element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:13:50 -34.884051 1.4389 BFGS: 1 16:13:50 -35.363151 1.3287 BFGS: 2 16:13:50 -36.363272 1.0795 BFGS: 3 16:13:50 -37.173811 0.8365 BFGS: 4 16:13:50 -37.801183 0.7080 BFGS: 5 16:13:50 -38.285927 0.6167 BFGS: 6 16:13:50 -38.647546 0.5502 BFGS: 7 16:13:50 -38.904238 0.5013 BFGS: 8 16:13:51 -39.053261 0.4729 BFGS: 9 16:13:51 -39.111878 0.4619 BFGS: 10 16:13:51 -39.124785 0.4567 BFGS: 11 16:13:51 -39.141420 0.4514 BFGS: 12 16:13:51 -39.180157 0.4389 BFGS: 13 16:13:51 -39.221494 0.4258 BFGS: 14 16:13:51 -39.264334 0.4123 BFGS: 15 16:13:51 -39.307912 0.3988 BFGS: 16 16:13:51 -39.351671 0.3854 BFGS: 17 16:13:51 -39.395205 0.3722 BFGS: 18 16:13:51 -39.438213 0.3593 BFGS: 19 16:13:51 -39.480485 0.3467 BFGS: 20 16:13:51 -39.521872 0.3345 BFGS: 21 16:13:51 -39.562274 0.3227 BFGS: 22 16:13:51 -39.601627 0.3112 BFGS: 23 16:13:51 -39.639896 0.3034 BFGS: 24 16:13:51 -39.677063 0.2969 BFGS: 25 16:13:51 -39.713125 0.2905 BFGS: 26 16:13:51 -39.748091 0.2843 BFGS: 27 16:13:51 -39.781977 0.2783 BFGS: 28 16:13:51 -39.814804 0.2725 BFGS: 29 16:13:51 -39.846599 0.2668 BFGS: 30 16:13:51 -39.877388 0.2612 BFGS: 31 16:13:51 -39.907202 0.2558 BFGS: 32 16:13:51 -39.936072 0.2505 BFGS: 33 16:13:51 -39.964030 0.2453 BFGS: 34 16:13:51 -39.991107 0.2403 BFGS: 35 16:13:51 -40.017349 0.2351 BFGS: 36 16:13:51 -40.042820 0.2298 BFGS: 37 16:13:51 -40.067600 0.2240 BFGS: 38 16:13:51 -40.091771 0.2179 BFGS: 39 16:13:51 -40.115445 0.2127 BFGS: 40 16:13:51 -40.138905 0.2112 BFGS: 41 16:13:51 -40.162584 0.2137 BFGS: 42 16:13:51 -40.187012 0.2203 BFGS: 43 16:13:51 -40.212321 0.2594 BFGS: 44 16:13:51 -40.238627 0.3282 BFGS: 45 16:13:51 -40.266652 0.3952 BFGS: 46 16:13:51 -40.304426 0.4594 BFGS: 47 16:13:51 -40.403206 1.0173 BFGS: 48 16:13:51 -40.487789 0.6809 BFGS: 49 16:13:51 -40.517728 0.8245 BFGS: 50 16:13:51 -40.546627 0.9626 BFGS: 51 16:13:51 -40.575176 1.0588 BFGS: 52 16:13:51 -40.603399 1.0337 BFGS: 53 16:13:51 -40.571384 1.3793 BFGS: 54 16:13:51 -40.623736 0.8134 BFGS: 55 16:13:51 -40.629159 0.6793 BFGS: 56 16:13:51 -40.634134 0.6794 BFGS: 57 16:13:51 -40.638680 0.7201 BFGS: 58 16:13:51 -40.612456 1.2928 BFGS: 59 16:13:51 -40.656415 0.9245 BFGS: 60 16:13:51 -40.660577 0.9658 BFGS: 61 16:13:51 -40.669804 1.0980 BFGS: 62 16:13:51 -40.679874 1.2857 BFGS: 63 16:13:51 -40.686078 1.3218 BFGS: 64 16:13:51 -40.693134 1.3235 BFGS: 65 16:13:51 -40.700165 1.1964 BFGS: 66 16:13:51 -40.712527 1.1393 BFGS: 67 16:13:51 -40.726439 0.6912 BFGS: 68 16:13:51 -40.737716 0.3131 BFGS: 69 16:13:51 -40.740529 0.0566 BFGS: 70 16:13:51 -40.740812 0.0561 BFGS: 71 16:13:51 -40.740979 0.0629 BFGS: 72 16:13:51 -40.741187 0.0676 BFGS: 73 16:13:51 -40.741727 0.0762 BFGS: 74 16:13:51 -40.742970 0.0942 BFGS: 75 16:13:51 -40.745846 0.1495 BFGS: 76 16:13:51 -40.749539 0.1836 BFGS: 77 16:13:51 -40.754040 0.1876 BFGS: 78 16:13:51 -40.765452 0.1562 BFGS: 79 16:13:51 -40.799543 0.4520 BFGS: 80 16:13:51 -40.837997 0.3970 BFGS: 81 16:13:51 -40.845130 0.2291 BFGS: 82 16:13:51 -40.845640 0.3051 BFGS: 83 16:13:51 -40.849491 0.1076 BFGS: 84 16:13:51 -40.850932 0.1175 BFGS: 85 16:13:51 -40.852916 0.0921 BFGS: 86 16:13:51 -40.854143 0.0907 