element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 22:19:59 3.235172 3.725343 BFGS: 1 22:19:59 2.775149 3.501548 BFGS: 2 22:19:59 2.322864 3.248235 BFGS: 3 22:19:59 1.881437 2.970795 BFGS: 4 22:19:59 1.454907 2.692732 BFGS: 5 22:19:59 1.020780 3.887922 BFGS: 6 22:19:59 0.122741 2.288057 BFGS: 7 22:19:59 -0.467411 4.552210 BFGS: 8 22:19:59 -1.249915 4.020031 BFGS: 9 22:20:00 -1.971396 3.520703 BFGS: 10 22:20:00 -2.636946 3.052786 BFGS: 11 22:20:00 -3.254112 2.641281 BFGS: 12 22:20:00 -3.831274 2.269507 BFGS: 13 22:20:00 -4.378572 2.058455 BFGS: 14 22:20:00 -4.908986 2.013226 BFGS: 15 22:20:00 -5.438895 2.020541 BFGS: 16 22:20:00 -5.953784 2.065760 BFGS: 17 22:20:00 -6.462657 2.110075 BFGS: 18 22:20:00 -6.421794 2.113369 BFGS: 19 22:20:00 -6.593742 2.130257 BFGS: 20 22:20:00 -6.357773 2.124358 BFGS: 21 22:20:00 -6.608797 2.149028 BFGS: 22 22:20:00 -6.468786 2.143440 BFGS: 23 22:20:00 -6.658917 2.167669 BFGS: 24 22:20:00 -6.504094 2.165690 BFGS: 25 22:20:00 -6.741344 2.206778 BFGS: 26 22:20:00 -6.546323 2.183761 BFGS: 27 22:20:00 -6.754102 2.209454 BFGS: 28 22:20:00 -6.643376 2.214782 BFGS: 29 22:20:00 -6.873455 2.272771 BFGS: 30 22:20:00 -6.662333 2.240672 BFGS: 31 22:20:00 -6.882809 2.266181 BFGS: 32 22:20:00 -6.788039 2.276654 BFGS: 33 22:20:00 -7.020365 2.342158 BFGS: 34 22:20:00 -6.830762 2.320055 BFGS: 35 22:20:00 -7.049856 2.344367 BFGS: 36 22:20:00 -7.000829 2.352757 BFGS: 37 22:20:00 -7.207036 2.449628 BFGS: 38 22:20:00 -7.174593 2.410652 BFGS: 39 22:20:00 -7.297990 2.478740 BFGS: 40 22:20:00 -7.367667 2.542819 BFGS: 41 22:20:00 -7.416218 2.568804 BFGS: 42 22:20:00 -7.463193 2.592468 BFGS: 43 22:20:00 -7.509672 2.615801 BFGS: 44 22:20:00 -7.558111 2.637704 BFGS: 45 22:20:00 -7.608343 2.656486 BFGS: 46 22:20:00 -7.660697 2.682337 BFGS: 47 22:20:00 -7.316477 2.555520 BFGS: 48 22:20:00 -7.466663 2.579893 BFGS: 49 22:20:00 -7.613656 2.608774 BFGS: 50 22:20:00 -7.743335 2.718116 BFGS: 51 22:20:00 -7.585551 2.672686 BFGS: 52 22:20:00 -7.793999 2.726769 BFGS: 53 22:20:00 -7.785329 2.727365 BFGS: 54 22:20:00 -7.827489 2.784774 BFGS: 55 22:20:00 -7.801539 2.679670 BFGS: 56 22:20:00 -7.851362 2.662834 BFGS: 57 22:20:00 -7.353786 2.690307 BFGS: 58 22:20:00 -7.639525 2.688307 BFGS: 59 22:20:00 -7.590368 2.679159 BFGS: 60 22:20:00 -7.850903 2.693647 BFGS: 61 22:20:00 -7.378459 2.684574 BFGS: 62 22:20:00 -7.658615 2.681460 BFGS: 63 22:20:00 -7.596354 2.680701 BFGS: 64 22:20:00 -7.852247 2.714776 BFGS: 65 22:20:00 -7.402434 2.679992 BFGS: 66 22:20:00 -7.685736 2.675561 BFGS: 67 22:20:00 -7.593839 2.679596 BFGS: 68 22:20:00 -7.849217 2.709739 BFGS: 69 22:20:00 -7.429793 2.676625 BFGS: 70 22:20:00 -7.711832 2.670959 BFGS: 71 22:20:00 -7.591240 2.677869 BFGS: 72 22:20:00 -7.846652 2.704256 BFGS: 73 22:20:00 -7.455877 2.673618 BFGS: 74 22:20:00 -7.736578 2.666835 BFGS: 75 22:20:00 -7.589119 2.675853 BFGS: 76 22:20:00 -7.844728 2.698997 BFGS: 77 22:20:00 -7.480564 2.670793 BFGS: 78 22:20:00 -7.760034 2.663000 BFGS: 79 22:20:00 -7.587518 2.673675 BFGS: 80 22:20:00 -7.843376 2.693997 BFGS: 81 22:20:00 -7.503950 2.668119 BFGS: 82 22:20:00 -7.782304 2.659413 BFGS: 83 22:20:00 -7.586385 2.671397 BFGS: 84 22:20:00 -7.842504 2.689210 BFGS: 85 22:20:00 -7.526140 2.665599 BFGS: 86 22:20:00 -7.803478 2.656086 BFGS: 87 22:20:00 -7.585648 2.669057 BFGS: 88 22:20:00 -7.842018 2.684588 BFGS: 89 22:20:00 -7.547221 2.663253 BFGS: 90 22:20:00 -7.823626 2.653068 BFGS: 91 22:20:00 -7.585222 2.666688 BFGS: 92 22:20:00 -7.841829 2.680094 BFGS: 93 22:20:00 -7.567256 2.661116 BFGS: 94 22:20:00 -7.842794 2.650454 BFGS: 95 22:20:00 -7.585006 2.664333 BFGS: 96 22:20:00 -7.841842 2.675714 BFGS: 97 22:20:00 -7.586279 2.659247 BFGS: 98 22:20:00 -7.860960 2.648453 BFGS: 99 22:20:00 -7.584805 2.662108 BFGS: 100 22:20:00 -7.841932 2.671496 BFGS: 101 22:20:00 -7.603962 2.658145 BFGS: 102 22:20:00 -7.878449 2.646514 BFGS: 103 22:20:00 -7.585801 2.659682 BFGS: 104 22:20:00 -7.842488 2.667908 BFGS: 105 22:20:00 -7.622290 2.655599 BFGS: 106 22:20:00 -7.896471 2.642239 BFGS: 107 22:20:00 -7.587220 2.656968 BFGS: 108 22:20:00 -7.843537 2.664818 BFGS: 109 22:20:00 -7.641007 2.652019 BFGS: 110 22:20:00 -7.915582 2.633042 BFGS: 111 22:20:00 -7.591156 2.654223 BFGS: 112 22:20:00 -7.846410 2.664513 BFGS: 113 22:20:00 -7.663259 2.643575 BFGS: 114 22:20:00 -7.936008 2.619436 BFGS: 115 22:20:00 -7.593032 2.650388 BFGS: 116 22:20:00 -7.849296 2.660881 BFGS: 117 22:20:00 -7.682227 2.637412 BFGS: 118 22:20:00 -7.953490 2.610463 BFGS: 119 22:20:00 -7.595560 2.646079 BFGS: 120 22:20:00 -7.852453 2.655820 BFGS: 121 22:20:00 -7.698922 2.632432 BFGS: 122 22:20:00 -7.968948 2.603961 BFGS: 123 22:20:00 -7.598484 2.641579 BFGS: 124 22:20:00 -7.855700 2.650087 BFGS: 125 22:20:00 -7.713871 2.628301 BFGS: 126 22:20:00 -7.982860 2.599230 BFGS: 127 22:20:00 -7.601486 2.637078 BFGS: 128 22:20:00 -7.858775 2.644099 BFGS: 129 22:20:00 -7.727435 2.624902 BFGS: 130 22:20:00 -7.995531 2.596076 BFGS: 131 22:20:00 -7.604234 2.632754 BFGS: 132 22:20:00 -7.861428 2.638157 