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 16:30:54 3.235172 3.725343 BFGS: 1 16:30:54 2.775149 3.501548 BFGS: 2 16:30:54 2.322864 3.248235 BFGS: 3 16:30:54 1.881437 2.970795 BFGS: 4 16:30:54 1.454907 2.692732 BFGS: 5 16:30:54 1.020780 3.887922 BFGS: 6 16:30:54 0.122741 2.288057 BFGS: 7 16:30:54 -0.467411 4.552210 BFGS: 8 16:30:54 -1.249915 4.020031 BFGS: 9 16:30:54 -1.971396 3.520703 BFGS: 10 16:30:54 -2.636946 3.052786 BFGS: 11 16:30:54 -3.254112 2.641281 BFGS: 12 16:30:54 -3.831274 2.269507 BFGS: 13 16:30:54 -4.378572 2.058455 BFGS: 14 16:30:54 -4.908986 2.013226 BFGS: 15 16:30:54 -5.438895 2.020541 BFGS: 16 16:30:54 -5.953784 2.065760 BFGS: 17 16:30:54 -6.462657 2.110075 BFGS: 18 16:30:54 -6.421794 2.113369 BFGS: 19 16:30:54 -6.593742 2.130257 BFGS: 20 16:30:54 -6.357773 2.124358 BFGS: 21 16:30:54 -6.608797 2.149028 BFGS: 22 16:30:54 -6.468786 2.143440 BFGS: 23 16:30:54 -6.658917 2.167669 BFGS: 24 16:30:54 -6.504094 2.165690 BFGS: 25 16:30:54 -6.741344 2.206778 BFGS: 26 16:30:54 -6.546323 2.183761 BFGS: 27 16:30:54 -6.754102 2.209454 BFGS: 28 16:30:54 -6.643376 2.214782 BFGS: 29 16:30:54 -6.873455 2.272771 BFGS: 30 16:30:54 -6.662333 2.240672 BFGS: 31 16:30:54 -6.882809 2.266181 BFGS: 32 16:30:54 -6.788039 2.276654 BFGS: 33 16:30:54 -7.020365 2.342158 BFGS: 34 16:30:54 -6.830762 2.320055 BFGS: 35 16:30:54 -7.049856 2.344367 BFGS: 36 16:30:54 -7.000829 2.352757 BFGS: 37 16:30:54 -7.207036 2.449628 BFGS: 38 16:30:54 -7.174593 2.410652 BFGS: 39 16:30:54 -7.297990 2.478740 BFGS: 40 16:30:54 -7.367667 2.542819 BFGS: 41 16:30:54 -7.416218 2.568804 BFGS: 42 16:30:54 -7.463193 2.592468 BFGS: 43 16:30:54 -7.509672 2.615801 BFGS: 44 16:30:54 -7.558111 2.637704 BFGS: 45 16:30:54 -7.608343 2.656486 BFGS: 46 16:30:54 -7.660697 2.682337 BFGS: 47 16:30:54 -7.316477 2.555520 BFGS: 48 16:30:54 -7.466663 2.579893 BFGS: 49 16:30:54 -7.613656 2.608774 BFGS: 50 16:30:54 -7.743335 2.718116 BFGS: 51 16:30:54 -7.585551 2.672686 BFGS: 52 16:30:54 -7.793999 2.726769 BFGS: 53 16:30:54 -7.785329 2.727365 BFGS: 54 16:30:54 -7.827489 2.784774 BFGS: 55 16:30:54 -7.801539 2.679670 BFGS: 56 16:30:54 -7.851362 2.662834 BFGS: 57 16:30:54 -7.353786 2.690307 BFGS: 58 16:30:54 -7.639525 2.688307 BFGS: 59 16:30:54 -7.590368 2.679159 BFGS: 60 16:30:54 -7.850903 2.693647 BFGS: 61 16:30:54 -7.378459 2.684574 BFGS: 62 16:30:54 -7.658615 2.681460 BFGS: 63 16:30:54 -7.596354 2.680701 BFGS: 64 16:30:54 -7.852247 2.714776 BFGS: 65 16:30:54 -7.402434 2.679992 BFGS: 66 16:30:54 -7.685736 2.675561 BFGS: 67 16:30:54 -7.593839 2.679596 BFGS: 68 16:30:54 -7.849217 2.709738 BFGS: 69 16:30:54 -7.429793 2.676625 BFGS: 70 16:30:54 -7.711832 2.670959 BFGS: 71 16:30:54 -7.591240 2.677869 BFGS: 72 16:30:54 -7.846652 2.704256 BFGS: 73 16:30:54 -7.455877 2.673618 BFGS: 74 16:30:54 -7.736577 2.666835 BFGS: 75 16:30:54 -7.589119 2.675853 BFGS: 76 16:30:54 -7.844728 2.698997 BFGS: 77 16:30:54 -7.480564 2.670793 BFGS: 78 16:30:54 -7.760034 2.663000 BFGS: 79 16:30:54 -7.587518 2.673675 BFGS: 80 16:30:54 -7.843377 2.693997 BFGS: 81 16:30:54 -7.503949 2.668119 BFGS: 82 16:30:54 -7.782304 2.659413 BFGS: 83 16:30:54 -7.586385 2.671397 BFGS: 84 16:30:54 -7.842504 2.689210 BFGS: 85 16:30:54 -7.526139 2.665599 BFGS: 86 16:30:54 -7.803478 2.656086 BFGS: 87 16:30:54 -7.585648 2.669057 BFGS: 88 16:30:54 -7.842018 2.684587 BFGS: 89 16:30:54 -7.547220 2.663253 BFGS: 90 16:30:55 -7.823626 2.653068 BFGS: 91 16:30:55 -7.585222 2.666688 BFGS: 92 16:30:55 -7.841829 2.680094 BFGS: 93 16:30:55 -7.567256 2.661116 BFGS: 94 16:30:55 -7.842793 2.650455 BFGS: 95 16:30:55 -7.585006 2.664333 BFGS: 96 16:30:55 -7.841842 2.675714 BFGS: 97 16:30:55 -7.586279 2.659247 BFGS: 98 16:30:55 -7.860960 2.648453 BFGS: 99 16:30:55 -7.584805 2.662108 BFGS: 100 16:30:55 -7.841932 2.671496 BFGS: 101 16:30:55 -7.603962 2.658145 BFGS: 102 16:30:55 -7.878449 2.646514 BFGS: 