BFGS: 87 16:13:51 -40.854542 0.0866 BFGS: 88 16:13:51 -40.854595 0.0775 BFGS: 89 16:13:51 -40.855674 0.0818 BFGS: 90 16:13:51 -40.856893 0.1803 BFGS: 91 16:13:51 -40.858675 0.2482 BFGS: 92 16:13:51 -40.860523 0.2886 BFGS: 93 16:13:51 -40.862419 0.3109 BFGS: 94 16:13:51 -40.864338 0.3230 BFGS: 95 16:13:51 -40.866267 0.3244 BFGS: 96 16:13:51 -40.868199 0.3160 BFGS: 97 16:13:51 -40.870127 0.2964 BFGS: 98 16:13:51 -40.872031 0.2655 BFGS: 99 16:13:51 -40.873875 0.2223 BFGS: 100 16:13:51 -40.875603 0.1665 BFGS: 101 16:13:51 -40.877139 0.1116 BFGS: 102 16:13:51 -40.878394 0.0833 BFGS: 103 16:13:51 -40.879273 0.1138 BFGS: 104 16:13:51 -40.879696 0.1909 BFGS: 105 16:13:51 -40.879761 0.2026 BFGS: 106 16:13:51 -40.879839 0.2161 BFGS: 107 16:13:51 -40.879922 0.2206 BFGS: 108 16:13:51 -40.880186 0.2307 BFGS: 109 16:13:51 -40.880661 0.2347 BFGS: 110 16:13:51 -40.881242 0.2388 BFGS: 111 16:13:51 -40.881946 0.2370 BFGS: 112 16:13:51 -40.882767 0.2354 BFGS: 113 16:13:51 -40.883708 0.2297 BFGS: 114 16:13:51 -40.884764 0.2248 BFGS: 115 16:13:51 -40.885943 0.2164 BFGS: 116 16:13:51 -40.887242 0.2094 BFGS: 117 16:13:51 -40.888669 0.1991 BFGS: 118 16:13:51 -40.890213 0.1905 BFGS: 119 16:13:51 -40.891866 0.1787 BFGS: 120 16:13:51 -40.893593 0.1689 BFGS: 121 16:13:51 -40.895342 0.1562 BFGS: 122 16:13:51 -40.897038 0.1454 BFGS: 123 16:13:51 -40.898594 0.1332 BFGS: 124 16:13:51 -40.899961 0.1222 BFGS: 125 16:13:51 -40.901104 0.1119 BFGS: 126 16:13:51 -40.902055 0.1021 BFGS: 127 16:13:51 -40.902827 0.0947 BFGS: 128 16:13:51 -40.903472 0.0863 BFGS: 129 16:13:52 -40.904002 0.0820 BFGS: 130 16:13:52 -40.904461 0.0745 BFGS: 131 16:13:52 -40.904845 0.0736 BFGS: 132 16:13:52 -40.905196 0.0654 BFGS: 133 16:13:52 -40.905493 0.0685 BFGS: 134 16:13:52 -40.905782 0.0595 BFGS: 135 16:13:52 -40.906032 0.0638 BFGS: 136 16:13:52 -40.906279 0.0584 BFGS: 137 16:13:52 -40.906506 0.0601 BFGS: 138 16:13:52 -40.906730 0.0577 BFGS: 139 16:13:52 -40.906943 0.0580 BFGS: 140 16:13:52 -40.907152 0.0569 BFGS: 141 16:13:52 -40.907356 0.0567 BFGS: 142 16:13:52 -40.907556 0.0559 BFGS: 143 16:13:52 -40.907752 0.0556 BFGS: 144 16:13:52 -40.907945 0.0549 BFGS: 145 16:13:52 -40.908134 0.0544 BFGS: 146 16:13:52 -40.908321 0.0537 BFGS: 147 16:13:52 -40.908504 0.0532 BFGS: 148 16:13:52 -40.908684 0.0524 BFGS: 149 16:13:52 -40.908861 0.0518 BFGS: 150 16:13:52 -40.909036 0.0510 BFGS: 151 16:13:52 -40.909207 0.0504 BFGS: 152 16:13:52 -40.909377 0.0495 BFGS: 153 16:13:52 -40.909543 0.0489 BFGS: 154 16:13:52 -40.909708 0.0480 BFGS: 155 16:13:52 -40.909869 0.0474 BFGS: 156 16:13:52 -40.910029 0.0464 BFGS: 157 16:13:52 -40.910186 0.0459 BFGS: 158 16:13:52 -40.910342 0.0446 BFGS: 159 16:13:52 -40.910495 0.0447 BFGS: 160 16:13:52 -40.910647 0.0433 BFGS: 161 16:13:52 -40.910794 0.0449 BFGS: 162 16:13:52 -40.910945 0.0421 BFGS: 163 16:13:52 -40.911085 0.0453 BFGS: 164 16:13:52 -40.911232 0.0429 BFGS: 165 16:13:52 -40.911370 0.0447 BFGS: 166 16:13:52 -40.911511 0.0437 BFGS: 167 16:13:52 -40.911648 0.0444 BFGS: 168 16:13:52 -40.911785 0.0440 BFGS: 169 16:13:52 -40.911919 0.0442 BFGS: 170 16:13:52 -40.912053 0.0439 BFGS: 171 16:13:52 -40.912184 0.0440 BFGS: 172 16:13:52 -40.912315 0.0436 