BFGS: 133 22:20:00 -7.739831 2.622242 BFGS: 134 22:20:00 -8.007109 2.594649 BFGS: 135 22:20:00 -7.606364 2.628859 BFGS: 136 22:20:00 -7.863419 2.632617 BFGS: 137 22:20:00 -7.751101 2.620456 BFGS: 138 22:20:00 -8.017376 2.595448 BFGS: 139 22:20:00 -7.607090 2.626377 BFGS: 140 22:20:00 -7.864474 2.628885 BFGS: 141 22:20:00 -7.760384 2.620503 BFGS: 142 22:20:00 -8.026563 2.597609 BFGS: 143 22:20:00 -7.608621 2.623912 BFGS: 144 22:20:00 -7.865377 2.624958 BFGS: 145 22:20:00 -7.770017 2.619941 BFGS: 146 22:20:00 -8.036140 2.600808 BFGS: 147 22:20:00 -7.610009 2.620882 BFGS: 148 22:20:00 -7.866092 2.620430 BFGS: 149 22:20:00 -7.780258 2.618869 BFGS: 150 22:20:00 -8.046467 2.606272 BFGS: 151 22:20:00 -7.611902 2.616582 BFGS: 152 22:20:00 -7.867048 2.614407 BFGS: 153 22:20:00 -7.792124 2.617013 BFGS: 154 22:20:00 -8.056041 2.612609 BFGS: 155 22:20:00 -7.609462 2.617242 BFGS: 156 22:20:00 -7.868254 2.615159 BFGS: 157 22:20:00 -7.800708 2.619221 BFGS: 158 22:20:00 -8.064467 2.617628 BFGS: 159 22:20:00 -7.612369 2.619080 BFGS: 160 22:20:00 -7.871239 2.616481 BFGS: 161 22:20:00 -7.808344 2.621082 BFGS: 162 22:20:00 -8.071940 2.621181 BFGS: 163 22:20:00 -7.614649 2.620954 BFGS: 164 22:20:00 -7.873637 2.617965 BFGS: 165 22:20:00 -7.815141 2.622683 BFGS: 166 22:20:00 -8.078616 2.623093 BFGS: 167 22:20:00 -7.616391 2.622882 BFGS: 168 22:20:00 -7.875442 2.619615 BFGS: 169 22:20:00 -7.819935 2.623961 BFGS: 170 22:20:00 -8.089051 2.688409 BFGS: 171 22:20:00 -7.630022 2.601278 BFGS: 172 22:20:00 -7.885776 2.590031 BFGS: 173 22:20:00 -7.836965 2.621969 BFGS: 174 22:20:00 -8.097858 2.829880 BFGS: 175 22:20:00 -7.631341 2.598840 BFGS: 176 22:20:00 -7.909132 2.583011 BFGS: 177 22:20:00 -7.824832 2.618780 BFGS: 178 22:20:00 -8.085149 2.733508 BFGS: 179 22:20:00 -7.654977 2.592010 BFGS: 180 22:20:00 -7.918064 2.574531 BFGS: 181 22:20:00 -7.825366 2.615321 BFGS: 182 22:20:00 -8.084237 2.727563 BFGS: 183 22:20:00 -7.663471 2.587263 BFGS: 184 22:20:00 -7.926212 2.568289 BFGS: 185 22:20:00 -7.824664 2.611639 BFGS: 186 22:20:00 -8.082646 2.714807 BFGS: 187 22:20:00 -7.671434 2.583336 BFGS: 188 22:20:00 -7.933100 2.563378 BFGS: 189 22:20:00 -7.823850 2.607886 BFGS: 190 22:20:00 -8.081193 2.701596 BFGS: 191 22:20:00 -7.678240 2.580024 BFGS: 192 22:20:00 -7.938855 2.559438 BFGS: 193 22:20:00 -7.823128 2.604143 BFGS: 194 22:20:00 -8.079970 2.688960 BFGS: 195 22:20:00 -7.683973 2.577195 BFGS: 196 22:20:00 -7.943660 2.556254 BFGS: 197 22:20:00 -7.822532 2.600460 BFGS: 198 22:20:00 -8.078960 2.677067 BFGS: 199 22:20:00 -7.688799 2.574755 BFGS: 200 22:20:00 -7.947678 2.553676 BFGS: 201 22:20:00 -7.822057 2.596867 BFGS: 202 22:20:00 -8.078129 2.665913 BFGS: 203 22:20:00 -7.692868 2.572632 BFGS: 204 22:20:00 -7.951046 2.551590 BFGS: 205 22:20:00 -7.821688 2.593384 BFGS: 206 22:20:00 -8.077444 2.655455 BFGS: 207 22:20:00 -7.696310 2.570770 BFGS: 208 22:20:00 -7.953875 2.549906 BFGS: 209 22:20:00 -7.821408 2.590021 BFGS: 210 22:20:00 -8.076878 2.645648 BFGS: 211 22:20:00 -7.699229 2.569125 BFGS: 212 22:20:00 -7.956257 2.548552 BFGS: 213 22:20:00 -7.821202 2.586786 BFGS: 214 22:20:00 -8.076409 2.636445 BFGS: 215 22:20:00 -7.701713 2.567660 BFGS: 216 22:20:00 -7.958267 2.547470 BFGS: 217 22:20:00 -7.821054 2.583681 BFGS: 218 22:20:00 -8.076018 2.627806 BFGS: 219 22:20:00 -7.703835 2.566345 BFGS: 220 22:20:00 -7.959968 2.546609 BFGS: 221 22:20:00 -7.820953 2.580706 BFGS: 222 22:20:00 -8.075689 2.619693 BFGS: 223 22:20:00 -7.705654 2.565157 BFGS: 224 22:20:00 -7.961414 2.545929 BFGS: 225 22:20:00 -7.820889 2.577860 BFGS: 226 22:20:00 -8.075410 2.612075 BFGS: 227 22:20:00 -7.707227 2.563359 BFGS: 228 22:20:00 -7.962617 2.545398 BFGS: 229 22:20:00 -7.820882 2.575149 BFGS: 230 22:20:00 -8.075203 2.604943 BFGS: 231 22:20:00 -7.708563 2.561686 BFGS: 232 22:20:00 -7.963613 2.545001 BFGS: 233 22:20:00 -7.820924 2.572570 BFGS: 234 22:20:00 -8.075057 2.598255 BFGS: 235 22:20:00 -7.709696 2.560159 BFGS: 236 22:20:00 -7.964432 2.544723 BFGS: 237 22:20:00 -7.821005 2.570122 BFGS: 238 22:20:00 -8.074962 2.591980 BFGS: 239 22:20:00 -7.710654 2.558769 BFGS: 240 22:20:00 -7.965101 2.544545 BFGS: 241 22:20:00 -7.821117 2.567802 BFGS: 242 22:20:00 -8.074910 2.586098 BFGS: 243 22:20:00 -7.711462 2.557507 BFGS: 244 22:20:00 -7.965645 2.544450 BFGS: 245 22:20:00 -7.821254 2.565254 BFGS: 246 22:20:00 -8.074880 2.580588 BFGS: 247 22:20:00 -7.712154 2.556365 BFGS: 248 22:20:00 -7.966098 2.544422 BFGS: 249 22:20:00 -7.821399 2.562783 BFGS: 250 22:20:00 -8.074862 2.575438 BFGS: 251 22:20:00 -7.712751 2.555334 BFGS: 252 22:20:00 -7.966479 2.544446 BFGS: 253 22:20:00 -7.821542 2.560487 BFGS: 254 22:20:00 -8.074851 2.570641 BFGS: 255 22:20:01 -7.713271 2.554404 BFGS: 256 22:20:01 -7.966803 2.544507 BFGS: 257 22:20:01 -7.821678 2.558362 BFGS: 258 22:20:01 -8.074841 2.566192 BFGS: 259 22:20:01 -7.713726 2.553564 BFGS: 260 22:20:01 -7.967084 2.544591 BFGS: 261 22:20:01 -7.821803 2.556401 BFGS: 262 22:20:01 -8.074829 2.562086 BFGS: 263 22:20:01 -7.714130 2.552805 BFGS: 264 