103 16:30:55 -7.585801 2.659682 BFGS: 104 16:30:55 -7.842488 2.667907 BFGS: 105 16:30:55 -7.622289 2.655600 BFGS: 106 16:30:55 -7.896470 2.642241 BFGS: 107 16:30:55 -7.587219 2.656969 BFGS: 108 16:30:55 -7.843537 2.664818 BFGS: 109 16:30:55 -7.641006 2.652019 BFGS: 110 16:30:55 -7.915576 2.633060 BFGS: 111 16:30:55 -7.591144 2.654221 BFGS: 112 16:30:55 -7.846403 2.664496 BFGS: 113 16:30:55 -7.663242 2.643594 BFGS: 114 16:30:55 -7.935989 2.619490 BFGS: 115 16:30:55 -7.593014 2.650387 BFGS: 116 16:30:55 -7.849279 2.660856 BFGS: 117 16:30:55 -7.682200 2.637447 BFGS: 118 16:30:55 -7.953464 2.610544 BFGS: 119 16:30:55 -7.595531 2.646083 BFGS: 120 16:30:55 -7.852422 2.655794 BFGS: 121 16:30:55 -7.698890 2.632483 BFGS: 122 16:30:55 -7.968920 2.604066 BFGS: 123 16:30:55 -7.598439 2.641590 BFGS: 124 16:30:55 -7.855650 2.650064 BFGS: 125 16:30:55 -7.713838 2.628369 BFGS: 126 16:30:55 -7.982832 2.599362 BFGS: 127 16:30:55 -7.601421 2.637099 BFGS: 128 16:30:55 -7.858705 2.644083 BFGS: 129 16:30:55 -7.727401 2.624989 BFGS: 130 16:30:55 -7.995504 2.596245 BFGS: 131 16:30:55 -7.604143 2.632788 BFGS: 132 16:30:55 -7.861333 2.638153 BFGS: 133 16:30:55 -7.739795 2.622353 BFGS: 134 16:30:55 -8.007078 2.594872 BFGS: 135 16:30:55 -7.606236 2.628920 BFGS: 136 16:30:55 -7.863292 2.632639 BFGS: 137 16:30:55 -7.751056 2.620602 BFGS: 138 16:30:55 -8.017293 2.595746 BFGS: 139 16:30:55 -7.606839 2.626610 BFGS: 140 16:30:55 -7.864320 2.629174 BFGS: 141 16:30:55 -7.760230 2.620776 BFGS: 142 16:30:55 -8.026333 2.597795 BFGS: 143 16:30:55 -7.608249 2.624471 BFGS: 144 16:30:55 -7.865186 2.625635 BFGS: 145 16:30:55 -7.769568 2.620478 BFGS: 146 16:30:55 -8.035595 2.601028 BFGS: 147 16:30:55 -7.609425 2.621896 BFGS: 148 16:30:55 -7.865780 2.621619 BFGS: 149 16:30:55 -7.779327 2.619799 BFGS: 150 16:30:55 -8.045314 2.606307 BFGS: 151 16:30:55 -7.610672 2.618518 BFGS: 152 16:30:55 -7.866323 2.616663 BFGS: 153 16:30:55 -7.789602 2.618716 BFGS: 154 16:30:55 -8.057643 2.624677 BFGS: 155 16:30:55 -7.617676 2.607849 BFGS: 156 16:30:55 -7.870480 2.602323 BFGS: 157 16:30:55 -7.807802 2.615702 BFGS: 158 16:30:55 -8.073093 2.670902 BFGS: 159 16:30:55 -7.618341 2.602277 BFGS: 160 16:30:55 -7.874672 2.595244 BFGS: 161 16:30:55 -7.818689 2.612297 BFGS: 162 16:30:55 -8.082141 2.693900 BFGS: 163 16:30:55 -7.621349 2.598750 BFGS: 164 16:30:55 -7.880224 2.591025 BFGS: 165 16:30:55 -7.824946 2.608735 BFGS: 166 16:30:55 -8.087302 2.691606 BFGS: 167 16:30:55 -7.626286 2.596074 BFGS: 168 16:30:55 -7.885346 2.588058 BFGS: 169 16:30:55 -7.829608 2.605215 BFGS: 170 16:30:55 -8.091195 2.680608 BFGS: 171 16:30:55 -7.631009 2.593886 BFGS: 172 16:30:55 -7.889430 2.585797 BFGS: 173 16:30:55 -7.833811 2.601821 BFGS: 174 16:30:55 -8.094768 2.668312 BFGS: 175 16:30:55 -7.634814 2.592058 BFGS: 176 16:30:55 -7.892542 2.584025 BFGS: 177 16:30:55 -7.837793 2.598584 BFGS: 178 16:30:55 -8.098202 2.656136 BFGS: 179 16:30:55 -7.637730 2.590490 BFGS: 180 16:30:55 -7.894835 2.582609 BFGS: 181 16:30:55 -7.841615 2.595522 BFGS: 182 16:30:55 -8.101534 2.644330 BFGS: 183 16:30:55 -7.639903 2.589107 BFGS: 184 16:30:55 -7.896440 2.581447 BFGS: 185 16:30:55 -7.845319 2.592645 BFGS: 186 16:30:55 -8.104797 2.632917 BFGS: 187 16:30:55 -7.641444 2.587898 BFGS: 188 16:30:55 -7.897496 2.580490 BFGS: 189 16:30:55 -7.848900 2.589944 BFGS: 190 16:30:55 -8.107988 2.621806 BFGS: 191 16:30:55 -7.642483 2.586773 BFGS: 192 16:30:55 -7.898103 2.579628 BFGS: 193 16:30:55 -7.852384 2.587394 BFGS: 194 16:30:55 -8.111129 2.611078 BFGS: 195 16:30:55 -7.643089 2.585719 BFGS: 196 16:30:55 -7.898355 2.578826 BFGS: 197 16:30:55 -7.855767 2.585000 BFGS: 198 16:30:55 -8.114186 2.600645 BFGS: 199 16:30:55 -7.643352 2.584714 BFGS: 200 16:30:55 -7.898334 2.578046 BFGS: 201 16:30:55 -7.859021 2.582774 BFGS: 202 16:30:55 -8.117126 2.590533 BFGS: 203 16:30:55 -7.643355 2.583732 BFGS: 204 16:30:55 -7.898120 2.577254 BFGS: 205 16:30:55 -7.862108 2.580729 BFGS: 206 16:30:55 -8.119912 2.580970 BFGS: 207 16:30:55 -7.643175 2.582754 BFGS: 208 16:30:55 -7.897789 2.576412 BFGS: 209 16:30:55 -7.864993 2.578887 BFGS: 210 16:30:55 -8.122509 2.572427 BFGS: 211 16:30:55 -7.642885 2.581761 BFGS: 212 16:30:55 -7.897411 2.575489 BFGS: 213 16:30:55 -7.867644 2.577260 BFGS: 214 16:30:55 -8.124888 2.565477 BFGS: 215 16:30:55 -7.642558 2.580747 BFGS: 216 16:30:55 -7.897037 2.574477 BFGS: 217 16:30:55 -7.870048 2.575842 BFGS: 218 16:30:55 -8.127038 2.560462 BFGS: 219 16:30:55 -7.642240 2.579722 BFGS: 220 16:30:56 -7.896689 2.573399 BFGS: 221 16:30:56 -7.872219 2.574605 BFGS: 222 16:30:56 -8.128971 2.557357 BFGS: 223 16:30:56 -7.641951 2.578709 BFGS: 224 16:30:56 -7.896364 2.572298 BFGS: 225 16:30:56 -7.874187 2.573516 BFGS: 226 16:30:56 -8.130720 2.555855 BFGS: 227 16:30:56 -7.641685 2.577735 BFGS: 228 16:30:56 -7.896048 2.571219 BFGS: 229 16:30:56 -7.875989 2.572542 BFGS: 230 16:30:56 -8.132317 2.555518 BFGS: 231 16:30:56 -7.641428 2.576819 BFGS: 232 16:30:56 -7.895731 2.570196 BFGS: 233 16:30:56 -7.877652 2.571659 BFGS: 234 16:30:56 -8.133790 2.555885 BFGS: 235 16:30:56 -7.641167 2.575974 BFGS: 236 16:30:56 -7.895408 2.569252 BFGS: 237 16:30:56 -7.879197 2.570845 BFGS: 238 16:30:56 -8.135157 2.556539 BFGS: 239 16:30:56 -7.640900 2.575203 BFGS: 240 16:30:56 -7.895083 2.568391 BFGS: 241 16:30:56 -7.880634 2.570087 BFGS: 242 16:30:56 -8.136427 2.557146 BFGS: 243 16:30:56 -7.640629 2.574501 BFGS: 244 16:30:56 -7.894760 2.567612 BFGS: 245 16:30:56 -7.881970 2.569376 BFGS: 246 16:30:56 -8.137608 2.557500 BFGS: 247 16:30:56 -7.640360 2.573858 BFGS: 248 16:30:56 -7.894443 2.566902 BFGS: 249 16:30:56 -7.883212 2.568706 BFGS: 250 16:30:56 -8.138704 2.557541 BFGS: 251 16:30:56 -7.640097 2.573265 BFGS: 252 16:30:56 -7.894137 2.566250 BFGS: 253 16:30:56 -7.884365 2.568076 BFGS: 254 16:30:56 -8.139721 2.557328 BFGS: 255 16:30:56 -7.639845 2.572712 BFGS: 256 16:30:56 -7.893843 2.565642 BFGS: 257 16:30:56 -7.885438 2.567481 BFGS: 258 16:30:56 -8.140664 2.556972 BFGS: 259 16:30:56 -7.639604 2.572192 BFGS: 260 16:30:56 -7.893563 2.565073 BFGS: 261 16:30:56 -7.886435 2.566920 BFGS: 262 16:30:56 -8.141539 2.556561 BFGS: 263 16:30:56 -7.639376 2.571702 BFGS: 264 16:30:56 -7.893296 2.564536 BFGS: 265 16:30:56 -7.887363 2.566389 BFGS: 266 16:30:56 -8.142351 2.556129 BFGS: 267 16:30:56 -7.639161 2.571211 BFGS: 268 16:30:56 -7.893041 2.564028 BFGS: 269 16:30:56 -7.888228 2.565887 BFGS: 270 16:30:56 -8.143107 2.555685 BFGS: 271 16:30:56 -7.638959 2.570410 BFGS: 272 16:30:56 -7.892786 2.563549 BFGS: 273 16:30:56 -7.889050 2.565414 BFGS: 274 16:30:56 -8.143825 2.555195 BFGS: 275 16:30:56 -7.638756 2.569650 BFGS: 276 16:30:56 -7.892530 2.563096 BFGS: 277 16:30:56 -7.889831 2.564970 BFGS: 278 16:30:56 -8.144509 2.554805 BFGS: 279 16:30:56 -7.638552 2.568932 BFGS: 280 16:30:56 -7.892272 2.562673 BFGS: 281 16:30:56 -7.890576 2.564553 BFGS: 282 16:30:56 -8.145161 2.546914 BFGS: 283 16:30:56 -7.638368 2.568092 BFGS: 284 16:30:56 -7.892055 2.562039 BFGS: 285 16:30:56 -7.891253 2.564244 BFGS: 286 16:30:56 -8.144978 2.490504 BFGS: 287 16:30:56 -8.020998 2.557912 BFGS: 288 16:30:56 -8.084515 2.552302 BFGS: 289 16:30:56 -7.699559 2.569576 BFGS: 290 16:30:56 -7.952974 2.564218 BFGS: 291 16:30:56 -7.830444 2.566555 BFGS: 292 16:30:56 -8.085561 2.552614 BFGS: 293 16:30:56 -7.698913 2.568765 BFGS: 294 16:30:56 -7.952247 2.563544 BFGS: 295 16:30:56 -7.831552 2.566357 BFGS: 296 16:30:56 -8.086581 2.552789 BFGS: 297 16:30:56 -7.698245 2.568065 BFGS: 298 16:30:56 -7.951528 2.562971 BFGS: 299 16:30:56 -7.832627 2.566137 BFGS: 300 16:30:56 -8.087575 2.552934 BFGS: 301 16:30:56 -7.697575 2.567421 BFGS: 302 16:30:56 -7.950813 2.562453 BFGS: 303 16:30:56 -7.833675 2.565928 BFGS: 304 16:30:56 -8.088546 2.553061 BFGS: 305 16:30:56 -7.696906 