BFGS: 173 16:13:52 -40.912444 0.0436 BFGS: 174 16:13:52 -40.912572 0.0432 BFGS: 175 16:13:52 -40.912698 0.0431 BFGS: 176 16:13:52 -40.912823 0.0427 BFGS: 177 16:13:52 -40.912947 0.0425 BFGS: 178 16:13:52 -40.913070 0.0420 BFGS: 179 16:13:52 -40.913191 0.0418 BFGS: 180 16:13:52 -40.913312 0.0412 BFGS: 181 16:13:52 -40.913430 0.0412 BFGS: 182 16:13:52 -40.913549 0.0403 BFGS: 183 16:13:52 -40.913665 0.0406 BFGS: 184 16:13:52 -40.913783 0.0392 BFGS: 185 16:13:52 -40.913896 0.0404 BFGS: 186 16:13:52 -40.914012 0.0380 BFGS: 187 16:13:52 -40.914122 0.0403 BFGS: 188 16:13:52 -40.914236 0.0380 BFGS: 189 16:13:52 -40.914345 0.0397 BFGS: 190 16:13:52 -40.914456 0.0384 BFGS: 191 16:13:52 -40.914564 0.0393 BFGS: 192 16:13:52 -40.914672 0.0385 BFGS: 193 16:13:52 -40.914779 0.0390 BFGS: 194 16:13:52 -40.914886 0.0384 BFGS: 195 16:13:52 -40.914992 0.0387 BFGS: 196 16:13:52 -40.915097 0.0381 BFGS: 197 16:13:52 -40.915201 0.0383 BFGS: 198 16:13:52 -40.915305 0.0377 BFGS: 199 16:13:52 -40.915407 0.0378 BFGS: 200 16:13:52 -40.915510 0.0373 BFGS: 201 16:13:52 -40.915611 0.0372 BFGS: 202 16:13:52 -40.915712 0.0368 BFGS: 203 16:13:52 -40.915812 0.0366 BFGS: 204 16:13:52 -40.915912 0.0362 BFGS: 205 16:13:52 -40.916011 0.0359 BFGS: 206 16:13:52 -40.916109 0.0356 BFGS: 207 16:13:52 -40.916207 0.0352 BFGS: 208 16:13:52 -40.916304 0.0351 BFGS: 209 16:13:52 -40.916402 0.0343 BFGS: 210 16:13:52 -40.916497 0.0348 BFGS: 211 16:13:52 -40.916594 0.0330 BFGS: 212 16:13:52 -40.916686 0.0351 BFGS: 213 16:13:52 -40.916783 0.0323 BFGS: 214 16:13:52 -40.916874 0.0348 BFGS: 215 16:13:52 -40.916969 0.0334 BFGS: 216 16:13:52 -40.917060 0.0344 BFGS: 217 16:13:52 -40.917153 0.0339 BFGS: 218 16:13:52 -40.917244 0.0343 BFGS: 219 16:13:52 -40.917335 0.0341 BFGS: 220 16:13:52 -40.917426 0.0343 BFGS: 221 16:13:52 -40.917516 0.0341 BFGS: 222 16:13:52 -40.917606 0.0341 BFGS: 223 16:13:52 -40.917695 0.0340 BFGS: 224 16:13:52 -40.917784 0.0339 BFGS: 225 16:13:52 -40.917873 0.0337 BFGS: 226 16:13:52 -40.917961 0.0337 BFGS: 227 16:13:52 -40.918049 0.0334 BFGS: 228 16:13:52 -40.918137 0.0333 BFGS: 229 16:13:52 -40.918224 0.0331 BFGS: 230 16:13:52 -40.918310 0.0329 BFGS: 231 16:13:52 -40.918397 0.0326 BFGS: 232 16:13:52 -40.918483 0.0325 BFGS: 233 16:13:52 -40.918568 0.0321 BFGS: 234 16:13:52 -40.918653 0.0321 BFGS: 235 16:13:52 -40.918738 0.0315 BFGS: 236 16:13:52 -40.918822 0.0317 BFGS: 237 16:13:53 -40.918907 0.0308 BFGS: 238 16:13:53 -40.918990 0.0316 BFGS: 239 16:13:53 -40.919075 0.0297 BFGS: 240 16:13:53 -40.919155 0.0319 BFGS: 241 16:13:53 -40.919239 0.0296 BFGS: 242 16:13:53 -40.919319 0.0315 BFGS: 243 16:13:53 -40.919401 0.0305 BFGS: 244 16:13:53 -40.919481 0.0312 BFGS: 245 16:13:53 -40.919562 0.0308 BFGS: 246 16:13:53 -40.919642 0.0311 BFGS: 247 16:13:53 -40.919722 0.0309 BFGS: 248 16:13:53 -40.919801 0.0310 BFGS: 249 16:13:53 -40.919879 0.0309 BFGS: 250 16:13:53 -40.919957 0.0308 BFGS: 251 16:13:53 -40.920035 0.0306 BFGS: 252 16:13:53 -40.920112 0.0306 BFGS: 253 16:13:53 -40.920188 0.0303 BFGS: 254 16:13:53 -40.920264 0.0302 BFGS: 255 16:13:53 -40.920339 0.0299 BFGS: 256 16:13:53 -40.920413 0.0297 BFGS: 257 16:13:53 -40.920487 0.0293 BFGS: 258 16:13:53 -40.920559 0.0291 BFGS: 259 16:13:53 -40.920631 0.0286 BFGS: 260 16:13:53 -40.920702 0.0285 BFGS: 261 16:13:53 -40.920773 0.0278 BFGS: 262 16:13:53 -40.920841 0.0279 BFGS: 263 16:13:53 -40.920910 0.0268 BFGS: 264 16:13:53 -40.920976 0.0279 BFGS: 265 16:13:53 -40.921044 0.0260 BFGS: 266 16:13:53 -40.921107 0.0283 BFGS: 267 16:13:53 -40.921173 0.0261 BFGS: 268 16:13:53 -40.921235 0.0280 BFGS: 269 16:13:53 -40.921298 0.0270 BFGS: 270 16:13:53 -40.921358 0.0278 BFGS: 271 16:13:53 -40.921419 0.0275 BFGS: 272 16:13:53 -40.921478 0.0279 BFGS: 273 16:13:53 -40.921536 0.0277 BFGS: 274 16:13:53 -40.921594 0.0279 BFGS: 275 16:13:53 -40.921651 0.0278 BFGS: 276 16:13:53 -40.921707 0.0279 BFGS: 277 16:13:53 -40.921763 0.0278 BFGS: 278 16:13:53 -40.921818 0.0279 BFGS: 279 16:13:53 -40.921873 0.0277 BFGS: 280 16:13:53 -40.921927 0.0278 BFGS: 281 16:13:53 -40.921980 0.0275 BFGS: 282 16:13:53 -40.922033 0.0276 BFGS: 283 16:13:53 -40.922086 0.0273 BFGS: 284 16:13:53 -40.922138 0.0275 BFGS: 285 16:13:53 -40.922191 0.0269 BFGS: 286 16:13:53 -40.922242 0.0274 BFGS: 287 16:13:53 -40.922294 0.0264 BFGS: 288 16:13:53 -40.922344 0.0275 BFGS: 289 16:13:53 -40.922396 0.0258 BFGS: 290 16:13:53 -40.922445 0.0274 BFGS: 291 16:13:53 -40.922496 0.0252 BFGS: 292 16:13:53 -40.922543 0.0260 BFGS: 293 16:13:53 -40.922590 0.0229 BFGS: 294 16:13:53 -40.922632 0.0220 BFGS: 295 16:13:53 -40.922672 0.0174 BFGS: 296 16:13:53 -40.922706 0.0166 BFGS: 297 16:13:53 -40.922740 0.0115 BFGS: 298 16:13:53 -40.922769 0.0116 BFGS: 299 16:13:53 -40.922802 0.0102 BFGS: 300 16:13:54 -40.922833 0.0085 BFGS: 301 16:13:54 -40.922871 0.0128 BFGS: 302 16:13:54 -40.922907 0.0108 BFGS: 303 16:13:54 -40.922948 0.0127 BFGS: 304 16:13:54 -40.922983 0.0091 BFGS: 305 16:13:54 -40.923011 0.0104 BFGS: 306 16:13:54 -40.923017 0.0042 BFGS: 307 16:13:54 -40.923021 0.0064 BFGS: 308 16:13:54 -40.923026 0.0076 BFGS: 309 16:13:54 -40.923031 0.0109 BFGS: 310 16:13:54 -40.923036 0.0079 BFGS: 311 16:13:54 -40.923041 0.0055 BFGS: 312 16:13:54 -40.923047 0.0030 BFGS: 313 16:13:54 -40.923053 0.0033 BFGS: 314 16:13:54 -40.923059 0.0039 BFGS: 315 16:13:54 -40.923066 0.0057 BFGS: 316 16:13:54 -40.923073 0.0091 BFGS: 317 16:13:54 -40.923078 0.0135 BFGS: 318 16:13:54 -40.923082 0.0188 BFGS: 319 16:13:54 -40.923084 0.0239 BFGS: 320 16:13:54 -40.923086 0.0232 BFGS: 321 16:13:54 -40.923089 0.0219 BFGS: 322 16:13:54 -40.923090 0.0233 BFGS: 323 16:13:54 -40.923091 0.0242 BFGS: 324 16:13:54 -40.923091 0.0250 BFGS: 325 16:13:54 -40.923092 0.0257 BFGS: 326 16:13:54 -40.923094 0.0272 BFGS: 327 16:13:54 -40.923101 0.0285 BFGS: 328 16:13:54 -40.923111 0.0307 BFGS: 329 16:13:54 -40.923127 0.0315 BFGS: 330 16:13:54 -40.923142 0.0335 BFGS: 331 16:13:54 -40.923165 0.0331 BFGS: 332 16:13:54 -40.923185 0.0358 BFGS: 333 16:13:54 -40.923211 0.0359 BFGS: 334 16:13:54 -40.923238 0.0375 BFGS: 335 16:13:54 -40.923269 0.0376 BFGS: 336 16:13:54 -40.923301 0.0387 BFGS: 337 16:13:54 -40.923338 0.0381 BFGS: 338 16:13:54 -40.923372 0.0396 BFGS: 339 16:13:54 -40.923415 0.0376 BFGS: 340 16:13:54 -40.923450 0.0400 BFGS: 341 16:13:54 -40.923494 0.0381 BFGS: 342 16:13:54 -40.923532 0.0396 BFGS: 343 16:13:54 -40.923577 0.0385 BFGS: 344 