:37 1.353420 1.2638 BFGS: 330 15:29:37 1.227029 1.1161 BFGS: 331 15:29:37 1.353508 1.2637 BFGS: 332 15:29:37 1.227110 1.1163 BFGS: 333 15:29:37 1.353421 1.2638 BFGS: 334 15:29:37 1.227030 1.1161 BFGS: 335 15:29:37 1.353507 1.2637 BFGS: 336 15:29:37 1.227108 1.1163 BFGS: 337 15:29:37 1.353423 1.2638 BFGS: 338 15:29:37 1.227032 1.1161 BFGS: 339 15:29:37 1.353505 1.2637 BFGS: 340 15:29:37 1.227107 1.1163 BFGS: 341 15:29:37 1.353425 1.2637 BFGS: 342 15:29:37 1.227033 1.1161 BFGS: 343 15:29:37 1.353503 1.2637 BFGS: 344 15:29:37 1.227105 1.1163 BFGS: 345 15:29:37 1.353426 1.2637 BFGS: 346 15:29:37 1.227035 1.1161 BFGS: 347 15:29:37 1.353502 1.2637 BFGS: 348 15:29:37 1.227104 1.1163 BFGS: 349 15:29:37 1.353427 1.2637 BFGS: 350 15:29:37 1.227036 1.1161 BFGS: 351 15:29:37 1.353500 1.2637 BFGS: 352 15:29:37 1.227103 1.1163 BFGS: 353 15:29:37 1.353429 1.2637 BFGS: 354 15:29:37 1.227037 1.1161 BFGS: 355 15:29:37 1.353499 1.2637 BFGS: 356 15:29:37 1.227102 1.1162 BFGS: 357 15:29:37 1.353430 1.2637 BFGS: 358 15:29:37 1.227038 1.1161 BFGS: 359 15:29:37 1.353498 1.2637 BFGS: 360 15:29:37 1.227100 1.1162 BFGS: 361 15:29:37 1.353431 1.2637 BFGS: 362 15:29:37 1.227040 1.1162 BFGS: 363 15:29:37 1.353496 1.2637 BFGS: 364 15:29:37 1.227099 1.1162 BFGS: 365 15:29:37 1.353433 1.2637 BFGS: 366 15:29:37 1.227041 1.1162 BFGS: 367 15:29:37 1.353495 1.2637 BFGS: 368 15:29:37 1.227098 1.1162 BFGS: 369 15:29:37 1.353434 1.2637 BFGS: 370 15:29:37 1.227042 1.1162 BFGS: 371 15:29:37 1.353494 1.2637 BFGS: 372 15:29:37 1.227097 1.1162 BFGS: 373 15:29:37 1.353435 1.2637 BFGS: 374 15:29:37 1.227043 1.1162 BFGS: 375 15:29:37 1.353493 1.2637 BFGS: 376 15:29:37 1.227096 1.1162 BFGS: 377 15:29:37 1.353436 1.2637 BFGS: 378 15:29:37 1.227044 1.1162 BFGS: 379 15:29:37 1.353492 1.2637 BFGS: 380 15:29:37 1.227095 1.1162 BFGS: 381 15:29:37 1.353437 1.2637 BFGS: 382 15:29:37 1.227045 1.1162 BFGS: 383 15:29:37 1.353491 1.2637 BFGS: 384 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1.227070 1.1162 BFGS: 8393 15:30:18 1.353464 1.2637 BFGS: 8394 15:30:18 1.227070 1.1162 BFGS: 8395 15:30:18 1.353464 1.2637 BFGS: 8396 15:30:18 1.227070 1.1162 BFGS: 8397 15:30:18 1.353464 1.2637 BFGS: 8398 15:30:18 1.227070 1.1162 BFGS: 8399 15:30:18 1.353464 1.2637 BFGS: 8400 15:30:18 1.227070 1.1162 BFGS: 8401 15:30:18 1.353464 1.2637 BFGS: 8402 15:30:18 1.227070 1.1162 BFGS: 8403 15:30:18 1.353464 1.2637 BFGS: 8404 15:30:18 1.227070 1.1162 BFGS: 8405 15:30:18 1.353464 1.2637 BFGS: 8406 15:30:18 1.227070 1.1162 