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 01:54:21 9.578311 2.347490 BFGS: 1 01:54:21 9.168710 2.478229 BFGS: 2 01:54:21 8.515986 2.572737 BFGS: 3 01:54:21 7.830396 2.540819 BFGS: 4 01:54:21 7.095808 2.445746 BFGS: 5 01:54:21 6.402202 2.619319 BFGS: 6 01:54:21 5.761777 2.790268 BFGS: 7 01:54:21 5.170753 2.921882 BFGS: 8 01:54:21 4.617982 3.019962 BFGS: 9 01:54:21 4.091278 3.074314 BFGS: 10 01:54:21 3.575677 3.071169 BFGS: 11 01:54:21 3.061451 3.021996 BFGS: 12 01:54:22 2.550758 2.906761 BFGS: 13 01:54:22 2.196481 2.664704 BFGS: 14 01:54:22 1.933404 2.307901 BFGS: 15 01:54:22 1.701753 1.850694 BFGS: 16 01:54:22 1.519859 1.293036 BFGS: 17 01:54:22 1.422445 0.951803 BFGS: 18 01:54:22 1.375971 0.941189 BFGS: 19 01:54:22 1.374918 0.949146 BFGS: 20 01:54:22 1.368468 0.946854 BFGS: 21 01:54:22 1.352997 0.980094 BFGS: 22 01:54:22 1.337263 0.987628 BFGS: 23 01:54:22 1.310298 0.996536 BFGS: 24 01:54:22 1.284011 1.000637 BFGS: 25 01:54:22 1.258198 1.006291 BFGS: 26 01:54:22 1.233162 1.009893 BFGS: 27 01:54:23 1.208966 1.010709 BFGS: 28 01:54:23 1.203706 1.032538 BFGS: 29 01:54:23 1.192342 1.041810 BFGS: 30 01:54:23 1.182709 1.049643 BFGS: 31 01:54:23 1.178910 1.058994 BFGS: 32 01:54:23 1.176940 1.056893 BFGS: 33 01:54:23 1.177218 1.057735 BFGS: 34 01:54:23 1.176374 1.057176 BFGS: 35 01:54:23 1.210778 1.086034 BFGS: 36 01:54:23 1.191782 1.071476 BFGS: 37 01:54:23 1.197203 1.084217 BFGS: 38 01:54:23 1.178830 1.061828 BFGS: 39 01:54:23 1.214003 1.096580 BFGS: 40 01:54:23 1.192466 1.071997 BFGS: 41 01:54:24 1.206585 1.096887 BFGS: 42 01:54:24 1.182723 1.065371 BFGS: 43 01:54:24 1.217561 1.103544 BFGS: 44 01:54:24 1.192349 1.071644 BFGS: 45 01:54:24 1.214518 1.106802 BFGS: 46 01:54:24 1.186410 1.068998 BFGS: 47 01:54:24 1.221173 1.108989 BFGS: 48 01:54:24 1.192273 1.071419 BFGS: 49 01:54:24 1.222289 1.116143 BFGS: 50 01:54:24 1.189968 1.073048 BFGS: 51 01:54:24 1.224954 1.113722 BFGS: 52 01:54:24 1.192302 1.071378 BFGS: 53 01:54:24 1.230287 1.125503 BFGS: 54 01:54:24 1.193539 1.077451 BFGS: 55 01:54:25 1.229128 1.118905 BFGS: 56 01:54:25 1.192486 1.071572 BFGS: 57 01:54:25 1.238653 1.135083 BFGS: 58 01:54:25 1.197156 1.081788 BFGS: 59 01:54:25 1.233835 1.124707 BFGS: 60 01:54:25 1.192865 1.072049 BFGS: 61 01:54:25 1.247546 1.145081 BFGS: 62 01:54:25 1.200863 1.086127 BFGS: 63 01:54:25 1.239225 1.131303 BFGS: 64 01:54:25 1.193481 1.072859 BFGS: 65 01:54:25 1.257139 1.155692 BFGS: 66 01:54:25 1.204701 1.090535 BFGS: 67 01:54:25 1.245476 1.138889 BFGS: 68 01:54:25 1.194386 1.074063 BFGS: 69 01:54:26 1.267633 1.167126 BFGS: 70 01:54:26 1.208720 1.095074 BFGS: 71 01:54:26 1.252803 1.147700 BFGS: 72 01:54:26 1.195639 1.075735 BFGS: 73 01:54:26 1.279269 1.179622 BFGS: 74 01:54:26 1.212974 1.099811 BFGS: 75 01:54:26 1.261480 1.158021 BFGS: 76 01:54:26 1.197313 1.077965 BFGS: 77 01:54:26 1.292349 1.194438 BFGS: 78 01:54:26 1.217516 1.104826 BFGS: 79 01:54:26 1.271314 1.169582 BFGS: 80 01:54:27 1.199285 1.080581 BFGS: 81 01:54:27 1.306904 1.211796 BFGS: 82 01:54:27 1.222369 1.110160 BFGS: 83 01:54:27 1.281854 1.181817 BFGS: 84 01:54:27 1.201341 1.083299 BFGS: 85 01:54:27 1.322721 1.230322 BFGS: 86 01:54:27 1.227526 1.115796 BFGS: 87 01:54:27 1.293172 1.194782 BFGS: 88 01:54:27 1.203505 1.086146 