22:20:01 -7.967331 2.544685 BFGS: 265 22:20:01 -7.821913 2.554597 BFGS: 266 22:20:01 -8.074811 2.558320 BFGS: 267 22:20:01 -7.714493 2.552115 BFGS: 268 22:20:01 -7.967553 2.544776 BFGS: 269 22:20:01 -7.822006 2.552944 BFGS: 270 22:20:01 -8.074784 2.554885 BFGS: 271 22:20:01 -7.714824 2.551485 BFGS: 272 22:20:01 -7.967758 2.544761 BFGS: 273 22:20:01 -7.822081 2.551431 BFGS: 274 22:20:01 -8.074752 2.551770 BFGS: 275 22:20:01 -7.715126 2.550904 BFGS: 276 22:20:01 -7.967949 2.544653 BFGS: 277 22:20:01 -7.822142 2.550047 BFGS: 278 22:20:01 -8.074714 2.548958 BFGS: 279 22:20:01 -7.715405 2.550362 BFGS: 280 22:20:01 -7.968127 2.544537 BFGS: 281 22:20:01 -7.822190 2.548782 BFGS: 282 22:20:01 -8.074670 2.546433 BFGS: 283 22:20:01 -7.715666 2.549850 BFGS: 284 22:20:01 -7.968298 2.544405 BFGS: 285 22:20:01 -7.822225 2.547628 BFGS: 286 22:20:01 -8.074618 2.544180 BFGS: 287 22:20:01 -7.715915 2.549362 BFGS: 288 22:20:01 -7.968464 2.544252 BFGS: 289 22:20:01 -7.822246 2.546575 BFGS: 290 22:20:01 -8.074557 2.542179 BFGS: 291 22:20:01 -7.716154 2.548893 BFGS: 292 22:20:01 -7.968628 2.544075 BFGS: 293 22:20:01 -7.822254 2.545614 BFGS: 294 22:20:01 -8.074488 2.540411 BFGS: 295 22:20:01 -7.716388 2.548440 BFGS: 296 22:20:01 -7.968792 2.543871 BFGS: 297 22:20:01 -7.822250 2.544738 BFGS: 298 22:20:01 -8.074411 2.538857 BFGS: 299 22:20:01 -7.716617 2.547998 BFGS: 300 22:20:01 -7.968956 2.543642 BFGS: 301 22:20:01 -7.822233 2.543939 BFGS: 302 22:20:01 -8.074325 2.537498 BFGS: 303 22:20:01 -7.716843 2.547568 BFGS: 304 22:20:01 -7.969122 2.543389 BFGS: 305 22:20:01 -7.822204 2.543210 BFGS: 306 22:20:01 -8.074231 2.536313 BFGS: 307 22:20:01 -7.717068 2.547147 BFGS: 308 22:20:01 -7.969289 2.543114 BFGS: 309 22:20:01 -7.822165 2.542545 BFGS: 310 22:20:01 -8.074131 2.535286 BFGS: 311 22:20:01 -7.717291 2.546735 BFGS: 312 22:20:01 -7.969458 2.542819 BFGS: 313 22:20:01 -7.822117 2.541937 BFGS: 314 22:20:01 -8.074024 2.534398 BFGS: 315 22:20:01 -7.717514 2.546332 BFGS: 316 22:20:01 -7.969629 2.542508 BFGS: 317 22:20:01 -7.822060 2.541381 BFGS: 318 22:20:01 -8.073911 2.533634 BFGS: 319 22:20:01 -7.717735 2.545938 BFGS: 320 22:20:01 -7.969801 2.542184 BFGS: 321 22:20:01 -7.821995 2.540872 BFGS: 322 22:20:01 -8.073794 2.532980 BFGS: 323 22:20:01 -7.717955 2.545554 BFGS: 324 22:20:01 -7.969975 2.541849 BFGS: 325 22:20:01 -7.821923 2.540405 BFGS: 326 22:20:01 -8.073673 2.532423 BFGS: 327 22:20:01 -7.718174 2.545178 BFGS: 328 22:20:01 -7.970149 2.541508 BFGS: 329 22:20:01 -7.821846 2.539977 BFGS: 330 22:20:01 -8.073548 2.531949 BFGS: 331 22:20:01 -7.718391 2.544813 BFGS: 332 22:20:01 -7.970323 2.541161 BFGS: 333 22:20:01 -7.821763 2.539584 BFGS: 334 22:20:01 -8.073420 2.531550 BFGS: 335 22:20:01 -7.718608 2.544457 BFGS: 336 22:20:01 -7.970498 2.540812 BFGS: 337 22:20:01 -7.821675 2.539221 BFGS: 338 22:20:01 -8.073290 2.531214 BFGS: 339 22:20:01 -7.718822 2.544112 BFGS: 340 22:20:01 -7.970673 2.540463 BFGS: 341 22:20:01 -7.821584 2.538887 BFGS: 342 22:20:01 -8.073158 2.530933 BFGS: 343 22:20:01 -7.719034 2.543777 BFGS: 344 22:20:01 -7.970847 2.540116 BFGS: 345 22:20:01 -7.821489 2.538578 BFGS: 346 22:20:01 -8.073024 2.530700 BFGS: 347 22:20:01 -7.719245 2.543453 BFGS: 348 22:20:01 -7.971022 2.539772 BFGS: 349 22:20:01 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22:20:39 -7.742454 2.501706 BFGS: 9702 22:20:39 -7.989284 2.498551 BFGS: 9703 22:20:39 -7.812849 2.501927 BFGS: 9704 22:20:39 -8.059675 2.497838 BFGS: 9705 22:20:39 -7.742458 2.501697 BFGS: 9706 22:20:39 -7.989287 2.498543 BFGS: 9707 22:20:39 -7.812849 2.501918 BFGS: 9708 22:20:39 -8.059673 2.497830 BFGS: 9709 22:20:39 -7.742461 2.501689 BFGS: 9710 22:20:39 -7.989289 2.498534 BFGS: 9711 22:20:39 -7.812848 2.501910 BFGS: 9712 22:20:39 -8.059672 2.497822 BFGS: 9713 22:20:39 -7.742465 2.501680 BFGS: 9714 22:20:39 -7.989292 2.498526 BFGS: 9715 22:20:39 -7.812848 2.501901 BFGS: 9716 22:20:39 -8.059670 2.497813 BFGS: 9717 22:20:39 -7.742469 2.501671 BFGS: 9718 22:20:39 -7.989294 2.498518 BFGS: 9719 22:20:39 -7.812847 2.501893 BFGS: 9720 22:20:39 -8.059669 2.497805 BFGS: 9721 22:20:39 -7.742473 2.501663 BFGS: 9722 22:20:39 -7.989297 2.498509 BFGS: 9723 22:20:39 -7.812847 2.501884 BFGS: 9724 22:20:39 -8.059667 2.497797 BFGS: 9725 22:20:39 -7.742476 2.501654 BFGS: 9726 22:20:39 -7.989300 2.498501 BFGS: 9727 22:20:39 -7.812847 2.501876 BFGS: 9728 22:20:39 -8.059665 2.497788 BFGS: 9729 22:20:39 -7.742480 2.501646 BFGS: 9730 22:20:39 -7.989302 2.498493 BFGS: 9731 22:20:39 -7.812846 2.501868 BFGS: 9732 22:20:39 -8.059664 2.497780 BFGS: 9733 22:20:39 -7.742484 2.501637 BFGS: 9734 22:20:39 -7.989305 2.498484 BFGS: 9735 22:20:39 -7.812846 2.501859 BFGS: 9736 22:20:39 -8.059662 2.497772 BFGS: 9737 22:20:39 -7.742488 2.501629 BFGS: 9738 22:20:39 -7.989308 2.498476 BFGS: 9739 22:20:39 -7.812845 2.501851 BFGS: 9740 22:20:39 -8.059661 2.497764 BFGS: 9741 22:20:39 -7.742492 2.501620 BFGS: 9742 22:20:39 -7.989310 2.498467 BFGS: 9743 22:20:39 -7.812845 2.501842 BFGS: 9744 22:20:39 -8.059659 