BFGS: 8407 15:30:18 1.353464 1.2637 BFGS: 8408 15:30:18 1.227070 1.1162 BFGS: 8409 15:30:18 1.353464 1.2637 BFGS: 8410 15:30:18 1.227070 1.1162 BFGS: 8411 15:30:18 1.353464 1.2637 BFGS: 8412 15:30:18 1.227070 1.1162 BFGS: 8413 15:30:18 1.353464 1.2637 BFGS: 8414 15:30:18 1.227070 1.1162 BFGS: 8415 15:30:18 1.353464 1.2637 BFGS: 8416 15:30:18 1.227070 1.1162 BFGS: 8417 15:30:18 1.353464 1.2637 BFGS: 8418 15:30:18 1.227070 1.1162 BFGS: 8419 15:30:18 1.353464 1.2637 BFGS: 8420 15:30:18 1.227070 1.1162 BFGS: 8421 15:30:18 1.353464 1.2637 BFGS: 8422 15:30:18 1.227070 1.1162 BFGS: 8423 15:30:18 1.353464 1.2637 BFGS: 8424 15:30:18 1.227070 1.1162 BFGS: 8425 15:30:18 1.353464 1.2637 BFGS: 8426 15:30:18 1.227070 1.1162 BFGS: 8427 15:30:18 1.353464 1.2637 BFGS: 8428 15:30:18 1.227070 1.1162 BFGS: 8429 15:30:18 1.353464 1.2637 BFGS: 8430 15:30:18 1.227070 1.1162 BFGS: 8431 15:30:18 1.353464 1.2637 BFGS: 8432 15:30:18 1.227070 1.1162 BFGS: 8433 15:30:18 1.353464 1.2637 BFGS: 8434 15:30:18 1.227070 1.1162 BFGS: 8435 15:30:18 1.353464 1.2637 BFGS: 8436 15:30:18 1.227070 1.1162 BFGS: 8437 15:30:18 1.353464 1.2637 BFGS: 8438 15:30:18 1.227070 1.1162 BFGS: 8439 15:30:18 1.353464 1.2637 BFGS: 8440 15:30:18 1.227070 1.1162 BFGS: 8441 15:30:18 1.353464 1.2637 BFGS: 8442 15:30:18 1.227070 1.1162 BFGS: 8443 15:30:18 1.353464 1.2637 BFGS: 8444 15:30:18 1.227070 1.1162 BFGS: 8445 15:30:18 1.353464 1.2637 BFGS: 8446 15:30:18 1.227070 1.1162 BFGS: 8447 15:30:18 1.353464 1.2637 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1.353464 1.2637 BFGS: 8504 15:30:18 1.227070 1.1162 BFGS: 8505 15:30:18 1.353464 1.2637 BFGS: 8506 15:30:18 1.227070 1.1162 BFGS: 8507 15:30:18 1.353464 1.2637 BFGS: 8508 15:30:18 1.227070 1.1162 BFGS: 8509 15:30:18 1.353464 1.2637 BFGS: 8510 15:30:18 1.227070 1.1162 BFGS: 8511 15:30:18 1.353464 1.2637 BFGS: 8512 15:30:18 1.227070 1.1162 BFGS: 8513 15:30:18 1.353464 1.2637 BFGS: 8514 15:30:18 1.227070 1.1162 BFGS: 8515 15:30:18 1.353464 1.2637 BFGS: 8516 15:30:18 1.227070 1.1162 BFGS: 8517 15:30:18 1.353464 1.2637 BFGS: 8518 15:30:18 1.227070 1.1162 BFGS: 8519 15:30:18 1.353464 1.2637 BFGS: 8520 15:30:18 1.227070 1.1162 BFGS: 8521 15:30:18 1.353464 1.2637 BFGS: 8522 15:30:18 1.227070 1.1162 BFGS: 8523 15:30:18 1.353464 1.2637 BFGS: 8524 15:30:18 1.227070 1.1162 BFGS: 8525 15:30:18 1.353464 1.2637 BFGS: 8526 15:30:18 1.227070 1.1162 BFGS: 8527 15:30:18 1.353464 1.2637 BFGS: 8528 15:30:18 1.227070 1.1162 BFGS: 8529 15:30:18 1.353464 1.2637 BFGS: 8530 