BFGS: 89 01:54:27 1.339863 1.250020 BFGS: 90 01:54:27 1.232973 1.122713 BFGS: 91 01:54:28 1.306935 1.210322 BFGS: 92 01:54:28 1.206445 1.089981 BFGS: 93 01:54:28 1.358484 1.270995 BFGS: 94 01:54:28 1.238409 1.129605 BFGS: 95 01:54:28 1.323221 1.228411 BFGS: 96 01:54:28 1.210265 1.094924 BFGS: 97 01:54:28 1.373399 1.287466 BFGS: 98 01:54:28 1.241922 1.134058 BFGS: 99 01:54:28 1.337397 1.243979 BFGS: 100 01:54:28 1.214051 1.099785 BFGS: 101 01:54:29 1.368861 1.282360 BFGS: 102 01:54:29 1.238515 1.129902 BFGS: 103 01:54:29 1.341057 1.248185 BFGS: 104 01:54:29 1.216999 1.103545 BFGS: 105 01:54:29 1.365354 1.278389 BFGS: 106 01:54:29 1.235881 1.126684 BFGS: 107 01:54:29 1.343899 1.251482 BFGS: 108 01:54:29 1.219296 1.106460 BFGS: 109 01:54:29 1.362638 1.275292 BFGS: 110 01:54:29 1.233840 1.124192 BFGS: 111 01:54:29 1.346109 1.254072 BFGS: 112 01:54:29 1.221085 1.108723 BFGS: 113 01:54:30 1.360530 1.272871 BFGS: 114 01:54:30 1.232258 1.122261 BFGS: 115 01:54:30 1.347826 1.256107 BFGS: 116 01:54:30 1.222480 1.110480 BFGS: 117 01:54:30 1.358893 1.270974 BFGS: 118 01:54:30 1.231030 1.120765 BFGS: 119 01:54:30 1.349161 1.257708 BFGS: 120 01:54:30 1.223565 1.111845 BFGS: 121 01:54:30 1.357620 1.269485 BFGS: 122 01:54:30 1.230077 1.119609 BFGS: 123 01:54:30 1.350198 1.258967 BFGS: 124 01:54:31 1.224409 1.112904 BFGS: 125 01:54:31 1.356632 1.268315 BFGS: 126 01:54:31 1.229338 1.118716 BFGS: 127 01:54:31 1.351003 1.259958 BFGS: 128 01:54:31 1.225064 1.113725 BFGS: 129 01:54:31 1.355864 1.267394 BFGS: 130 01:54:31 1.228766 1.118028 BFGS: 131 01:54:31 1.351626 1.260738 BFGS: 132 01:54:31 1.225573 1.114361 BFGS: 133 01:54:31 1.355269 1.266669 BFGS: 134 01:54:31 1.228324 1.117500 BFGS: 135 01:54:32 1.352108 1.261352 BFGS: 136 01:54:32 1.225966 1.114852 BFGS: 137 01:54:32 1.354807 1.266095 BFGS: 138 01:54:32 1.227982 1.117095 BFGS: 139 01:54:32 1.352480 1.261834 BFGS: 140 01:54:32 1.226270 1.115232 BFGS: 141 01:54:32 1.354451 1.265642 BFGS: 142 01:54:32 1.227720 1.116787 BFGS: 143 01:54:32 1.352766 1.262214 BFGS: 144 01:54:32 1.226503 1.115523 BFGS: 145 01:54:32 1.354175 1.265283 BFGS: 146 01:54:33 1.227519 1.116554 BFGS: 147 01:54:33 1.352985 1.262513 BFGS: 148 01:54:33 1.226682 1.115746 BFGS: 149 01:54:33 1.353964 1.264998 BFGS: 150 01:54:33 1.227365 1.116379 BFGS: 151 01:54:33 1.353152 1.262747 BFGS: 152 01:54:33 1.226819 1.115917 BFGS: 153 01:54:33 1.353801 1.264772 BFGS: 154 01:54:33 1.227248 1.116248 BFGS: 155 01:54:33 1.353279 1.262932 BFGS: 156 01:54:33 1.226923 1.116046 BFGS: 157 01:54:33 1.353678 1.264591 BFGS: 158 01:54:34 1.227160 1.116152 BFGS: 159 01:54:34 1.353374 1.263077 BFGS: 160 01:54:34 1.227001 1.116144 BFGS: 161 01:54:34 1.353584 1.264447 BFGS: 162 01:54:34 1.227094 1.116082 BFGS: 163 01:54:34 1.353446 1.263191 BFGS: 164 01:54:34 1.227060 1.116217 BFGS: 165 01:54:34 1.353513 1.264331 BFGS: 166 01:54:34 1.227045 1.116033 BFGS: 167 01:54:34 1.353498 1.263280 BFGS: 168 01:54:34 1.227103 1.116271 BFGS: 169 01:54:34 1.353460 1.264238 BFGS: 170 01:54:35 1.227010 1.115999 BFGS: 171 01:54:35 1.353537 1.263350 BFGS: 172 01:54:35 1.227135 1.116310 BFGS: 173 01:54:35 1.353421 1.264163 BFGS: 174 01:54:35 1.226984 1.115976 BFGS: 175 01:54:35 1.353564 1.263405 BFGS: 176 01:54:35 1.227157 1.116338 