2.566822 BFGS: 306 16:30:56 -7.950100 2.561984 BFGS: 307 16:30:56 -7.834697 2.565733 BFGS: 308 16:30:56 -8.089496 2.553171 BFGS: 309 16:30:56 -7.696238 2.566269 BFGS: 310 16:30:56 -7.949390 2.561563 BFGS: 311 16:30:56 -7.835695 2.565556 BFGS: 312 16:30:56 -8.090426 2.553263 BFGS: 313 16:30:56 -7.695570 2.565761 BFGS: 314 16:30:56 -7.948683 2.561190 BFGS: 315 16:30:56 -7.836669 2.565395 BFGS: 316 16:30:56 -8.091336 2.553337 BFGS: 317 16:30:56 -7.694904 2.565299 BFGS: 318 16:30:56 -7.947980 2.560865 BFGS: 319 16:30:56 -7.837621 2.565254 BFGS: 320 16:30:56 -8.092229 2.553393 BFGS: 321 16:30:56 -7.694237 2.564882 BFGS: 322 16:30:56 -7.947279 2.560588 BFGS: 323 16:30:56 -7.838551 2.565133 BFGS: 324 16:30:56 -8.093103 2.553434 BFGS: 325 16:30:56 -7.693571 2.564511 BFGS: 326 16:30:56 -7.946583 2.560359 BFGS: 327 16:30:56 -7.839461 2.565034 BFGS: 328 16:30:56 -8.093961 2.553461 BFGS: 329 16:30:56 -7.692906 2.564187 BFGS: 330 16:30:56 -7.945890 2.560179 BFGS: 331 16:30:56 -7.840349 2.564962 BFGS: 332 16:30:56 -8.094803 2.553480 BFGS: 333 16:30:56 -7.692241 2.563912 BFGS: 334 16:30:56 -7.945203 2.560048 BFGS: 335 16:30:56 -7.841217 2.564919 BFGS: 336 16:30:56 -8.095627 2.553496 BFGS: 337 16:30:56 -7.691577 2.563688 BFGS: 338 16:30:56 -7.944521 2.559969 BFGS: 339 16:30:56 -7.842065 2.564913 BFGS: 340 16:30:56 -8.096434 2.553515 BFGS: 341 16:30:56 -7.690912 2.563526 BFGS: 342 16:30:56 -7.943849 2.559948 BFGS: 343 16:30:56 -7.842891 2.564953 BFGS: 344 16:30:56 -8.097215 2.553511 BFGS: 345 16:30:56 -7.690232 2.563501 BFGS: 346 16:30:56 -7.943191 2.560021 BFGS: 347 16:30:56 -7.843674 2.565133 BFGS: 348 16:30:56 -8.097989 2.553899 BFGS: 349 16:30:56 -7.689618 2.563370 BFGS: 350 16:30:56 -7.942558 2.560083 BFGS: 351 16:30:56 -7.844450 2.565219 BFGS: 352 16:30:56 -8.098751 2.554085 BFGS: 353 16:30:56 -7.688995 2.563243 BFGS: 354 16:30:56 -7.941918 2.560134 BFGS: 355 16:30:56 -7.845221 2.565213 BFGS: 356 16:30:56 -8.099504 2.554218 BFGS: 357 16:30:56 -7.688372 2.563113 BFGS: 358 16:30:56 -7.941277 2.560172 BFGS: 359 16:30:56 -7.845985 2.565095 BFGS: 360 16:30:56 -8.100246 2.554319 BFGS: 361 16:30:56 -7.687753 2.562978 BFGS: 362 16:30:56 -7.940640 2.560197 BFGS: 363 16:30:56 -7.846741 2.564967 BFGS: 364 16:30:56 -8.100977 2.554397 BFGS: 365 16:30:56 -7.687139 2.562837 BFGS: 366 16:30:56 -7.940006 2.560209 BFGS: 367 16:30:56 -7.847487 2.564831 BFGS: 368 16:30:56 -8.101699 2.554457 BFGS: 369 16:30:56 -7.686531 2.562691 BFGS: 370 16:30:56 -7.939378 2.560209 BFGS: 371 16:30:56 -7.848225 2.564688 BFGS: 372 16:30:56 -8.102410 2.554504 BFGS: 373 16:30:56 -7.685929 2.562537 BFGS: 374 16:30:56 -7.938754 2.560197 BFGS: 375 16:30:56 -7.848955 2.564537 BFGS: 376 16:30:56 -8.103112 2.554539 BFGS: 377 16:30:56 -7.685333 2.562378 BFGS: 378 16:30:56 -7.938136 2.560116 BFGS: 379 16:30:56 -7.849676 2.564380 BFGS: 380 16:30:56 -8.103807 2.554564 BFGS: 381 16:30:56 -7.684741 2.562211 BFGS: 382 16:30:56 -7.937521 2.559927 BFGS: 383 16:30:56 -7.850392 2.564214 BFGS: 384 16:30:56 -8.104499 2.554573 BFGS: 385 16:30:56 -7.684150 2.562037 BFGS: 386 16:30:56 -7.936906 2.559730 BFGS: 387 16:30:56 -7.851106 2.564040 BFGS: 388 16:30:56 -8.105189 2.554570 BFGS: 389 16:30:56 -7.683560 2.561854 BFGS: 390 16:30:56 -7.936290 2.559524 BFGS: 391 16:30:56 -7.851820 2.563856 BFGS: 392 16:30:56 -8.105876 2.554558 BFGS: 393 16:30:56 -7.682971 2.561660 BFGS: 394 16:30:56 -7.935676 2.559308 BFGS: 395 16:30:56 -7.852533 2.563663 BFGS: 396 16:30:56 -8.106561 2.554537 BFGS: 397 16:30:56 -7.682384 2.561455 BFGS: 398 16:30:56 -7.935062 2.559080 BFGS: 399 16:30:56 -7.853245 2.563459 BFGS: 400 16:30:56 -8.107244 2.554512 BFGS: 401 16:30:56 -7.681800 2.561235 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2.564183 BFGS: 8554 16:31:58 -8.028924 2.551248 BFGS: 8555 16:31:58 -7.798369 2.563780 BFGS: 8556 16:31:58 -8.033711 2.550914 BFGS: 