16:13:54 -40.923618 0.0398 BFGS: 345 16:13:54 -40.923663 0.0387 BFGS: 346 16:13:54 -40.923704 0.0399 BFGS: 347 16:13:54 -40.923751 0.0381 BFGS: 348 16:13:54 -40.923791 0.0397 BFGS: 349 16:13:54 -40.923838 0.0373 BFGS: 350 16:13:54 -40.923878 0.0391 BFGS: 351 16:13:54 -40.923924 0.0371 BFGS: 352 16:13:54 -40.923964 0.0381 BFGS: 353 16:13:54 -40.924008 0.0365 BFGS: 354 16:13:54 -40.924049 0.0371 BFGS: 355 16:13:54 -40.924093 0.0355 BFGS: 356 16:13:54 -40.924133 0.0360 BFGS: 357 16:13:54 -40.924176 0.0342 BFGS: 358 16:13:54 -40.924215 0.0350 BFGS: 359 16:13:54 -40.924258 0.0329 BFGS: 360 16:13:54 -40.924296 0.0340 BFGS: 361 16:13:54 -40.924338 0.0319 BFGS: 362 16:13:54 -40.924377 0.0329 BFGS: 363 16:13:54 -40.924418 0.0312 BFGS: 364 16:13:54 -40.924456 0.0318 BFGS: 365 16:13:55 -40.924497 0.0303 BFGS: 366 16:13:55 -40.924535 0.0308 BFGS: 367 16:13:55 -40.924576 0.0293 BFGS: 368 16:13:55 -40.924614 0.0298 BFGS: 369 16:13:55 -40.924654 0.0282 BFGS: 370 16:13:55 -40.924692 0.0290 BFGS: 371 16:13:55 -40.924732 0.0272 BFGS: 372 16:13:55 -40.924770 0.0282 BFGS: 373 16:13:55 -40.924810 0.0267 BFGS: 374 16:13:55 -40.924848 0.0277 BFGS: 375 16:13:55 -40.924888 0.0264 BFGS: 376 16:13:55 -40.924925 0.0272 BFGS: 377 16:13:55 -40.924965 0.0260 BFGS: 378 16:13:55 -40.925003 0.0266 BFGS: 379 16:13:55 -40.925043 0.0255 BFGS: 380 16:13:55 -40.925080 0.0260 BFGS: 381 16:13:55 -40.925120 0.0247 BFGS: 382 16:13:55 -40.925158 0.0253 BFGS: 383 16:13:55 -40.925197 0.0238 BFGS: 384 16:13:55 -40.925234 0.0247 BFGS: 385 16:13:55 -40.925273 0.0230 BFGS: 386 16:13:55 -40.925310 0.0239 BFGS: 387 16:13:55 -40.925349 0.0223 BFGS: 388 16:13:55 -40.925385 0.0231 BFGS: 389 16:13:55 -40.925423 0.0216 BFGS: 390 16:13:55 -40.925459 0.0222 BFGS: 391 16:13:55 -40.925496 0.0209 BFGS: 392 16:13:55 -40.925532 0.0214 BFGS: 393 16:13:55 -40.925569 0.0201 BFGS: 394 16:13:55 -40.925604 0.0206 BFGS: 395 16:13:55 -40.925640 0.0193 BFGS: 396 16:13:55 -40.925674 0.0199 BFGS: 397 16:13:55 -40.925710 0.0185 BFGS: 398 16:13:55 -40.925744 0.0195 BFGS: 399 16:13:55 -40.925779 0.0182 BFGS: 400 16:13:55 -40.925813 0.0192 BFGS: 401 16:13:55 -40.925847 0.0180 BFGS: 402 16:13:55 -40.925880 0.0189 BFGS: 403 16:13:55 -40.925914 0.0179 BFGS: 404 16:13:55 -40.925947 0.0187 BFGS: 405 16:13:55 -40.925981 0.0178 BFGS: 406 16:13:55 -40.926013 0.0184 BFGS: 407 16:13:55 -40.926046 0.0175 BFGS: 408 16:13:55 -40.926077 0.0182 BFGS: 409 16:13:55 -40.926110 0.0172 BFGS: 410 16:13:55 -40.926141 0.0179 BFGS: 411 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16:14:02 -40.928000 0.0001 BFGS: 1137 16:14:02 -40.928000 0.0002 BFGS: 1138 16:14:02 -40.928000 0.0002 BFGS: 1139 16:14:02 -40.928000 0.0000 BFGS: 1140 16:14:02 -40.928000 0.0002 BFGS: 1141 16:14:02 -40.928000 0.0004 BFGS: 1142 16:14:02 -40.928000 0.0006 BFGS: 1143 16:14:02 -40.928000 0.0007 BFGS: 1144 16:14:02 -40.928000 0.0005 BFGS: 1145 16:14:02 -40.928000 0.0002 BFGS: 1146 16:14:02 -40.928000 0.0002 BFGS: 1147 16:14:02 -40.928000 0.0001 BFGS: 1148 16:14:02 -40.928000 0.0003 BFGS: 1149 16:14:02 -40.928000 0.0002 BFGS: 1150 16:14:02 -40.928000 0.0001 BFGS: 1151 16:14:02 -40.928000 0.0001 BFGS: 1152 16:14:02 -40.928000 0.0001 