BFGS: 177 01:54:35 1.353392 1.264103 BFGS: 178 01:54:35 1.226966 1.115963 BFGS: 179 01:54:35 1.353583 1.263448 BFGS: 180 01:54:35 1.227173 1.116358 BFGS: 181 01:54:35 1.353372 1.264053 BFGS: 182 01:54:35 1.226954 1.115955 BFGS: 183 01:54:36 1.353595 1.263482 BFGS: 184 01:54:36 1.227183 1.116371 BFGS: 185 01:54:36 1.353358 1.264013 BFGS: 186 01:54:36 1.226946 1.115953 BFGS: 187 01:54:36 1.353603 1.263508 BFGS: 188 01:54:36 1.227190 1.116380 BFGS: 189 01:54:36 1.353348 1.263980 BFGS: 190 01:54:36 1.226942 1.115954 BFGS: 191 01:54:36 1.353608 1.263529 BFGS: 192 01:54:36 1.227194 1.116384 BFGS: 193 01:54:36 1.353342 1.263953 BFGS: 194 01:54:36 1.226940 1.115958 BFGS: 195 01:54:37 1.353609 1.263545 BFGS: 196 01:54:37 1.227195 1.116386 BFGS: 197 01:54:37 1.353339 1.263930 BFGS: 198 01:54:37 1.226940 1.115963 BFGS: 199 01:54:37 1.353609 1.263558 BFGS: 200 01:54:37 1.227195 1.116386 BFGS: 201 01:54:37 1.353338 1.263911 BFGS: 202 01:54:37 1.226941 1.115969 BFGS: 203 01:54:37 1.353608 1.263567 BFGS: 204 01:54:37 1.227194 1.116385 BFGS: 205 01:54:38 1.353338 1.263895 BFGS: 206 01:54:38 1.226943 1.115976 BFGS: 207 01:54:38 1.353605 1.263575 BFGS: 208 01:54:38 1.227192 1.116383 BFGS: 209 01:54:38 1.353339 1.263882 BFGS: 210 01:54:38 1.226946 1.115983 BFGS: 211 01:54:38 1.353602 1.263581 BFGS: 212 01:54:38 1.227190 1.116380 BFGS: 213 01:54:38 1.353341 1.263870 BFGS: 214 01:54:38 1.226949 1.115991 BFGS: 215 01:54:39 1.353599 1.263585 BFGS: 216 01:54:39 1.227187 1.116376 BFGS: 217 01:54:39 1.353344 1.263861 BFGS: 218 01:54:39 1.226952 1.115998 BFGS: 219 01:54:39 1.353595 1.263589 BFGS: 220 01:54:39 1.227184 1.116372 BFGS: 221 01:54:39 1.353347 1.263852 BFGS: 222 01:54:39 1.226956 1.116006 BFGS: 223 01:54:39 1.353591 1.263593 BFGS: 224 01:54:40 1.227180 1.116368 BFGS: 225 01:54:40 1.353350 1.263844 BFGS: 226 01:54:40 1.226959 1.116013 BFGS: 227 01:54:40 1.353586 1.263597 BFGS: 228 01:54:40 1.227177 1.116363 BFGS: 229 01:54:40 1.353353 1.263837 BFGS: 230 01:54:40 1.226963 1.116021 BFGS: 231 01:54:40 1.353582 1.263600 BFGS: 232 01:54:40 1.227173 1.116358 BFGS: 233 01:54:40 1.353357 1.263831 BFGS: 234 01:54:41 1.226967 1.116028 BFGS: 235 01:54:41 1.353578 1.263603 BFGS: 236 01:54:41 1.227170 1.116353 BFGS: 237 01:54:41 1.353360 1.263825 BFGS: 238 01:54:41 1.226971 1.116034 BFGS: 239 01:54:41 1.353574 1.263607 BFGS: 240 01:54:41 1.227166 1.116348 BFGS: 241 01:54:41 1.353364 1.263820 BFGS: 242 01:54:41 1.226974 1.116041 BFGS: 243 01:54:41 1.353569 1.263610 BFGS: 244 01:54:42 1.227163 1.116343 BFGS: 245 01:54:42 1.353367 1.263815 BFGS: 246 01:54:42 1.226978 1.116047 BFGS: 247 01:54:42 1.353565 1.263613 BFGS: 248 01:54:42 1.227159 1.116338 BFGS: 249 01:54:42 1.353371 1.263810 BFGS: 250 01:54:42 1.226981 1.116053 BFGS: 251 01:54:42 1.353561 1.263616 BFGS: 252 01:54:42 1.227156 1.116333 BFGS: 253 01:54:43 1.353374 1.263806 BFGS: 254 01:54:43 1.226985 1.116059 BFGS: 255 01:54:43 1.353558 1.263619 BFGS: 256 01:54:43 1.227153 1.116328 BFGS: 257 01:54:43 1.353377 1.263802 BFGS: 258 01:54:43 1.226988 1.116065 BFGS: 259 01:54:43 1.353554 1.263622 BFGS: 260 01:54:43 1.227150 1.116324 BFGS: 261 01:54:43 1.353380 1.263798 BFGS: 262 01:54:43 1.226991 1.116070 BFGS: 263 01:54:44 1.353551 1.263624 BFGS: 264 01:54:44 