15:30:18 1.227070 1.1162 BFGS: 8531 15:30:18 1.353464 1.2637 BFGS: 8532 15:30:18 1.227070 1.1162 BFGS: 8533 15:30:18 1.353464 1.2637 BFGS: 8534 15:30:18 1.227070 1.1162 BFGS: 8535 15:30:18 1.353464 1.2637 BFGS: 8536 15:30:18 1.227070 1.1162 BFGS: 8537 15:30:18 1.353464 1.2637 BFGS: 8538 15:30:18 1.227070 1.1162 BFGS: 8539 15:30:18 1.353464 1.2637 BFGS: 8540 15:30:18 1.227070 1.1162 BFGS: 8541 15:30:18 1.353464 1.2637 BFGS: 8542 15:30:18 1.227070 1.1162 BFGS: 8543 15:30:18 1.353464 1.2637 BFGS: 8544 15:30:18 1.227070 1.1162 BFGS: 8545 15:30:18 1.353464 1.2637 BFGS: 8546 15:30:18 1.227070 1.1162 BFGS: 8547 15:30:18 1.353464 1.2637 BFGS: 8548 15:30:18 1.227070 1.1162 BFGS: 8549 15:30:18 1.353464 1.2637 BFGS: 8550 15:30:18 1.227070 1.1162 BFGS: 8551 15:30:18 1.353464 1.2637 BFGS: 8552 15:30:19 1.227070 1.1162 BFGS: 8553 15:30:19 1.353464 1.2637 BFGS: 8554 15:30:19 1.227070 1.1162 BFGS: 8555 15:30:19 1.353464 1.2637 BFGS: 8556 15:30:19 1.227070 1.1162 BFGS: 8557 15:30:19 1.353464 1.2637 BFGS: 8558 15:30:19 1.227070 1.1162 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BFGS: 9780 15:30:25 1.227070 1.1162 BFGS: 9781 15:30:25 1.353464 1.2637 BFGS: 9782 15:30:25 1.227070 1.1162 BFGS: 9783 15:30:25 1.353464 1.2637 BFGS: 9784 15:30:25 1.227070 1.1162 BFGS: 9785 15:30:25 1.353464 1.2637 BFGS: 9786 15:30:25 1.227070 1.1162 BFGS: 9787 15:30:25 1.353464 1.2637 BFGS: 9788 15:30:25 1.227070 1.1162 BFGS: 9789 15:30:25 1.353464 1.2637 BFGS: 9790 15:30:25 1.227070 1.1162 BFGS: 9791 15:30:25 1.353464 1.2637 BFGS: 9792 15:30:25 1.227070 1.1162 BFGS: 9793 15:30:25 1.353464 1.2637 BFGS: 9794 15:30:25 1.227070 1.1162 BFGS: 9795 15:30:25 1.353464 1.2637 BFGS: 9796 15:30:25 1.227070 1.1162 BFGS: 9797 15:30:25 1.353464 1.2637 BFGS: 9798 15:30:25 1.227070 1.1162 BFGS: 9799 15:30:25 1.353464 1.2637 BFGS: 9800 15:30:25 1.227070 1.1162 BFGS: 9801 15:30:25 1.353464 1.2637 BFGS: 9802 15:30:25 1.227070 1.1162 BFGS: 9803 15:30:25 1.353464 1.2637 BFGS: 9804 15:30:25 1.227070 1.1162 BFGS: 9805 15:30:25 1.353464 1.2637 BFGS: 9806 15:30:25 1.227070 1.1162 BFGS: 9807 15:30:25 1.353464 1.2637 BFGS: 9808 15:30:25 1.227070 1.1162 BFGS: 9809 15:30:25 1.353464 1.2637 BFGS: 9810 15:30:25 1.227070 1.1162 BFGS: 9811 15:30:25 1.353464 1.2637 BFGS: 9812 15:30:25 1.227070 1.1162 BFGS: 9813 15:30:25 1.353464 1.2637 BFGS: 9814 15:30:25 1.227070 1.1162 BFGS: 9815 15:30:25 1.353464 1.2637 BFGS: 9816 15:30:25 1.227070 1.1162 BFGS: 9817 15:30:25 1.353464 1.2637 BFGS: 9818 15:30:25 1.227070 1.1162 