BFGS: 1153 16:14:02 -40.928000 0.0003 BFGS: 1154 16:14:02 -40.928000 0.0004 BFGS: 1155 16:14:03 -40.928000 0.0004 BFGS: 1156 16:14:03 -40.928000 0.0005 BFGS: 1157 16:14:03 -40.928000 0.0004 BFGS: 1158 16:14:03 -40.928000 0.0005 BFGS: 1159 16:14:03 -40.928000 0.0005 BFGS: 1160 16:14:03 -40.928000 0.0005 BFGS: 1161 16:14:03 -40.928000 0.0004 BFGS: 1162 16:14:03 -40.928000 0.0005 BFGS: 1163 16:14:03 -40.928000 0.0005 BFGS: 1164 16:14:03 -40.928000 0.0001 BFGS: 1165 16:14:03 -40.928000 0.0001 BFGS: 1166 16:14:03 -40.928000 0.0003 BFGS: 1167 16:14:03 -40.928000 0.0004 BFGS: 1168 16:14:03 -40.928000 0.0002 BFGS: 1169 16:14:03 -40.928000 0.0002 BFGS: 1170 16:14:03 -40.928000 0.0003 BFGS: 1171 16:14:03 -40.928000 0.0002 BFGS: 1172 16:14:03 -40.928000 0.0001 BFGS: 1173 16:14:03 -40.928000 0.0001 BFGS: 1174 16:14:03 -40.928000 0.0000 BFGS: 1175 16:14:03 -40.928000 0.0000 BFGS: 1176 16:14:03 -40.928000 0.0000 BFGS: 1177 16:14:03 -40.928000 0.0000 BFGS: 1178 16:14:03 -40.928000 0.0000 BFGS: 1179 16:14:03 -40.928000 0.0000 BFGS: 1180 16:14:03 -40.928000 0.0000 BFGS: 1181 16:14:03 -40.928000 0.0001 BFGS: 1182 16:14:03 -40.928000 0.0001 BFGS: 1183 16:14:03 -40.928000 0.0002 BFGS: 1184 16:14:03 -40.928000 0.0002 BFGS: 1185 16:14:03 -40.928000 0.0001 BFGS: 1186 16:14:03 -40.928000 0.0003 BFGS: 1187 16:14:03 -40.928000 0.0002 BFGS: 1188 16:14:03 -40.928000 0.0001 BFGS: 1189 16:14:03 -40.928000 0.0001 BFGS: 1190 16:14:03 -40.928000 0.0002 BFGS: 1191 16:14:03 -40.928000 0.0002 BFGS: 1192 16:14:03 -40.928000 0.0003 BFGS: 1193 16:14:03 -40.928000 0.0002 BFGS: 1194 16:14:03 -40.928000 0.0002 BFGS: 1195 16:14:03 -40.928000 0.0002 BFGS: 1196 16:14:03 -40.928000 0.0002 BFGS: 1197 16:14:03 -40.928000 0.0001 BFGS: 1198 16:14:03 -40.928000 0.0003 BFGS: 1199 16:14:03 -40.928000 0.0003 BFGS: 1200 16:14:03 -40.928000 0.0003 BFGS: 1201 16:14:03 -40.928000 0.0002 BFGS: 1202 16:14:03 -40.928000 0.0002 BFGS: 1203 16:14:03 -40.928000 0.0001 BFGS: 1204 16:14:03 -40.928000 0.0002 BFGS: 1205 16:14:03 -40.928000 0.0003 BFGS: 1206 16:14:03 -40.928000 0.0002 BFGS: 1207 16:14:03 -40.928000 0.0002 BFGS: 1208 16:14:03 -40.928000 0.0002 BFGS: 1209 16:14:03 -40.928000 0.0002 BFGS: 1210 16:14:03 -40.928000 0.0001 BFGS: 1211 16:14:03 -40.928000 0.0002 BFGS: 1212 16:14:03 -40.928000 0.0003 BFGS: 1213 16:14:03 -40.928000 0.0003 BFGS: 1214 16:14:03 -40.928000 0.0001 BFGS: 1215 16:14:03 -40.928000 0.0002 BFGS: 1216 16:14:03 -40.928000 0.0002 BFGS: 1217 16:14:03 -40.928000 0.0002 BFGS: 1218 16:14:03 -40.928000 0.0002 BFGS: 1219 16:14:03 -40.928000 0.0001 BFGS: 1220 16:14:03 -40.928000 0.0003 BFGS: 1221 16:14:03 -40.928000 0.0003 BFGS: 1222 16:14:03 -40.928000 0.0002 BFGS: 1223 16:14:03 -40.928000 0.0002 BFGS: 1224 16:14:03 -40.928000 0.0001 BFGS: 1225 16:14:03 -40.928000 0.0003 BFGS: 1226 16:14:03 -40.928000 0.0003 BFGS: 1227 16:14:03 -40.928000 0.0002 BFGS: 1228 16:14:03 -40.928000 0.0002 BFGS: 1229 16:14:03 -40.928000 0.0001 BFGS: 1230 16:14:03 -40.928000 0.0003 BFGS: 1231 16:14:03 -40.928000 0.0003 BFGS: 1232 16:14:03 -40.928000 0.0003 BFGS: 1233 16:14:03 -40.928000 0.0002 BFGS: 1234 16:14:03 -40.928000 0.0002 BFGS: 1235 16:14:03 -40.928000 0.0002 BFGS: 1236 16:14:03 -40.928000 0.0002 BFGS: 1237 16:14:03 -40.928000 0.0000 BFGS: 1238 16:14:03 -40.928000 0.0002 BFGS: 1239 16:14:03 -40.928000 0.0002 BFGS: 1240 16:14:03 -40.928000 0.0002 BFGS: 1241 16:14:03 -40.928000 0.0002 BFGS: 1242 16:14:03 -40.928000 0.0002 BFGS: 1243 16:14:03 -40.928000 0.0001 BFGS: 1244 16:14:03 -40.928000 0.0002 BFGS: 1245 16:14:03 -40.928000 0.0002 BFGS: 1246 16:14:03 -40.928000 0.0002 BFGS: 1247 16:14:03 -40.928000 0.0002 BFGS: 1248 16:14:03 -40.928000 0.0001 BFGS: 1249 16:14:03 -40.928000 0.0002 BFGS: 1250 16:14:03 -40.928000 0.0002 BFGS: 1251 16:14:03 -40.928000 0.0002 BFGS: 1252 16:14:03 -40.928000 0.0002 BFGS: 1253 16:14:03 -40.928000 0.0001 BFGS: 1254 16:14:03 -40.928000 0.0002 BFGS: 1255 16:14:03 -40.928000 0.0002 BFGS: 1256 16:14:04 -40.928000 0.0000 BFGS: 1257 16:14:04 -40.928000 0.0000 BFGS: 1258 16:14:04 -40.928000 0.0001 BFGS: 1259 16:14:04 -40.928000 0.0001 BFGS: 1260 16:14:04 -40.928000 0.0001 BFGS: 1261 16:14:04 -40.928000 0.0001 BFGS: 1262 16:14:04 -40.928000 0.0001 BFGS: 1263 16:14:04 -40.928000 0.0002 BFGS: 1264 16:14:04 -40.928000 0.0002 BFGS: 1265 16:14:04 -40.928000 0.0001 BFGS: 1266 16:14:04 -40.928000 0.0002 BFGS: 1267 16:14:04 -40.928000 0.0001 BFGS: 1268 16:14:04 -40.928000 0.0001 BFGS: 1269 16:14:04 -40.928000 0.0002 BFGS: 1270 16:14:04 -40.928000 0.0001 BFGS: 1271 16:14:04 -40.928000 0.0000 BFGS: 1272 16:14:04 -40.928000 0.0001 BFGS: 1273 16:14:04 -40.928000 0.0002 BFGS: 1274 16:14:04 -40.928000 0.0001 BFGS: 1275 16:14:04 -40.928000 0.0001 BFGS: 1276 16:14:04 -40.928000 0.0002 BFGS: 1277 16:14:04 -40.928000 0.0001 BFGS: 1278 16:14:04 -40.928000 0.0001 BFGS: 1279 16:14:04 -40.928000 0.0001 BFGS: 1280 16:14:04 -40.928000 0.0001 BFGS: 1281 16:14:04 -40.928000 0.0001 BFGS: 1282 16:14:04 -40.928000 0.0001 BFGS: 1283 16:14:04 -40.928000 0.0001 BFGS: 1284 16:14:04 -40.928000 0.0002 BFGS: 1285 16:14:04 -40.928000 0.0001 BFGS: 1286 16:14:04 -40.928000 0.0001 BFGS: 1287 16:14:04 -40.928000 0.0001 BFGS: 1288 16:14:04 -40.928000 0.0001 BFGS: 1289 16:14:04 -40.928000 0.0000 BFGS: 1290 16:14:04 -40.928000 0.0001 BFGS: 1291 16:14:04 -40.928000 0.0001 BFGS: 1292 16:14:04 -40.928000 0.0001 BFGS: 1293 16:14:04 -40.928000 0.0001 BFGS: 1294 16:14:04 -40.928000 0.0000 BFGS: 1295 16:14:04 -40.928000 0.0002 BFGS: 1296 16:14:04 -40.928000 0.0000 BFGS: 1297 16:14:04 -40.928000 0.0000 BFGS: 1298 16:14:04 -40.928000 0.0001 BFGS: 1299 16:14:04 -40.928000 0.0002 BFGS: 1300 16:14:04 -40.928000 0.0000 BFGS: 1301 16:14:04 -40.928000 0.0001 BFGS: 1302 16:14:04 -40.928000 0.0001 BFGS: 1303 16:14:04 -40.928000 0.0001 BFGS: 1304 16:14:04 -40.928000 0.0001 BFGS: 1305 16:14:04 -40.928000 0.0001 BFGS: 1306 16:14:04 -40.928000 0.0000 BFGS: 1307 16:14:04 -40.928000 0.0001 BFGS: 1308 16:14:04 -40.928000 0.0001 BFGS: 1309 16:14:04 -40.928000 0.0001 BFGS: 1310 16:14:04 -40.928000 0.0001 BFGS: 1311 16:14:04 -40.928000 0.0000 BFGS: 1312 16:14:04 -40.928000 0.0001 BFGS: 1313 16:14:04 -40.928000 0.0000 BFGS: 1314 16:14:04 -40.928000 0.0001 BFGS: 1315 16:14:04 -40.928000 0.0001 BFGS: 1316 16:14:04 -40.928000 0.0000 BFGS: 1317 16:14:04 -40.928000 0.0001 BFGS: 1318 16:14:04 -40.928000 0.0001 BFGS: 1319 16:14:04 -40.928000 