8557 16:31:58 -7.793579 2.564236 BFGS: 8558 16:31:58 -8.028923 2.551301 BFGS: 8559 16:31:58 -7.798366 2.563833 BFGS: 8560 16:31:58 -8.033710 2.550967 BFGS: 8561 16:31:58 -7.793576 2.564289 BFGS: 8562 16:31:58 -8.028922 2.551355 BFGS: 8563 16:31:58 -7.798363 2.563886 BFGS: 8564 16:31:58 -8.033709 2.551020 BFGS: 8565 16:31:58 -7.793573 2.564342 BFGS: 8566 16:31:58 -8.028921 2.551408 BFGS: 8567 16:31:58 -7.798360 2.563938 BFGS: 8568 16:31:58 -8.033708 2.551074 BFGS: 8569 16:31:58 -7.793571 2.564395 BFGS: 8570 16:31:58 -8.028920 2.551461 BFGS: 8571 16:31:58 -7.798357 2.563991 BFGS: 8572 16:31:58 -8.033706 2.551127 BFGS: 8573 16:31:58 -7.793568 2.564448 BFGS: 8574 16:31:58 -8.028919 2.551515 BFGS: 8575 16:31:58 -7.798353 2.564044 BFGS: 8576 16:31:58 -8.033705 2.551181 BFGS: 8577 16:31:58 -7.793565 2.564501 BFGS: 8578 16:31:58 -8.028918 2.551568 BFGS: 8579 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2.551554 BFGS: 8605 16:31:58 -7.793545 2.564871 BFGS: 8606 16:31:58 -8.028912 2.551941 BFGS: 8607 16:31:58 -7.798328 2.564468 BFGS: 8608 16:31:58 -8.033696 2.551608 BFGS: 8609 16:31:58 -7.793542 2.564924 BFGS: 8610 16:31:58 -8.028911 2.551994 BFGS: 8611 16:31:58 -7.798325 2.564521 BFGS: 8612 16:31:58 -8.033694 2.551661 BFGS: 8613 16:31:58 -7.793539 2.564977 BFGS: 8614 16:31:58 -8.028911 2.552048 BFGS: 8615 16:31:58 -7.798321 2.564574 BFGS: 8616 16:31:58 -8.033693 2.551715 BFGS: 8617 16:31:58 -7.793536 2.565030 BFGS: 8618 16:31:58 -8.028910 2.552101 BFGS: 8619 16:31:58 -7.798318 2.564627 BFGS: 8620 16:31:58 -8.033692 2.551768 BFGS: 8621 16:31:58 -7.793533 2.565083 BFGS: 8622 16:31:58 -8.028909 2.552154 BFGS: 8623 16:31:58 -7.798315 2.564679 BFGS: 8624 16:31:58 -8.033691 2.551821 BFGS: 8625 16:31:58 -7.793530 2.565136 BFGS: 8626 16:31:58 -8.028908 2.552208 BFGS: 8627 16:31:58 -7.798312 2.564732 BFGS: 8628 16:31:58 -8.033690 2.551875 BFGS: 8629 16:31:58 -7.793528 2.565189 BFGS: 8630 16:31:58 -8.028907 2.552261 BFGS: 8631 16:31:58 -7.798309 2.564785 BFGS: 8632 16:31:58 -8.033688 2.551928 BFGS: 8633 16:31:58 -7.793525 2.565242 BFGS: 8634 16:31:58 -8.028906 2.552314 BFGS: 8635 16:31:58 -7.798305 2.564838 BFGS: 8636 16:31:58 -8.033687 2.551981 BFGS: 8637 16:31:58 -7.793522 2.565295 BFGS: 8638 16:31:58 -8.028905 2.552368 BFGS: 8639 16:31:58 -7.798302 2.564891 BFGS: 8640 16:31:58 -8.033686 2.552035 BFGS: 8641 16:31:58 -7.793519 2.565348 BFGS: 8642 16:31:58 -8.028904 2.552421 BFGS: 8643 16:31:58 -7.798299 2.564944 BFGS: 8644 16:31:58 -8.033685 2.552088 BFGS: 8645 16:31:58 -7.793516 2.565401 BFGS: 8646 16:31:58 -8.028904 2.552474 BFGS: 8647 16:31:59 -7.798296 2.564997 BFGS: 8648 16:31:59 -8.033684 2.552142 BFGS: 8649 16:31:59 -7.793513 2.565454 BFGS: 8650 16:31:59 -8.028903 2.552527 BFGS: 8651 16:31:59 -7.798293 2.565050 BFGS: 8652 16:31:59 -8.033682 2.552195 BFGS: 8653 16:31:59 -7.793510 2.565507 BFGS: 8654 16:31:59 -8.028902 2.552581 BFGS: 8655 16:31:59 -7.798289 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2.553273 BFGS: 8707 16:31:59 -7.798248 2.565790 BFGS: 8708 16:31:59 -8.033666 2.552942 BFGS: 8709 16:31:59 -7.793470 2.566248 BFGS: 8710 16:31:59 -8.028889 2.553327 BFGS: 8711 16:31:59 -7.798245 2.565843 BFGS: 8712 16:31:59 -8.033664 2.552995 BFGS: 8713 16:31:59 -7.793467 2.566301 BFGS: 8714 16:31:59 -8.028889 2.553380 BFGS: 8715 16:31:59 -7.798241 2.565896 BFGS: 8716 16:31:59 -8.033663 2.553048 BFGS: 8717 16:31:59 -7.793464 2.566354 BFGS: 8718 16:31:59 -8.028888 2.553433 BFGS: 8719 16:31:59 -7.798238 2.565949 BFGS: 8720 16:31:59 -8.033662 2.553102 BFGS: 8721 16:31:59 -7.793461 2.566407 BFGS: 8722 16:31:59 -8.028887 2.553486 BFGS: 8723 16:31:59 -7.798235 2.566002 BFGS: 8724 16:31:59 -8.033661 2.553155 BFGS: 8725 16:31:59 -7.793458 2.566460 BFGS: 8726 16:31:59 -8.028886 2.553540 BFGS: 8727 16:31:59 -7.798232 2.566055 BFGS: 8728 16:31:59 -8.033660 2.553208 BFGS: 8729 16:31:59 -7.793455 2.566513 BFGS: 8730 16:31:59 -8.028885 2.553593 BFGS: 8731 16:31:59 -7.798228 2.566107 BFGS: 8732 16:31:59 -8.033658 2.553262 BFGS: 8733 16:31:59 -7.793452 2.566566 BFGS: 8734 16:31:59 -8.028884 2.553646 BFGS: 8735 16:32:00 -7.798225 2.566160 BFGS: 8736 16:32:00 -8.033657 2.553315 BFGS: 8737 16:32:00 -7.793450 2.566619 BFGS: 8738 16:32:00 -8.028883 2.553699 BFGS: 8739 16:32:00 -7.798222 2.566213 BFGS: 8740 16:32:00 -8.033656 2.553368 BFGS: 8741 16:32:00 -7.793447 2.566671 BFGS: 8742 16:32:00 -8.028882 2.553753 BFGS: 8743 16:32:00 -7.798219 2.566266 BFGS: 8744 16:32:00 -8.033655 2.553422 BFGS: 8745 16:32:00 -7.793444 2.566724 BFGS: 8746 16:32:00 -8.028882 2.553806 BFGS: 8747 16:32:00 -7.798216 2.566319 BFGS: 8748 16:32:00 -8.033654 2.553475 BFGS: 8749 16:32:00 -7.793441 2.566777 BFGS: 8750 16:32:00 -8.028881 2.553859 BFGS: 8751 16:32:00 -7.798212 2.566372 BFGS: 8752 16:32:00 -8.033652 2.553528 BFGS: 8753 16:32:00 -7.793438 2.566830 BFGS: 8754 16:32:00 -8.028880 2.553912 BFGS: 8755 16:32:00 -7.798209 2.566425 BFGS: 8756 16:32:00 -8.033651 2.553582 BFGS: 8757 16:32:00 -7.793435 2.566883 BFGS: 8758 16:32:00 -8.028879 2.553966 BFGS: 8759 16:32:00 -7.798206 2.566477 BFGS: 8760 16:32:00 -8.033650 2.553635 BFGS: 8761 16:32:00 -7.793432 2.566936 BFGS: 8762 16:32:00 -8.028878 2.554019 BFGS: 8763 16:32:00 -7.798203 2.566530 BFGS: 8764 16:32:00 -8.033649 2.553688 BFGS: 8765 16:32:00 -7.793429 2.566989 BFGS: 8766 16:32:00 -8.028877 2.554072 BFGS: 8767 16:32:00 -7.798200 2.566583 BFGS: 8768 16:32:00 -8.033648 2.553742 BFGS: 8769 16:32:00 -7.793426 2.567042 BFGS: 8770 16:32:00 -8.028876 2.554125 BFGS: 8771 16:32:00 -7.798196 2.566636 BFGS: 8772 16:32:00 -8.033646 2.553795 BFGS: 8773 16:32:00 -7.793423 2.567095 BFGS: 8774 16:32:00 -8.028875 2.554179 BFGS: 8775 16:32:00 -7.798193 2.566689 BFGS: 8776 16:32:00 -8.033645 2.553848 BFGS: 8777 16:32:00 -7.793421 2.567148 BFGS: 8778 16:32:00 -8.028874 2.554232 BFGS: 8779 16:32:00 -7.798190 2.566742 BFGS: 8780 16:32:00 -8.033644 2.553902 BFGS: 8781 16:32:00 -7.793418 2.567200 BFGS: 8782 16:32:00 -8.028874 2.554285 BFGS: 8783 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2.554275 BFGS: 8809 16:32:00 -7.793397 2.567571 BFGS: 8810 16:32:00 -8.028867 2.554658 BFGS: 8811 16:32:00 -7.798164 2.567164 BFGS: 8812 16:32:00 -8.033634 2.554328 BFGS: 8813 16:32:00 -7.793394 2.567624 BFGS: 8814 16:32:00 -8.028866 2.554711 BFGS: 8815 16:32:00 -7.798161 2.567217 BFGS: 8816 16:32:00 -8.033633 2.554381 BFGS: 8817 16:32:00 -7.793391 2.567676 BFGS: 8818 16:32:00 -8.028866 2.554764 BFGS: 8819 16:32:00 -7.798158 2.567270 BFGS: 8820 16:32:00 -8.033632 2.554434 BFGS: 8821 16:32:00 -7.793389 2.567729 BFGS: 8822 16:32:00 -8.028865 2.554817 BFGS: 8823 16:32:00 -7.798154 2.567323 BFGS: 8824 16:32:00 -8.033631 2.554488 BFGS: 8825 16:32:00 -7.793386 2.567782 BFGS: 8826 16:32:00 -8.028864 2.554871 BFGS: 8827 16:32:00 -7.798151 2.567376 BFGS: 8828 16:32:00 -8.033630 2.554541 BFGS: 8829 16:32:00 -7.793383 2.567835 BFGS: 8830 16:32:00 -8.028863 2.554924 BFGS: 8831 16:32:00 -7.798148 2.567429 BFGS: 8832 16:32:00 -8.033628 2.554594 BFGS: 8833 16:32:01 -7.793380 2.567888 BFGS: 8834 16:32:01 -8.028862 2.554977 BFGS: 8835 16:32:01 -7.798145 2.567481 BFGS: 8836 16:32:01 -8.033627 2.554648 BFGS: 8837 16:32:01 -7.793377 2.567941 BFGS: 8838 16:32:01 -8.028861 2.555030 BFGS: 8839 16:32:01 -7.798141 2.567534 BFGS: 8840 16:32:01 -8.033626 2.554701 BFGS: 8841 16:32:01 -7.793374 2.567994 BFGS: 8842 16:32:01 -8.028860 2.555083 BFGS: 8843 16:32:01 -7.798138 2.567587 BFGS: 8844 16:32:01 -8.033625 2.554754 BFGS: 8845 16:32:01 -7.793371 2.568047 BFGS: 8846 16:32:01 -8.028859 2.555137 BFGS: 8847 16:32:01 -7.798135 2.567640 BFGS: 8848 16:32:01 -8.033624 2.554807 BFGS: 8849 16:32:01 -7.793368 2.568099 BFGS: 8850 16:32:01 -8.028858 2.555190 BFGS: 8851 16:32:01 -7.798132 2.567693 BFGS: 8852 16:32:01 -8.033622 2.554861 BFGS: 8853 16:32:01 -7.793365 2.568152 BFGS: 8854 16:32:01 -8.028858 2.555243 BFGS: 8855 16:32:01 -7.798128 2.567746 BFGS: 8856 16:32:01 -8.033621 2.554914 BFGS: 8857 16:32:01 -7.793362 2.568205 BFGS: 8858 16:32:01 -8.028857 2.555296 BFGS: 8859 16:32:01 -7.798125 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2.581211 BFGS: 9880 16:32:07 -8.033305 2.568491 BFGS: 9881 16:32:07 -7.792591 2.581683 BFGS: 9882 16:32:07 -8.028620 2.568856 BFGS: 9883 16:32:07 -7.797275 2.581263 BFGS: 9884 16:32:07 -8.033304 2.568543 BFGS: 9885 16:32:07 -7.792588 2.581735 BFGS: 9886 16:32:07 -8.028619 2.568909 BFGS: 9887 16:32:07 -7.797272 2.581316 BFGS: 9888 16:32:07 -8.033303 2.568596 BFGS: 9889 16:32:07 -7.792585 2.581788 BFGS: 9890 16:32:07 -8.028618 2.568961 BFGS: 9891 16:32:07 -7.797268 2.581368 BFGS: 9892 16:32:07 -8.033301 2.568649 BFGS: 9893 16:32:07 -7.792582 2.581840 BFGS: 9894 16:32:07 -8.028617 2.569014 BFGS: 9895 16:32:07 -7.797265 2.581420 BFGS: 9896 16:32:07 -8.033300 2.568702 BFGS: 9897 16:32:07 -7.792579 2.581892 BFGS: 9898 16:32:07 -8.028616 2.569067 BFGS: 9899 16:32:07 -7.797261 2.581473 BFGS: 9900 16:32:07 -8.033299 2.568755 BFGS: 9901 16:32:07 -7.792576 2.581945 BFGS: 9902 16:32:07 -8.028616 2.569120 BFGS: 9903 16:32:07 -7.797258 2.581525 BFGS: 9904 16:32:07 -8.033298 2.568807 BFGS: 9905 16:32:07 -7.792573 2.581997 BFGS: 9906 16:32:07 -8.028615 2.569172 BFGS: 9907 16:32:07 -7.797255 2.581578 BFGS: 9908 16:32:07 -8.033296 2.568860 BFGS: 9909 16:32:07 -7.792570 2.582050 BFGS: 9910 16:32:07 -8.028614 2.569225 BFGS: 9911 16:32:07 -7.797251 2.581630 BFGS: 9912 16:32:07 -8.033295 2.568913 BFGS: 9913 16:32:07 -7.792567 2.582102 BFGS: 9914 16:32:07 -8.028613 2.569278 BFGS: 9915 16:32:07 -7.797248 2.581682 BFGS: 9916 16:32:07 -8.033294 2.568966 BFGS: 9917 16:32:07 -7.792564 2.582155 BFGS: 9918 16:32:07 -8.028612 2.569331 BFGS: 9919 16:32:07 -7.797244 2.581735 BFGS: 9920 16:32:07 -8.033293 2.569019 BFGS: 9921 16:32:07 -7.792560 2.582207 BFGS: 9922 16:32:07 -8.028611 2.569383 BFGS: 9923 16:32:07 -7.797241 2.581787 BFGS: 9924 16:32:07 -8.033291 2.569071 BFGS: 9925 16:32:07 -7.792557 2.582259 BFGS: 9926 16:32:07 -8.028610 2.569436 BFGS: 9927 16:32:07 -7.797237 2.581839 BFGS: 9928 16:32:07 -8.033290 2.569124 BFGS: 9929 16:32:07 -7.792554 2.582312 BFGS: 9930 16:32:07 -8.028609 2.569489 BFGS: 9931 16:32:07 -7.797234 2.581892 BFGS: 9932 16:32:07 -8.033289 2.569177 BFGS: 9933 16:32:07 -7.792551 2.582364 BFGS: 9934 16:32:07 -8.028608 2.569541 BFGS: 9935 16:32:07 -7.797231 2.581944 BFGS: 9936 16:32:07 -8.033288 2.569230 BFGS: 9937 16:32:07 -7.792548 2.582417 BFGS: 9938 16:32:07 -8.028607 2.569594 BFGS: 9939 16:32:07 -7.797227 2.581997 BFGS: 9940 16:32:07 -8.033286 2.569282 BFGS: 9941 16:32:07 -7.792545 2.582469 BFGS: 9942 16:32:07 -8.028606 2.569647 BFGS: 9943 16:32:07 -7.797224 2.582049 BFGS: 9944 16:32:07 -8.033285 2.569335 BFGS: 9945 16:32:07 -7.792542 2.582521 BFGS: 9946 16:32:07 -8.028605 2.569700 BFGS: 9947 16:32:07 -7.797220 2.582101 BFGS: 9948 16:32:07 -8.033284 2.569388 BFGS: 9949 16:32:07 -7.792539 2.582574 BFGS: 9950 16:32:07 -8.028604 2.569752 BFGS: 9951 16:32:07 -7.797217 2.582154 BFGS: 9952 16:32:07 -8.033283 2.569441 BFGS: 9953 16:32:07 -7.792536 2.582626 BFGS: 9954 16:32:07 -8.028603 2.569805 BFGS: 9955 16:32:07 -7.797214 2.582206 BFGS: 9956 16:32:08 -8.033281 2.569494 BFGS: 9957 16:32:08 -7.792532 2.582679 BFGS: 9958 16:32:08 -8.028602 2.569858 BFGS: 9959 16:32:08 -7.797210 2.582258 BFGS: 9960 16:32:08 -8.033280 2.569546 BFGS: 9961 16:32:08 -7.792529 2.582731 BFGS: 9962 16:32:08 -8.028601 2.569910 BFGS: 9963 16:32:08 -7.797207 2.582311 BFGS: 9964 16:32:08 -8.033279 2.569599 BFGS: 9965 16:32:08 -7.792526 2.582783 BFGS: 9966 16:32:08 -8.028600 2.569963 BFGS: 9967 16:32:08 -7.797203 2.582363 BFGS: 9968 16:32:08 -8.033278 2.569652 BFGS: 9969 16:32:08 -7.792523 