1.227147 1.116319 BFGS: 265 01:54:44 1.353383 1.263794 BFGS: 266 01:54:44 1.226994 1.116075 BFGS: 267 01:54:44 1.353547 1.263627 BFGS: 268 01:54:44 1.227144 1.116315 BFGS: 269 01:54:44 1.353386 1.263791 BFGS: 270 01:54:44 1.226997 1.116080 BFGS: 271 01:54:44 1.353544 1.263630 BFGS: 272 01:54:44 1.227141 1.116311 BFGS: 273 01:54:45 1.353389 1.263788 BFGS: 274 01:54:45 1.227000 1.116085 BFGS: 275 01:54:45 1.353541 1.263633 BFGS: 276 01:54:45 1.227138 1.116307 BFGS: 277 01:54:45 1.353392 1.263785 BFGS: 278 01:54:45 1.227002 1.116089 BFGS: 279 01:54:45 1.353538 1.263635 BFGS: 280 01:54:45 1.227136 1.116303 BFGS: 281 01:54:45 1.353395 1.263782 BFGS: 282 01:54:45 1.227005 1.116094 BFGS: 283 01:54:46 1.353535 1.263638 BFGS: 284 01:54:46 1.227133 1.116299 BFGS: 285 01:54:46 1.353397 1.263779 BFGS: 286 01:54:46 1.227007 1.116098 BFGS: 287 01:54:46 1.353532 1.263640 BFGS: 288 01:54:46 1.227131 1.116295 BFGS: 289 01:54:46 1.353400 1.263776 BFGS: 290 01:54:46 1.227010 1.116102 BFGS: 291 01:54:46 1.353530 1.263643 BFGS: 292 01:54:47 1.227128 1.116292 BFGS: 293 01:54:47 1.353402 1.263773 BFGS: 294 01:54:47 1.227012 1.116105 BFGS: 295 01:54:47 1.353527 1.263645 BFGS: 296 01:54:47 1.227126 1.116288 BFGS: 297 01:54:47 1.353404 1.263771 BFGS: 298 01:54:47 1.227014 1.116109 BFGS: 299 01:54:47 1.353525 1.263647 BFGS: 300 01:54:47 1.227124 1.116285 BFGS: 301 01:54:47 1.353407 1.263769 BFGS: 302 01:54:48 1.227016 1.116112 BFGS: 303 01:54:48 1.353522 1.263649 BFGS: 304 01:54:48 1.227122 1.116282 BFGS: 305 01:54:48 1.353409 1.263766 BFGS: 306 01:54:48 1.227018 1.116116 BFGS: 307 01:54:48 1.353520 1.263652 BFGS: 308 01:54:48 1.227120 1.116279 BFGS: 309 01:54:48 1.353411 1.263764 BFGS: 310 01:54:48 1.227020 1.116119 BFGS: 311 01:54:48 1.353518 1.263654 BFGS: 312 01:54:48 1.227118 1.116276 BFGS: 313 01:54:48 1.353413 1.263762 BFGS: 314 01:54:49 1.227022 1.116122 BFGS: 315 01:54:49 1.353516 1.263656 BFGS: 316 01:54:49 1.227116 1.116273 BFGS: 317 01:54:49 1.353415 1.263760 BFGS: 318 01:54:49 1.227024 1.116125 BFGS: 319 01:54:49 1.353514 1.263658 BFGS: 320 01:54:49 1.227115 1.116270 BFGS: 321 01:54:49 1.353416 1.263758 BFGS: 322 01:54:49 1.227026 1.116128 BFGS: 323 01:54:49 1.353512 1.263659 BFGS: 324 01:54:49 1.227113 1.116267 BFGS: 325 01:54:49 1.353418 1.263756 BFGS: 326 01:54:49 1.227027 1.116130 BFGS: 327 01:54:50 1.353510 1.263661 BFGS: 328 01:54:50 1.227111 1.116265 BFGS: 329 01:54:50 1.353420 1.263754 BFGS: 330 01:54:50 1.227029 1.116133 BFGS: 331 01:54:50 1.353508 1.263663 BFGS: 332 01:54:50 1.227110 1.116262 BFGS: 333 01:54:50 1.353421 1.263753 BFGS: 334 01:54:50 1.227030 1.116135 BFGS: 335 01:54:50 1.353507 1.263665 BFGS: 336 01:54:50 1.227108 1.116260 BFGS: 337 01:54:50 1.353423 1.263751 BFGS: 338 01:54:50 1.227032 1.116138 BFGS: 339 01:54:50 1.353505 1.263666 BFGS: 340 01:54:51 1.227107 1.116258 BFGS: 341 01:54:51 1.353425 1.263749 BFGS: 342 01:54:51 1.227033 1.116140 BFGS: 343 01:54:51 1.353503 1.263668 BFGS: 344 01:54:51 1.227105 1.116256 BFGS: 345 01:54:51 1.353426 1.263748 BFGS: 346 01:54:51 1.227035 1.116142 BFGS: 347 01:54:51 1.353502 1.263669 BFGS: 348 01:54:51 1.227104 1.116253 BFGS: 349 01:54:51 1.353427 1.263746 BFGS: 350 01:54:51 1.227036 1.116144 BFGS: 351 01:54:51 1.353500 1.263671 BFGS: 