0.0000 BFGS: 1320 16:14:04 -40.928000 0.0001 BFGS: 1321 16:14:04 -40.928000 0.0000 BFGS: 1322 16:14:04 -40.928000 0.0001 BFGS: 1323 16:14:04 -40.928000 0.0002 BFGS: 1324 16:14:04 -40.928000 0.0000 BFGS: 1325 16:14:04 -40.928000 0.0000 BFGS: 1326 16:14:04 -40.928000 0.0001 BFGS: 1327 16:14:04 -40.928000 0.0000 BFGS: 1328 16:14:04 -40.928000 0.0000 BFGS: 1329 16:14:04 -40.928000 0.0001 BFGS: 1330 16:14:04 -40.928000 0.0000 BFGS: 1331 16:14:04 -40.928000 0.0000 BFGS: 1332 16:14:04 -40.928000 0.0002 BFGS: 1333 16:14:04 -40.928000 0.0020 BFGS: 1334 16:14:04 -40.928000 0.0001 BFGS: 1335 16:14:04 -40.928000 0.0001 BFGS: 1336 16:14:04 -40.928000 0.0001 BFGS: 1337 16:14:04 -40.928000 0.0002 BFGS: 1338 16:14:04 -40.928000 0.0002 BFGS: 1339 16:14:04 -40.928000 0.0001 BFGS: 1340 16:14:04 -40.928000 0.0001 BFGS: 1341 16:14:04 -40.928000 0.0000 BFGS: 1342 16:14:04 -40.928000 0.0000 BFGS: 1343 16:14:04 -40.928000 0.0000 BFGS: 1344 16:14:04 -40.928000 0.0000 BFGS: 1345 16:14:04 -40.928000 0.0000 Minimization converged after 1345 steps. Maximum force component: 1.8644418231517075e-09 eV/Angstrom Maximum stress component: 1.8672512315213846e-12 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'] basis = [[7.39022205e-01 0.00000000e+00 5.53129442e-01] [2.60977795e-01 1.00000000e+00 4.46870558e-01] [2.39022205e-01 5.00000000e-01 5.53129442e-01] [7.60977795e-01 5.00000000e-01 4.46870558e-01] [6.89461237e-01 4.14887310e-18 3.38698427e-01] [3.10538763e-01 1.00000000e+00 6.61301573e-01] [1.89461237e-01 5.00000000e-01 3.38698427e-01] [8.10538763e-01 5.00000000e-01 6.61301573e-01] [2.47775977e-02 7.78772977e-01 1.07210572e-01] [9.75222402e-01 7.78772977e-01 8.92789428e-01] [5.24777598e-01 2.78772977e-01 1.07210572e-01] [4.75222402e-01 2.78772977e-01 8.92789428e-01] [9.75222402e-01 2.21227023e-01 8.92789428e-01] [2.47775977e-02 2.21227023e-01 1.07210572e-01] [4.75222402e-01 7.21227023e-01 8.92789428e-01] [5.24777598e-01 7.21227023e-01 1.07210572e-01]] cellpar = Cell([[19.345538152687794, 1.0876782123240485e-13, -26.46329840143992], [4.518428480306771e-14, 19.012547595833368, 1.0231667469559596e-13], [-2.1127090966518005, 1.156542288985047e-14, 11.242682551455609]]) forces = [[-2.57584759e-10 -4.00858159e-24 -5.59849778e-10] [ 2.57584759e-10 4.00858159e-24 5.59849778e-10] [-2.57584759e-10 -4.00858159e-24 -5.59849778e-10] [ 2.57584759e-10 4.00858159e-24 5.59849778e-10] [ 2.57584759e-10 4.00858159e-24 5.59849778e-10] [-2.57584759e-10 -4.00858159e-24 -5.59849778e-10] [ 2.57584759e-10 4.00858159e-24 5.59849778e-10] [-2.57584759e-10 -4.00858159e-24 -5.59849778e-10] [ 8.57636448e-10 1.33478325e-23 1.86444182e-09] [-8.57636448e-10 -1.33478325e-23 -1.86444182e-09] [ 8.57636448e-10 1.33478325e-23 1.86444182e-09] [-8.57636448e-10 -1.33478325e-23 -1.86444182e-09] [-8.57636448e-10 -1.33478325e-23 -1.86444182e-09] [ 8.57636448e-10 1.33478325e-23 1.86444182e-09] [-8.57636448e-10 -1.33478325e-23 -1.86444182e-09] [ 8.57636448e-10 1.33478325e-23 1.86444182e-09]] stress = [-3.95030365e-13 -1.78907798e-39 -1.86725123e-12 1.19476794e-26 -8.58848760e-13 5.49537677e-27] energy per atom = -2.557999990089479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0