2.497755 BFGS: 9745 22:20:39 -7.742495 2.501612 BFGS: 9746 22:20:39 -7.989313 2.498459 BFGS: 9747 22:20:39 -7.812845 2.501834 BFGS: 9748 22:20:39 -8.059658 2.497747 BFGS: 9749 22:20:39 -7.742499 2.501603 BFGS: 9750 22:20:39 -7.989316 2.498451 BFGS: 9751 22:20:39 -7.812844 2.501825 BFGS: 9752 22:20:39 -8.059656 2.497739 BFGS: 9753 22:20:39 -7.742503 2.501594 BFGS: 9754 22:20:39 -7.989318 2.498442 BFGS: 9755 22:20:39 -7.812844 2.501817 BFGS: 9756 22:20:39 -8.059655 2.497730 BFGS: 9757 22:20:39 -7.742507 2.501586 BFGS: 9758 22:20:39 -7.989321 2.498434 BFGS: 9759 22:20:39 -7.812843 2.501809 BFGS: 9760 22:20:39 -8.059653 2.497722 BFGS: 9761 22:20:39 -7.742511 2.501577 BFGS: 9762 22:20:39 -7.989324 2.498425 BFGS: 9763 22:20:39 -7.812843 2.501800 BFGS: 9764 22:20:39 -8.059652 2.497714 BFGS: 9765 22:20:39 -7.742514 2.501569 BFGS: 9766 22:20:39 -7.989326 2.498417 BFGS: 9767 22:20:39 -7.812843 2.501792 BFGS: 9768 22:20:39 -8.059650 2.497706 BFGS: 9769 22:20:39 -7.742518 2.501560 BFGS: 9770 22:20:39 -7.989329 2.498409 BFGS: 9771 22:20:39 -7.812842 2.501783 BFGS: 9772 22:20:39 -8.059648 2.497697 BFGS: 9773 22:20:39 -7.742522 2.501552 BFGS: 9774 22:20:39 -7.989332 2.498400 BFGS: 9775 22:20:39 -7.812842 2.501775 BFGS: 9776 22:20:39 -8.059647 2.497689 BFGS: 9777 22:20:39 -7.742526 2.501543 BFGS: 9778 22:20:39 -7.989334 2.498392 BFGS: 9779 22:20:39 -7.812841 2.501766 BFGS: 9780 22:20:39 -8.059645 2.497681 BFGS: 9781 22:20:39 -7.742530 2.501535 BFGS: 9782 22:20:39 -7.989337 2.498384 BFGS: 9783 22:20:39 -7.812841 2.501758 BFGS: 9784 22:20:39 -8.059644 2.497673 BFGS: 9785 22:20:39 -7.742533 2.501526 BFGS: 9786 22:20:39 -7.989340 2.498375 BFGS: 9787 22:20:39 -7.812840 2.501750 BFGS: 9788 22:20:39 -8.059642 2.497664 BFGS: 9789 22:20:39 -7.742537 2.501518 BFGS: 9790 22:20:39 -7.989342 2.498367 BFGS: 9791 22:20:39 -7.812840 2.501741 BFGS: 9792 22:20:39 -8.059640 2.497656 BFGS: 9793 22:20:39 -7.742541 2.501509 BFGS: 9794 22:20:39 -7.989345 2.498358 BFGS: 9795 22:20:39 -7.812839 2.501733 BFGS: 9796 22:20:39 -8.059639 2.497648 BFGS: 9797 22:20:39 -7.742545 2.501501 BFGS: 9798 22:20:39 -7.989348 2.498350 BFGS: 9799 22:20:39 -7.812839 2.501724 BFGS: 9800 22:20:39 -8.059637 2.497640 BFGS: 9801 22:20:39 -7.742549 2.501492 BFGS: 9802 22:20:39 -7.989351 2.498342 BFGS: 9803 22:20:39 -7.812839 2.501716 BFGS: 9804 22:20:39 -8.059636 2.497631 BFGS: 9805 22:20:39 -7.742553 2.501484 BFGS: 9806 22:20:39 -7.989353 2.498333 BFGS: 9807 22:20:39 -7.812838 2.501708 BFGS: 9808 22:20:39 -8.059634 2.497623 BFGS: 9809 22:20:39 -7.742557 2.501475 BFGS: 9810 22:20:39 -7.989356 2.498325 BFGS: 9811 22:20:39 -7.812838 2.501699 BFGS: 9812 22:20:39 -8.059632 2.497615 BFGS: 9813 22:20:39 -7.742560 2.501467 BFGS: 9814 22:20:39 -7.989359 2.498317 BFGS: 9815 22:20:39 -7.812837 2.501691 BFGS: 9816 22:20:39 -8.059631 2.497607 BFGS: 9817 22:20:39 -7.742564 2.501458 BFGS: 9818 22:20:39 -7.989361 2.498308 BFGS: 9819 22:20:39 -7.812837 2.501682 BFGS: 9820 22:20:39 -8.059629 2.497598 BFGS: 9821 22:20:39 -7.742568 2.501449 BFGS: 9822 22:20:39 -7.989364 2.498300 BFGS: 9823 22:20:39 -7.812836 2.501674 BFGS: 9824 22:20:39 -8.059628 2.497590 BFGS: 9825 22:20:39 -7.742572 2.501441 BFGS: 9826 22:20:39 -7.989367 2.498292 BFGS: 9827 22:20:39 -7.812836 2.501666 BFGS: 9828 22:20:39 -8.059626 2.497582 BFGS: 9829 22:20:39 -7.742576 2.501432 BFGS: 9830 22:20:39 -7.989370 2.498283 BFGS: 9831 22:20:39 -7.812835 2.501657 BFGS: 9832 22:20:39 -8.059624 2.497574 BFGS: 9833 22:20:39 -7.742580 2.501424 BFGS: 9834 22:20:39 -7.989372 2.498275 BFGS: 9835 22:20:39 -7.812835 2.501649 BFGS: 9836 22:20:39 -8.059623 2.497565 BFGS: 9837 22:20:39 -7.742584 2.501415 BFGS: 9838 22:20:39 -7.989375 2.498267 BFGS: 9839 22:20:39 -7.812834 2.501641 BFGS: 9840 22:20:39 -8.059621 2.497557 BFGS: 9841 22:20:39 -7.742588 2.501407 BFGS: 9842 22:20:39 -7.989378 2.498258 BFGS: 9843 22:20:39 -7.812834 2.501632 BFGS: 9844 22:20:39 -8.059619 2.497549 BFGS: 9845 22:20:39 -7.742591 2.501398 BFGS: 9846 22:20:39 -7.989381 2.498250 BFGS: 9847 22:20:39 -7.812833 2.501624 BFGS: 9848 22:20:39 -8.059618 2.497541 BFGS: 9849 22:20:39 -7.742595 2.501390 BFGS: 9850 22:20:39 -7.989383 2.498242 BFGS: 9851 22:20:39 -7.812833 2.501615 BFGS: 9852 22:20:39 -8.059616 2.497532 BFGS: 9853 22:20:39 -7.742599 2.501381 BFGS: 9854 22:20:39 -7.989386 2.498233 BFGS: 9855 22:20:39 -7.812832 2.501607 BFGS: 9856 22:20:39 -8.059614 2.497524 BFGS: 9857 22:20:39 -7.742603 2.501373 BFGS: 9858 22:20:39 -7.989389 2.498225 BFGS: 9859 22:20:39 -7.812832 2.501599 BFGS: 9860 22:20:39 -8.059613 2.497516 BFGS: 9861 22:20:39 -7.742607 2.501364 BFGS: 9862 22:20:39 -7.989392 2.498217 BFGS: 9863 22:20:39 -7.812831 2.501590 BFGS: 9864 22:20:39 -8.059611 2.497508 BFGS: 9865 22:20:39 -7.742611 2.501356 BFGS: 9866 22:20:39 -7.989394 2.498208 BFGS: 9867 22:20:39 -7.812831 2.501582 BFGS: 9868 22:20:39 -8.059609 2.497500 BFGS: 9869 22:20:39 -7.742615 2.501347 BFGS: 9870 22:20:39 -7.989397 2.498200 BFGS: 9871 22:20:39 -7.812830 2.501574 BFGS: 9872 22:20:39 -8.059608 2.497491 BFGS: 9873 22:20:39 -7.742619 2.501339 BFGS: 9874 22:20:39 -7.989400 2.498192 BFGS: 9875 22:20:39 -7.812830 2.501565 BFGS: 9876 22:20:39 -8.059606 2.497483 BFGS: 9877 22:20:39 -7.742623 2.501331 BFGS: 9878 22:20:39 -7.989403 2.498183 BFGS: 9879 22:20:39 -7.812829 2.501557 BFGS: 9880 22:20:39 -8.059604 2.497475 BFGS: 9881 22:20:39 -7.742626 2.501322 BFGS: 9882 22:20:39 -7.989406 2.498175 BFGS: 9883 22:20:39 -7.812828 2.501548 BFGS: 9884 22:20:39 -8.059603 2.497467 BFGS: 9885 22:20:39 -7.742630 2.501314 BFGS: 9886 22:20:39 -7.989408 2.498167 BFGS: 9887 22:20:39 -7.812828 2.501540 BFGS: 9888 22:20:39 -8.059601 2.497458 BFGS: 9889 22:20:39 -7.742634 2.501305 BFGS: 9890 22:20:39 -7.989411 2.498158 BFGS: 9891 22:20:39 -7.812827 2.501532 BFGS: 9892 22:20:39 -8.059599 2.497450 BFGS: 9893 22:20:39 -7.742638 2.501297 BFGS: 9894 22:20:39 -7.989414 2.498150 BFGS: 9895 22:20:39 -7.812827 2.501523 BFGS: 9896 22:20:39 -8.059598 2.497442 BFGS: 9897 22:20:39 -7.742642 2.501288 BFGS: 9898 22:20:39 -7.989417 2.498142 BFGS: 9899 22:20:39 -7.812826 2.501515 BFGS: 9900 22:20:39 -8.059596 2.497434 BFGS: 9901 22:20:39 -7.742646 2.501280 BFGS: 9902 22:20:39 -7.989420 2.498133 BFGS: 9903 22:20:39 -7.812826 2.501507 BFGS: 9904 22:20:39 -8.059594 2.497426 BFGS: 9905 22:20:39 -7.742650 2.501271 BFGS: 9906 22:20:39 -7.989422 2.498125 BFGS: 9907 22:20:39 -7.812825 2.501498 BFGS: 9908 22:20:39 -8.059593 2.497417 BFGS: 9909 22:20:39 -7.742654 2.501263 BFGS: 9910 22:20:39 -7.989425 2.498117 BFGS: 9911 22:20:39 -7.812825 2.501490 BFGS: 9912 22:20:39 -8.059591 2.497409 BFGS: 9913 22:20:39 -7.742658 2.501254 BFGS: 9914 22:20:39 -7.989428 2.498108 BFGS: 9915 22:20:39 -7.812824 2.501482 BFGS: 9916 22:20:39 -8.059589 2.497401 BFGS: 9917 22:20:39 -7.742662 2.501246 BFGS: 9918 22:20:39 -7.989431 2.498100 BFGS: 9919 22:20:39 -7.812823 2.501473 BFGS: 9920 22:20:39 -8.059587 2.497393 BFGS: 9921 22:20:39 -7.742666 2.501237 BFGS: 9922 22:20:39 -7.989434 2.498092 BFGS: 9923 22:20:39 -7.812823 2.501465 BFGS: 9924 22:20:39 -8.059586 2.497385 BFGS: 9925 22:20:39 -7.742670 2.501229 BFGS: 9926 22:20:39 -7.989436 2.498083 BFGS: 9927 22:20:39 -7.812822 2.501457 BFGS: 9928 22:20:39 -8.059584 2.497376 BFGS: 9929 22:20:39 -7.742674 2.501220 BFGS: 9930 22:20:39 -7.989439 2.498075 BFGS: 9931 22:20:39 -7.812822 2.501448 BFGS: 9932 22:20:39 -8.059582 2.497368 BFGS: 9933 22:20:39 -7.742678 2.501212 BFGS: 9934 22:20:39 -7.989442 2.498067 BFGS: 9935 22:20:39 -7.812821 2.501440 BFGS: 9936 22:20:39 -8.059581 2.497360 BFGS: 9937 22:20:39 -7.742682 2.501203 BFGS: 9938 22:20:39 -7.989445 2.498059 BFGS: 9939 22:20:39 -7.812820 2.501432 BFGS: 9940 22:20:39 -8.059579 2.497352 BFGS: 9941 22:20:39 -7.742686 2.501195 BFGS: 9942 22:20:39 -7.989448 2.498050 BFGS: 9943 22:20:39 -7.812820 2.501423 BFGS: 9944 22:20:39 -8.059577 2.497344 BFGS: 9945 22:20:39 -7.742690 2.501187 BFGS: 9946 22:20:39 -7.989451 2.498042 BFGS: 9947 22:20:39 -7.812819 2.501415 BFGS: 9948 22:20:39 -8.059575 2.497336 BFGS: 9949 22:20:39 -7.742694 2.501178 BFGS: 9950 22:20:39 -7.989453 2.498034 BFGS: 9951 22:20:39 -7.812819 2.501407 BFGS: 9952 22:20:39 -8.059574 2.497327 BFGS: 9953 22:20:39 -7.742698 2.501170 BFGS: 9954 22:20:39 -7.989456 2.498025 BFGS: 9955 22:20:39 -7.812818 2.501398 BFGS: 9956 22:20:39 -8.059572 2.497319 BFGS: 9957 22:20:39 -7.742702 2.501161 BFGS: 9958 22:20:39 -7.989459 2.498017 BFGS: 9959 22:20:39 -7.812817 2.501390 BFGS: 9960 22:20:40 -8.059570 2.497311 BFGS: 9961 22:20:40 -7.742706 2.501153 BFGS: 9962 22:20:40 -7.989462 2.498009 BFGS: 9963 22:20:40 -7.812817 2.501382 BFGS: 9964 22:20:40 -8.059568 2.497303 BFGS: 9965 22:20:40 -7.742709 2.501144 BFGS: 9966 22:20:40 -7.989465 2.498001 BFGS: 9967 22:20:40 -7.812816 2.501373 BFGS: 9968 22:20:40 -8.059567 2.497295 BFGS: 9969 22:20:40 -7.742713 2.501136 BFGS: 9970 22:20:40 -7.989468 2.497992 BFGS: 9971 22:20:40 -7.812816 2.501365 BFGS: 9972 22:20:40 -8.059565 2.497286 BFGS: 9973 22:20:40 -7.742717 2.501127 BFGS: 9974 22:20:40 -7.989471 2.497984 BFGS: 9975 22:20:40 -7.812815 2.501357 BFGS: 9976 22:20:40 -8.059563 2.497278 BFGS: 9977 22:20:40 -7.742721 2.501119 BFGS: 9978 22:20:40 -7.989473 2.497976 BFGS: 9979 22:20:40 -7.812814 2.501348 BFGS: 9980 22:20:40 -8.059561 2.497270 BFGS: 9981 22:20:40 -7.742725 2.501111 BFGS: 9982 22:20:40 -7.989476 2.497967 BFGS: 9983 22:20:40 -7.812814 2.501340 BFGS: 9984 22:20:40 -8.059560 2.497262 BFGS: 9985 22:20:40 -7.742729 2.501102 BFGS: 9986 22:20:40 -7.989479 2.497959 BFGS: 9987 22:20:40 -7.812813 2.501332 BFGS: 9988 22:20:40 -8.059558 2.497254 BFGS: 9989 22:20:40 -7.742733 2.501094 BFGS: 9990 22:20:40 -7.989482 2.497951 BFGS: 9991 22:20:40 -7.812812 2.501323 BFGS: 9992 22:20:40 -8.059556 2.497246 BFGS: 9993 22:20:40 -7.742737 2.501085 BFGS: 9994 22:20:40 -7.989485 2.497943 BFGS: 9995 22:20:40 -7.812812 2.501315 BFGS: 9996 22:20:40 -8.059554 2.497237 BFGS: 9997 22:20:40 -7.742741 2.501077 BFGS: 9998 22:20:40 -7.989488 2.497934 BFGS: 9999 22:20:40 -7.812811 2.501307 BFGS: 10000 22:20:40 -8.059552 2.497229 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8377092057267643 eV/Angstrom Maximum stress component: 0.0003084164963954315 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.98147415e-01 7.29589123e-34 9.97790252e-01] [1.85258514e-03 0.00000000e+00 2.20974753e-03] [4.98147415e-01 5.00000000e-01 9.97790252e-01] [5.01852585e-01 5.00000000e-01 2.20974753e-03]] cellpar = Cell([[9.50491746231206, 2.523729908591628e-17, -0.025157532726130413], [1.3763552832619742e-17, 5.535217323300857, -1.5978555423376398e-17], [-6.106955799013847, -3.268613225764685e-17, 4.706041962517304]]) forces = [[ 7.32436523e-01 -4.51616537e-18 1.83770921e+00] [-7.32436523e-01 4.51616537e-18 -1.83770921e+00] [ 7.32436523e-01 -4.51616537e-18 1.83770921e+00] [-7.32436523e-01 4.51616537e-18 -1.83770921e+00]] stress = [-4.37645202e-05 -3.14568291e-05 3.08416496e-04 -7.21137784e-21 1.23168101e-04 1.24596471e-22] energy per atom = -2.0148880942645917 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 22:20:41 7.079020 2.683637 BFGS: 1 22:20:41 6.822462 2.508465 BFGS: 2 22:20:41 6.505134 2.302704 BFGS: 3 22:20:41 6.205130 2.168403 BFGS: 4 22:20:41 5.919908 2.075255 BFGS: 5 22:20:41 5.652565 1.985371 BFGS: 6 22:20:41 5.400849 1.897900 BFGS: 7 22:20:41 5.162108 1.811370 BFGS: 8 22:20:41 4.933842 1.726311 BFGS: 9 22:20:41 4.713422 1.643674 BFGS: 10 22:20:41 4.496829 1.580355 BFGS: 11 22:20:41 4.277980 1.534436 BFGS: 12 22:20:41 4.016449 1.524927 BFGS: 13 22:20:41 3.686008 1.577453 BFGS: 14 22:20:41 3.299879 1.655912 BFGS: 15 22:20:41 2.853576 1.742924 BFGS: 16 22:20:41 2.344027 1.824920 BFGS: 17 22:20:41 1.805842 1.888747 BFGS: 18 22:20:41 1.262166 1.931538 BFGS: 19 22:20:41 0.200962 3.196514 BFGS: 20 22:20:41 -0.681183 4.531131 BFGS: 21 22:20:41 -1.917383 4.378040 BFGS: 22 22:20:41 -2.849753 4.068540 BFGS: 23 22:20:41 -3.583773 3.738699 BFGS: 24 22:20:41 -4.245254 3.420013 BFGS: 25 22:20:41 -4.844888 3.115839 BFGS: 26 22:20:41 -5.049220 2.777161 BFGS: 27 22:20:41 -5.331664 2.775118 BFGS: 28 22:20:41 -5.604164 2.767545 BFGS: 29 22:20:41 -5.867647 2.748942 BFGS: 30 22:20:41 -6.121734 2.726145 BFGS: 31 22:20:41 -6.310761 2.669646 BFGS: 32 22:20:41 -6.475657 2.761137 BFGS: 33 22:20:41 -6.625103 2.761961 BFGS: 34 22:20:41 -6.763488 2.786500 BFGS: 35 22:20:41 -6.892043 2.786568 BFGS: 36 22:20:41 -6.972131 2.801498 BFGS: 37 22:20:41 -7.057026 2.814133 BFGS: 38 22:20:41 -7.132197 2.854256 BFGS: 39 22:20:41 -7.198058 2.854970 BFGS: 40 22:20:41 -7.253585 2.873555 BFGS: 41 22:20:41 -7.293870 2.951887 BFGS: 42 22:20:41 -7.330376 2.975244 BFGS: 43 22:20:41 -7.363352 2.995539 BFGS: 44 22:20:41 -7.391308 3.008911 BFGS: 45 22:20:41 -7.419037 2.999673 BFGS: 46 22:20:41 -7.446385 3.015011 BFGS: 47 22:20:41 -7.476503 3.028731 BFGS: 48 22:20:41 -7.508477 3.048743 BFGS: 49 22:20:41 -7.542034 3.070480 BFGS: 50 22:20:41 -7.576881 3.092885 BFGS: 51 22:20:41 -7.612722 3.115614 BFGS: 52 22:20:41 -7.649260 3.138532 BFGS: 53 22:20:41 -7.686198 3.161585 BFGS: 54 22:20:41 -7.723240 3.184755 BFGS: 55 22:20:41 -7.760097 3.208027 BFGS: 56 22:20:41 -7.796510 3.231352 BFGS: 57 22:20:41 -7.832223 3.254692 BFGS: 58 22:20:41 -7.866980 3.278013 BFGS: 59 22:20:41 -7.900531 3.301285 BFGS: 60 22:20:41 -7.932627 3.324473 BFGS: 61 22:20:41 -7.963024 3.347536 BFGS: 62 22:20:41 -7.991485 3.370423 BFGS: 63 22:20:41 -8.017784 3.393064 BFGS: 64 22:20:41 -8.041706 3.415364 BFGS: 65 22:20:41 -8.063054 3.437175 BFGS: 66 22:20:41 -8.081661 3.458271 BFGS: 67 22:20:41 -8.097403 3.478260 BFGS: 68 22:20:41 -8.110238 3.496404 BFGS: 69 22:20:41 -8.120272 3.511088 BFGS: 70 22:20:41 -8.128104 3.516135 BFGS: 71 22:20:41 -8.135774 3.511114 BFGS: 72 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22:21:17 -7.872051 3.335943 BFGS: 9714 22:21:17 -7.756464 3.348164 BFGS: 9715 22:21:17 -8.091274 3.330295 BFGS: 9716 22:21:17 -7.537422 3.347812 BFGS: 9717 22:21:17 -7.871920 3.335868 BFGS: 9718 22:21:17 -7.756613 3.348083 BFGS: 9719 22:21:17 -8.091414 3.330214 BFGS: 9720 22:21:17 -7.537299 3.347733 BFGS: 9721 22:21:17 -7.871788 3.335793 BFGS: 9722 22:21:17 -7.756761 3.348002 BFGS: 9723 22:21:17 -8.091554 3.330132 BFGS: 9724 22:21:17 -7.537176 3.347655 BFGS: 9725 22:21:17 -7.871656 3.335718 BFGS: 9726 22:21:17 -7.756910 3.347921 BFGS: 9727 22:21:17 -8.091694 3.330051 BFGS: 9728 22:21:17 -7.537053 3.347576 BFGS: 9729 22:21:17 -7.871525 3.335643 BFGS: 9730 22:21:17 -7.757059 3.347840 BFGS: 9731 22:21:17 -8.091834 3.329969 BFGS: 9732 22:21:17 -7.536930 3.347497 BFGS: 9733 22:21:17 -7.871393 3.335568 BFGS: 9734 22:21:17 -7.757208 3.347759 BFGS: 9735 22:21:17 -8.091975 3.329888 BFGS: 9736 22:21:17 -7.536807 3.347419 BFGS: 9737 22:21:17 -7.871261 3.335493 BFGS: 9738 22:21:17 -7.757357 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22:21:17 -7.535940 3.346870 BFGS: 9765 22:21:17 -7.870332 3.334969 BFGS: 9766 22:21:17 -7.758404 3.347110 BFGS: 9767 22:21:17 -8.093103 3.329235 BFGS: 9768 22:21:17 -7.535816 3.346792 BFGS: 9769 22:21:17 -7.870199 3.334894 BFGS: 9770 22:21:17 -7.758554 3.347029 BFGS: 9771 22:21:17 -8.093244 3.329154 BFGS: 9772 22:21:17 -7.535691 3.346713 BFGS: 9773 22:21:17 -7.870066 3.334820 BFGS: 9774 22:21:17 -7.758705 3.346947 BFGS: 9775 22:21:17 -8.093386 3.329072 BFGS: 9776 22:21:17 -7.535567 3.346635 BFGS: 9777 22:21:17 -7.869933 3.334745 BFGS: 9778 22:21:17 -7.758855 3.346866 BFGS: 9779 22:21:17 -8.093528 3.328990 BFGS: 9780 22:21:17 -7.535442 3.346557 BFGS: 9781 22:21:17 -7.869799 3.334670 BFGS: 9782 22:21:17 -7.759006 3.346785 BFGS: 9783 22:21:17 -8.093670 3.328909 BFGS: 9784 22:21:17 -7.535317 3.346479 BFGS: 9785 22:21:17 -7.869665 3.334596 BFGS: 9786 22:21:17 -7.759156 3.346704 BFGS: 9787 22:21:17 -8.093812 3.328827 BFGS: 9788 22:21:17 -7.535192 3.346400 BFGS: 9789 22:21:17 -7.869532 3.334521 BFGS: 9790 22:21:17 -7.759307 3.346623 BFGS: 9791 22:21:17 -8.093954 3.328746 BFGS: 9792 22:21:17 -7.535067 3.346322 BFGS: 9793 22:21:17 -7.869398 3.334446 BFGS: 9794 22:21:17 -7.759458 3.346542 BFGS: 9795 22:21:17 -8.094097 3.328664 BFGS: 9796 22:21:17 -7.534942 3.346244 BFGS: 9797 22:21:17 -7.869264 3.334372 BFGS: 9798 22:21:17 -7.759609 3.346461 BFGS: 9799 22:21:17 -8.094239 3.328583 BFGS: 9800 22:21:17 -7.534817 3.346166 BFGS: 9801 22:21:17 -7.869130 3.334297 BFGS: 9802 22:21:17 -7.759760 3.346380 BFGS: 9803 22:21:17 -8.094382 3.328501 BFGS: 9804 22:21:17 -7.534691 3.346088 BFGS: 9805 22:21:17 -7.868995 3.334223 BFGS: 9806 22:21:17 -7.759912 3.346299 BFGS: 9807 22:21:17 -8.094524 3.328420 BFGS: 9808 22:21:17 -7.534566 3.346010 BFGS: 9809 22:21:17 -7.868861 3.334148 BFGS: 9810 22:21:17 -7.760063 3.346217 BFGS: 9811 22:21:17 -8.094667 3.328338 BFGS: 9812 22:21:17 -7.534440 3.345932 BFGS: 9813 22:21:17 -7.868726 3.334074 BFGS: 9814 22:21:17 -7.760215 3.346136 BFGS: 9815 22:21:17 -8.094810 3.328257 BFGS: 9816 22:21:17 -7.534314 3.345854 BFGS: 9817 22:21:17 -7.868592 3.334000 BFGS: 9818 22:21:17 -7.760366 3.346055 BFGS: 9819 22:21:17 -8.094953 3.328175 BFGS: 9820 22:21:17 -7.534188 3.345776 BFGS: 9821 22:21:17 -7.868457 3.333925 BFGS: 9822 22:21:17 -7.760518 3.345974 BFGS: 9823 22:21:17 -8.095097 3.328093 BFGS: 9824 22:21:17 -7.534062 3.345698 BFGS: 9825 22:21:17 -7.868322 3.333851 BFGS: 9826 22:21:17 -7.760670 3.345893 BFGS: 9827 22:21:17 -8.095240 3.328012 BFGS: 9828 22:21:17 -7.533936 3.345620 BFGS: 9829 22:21:17 -7.868187 3.333777 BFGS: 9830 22:21:17 -7.760822 3.345812 BFGS: 9831 22:21:17 -8.095384 3.327930 BFGS: 9832 22:21:17 -7.533810 3.345542 BFGS: 9833 22:21:17 -7.868052 3.333702 BFGS: 9834 22:21:17 -7.760974 3.345731 BFGS: 9835 22:21:17 -8.095527 3.327849 BFGS: 9836 22:21:17 -7.533683 3.345464 BFGS: 9837 22:21:17 -7.867917 3.333628 BFGS: 9838 22:21:17 -7.761127 3.345650 BFGS: 9839 22:21:17 -8.095671 3.327767 BFGS: 9840 22:21:17 -7.533557 3.345386 BFGS: 9841 22:21:17 -7.867781 3.333554 BFGS: 9842 22:21:17 -7.761279 3.345569 BFGS: 9843 22:21:17 -8.095815 3.327686 BFGS: 9844 22:21:17 -7.533430 3.345309 BFGS: 9845 22:21:17 -7.867646 3.333480 BFGS: 9846 22:21:17 -7.761432 3.345488 BFGS: 9847 22:21:17 -8.095959 3.327604 BFGS: 9848 22:21:17 -7.533303 3.345231 BFGS: 9849 22:21:17 -7.867510 3.333406 BFGS: 9850 22:21:17 -7.761584 3.345407 BFGS: 9851 22:21:17 -8.096103 3.327523 BFGS: 9852 22:21:17 -7.533176 3.345153 BFGS: 9853 22:21:17 -7.867374 3.333332 BFGS: 9854 22:21:17 -7.761737 3.345326 BFGS: 9855 22:21:17 -8.096247 3.327442 BFGS: 9856 22:21:17 -7.533049 3.345076 BFGS: 9857 22:21:17 -7.867239 3.333258 BFGS: 9858 22:21:17 -7.761890 3.345245 BFGS: 9859 22:21:17 -8.096391 3.327360 BFGS: 9860 22:21:18 -7.532922 3.344998 BFGS: 9861 22:21:18 -7.867103 3.333184 BFGS: 9862 22:21:18 -7.762043 3.345164 BFGS: 9863 22:21:18 -8.096536 3.327279 BFGS: 9864 22:21:18 -7.532795 3.344920 BFGS: 9865 22:21:18 -7.866967 3.333110 BFGS: 9866 22:21:18 -7.762196 3.345083 BFGS: 9867 22:21:18 -8.096680 3.327197 BFGS: 9868 22:21:18 -7.532667 3.344843 BFGS: 9869 22:21:18 -7.866830 3.333036 BFGS: 9870 22:21:18 -7.762349 3.345002 BFGS: 9871 22:21:18 -8.096825 3.327116 BFGS: 9872 22:21:18 -7.532540 3.344765 BFGS: 9873 22:21:18 -7.866694 3.332962 BFGS: 9874 22:21:18 -7.762503 3.344921 BFGS: 9875 22:21:18 -8.096970 3.327034 BFGS: 9876 22:21:18 -7.532412 3.344688 BFGS: 9877 22:21:18 -7.866558 3.332888 BFGS: 9878 22:21:18 -7.762656 3.344840 BFGS: 9879 22:21:18 -8.097115 3.326953 BFGS: 9880 22:21:18 -7.532285 3.344610 BFGS: 9881 22:21:18 -7.866421 3.332814 BFGS: 9882 22:21:18 -7.762810 3.344759 BFGS: 9883 22:21:18 -8.097260 3.326872 BFGS: 9884 22:21:18 -7.532157 3.344533 BFGS: 9885 22:21:18 -7.866285 3.332740 BFGS: 9886 22:21:18 -7.762963 3.344679 BFGS: 9887 22:21:18 -8.097405 3.326790 BFGS: 9888 22:21:18 -7.532029 3.344456 BFGS: 9889 22:21:18 -7.866148 3.332666 BFGS: 9890 22:21:18 -7.763117 3.344598 BFGS: 9891 22:21:18 -8.097550 3.326709 BFGS: 9892 22:21:18 -7.531901 3.344378 BFGS: 9893 22:21:18 -7.866011 3.332593 BFGS: 9894 22:21:18 -7.763271 3.344517 BFGS: 9895 22:21:18 -8.097695 3.326628 BFGS: 9896 22:21:18 -7.531773 3.344301 BFGS: 9897 22:21:18 -7.865874 3.332519 BFGS: 9898 22:21:18 -7.763425 3.344436 BFGS: 9899 22:21:18 -8.097841 3.326546 BFGS: 9900 22:21:18 -7.531644 3.344224 BFGS: 9901 22:21:18 -7.865737 3.332445 BFGS: 9902 22:21:18 -7.763579 3.344355 BFGS: 9903 22:21:18 -8.097986 3.326465 BFGS: 9904 22:21:18 -7.531516 3.344147 BFGS: 9905 22:21:18 -7.865600 3.332372 BFGS: 9906 22:21:18 -7.763734 3.344274 BFGS: 9907 22:21:18 -8.098132 3.326384 BFGS: 9908 22:21:18 -7.531388 3.344069 BFGS: 9909 22:21:18 -7.865462 3.332298 BFGS: 9910 22:21:18 -7.763888 3.344194 BFGS: 9911 22:21:18 -8.098278 3.326302 BFGS: 9912 22:21:18 -7.531259 3.343992 BFGS: 9913 22:21:18 -7.865325 3.332225 BFGS: 9914 22:21:18 -7.764042 3.344113 BFGS: 9915 22:21:18 -8.098423 3.326221 BFGS: 9916 22:21:18 -7.531130 3.343915 BFGS: 9917 22:21:18 -7.865187 3.332151 BFGS: 9918 22:21:18 -7.764197 3.344032 BFGS: 9919 22:21:18 -8.098569 3.326140 BFGS: 9920 22:21:18 -7.531001 3.343838 BFGS: 9921 22:21:18 -7.865050 3.332078 BFGS: 9922 22:21:18 -7.764352 3.343951 BFGS: 9923 22:21:18 -8.098716 3.326059 BFGS: 9924 22:21:18 -7.530873 3.343761 BFGS: 9925 22:21:18 -7.864912 3.332004 BFGS: 9926 22:21:18 -7.764506 3.343871 BFGS: 9927 22:21:18 -8.098862 3.325977 BFGS: 9928 22:21:18 -7.530744 3.343684 BFGS: 9929 22:21:18 -7.864774 3.331931 BFGS: 9930 22:21:18 -7.764661 3.343790 BFGS: 9931 22:21:18 -8.099008 3.325896 BFGS: 9932 22:21:18 -7.530614 3.343607 BFGS: 9933 22:21:18 -7.864636 3.331858 BFGS: 9934 22:21:18 -7.764816 3.343709 BFGS: 9935 22:21:18 -8.099154 3.325815 BFGS: 9936 22:21:18 -7.530485 3.343531 BFGS: 9937 22:21:18 -7.864498 3.331785 BFGS: 9938 22:21:18 -7.764971 3.343628 BFGS: 9939 22:21:18 -8.099301 3.325734 BFGS: 9940 22:21:18 -7.530356 3.343454 BFGS: 9941 22:21:18 -7.864360 3.331711 BFGS: 9942 22:21:18 -7.765127 3.343548 BFGS: 9943 22:21:18 -8.099447 3.325653 BFGS: 9944 22:21:18 -7.530226 3.343377 BFGS: 9945 22:21:18 -7.864222 3.331638 BFGS: 9946 22:21:18 -7.765282 3.343467 BFGS: 9947 22:21:18 -8.099594 3.325572 BFGS: 9948 22:21:18 -7.530097 3.343300 BFGS: 9949 22:21:18 -7.864084 3.331565 BFGS: 9950 22:21:18 -7.765437 3.343387 BFGS: 9951 22:21:18 -8.099741 3.325490 BFGS: 9952 22:21:18 -7.529967 3.343224 BFGS: 9953 22:21:18 -7.863945 3.331492 BFGS: 9954 22:21:18 -7.765593 3.343306 BFGS: 9955 22:21:18 -8.099888 3.325409 BFGS: 9956 22:21:18 -7.529838 3.343147 BFGS: 9957 22:21:18 -7.863807 3.331419 BFGS: 9958 22:21:18 -7.765748 3.343225 BFGS: 9959 22:21:18 -8.100035 3.325328 BFGS: 9960 22:21:18 -7.529708 3.343070 BFGS: 9961 22:21:18 -7.863668 3.331346 BFGS: 9962 22:21:18 -7.765904 3.343145 BFGS: 9963 22:21:18 -8.100182 3.325247 BFGS: 9964 22:21:18 -7.529578 3.342994 BFGS: 9965 22:21:18 -7.863529 3.331273 BFGS: 9966 22:21:18 -7.766060 3.343064 BFGS: 9967 22:21:18 -8.100329 3.325166 BFGS: 9968 22:21:18 -7.529448 3.342917 BFGS: 9969 22:21:18 -7.863391 3.331200 BFGS: 9970 22:21:18 -7.766215 3.342984 BFGS: 9971 22:21:18 -8.100476 3.325085 BFGS: 9972 22:21:18 -7.529318 3.342841 BFGS: 9973 22:21:18 -7.863252 3.331127 BFGS: 9974 22:21:18 -7.766371 3.342903 BFGS: 9975 22:21:18 -8.100624 3.325004 BFGS: 9976 22:21:18 -7.529187 3.342765 BFGS: 9977 22:21:18 -7.863113 3.331055 BFGS: 9978 22:21:18 -7.766527 3.342823 BFGS: 9979 22:21:18 -8.100771 3.324923 BFGS: 9980 22:21:18 -7.529057 3.342688 BFGS: 9981 22:21:18 -7.862974 3.330982 BFGS: 9982 22:21:18 -7.766684 3.342743 BFGS: 9983 22:21:18 -8.100919 3.324842 BFGS: 9984 22:21:18 -7.528927 3.342612 BFGS: 9985 22:21:18 -7.862834 3.330909 BFGS: 9986 22:21:18 -7.766840 3.342662 BFGS: 9987 22:21:18 -8.101066 3.324761 BFGS: 9988 22:21:18 -7.528796 3.342536 BFGS: 9989 22:21:18 -7.862695 3.330836 BFGS: 9990 22:21:18 -7.766996 3.342582 BFGS: 9991 22:21:18 -8.101214 3.324681 BFGS: 9992 22:21:18 -7.528666 3.342460 BFGS: 9993 22:21:18 -7.862556 3.330764 BFGS: 9994 22:21:18 -7.767153 3.342501 BFGS: 9995 22:21:18 -8.101362 3.324600 BFGS: 9996 22:21:18 -7.528535 3.342383 BFGS: 9997 22:21:18 -7.862416 3.330691 BFGS: 9998 22:21:18 -7.767309 3.342421 BFGS: 9999 22:21:18 -8.101510 3.324519 BFGS: 10000 22:21:18 -7.528404 3.342307 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4381677522925416 eV/Angstrom Maximum stress component: 0.0008260695004476668 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.55359924e-02 0.00000000e+00 1.12730122e-02] [9.84464008e-01 9.04536846e-32 9.88726988e-01] [5.15535992e-01 5.00000000e-01 1.12730122e-02] [4.84464008e-01 5.00000000e-01 9.88726988e-01]] cellpar = Cell([[8.965260388864058, -2.6348744562790588e-17, -0.9279900128282449], [1.8125223658047478e-17, 7.0178070972845, 2.023160889051612e-17], [-7.53811774875416, 3.698761848672303e-17, 6.2299248792318656]]) forces = [[-1.38435785e+00 -2.35919115e-19 -1.43816775e+00] [ 1.38435785e+00 2.35919115e-19 1.43816775e+00] [-1.38435785e+00 -2.35919115e-19 -1.43816775e+00] [ 1.38435785e+00 2.35919115e-19 1.43816775e+00]] stress = [ 8.26069500e-04 1.53393054e-38 1.96337858e-04 -1.70027393e-21 7.11942540e-04 -1.63133499e-21] energy per atom = -1.8821010322205554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1