352 01:54:51 1.227103 1.116251 BFGS: 353 01:54:52 1.353429 1.263745 BFGS: 354 01:54:52 1.227037 1.116147 BFGS: 355 01:54:52 1.353499 1.263672 BFGS: 356 01:54:52 1.227102 1.116249 BFGS: 357 01:54:52 1.353430 1.263744 BFGS: 358 01:54:52 1.227038 1.116148 BFGS: 359 01:54:52 1.353498 1.263674 BFGS: 360 01:54:52 1.227100 1.116248 BFGS: 361 01:54:52 1.353431 1.263742 BFGS: 362 01:54:52 1.227040 1.116150 BFGS: 363 01:54:52 1.353496 1.263675 BFGS: 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02:05:58 1.227070 1.116199 BFGS: 9675 02:05:58 1.353464 1.263708 BFGS: 9676 02:05:58 1.227070 1.116199 BFGS: 9677 02:05:58 1.353464 1.263708 BFGS: 9678 02:05:58 1.227070 1.116199 BFGS: 9679 02:05:58 1.353464 1.263708 BFGS: 9680 02:05:58 1.227070 1.116199 BFGS: 9681 02:05:58 1.353464 1.263708 BFGS: 9682 02:05:58 1.227070 1.116199 BFGS: 9683 02:05:58 1.353464 1.263708 BFGS: 9684 02:05:59 1.227070 1.116199 BFGS: 9685 02:05:59 1.353464 1.263708 BFGS: 9686 02:05:59 1.227070 1.116199 BFGS: 9687 02:05:59 1.353464 1.263708 BFGS: 9688 02:05:59 1.227070 1.116199 BFGS: 9689 02:05:59 1.353464 1.263708 BFGS: 9690 02:05:59 1.227070 1.116199 BFGS: 9691 02:05:59 1.353464 1.263708 BFGS: 9692 02:05:59 1.227070 1.116199 BFGS: 9693 02:05:59 1.353464 1.263708 BFGS: 9694 02:05:59 1.227070 1.116199 BFGS: 9695 02:05:59 1.353464 1.263708 BFGS: 9696 02:05:59 1.227070 1.116199 BFGS: 9697 02:05:59 1.353464 1.263708 BFGS: 9698 02:06:00 1.227070 1.116199 BFGS: 9699 02:06:00 1.353464 1.263708 BFGS: 9700 02:06:00 1.227070 1.116199 BFGS: 9701 02:06:00 1.353464 1.263708 BFGS: 9702 02:06:00 1.227070 1.116199 BFGS: 9703 02:06:00 1.353464 1.263708 BFGS: 9704 02:06:00 1.227070 1.116199 BFGS: 9705 02:06:00 1.353464 1.263708 BFGS: 9706 02:06:00 1.227070 1.116199 BFGS: 9707 02:06:00 1.353464 1.263708 BFGS: 9708 02:06:00 1.227070 1.116199 BFGS: 9709 02:06:00 1.353464 1.263708 BFGS: 9710 02:06:00 1.227070 1.116199 BFGS: 9711 02:06:00 1.353464 1.263708 BFGS: 9712 02:06:01 1.227070 1.116199 BFGS: 9713 02:06:01 1.353464 1.263708 BFGS: 9714 02:06:01 1.227070 1.116199 BFGS: 9715 02:06:01 1.353464 1.263708 BFGS: 9716 02:06:01 1.227070 1.116199 BFGS: 9717 02:06:01 1.353464 1.263708 BFGS: 9718 02:06:01 1.227070 1.116199 BFGS: 9719 02:06:01 1.353464 1.263708 BFGS: 9720 02:06:01 1.227070 1.116199 BFGS: 9721 02:06:01 1.353464 1.263708 BFGS: 9722 02:06:01 1.227070 1.116199 BFGS: 9723 02:06:01 1.353464 1.263708 BFGS: 9724 02:06:01 1.227070 1.116199 BFGS: 9725 02:06:01 1.353464 1.263708 BFGS: 9726 02:06:02 1.227070 1.116199 BFGS: 9727 02:06:02 1.353464 1.263708 BFGS: 9728 02:06:02 1.227070 1.116199 BFGS: 9729 02:06:02 1.353464 1.263708 BFGS: 9730 02:06:02 1.227070 1.116199 BFGS: 9731 02:06:02 1.353464 1.263708 BFGS: 9732 02:06:02 1.227070 1.116199 BFGS: 9733 02:06:02 1.353464 1.263708 BFGS: 9734 02:06:02 1.227070 1.116199 BFGS: 9735 02:06:02 1.353464 1.263708 BFGS: 9736 02:06:02 1.227070 1.116199 BFGS: 9737 02:06:02 1.353464 1.263708 BFGS: 9738 02:06:02 1.227070 1.116199 BFGS: 9739 02:06:03 1.353464 1.263708 BFGS: 9740 02:06:03 1.227070 1.116199 BFGS: 9741 02:06:03 1.353464 1.263708 BFGS: 9742 02:06:03 1.227070 1.116199 BFGS: 9743 02:06:03 1.353464 1.263708 BFGS: 9744 02:06:03 1.227070 1.116199 BFGS: 9745 02:06:03 1.353464 1.263708 BFGS: 9746 02:06:03 