BFGS: 9819 15:30:25 1.353464 1.2637 BFGS: 9820 15:30:25 1.227070 1.1162 BFGS: 9821 15:30:25 1.353464 1.2637 BFGS: 9822 15:30:25 1.227070 1.1162 BFGS: 9823 15:30:25 1.353464 1.2637 BFGS: 9824 15:30:25 1.227070 1.1162 BFGS: 9825 15:30:25 1.353464 1.2637 BFGS: 9826 15:30:25 1.227070 1.1162 BFGS: 9827 15:30:25 1.353464 1.2637 BFGS: 9828 15:30:25 1.227070 1.1162 BFGS: 9829 15:30:25 1.353464 1.2637 BFGS: 9830 15:30:25 1.227070 1.1162 BFGS: 9831 15:30:25 1.353464 1.2637 BFGS: 9832 15:30:25 1.227070 1.1162 BFGS: 9833 15:30:25 1.353464 1.2637 BFGS: 9834 15:30:25 1.227070 1.1162 BFGS: 9835 15:30:25 1.353464 1.2637 BFGS: 9836 15:30:25 1.227070 1.1162 BFGS: 9837 15:30:25 1.353464 1.2637 BFGS: 9838 15:30:25 1.227070 1.1162 BFGS: 9839 15:30:25 1.353464 1.2637 BFGS: 9840 15:30:25 1.227070 1.1162 BFGS: 9841 15:30:25 1.353464 1.2637 BFGS: 9842 15:30:25 1.227070 1.1162 BFGS: 9843 15:30:25 1.353464 1.2637 BFGS: 9844 15:30:25 1.227070 1.1162 BFGS: 9845 15:30:25 1.353464 1.2637 BFGS: 9846 15:30:25 1.227070 1.1162 BFGS: 9847 15:30:25 1.353464 1.2637 BFGS: 9848 15:30:25 1.227070 1.1162 BFGS: 9849 15:30:25 1.353464 1.2637 BFGS: 9850 15:30:25 1.227070 1.1162 BFGS: 9851 15:30:25 1.353464 1.2637 BFGS: 9852 15:30:25 1.227070 1.1162 BFGS: 9853 15:30:25 1.353464 1.2637 BFGS: 9854 15:30:25 1.227070 1.1162 BFGS: 9855 15:30:25 1.353464 1.2637 BFGS: 9856 15:30:25 1.227070 1.1162 BFGS: 9857 15:30:25 1.353464 1.2637 BFGS: 9858 15:30:25 1.227070 1.1162 BFGS: 9859 15:30:25 1.353464 1.2637 BFGS: 9860 15:30:25 1.227070 1.1162 BFGS: 9861 15:30:25 1.353464 1.2637 BFGS: 9862 15:30:25 1.227070 1.1162 BFGS: 9863 15:30:25 1.353464 1.2637 BFGS: 9864 15:30:25 1.227070 1.1162 BFGS: 9865 15:30:25 1.353464 1.2637 BFGS: 9866 15:30:25 1.227070 1.1162 BFGS: 9867 15:30:25 1.353464 1.2637 BFGS: 9868 15:30:25 1.227070 1.1162 BFGS: 9869 15:30:25 1.353464 1.2637 BFGS: 9870 15:30:25 1.227070 1.1162 BFGS: 9871 15:30:25 1.353464 1.2637 BFGS: 9872 15:30:25 1.227070 1.1162 BFGS: 9873 15:30:25 1.353464 1.2637 BFGS: 9874 15:30:25 1.227070 1.1162 BFGS: 9875 15:30:25 1.353464 1.2637 BFGS: 9876 15:30:25 1.227070 1.1162 BFGS: 9877 15:30:25 1.353464 1.2637 BFGS: 9878 15:30:25 1.227070 1.1162 BFGS: 9879 15:30:25 1.353464 1.2637 BFGS: 9880 15:30:25 1.227070 1.1162 BFGS: 9881 15:30:25 1.353464 1.2637 BFGS: 9882 15:30:25 1.227070 1.1162 BFGS: 9883 15:30:25 1.353464 1.2637 BFGS: 9884 15:30:25 1.227070 1.1162 BFGS: 9885 15:30:25 1.353464 1.2637 BFGS: 9886 15:30:25 1.227070 1.1162 BFGS: 9887 15:30:25 1.353464 1.2637 BFGS: 9888 15:30:25 1.227070 1.1162 BFGS: 9889 15:30:25 1.353464 1.2637 BFGS: 9890 15:30:25 1.227070 1.1162 BFGS: 9891 15:30:25 1.353464 1.2637 BFGS: 9892 15:30:25 1.227070 1.1162 BFGS: 9893 15:30:25 1.353464 1.2637 BFGS: 9894 15:30:25 1.227070 1.1162 BFGS: 9895 15:30:25 1.353464 1.2637 BFGS: 9896 15:30:25 1.227070 1.1162 BFGS: 9897 15:30:25 1.353464 1.2637 BFGS: 9898 15:30:25 1.227070 1.1162 BFGS: 9899 15:30:25 1.353464 1.2637 BFGS: 9900 15:30:25 1.227070 1.1162 BFGS: 9901 15:30:25 1.353464 1.2637 BFGS: 9902 15:30:25 1.227070 1.1162 BFGS: 9903 15:30:25 1.353464 1.2637 BFGS: 9904 15:30:25 1.227070 1.1162 BFGS: 9905 15:30:25 1.353464 1.2637 BFGS: 9906 15:30:25 1.227070 1.1162 BFGS: 9907 15:30:25 1.353464 1.2637 BFGS: 9908 15:30:25 1.227070 1.1162 BFGS: 9909 15:30:25 1.353464 1.2637 BFGS: 9910 15:30:25 1.227070 1.1162 BFGS: 9911 15:30:25 1.353464 1.2637 BFGS: 9912 15:30:25 1.227070 1.1162 BFGS: 9913 15:30:25 1.353464 1.2637 BFGS: 9914 15:30:25 1.227070 1.1162 BFGS: 9915 15:30:25 1.353464 1.2637 BFGS: 9916 15:30:25 1.227070 1.1162 BFGS: 9917 15:30:25 1.353464 1.2637 BFGS: 9918 15:30:25 1.227070 1.1162 BFGS: 9919 15:30:25 1.353464 1.2637 BFGS: 9920 15:30:25 1.227070 1.1162 BFGS: 9921 15:30:25 1.353464 1.2637 BFGS: 9922 15:30:25 1.227070 1.1162 BFGS: 9923 15:30:25 1.353464 1.2637 BFGS: 9924 15:30:25 1.227070 1.1162 BFGS: 9925 15:30:25 1.353464 1.2637 BFGS: 9926 15:30:25 1.227070 1.1162 BFGS: 9927 15:30:25 1.353464 1.2637 BFGS: 9928 15:30:25 1.227070 1.1162 BFGS: 9929 15:30:25 1.353464 1.2637 BFGS: 9930 15:30:25 1.227070 1.1162 BFGS: 9931 15:30:25 1.353464 1.2637 BFGS: 9932 15:30:25 1.227070 1.1162 BFGS: 9933 15:30:25 1.353464 1.2637 BFGS: 9934 15:30:25 1.227070 1.1162 BFGS: 9935 15:30:25 1.353464 1.2637 BFGS: 9936 15:30:25 1.227070 1.1162 BFGS: 9937 15:30:26 1.353464 1.2637 BFGS: 9938 15:30:26 1.227070 1.1162 BFGS: 9939 15:30:26 1.353464 1.2637 BFGS: 9940 15:30:26 1.227070 1.1162 BFGS: 9941 15:30:26 1.353464 1.2637 BFGS: 9942 15:30:26 1.227070 1.1162 BFGS: 9943 15:30:26 1.353464 1.2637 BFGS: 9944 15:30:26 1.227070 1.1162 BFGS: 9945 15:30:26 1.353464 1.2637 BFGS: 9946 15:30:26 1.227070 1.1162 BFGS: 9947 15:30:26 1.353464 1.2637 BFGS: 9948 15:30:26 1.227070 1.1162 BFGS: 9949 15:30:26 1.353464 1.2637 BFGS: 9950 15:30:26 1.227070 1.1162 BFGS: 9951 15:30:26 1.353464 1.2637 BFGS: 9952 15:30:26 1.227070 1.1162 BFGS: 9953 15:30:26 1.353464 1.2637 BFGS: 9954 15:30:26 1.227070 1.1162 BFGS: 9955 15:30:26 1.353464 1.2637 BFGS: 9956 15:30:26 1.227070 1.1162 BFGS: 9957 15:30:26 