1.227070 1.116199 BFGS: 9747 02:06:03 1.353464 1.263708 BFGS: 9748 02:06:03 1.227070 1.116199 BFGS: 9749 02:06:03 1.353464 1.263708 BFGS: 9750 02:06:03 1.227070 1.116199 BFGS: 9751 02:06:03 1.353464 1.263708 BFGS: 9752 02:06:04 1.227070 1.116199 BFGS: 9753 02:06:04 1.353464 1.263708 BFGS: 9754 02:06:04 1.227070 1.116199 BFGS: 9755 02:06:04 1.353464 1.263708 BFGS: 9756 02:06:04 1.227070 1.116199 BFGS: 9757 02:06:04 1.353464 1.263708 BFGS: 9758 02:06:04 1.227070 1.116199 BFGS: 9759 02:06:04 1.353464 1.263708 BFGS: 9760 02:06:04 1.227070 1.116199 BFGS: 9761 02:06:04 1.353464 1.263708 BFGS: 9762 02:06:04 1.227070 1.116199 BFGS: 9763 02:06:05 1.353464 1.263708 BFGS: 9764 02:06:05 1.227070 1.116199 BFGS: 9765 02:06:05 1.353464 1.263708 BFGS: 9766 02:06:05 1.227070 1.116199 BFGS: 9767 02:06:05 1.353464 1.263708 BFGS: 9768 02:06:05 1.227070 1.116199 BFGS: 9769 02:06:05 1.353464 1.263708 BFGS: 9770 02:06:05 1.227070 1.116199 BFGS: 9771 02:06:05 1.353464 1.263708 BFGS: 9772 02:06:05 1.227070 1.116199 BFGS: 9773 02:06:05 1.353464 1.263708 BFGS: 9774 02:06:06 1.227070 1.116199 BFGS: 9775 02:06:06 1.353464 1.263708 BFGS: 9776 02:06:06 1.227070 1.116199 BFGS: 9777 02:06:06 1.353464 1.263708 BFGS: 9778 02:06:06 1.227070 1.116199 BFGS: 9779 02:06:06 1.353464 1.263708 BFGS: 9780 02:06:06 1.227070 1.116199 BFGS: 9781 02:06:06 1.353464 1.263708 BFGS: 9782 02:06:06 1.227070 1.116199 BFGS: 9783 02:06:06 1.353464 1.263708 BFGS: 9784 02:06:06 1.227070 1.116199 BFGS: 9785 02:06:07 1.353464 1.263708 BFGS: 9786 02:06:07 1.227070 1.116199 BFGS: 9787 02:06:07 1.353464 1.263708 BFGS: 9788 02:06:07 1.227070 1.116199 BFGS: 9789 02:06:07 1.353464 1.263708 BFGS: 9790 02:06:07 1.227070 1.116199 BFGS: 9791 02:06:07 1.353464 1.263708 BFGS: 9792 02:06:07 1.227070 1.116199 BFGS: 9793 02:06:07 1.353464 1.263708 BFGS: 9794 02:06:07 1.227070 1.116199 BFGS: 9795 02:06:07 1.353464 1.263708 BFGS: 9796 02:06:07 1.227070 1.116199 BFGS: 9797 02:06:08 1.353464 1.263708 BFGS: 9798 02:06:08 1.227070 1.116199 BFGS: 9799 02:06:08 1.353464 1.263708 BFGS: 9800 02:06:08 1.227070 1.116199 BFGS: 9801 02:06:08 1.353464 1.263708 BFGS: 9802 02:06:08 1.227070 1.116199 BFGS: 9803 02:06:08 1.353464 1.263708 BFGS: 9804 02:06:08 1.227070 1.116199 BFGS: 9805 02:06:08 1.353464 1.263708 BFGS: 9806 02:06:08 1.227070 1.116199 BFGS: 9807 02:06:08 1.353464 1.263708 BFGS: 9808 02:06:08 1.227070 1.116199 BFGS: 9809 02:06:09 1.353464 1.263708 BFGS: 9810 02:06:09 1.227070 1.116199 BFGS: 9811 02:06:09 1.353464 1.263708 BFGS: 9812 02:06:09 1.227070 1.116199 BFGS: 9813 02:06:09 1.353464 1.263708 BFGS: 9814 02:06:09 1.227070 1.116199 BFGS: 9815 02:06:09 1.353464 1.263708 BFGS: 9816 02:06:09 1.227070 1.116199 BFGS: 9817 02:06:09 1.353464 1.263708 BFGS: 9818 02:06:09 1.227070 1.116199 BFGS: 9819 02:06:09 1.353464 1.263708 BFGS: 9820 02:06:09 1.227070 1.116199 BFGS: 9821 02:06:10 1.353464 1.263708 BFGS: 9822 02:06:10 1.227070 1.116199 BFGS: 9823 02:06:10 1.353464 1.263708 BFGS: 9824 02:06:10 1.227070 1.116199 BFGS: 9825 02:06:10 1.353464 1.263708 BFGS: 9826 02:06:10 1.227070 1.116199 BFGS: 9827 02:06:10 1.353464 1.263708 BFGS: 9828 02:06:10 1.227070 1.116199 BFGS: 9829 02:06:10 1.353464 1.263708 BFGS: 9830 02:06:10 1.227070 1.116199 BFGS: 9831 02:06:10 1.353464 