1.353464 1.2637 BFGS: 9958 15:30:26 1.227070 1.1162 BFGS: 9959 15:30:26 1.353464 1.2637 BFGS: 9960 15:30:26 1.227070 1.1162 BFGS: 9961 15:30:26 1.353464 1.2637 BFGS: 9962 15:30:26 1.227070 1.1162 BFGS: 9963 15:30:26 1.353464 1.2637 BFGS: 9964 15:30:26 1.227070 1.1162 BFGS: 9965 15:30:26 1.353464 1.2637 BFGS: 9966 15:30:26 1.227070 1.1162 BFGS: 9967 15:30:26 1.353464 1.2637 BFGS: 9968 15:30:26 1.227070 1.1162 BFGS: 9969 15:30:26 1.353464 1.2637 BFGS: 9970 15:30:26 1.227070 1.1162 BFGS: 9971 15:30:26 1.353464 1.2637 BFGS: 9972 15:30:26 1.227070 1.1162 BFGS: 9973 15:30:26 1.353464 1.2637 BFGS: 9974 15:30:26 1.227070 1.1162 BFGS: 9975 15:30:26 1.353464 1.2637 BFGS: 9976 15:30:26 1.227070 1.1162 BFGS: 9977 15:30:26 1.353464 1.2637 BFGS: 9978 15:30:26 1.227070 1.1162 BFGS: 9979 15:30:26 1.353464 1.2637 BFGS: 9980 15:30:26 1.227070 1.1162 BFGS: 9981 15:30:26 1.353464 1.2637 BFGS: 9982 15:30:26 1.227070 1.1162 BFGS: 9983 15:30:26 1.353464 1.2637 BFGS: 9984 15:30:26 1.227070 1.1162 BFGS: 9985 15:30:26 1.353464 1.2637 BFGS: 9986 15:30:26 1.227070 1.1162 BFGS: 9987 15:30:26 1.353464 1.2637 BFGS: 9988 15:30:26 1.227070 1.1162 BFGS: 9989 15:30:26 1.353464 1.2637 BFGS: 9990 15:30:26 1.227070 1.1162 BFGS: 9991 15:30:26 1.353464 1.2637 BFGS: 9992 15:30:26 1.227070 1.1162 BFGS: 9993 15:30:26 1.353464 1.2637 BFGS: 9994 15:30:26 1.227070 1.1162 BFGS: 9995 15:30:26 1.353464 1.2637 BFGS: 9996 15:30:26 1.227070 1.1162 BFGS: 9997 15:30:26 1.353464 1.2637 BFGS: 9998 15:30:26 1.227070 1.1162 BFGS: 9999 15:30:26 1.353464 1.2637 BFGS: 10000 15:30:26 1.227070 1.1162 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.8905487034249093 eV/Angstrom Maximum stress component: 3.293369199149677e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.75136798] [0.66666666 0.33333334 0.25136798] [0.66666666 0.33333334 0.24863202] [0.33333333 0.66666667 0.74863202]] cellpar = Cell([[2.083871658618776, -4.6195043402376846e-17, -1.1485134448707363e-16], [-1.041935829309388, 1.8046857945902766, -4.804693134279252e-16], [-5.791914231464946e-16, -3.1709839920125816e-15, 10.742996366834749]]) forces = [[ 4.80125054e-17 2.62861085e-16 -8.90548703e-01] [ 4.80125054e-17 2.62861085e-16 -8.90548703e-01] [-4.80125054e-17 -2.62861085e-16 8.90548703e-01] [-4.80125054e-17 -2.62861085e-16 8.90548703e-01]] stress = [-1.26342743e-05 -1.26342743e-05 -3.29336920e-05 -2.90857644e-20 2.44206523e-20 1.55439250e-20] energy per atom = 0.3067674396953952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0