1.263708 BFGS: 9832 02:06:10 1.227070 1.116199 BFGS: 9833 02:06:10 1.353464 1.263708 BFGS: 9834 02:06:10 1.227070 1.116199 BFGS: 9835 02:06:10 1.353464 1.263708 BFGS: 9836 02:06:10 1.227070 1.116199 BFGS: 9837 02:06:11 1.353464 1.263708 BFGS: 9838 02:06:11 1.227070 1.116199 BFGS: 9839 02:06:11 1.353464 1.263708 BFGS: 9840 02:06:11 1.227070 1.116199 BFGS: 9841 02:06:11 1.353464 1.263708 BFGS: 9842 02:06:11 1.227070 1.116199 BFGS: 9843 02:06:11 1.353464 1.263708 BFGS: 9844 02:06:11 1.227070 1.116199 BFGS: 9845 02:06:11 1.353464 1.263708 BFGS: 9846 02:06:11 1.227070 1.116199 BFGS: 9847 02:06:11 1.353464 1.263708 BFGS: 9848 02:06:11 1.227070 1.116199 BFGS: 9849 02:06:11 1.353464 1.263708 BFGS: 9850 02:06:11 1.227070 1.116199 BFGS: 9851 02:06:11 1.353464 1.263708 BFGS: 9852 02:06:11 1.227070 1.116199 BFGS: 9853 02:06:12 1.353464 1.263708 BFGS: 9854 02:06:12 1.227070 1.116199 BFGS: 9855 02:06:12 1.353464 1.263708 BFGS: 9856 02:06:12 1.227070 1.116199 BFGS: 9857 02:06:12 1.353464 1.263708 BFGS: 9858 02:06:12 1.227070 1.116199 BFGS: 9859 02:06:12 1.353464 1.263708 BFGS: 9860 02:06:12 1.227070 1.116199 BFGS: 9861 02:06:12 1.353464 1.263708 BFGS: 9862 02:06:12 1.227070 1.116199 BFGS: 9863 02:06:12 1.353464 1.263708 BFGS: 9864 02:06:12 1.227070 1.116199 BFGS: 9865 02:06:12 1.353464 1.263708 BFGS: 9866 02:06:12 1.227070 1.116199 BFGS: 9867 02:06:12 1.353464 1.263708 BFGS: 9868 02:06:12 1.227070 1.116199 BFGS: 9869 02:06:13 1.353464 1.263708 BFGS: 9870 02:06:13 1.227070 1.116199 BFGS: 9871 02:06:13 1.353464 1.263708 BFGS: 9872 02:06:13 1.227070 1.116199 BFGS: 9873 02:06:13 1.353464 1.263708 BFGS: 9874 02:06:13 1.227070 1.116199 BFGS: 9875 02:06:13 1.353464 1.263708 BFGS: 9876 02:06:13 1.227070 1.116199 BFGS: 9877 02:06:13 1.353464 1.263708 BFGS: 9878 02:06:13 1.227070 1.116199 BFGS: 9879 02:06:13 1.353464 1.263708 BFGS: 9880 02:06:13 1.227070 1.116199 BFGS: 9881 02:06:13 1.353464 1.263708 BFGS: 9882 02:06:13 1.227070 1.116199 BFGS: 9883 02:06:13 1.353464 1.263708 BFGS: 9884 02:06:14 1.227070 1.116199 BFGS: 9885 02:06:14 1.353464 1.263708 BFGS: 9886 02:06:14 1.227070 1.116199 BFGS: 9887 02:06:14 1.353464 1.263708 BFGS: 9888 02:06:14 1.227070 1.116199 BFGS: 9889 02:06:14 1.353464 1.263708 BFGS: 9890 02:06:14 1.227070 1.116199 BFGS: 9891 02:06:14 1.353464 1.263708 BFGS: 9892 02:06:14 1.227070 1.116199 BFGS: 9893 02:06:14 1.353464 1.263708 BFGS: 9894 02:06:14 1.227070 1.116199 BFGS: 9895 02:06:14 1.353464 1.263708 BFGS: 9896 02:06:14 1.227070 1.116199 BFGS: 9897 02:06:14 1.353464 1.263708 BFGS: 9898 02:06:14 1.227070 1.116199 BFGS: 9899 02:06:14 1.353464 1.263708 BFGS: 9900 02:06:15 1.227070 1.116199 BFGS: 9901 02:06:15 1.353464 1.263708 BFGS: 9902 02:06:15 1.227070 1.116199 BFGS: 9903 02:06:15 1.353464 1.263708 BFGS: 9904 02:06:15 1.227070 1.116199 BFGS: 9905 02:06:15 1.353464 1.263708 BFGS: 9906 02:06:15 1.227070 1.116199 BFGS: 9907 02:06:15 1.353464 1.263708 BFGS: 9908 02:06:15 1.227070 1.116199 BFGS: 9909 02:06:15 1.353464 1.263708 BFGS: 9910 02:06:15 1.227070 1.116199 BFGS: 9911 02:06:15 1.353464 1.263708 BFGS: 9912 02:06:15 1.227070 1.116199 BFGS: 9913 02:06:15 1.353464 1.263708 BFGS: 9914 02:06:15 1.227070 1.116199 BFGS: 9915 02:06:16 1.353464 1.263708 BFGS: 9916 02:06:16 1.227070 1.116199 BFGS: 9917 02:06:16 1.353464 1.263708 BFGS: 9918 02:06:16 1.227070 1.116199 BFGS: 9919 02:06:16 1.353464 1.263708 BFGS: 9920 02:06:16 1.227070 1.116199 BFGS: 9921 02:06:16 1.353464 1.263708 BFGS: 9922 02:06:16 1.227070 1.116199 BFGS: 9923 02:06:16 1.353464 1.263708 BFGS: 9924 02:06:16 1.227070 1.116199 BFGS: 9925 02:06:16 1.353464 1.263708 BFGS: 9926 02:06:16 1.227070 1.116199 BFGS: 9927 02:06:16 1.353464 1.263708 BFGS: 9928 02:06:16 1.227070 1.116199 BFGS: 9929 02:06:16 1.353464 1.263708 BFGS: 9930 02:06:16 1.227070 1.116199 BFGS: 9931 02:06:17 1.353464 1.263708 BFGS: 9932 02:06:17 1.227070 1.116199 BFGS: 9933 02:06:17 1.353464 1.263708 BFGS: 9934 02:06:17 1.227070 1.116199 BFGS: 9935 02:06:17 1.353464 1.263708 BFGS: 9936 02:06:17 1.227070 1.116199 BFGS: 9937 02:06:17 1.353464 1.263708 BFGS: 9938 02:06:17 1.227070 1.116199 BFGS: 9939 02:06:17 1.353464 1.263708 BFGS: 9940 02:06:17 1.227070 1.116199 BFGS: 9941 02:06:17 1.353464 1.263708 BFGS: 9942 02:06:17 1.227070 1.116199 BFGS: 9943 02:06:17 1.353464 1.263708 BFGS: 9944 02:06:17 1.227070 1.116199 BFGS: 9945 02:06:17 1.353464 1.263708 BFGS: 9946 02:06:17 1.227070 1.116199 BFGS: 9947 02:06:18 1.353464 1.263708 BFGS: 9948 02:06:18 1.227070 1.116199 BFGS: 9949 02:06:18 1.353464 1.263708 BFGS: 9950 02:06:18 1.227070 1.116199 BFGS: 9951 02:06:18 1.353464 1.263708 BFGS: 9952 02:06:18 1.227070 1.116199 BFGS: 9953 02:06:18 1.353464 1.263708 BFGS: 9954 02:06:18 1.227070 1.116199 BFGS: 9955 02:06:18 1.353464 1.263708 BFGS: 9956 02:06:18 1.227070 1.116199 BFGS: 9957 02:06:18 1.353464 1.263708 BFGS: 9958 02:06:18 1.227070 1.116199 BFGS: 9959 02:06:18 1.353464 1.263708 BFGS: 9960 02:06:18 1.227070 1.116199 BFGS: 9961 02:06:18 1.353464 1.263708 BFGS: 9962 02:06:18 1.227070 1.116199 BFGS: 9963 02:06:19 1.353464 1.263708 BFGS: 9964 02:06:19 1.227070 1.116199 BFGS: 9965 02:06:19 1.353464 1.263708 BFGS: 9966 02:06:19 1.227070 1.116199 BFGS: 9967 02:06:19 1.353464 1.263708 BFGS: 9968 02:06:19 1.227070 1.116199 BFGS: 9969 02:06:19 1.353464 1.263708 BFGS: 9970 02:06:19 1.227070 1.116199 BFGS: 9971 02:06:19 1.353464 1.263708 BFGS: 9972 02:06:19 1.227070 1.116199 BFGS: 9973 02:06:19 1.353464 1.263708 BFGS: 9974 02:06:19 1.227070 1.116199 BFGS: 9975 02:06:19 1.353464 1.263708 BFGS: 9976 02:06:19 1.227070 1.116199 BFGS: 9977 02:06:19 1.353464 1.263708 BFGS: 9978 02:06:19 1.227070 1.116199 BFGS: 9979 02:06:20 1.353464 1.263708 BFGS: 9980 02:06:20 1.227070 1.116199 BFGS: 9981 02:06:20 1.353464 1.263708 BFGS: 9982 02:06:20 1.227070 1.116199 BFGS: 9983 02:06:20 1.353464 1.263708 BFGS: 9984 02:06:20 1.227070 1.116199 BFGS: 9985 02:06:20 1.353464 1.263708 BFGS: 9986 02:06:20 1.227070 1.116199 BFGS: 9987 02:06:20 1.353464 1.263708 BFGS: 9988 02:06:20 1.227070 1.116199 BFGS: 9989 02:06:20 1.353464 1.263708 BFGS: 9990 02:06:20 1.227070 1.116199 BFGS: 9991 02:06:20 1.353464 1.263708 BFGS: 9992 02:06:20 1.227070 1.116199 BFGS: 9993 02:06:20 1.353464 1.263708 BFGS: 9994 02:06:20 1.227070 1.116199 BFGS: 9995 02:06:21 1.353464 1.263708 BFGS: 9996 02:06:21 1.227070 1.116199 BFGS: 9997 02:06:21 1.353464 1.263708 BFGS: 9998 02:06:21 1.227070 1.116199 BFGS: 9999 02:06:21 1.353464 1.263708 BFGS: 10000 02:06:21 1.227070 1.116199 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