2.582836 BFGS: 9970 16:32:08 -8.028599 2.570016 BFGS: 9971 16:32:08 -7.797200 2.582415 BFGS: 9972 16:32:08 -8.033276 2.569705 BFGS: 9973 16:32:08 -7.792520 2.582888 BFGS: 9974 16:32:08 -8.028598 2.570068 BFGS: 9975 16:32:08 -7.797197 2.582468 BFGS: 9976 16:32:08 -8.033275 2.569757 BFGS: 9977 16:32:08 -7.792517 2.582941 BFGS: 9978 16:32:08 -8.028597 2.570121 BFGS: 9979 16:32:08 -7.797193 2.582520 BFGS: 9980 16:32:08 -8.033274 2.569810 BFGS: 9981 16:32:08 -7.792514 2.582993 BFGS: 9982 16:32:08 -8.028596 2.570174 BFGS: 9983 16:32:08 -7.797190 2.582572 BFGS: 9984 16:32:08 -8.033272 2.569863 BFGS: 9985 16:32:08 -7.792511 2.583045 BFGS: 9986 16:32:08 -8.028595 2.570227 BFGS: 9987 16:32:08 -7.797186 2.582625 BFGS: 9988 16:32:08 -8.033271 2.569916 BFGS: 9989 16:32:08 -7.792508 2.583098 BFGS: 9990 16:32:08 -8.028594 2.570279 BFGS: 9991 16:32:08 -7.797183 2.582677 BFGS: 9992 16:32:08 -8.033270 2.569968 BFGS: 9993 16:32:08 -7.792504 2.583150 BFGS: 9994 16:32:08 -8.028594 2.570332 BFGS: 9995 16:32:08 -7.797179 2.582729 BFGS: 9996 16:32:08 -8.033269 2.570021 BFGS: 9997 16:32:08 -7.792501 2.583203 BFGS: 9998 16:32:08 -8.028593 2.570385 BFGS: 9999 16:32:08 -7.797176 2.582782 BFGS: 10000 16:32:08 -8.033267 2.570074 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6266723019711706 eV/Angstrom Maximum stress component: 7.22271459447641e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.00266795 0. 0.00287899] [0.99733205 0. 0.99712101] [0.50266795 0.5 0.00287899] [0.49733205 0.5 0.99712101]] cellpar = Cell([[11.005761176121657, -3.886236817181926e-18, -0.4085258837541703], [-5.4650687131753795e-18, 5.878939797752152, -1.6020046513062876e-17], [-7.324788613489218, -4.345164347439315e-18, 4.487478210520212]]) forces = [[-1.13642040e+00 3.14534994e-18 -1.62667230e+00] [ 1.13642040e+00 -3.14534994e-18 1.62667230e+00] [-1.13642040e+00 3.14534994e-18 -1.62667230e+00] [ 1.13642040e+00 -3.14534994e-18 1.62667230e+00]] stress = [-1.17578299e-05 -3.05216792e-05 4.86646237e-05 6.74922348e-23 7.22271459e-05 -1.29187199e-23] energy per atom = -2.008316849805116 =============================================== ==== 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 16:32:10 7.079020 2.683637 BFGS: 1 16:32:10 6.822462 2.508465 BFGS: 2 16:32:10 6.505134 2.302704 BFGS: 3 16:32:10 6.205130 2.168403 BFGS: 4 16:32:10 5.919908 2.075255 BFGS: 5 16:32:10 5.652565 1.985371 BFGS: 6 16:32:10 5.400849 1.897900 BFGS: 7 16:32:10 5.162108 1.811370 BFGS: 8 16:32:10 4.933842 1.726311 BFGS: 9 16:32:10 4.713422 1.643674 BFGS: 10 16:32:10 4.496829 1.580355 BFGS: 11 16:32:10 4.277980 1.534436 BFGS: 12 16:32:10 4.016449 1.524927 BFGS: 13 16:32:10 3.686008 1.577453 BFGS: 14 16:32:10 3.299879 1.655912 BFGS: 15 16:32:10 2.853576 1.742924 BFGS: 16 16:32:10 2.344027 1.824920 BFGS: 17 16:32:10 1.805842 1.888747 BFGS: 18 16:32:10 1.262166 1.931538 BFGS: 19 16:32:10 0.200962 3.196514 BFGS: 20 16:32:10 -0.681183 4.531131 BFGS: 21 16:32:10 -1.917383 4.378040 BFGS: 22 16:32:10 -2.849753 4.068540 BFGS: 23 16:32:10 -3.583773 3.738699 BFGS: 24 16:32:10 -4.245254 3.420013 BFGS: 25 16:32:10 -4.844888 3.115839 BFGS: 26 16:32:10 -5.049220 2.777161 BFGS: 27 16:32:10 -5.331664 2.775118 BFGS: 28 16:32:10 -5.604164 2.767545 BFGS: 29 16:32:10 -5.867647 2.748942 BFGS: 30 16:32:10 -6.121734 2.726145 BFGS: 31 16:32:10 -6.310761 2.669646 BFGS: 32 16:32:10 -6.475657 2.761137 BFGS: 33 16:32:10 -6.625103 2.761961 BFGS: 34 16:32:10 -6.763488 2.786500 BFGS: 35 16:32:10 -6.892043 2.786568 BFGS: 36 16:32:10 -6.972131 2.801498 BFGS: 37 16:32:10 -7.057026 2.814133 BFGS: 38 16:32:10 -7.132197 2.854256 BFGS: 39 16:32:10 -7.198058 2.854970 BFGS: 40 16:32:10 -7.253585 2.873555 BFGS: 41 16:32:10 -7.293870 2.951887 BFGS: 42 16:32:10 -7.330376 2.975244 BFGS: 43 16:32:10 -7.363352 2.995539 BFGS: 44 16:32:10 -7.391308 3.008911 BFGS: 45 16:32:10 -7.419037 2.999673 BFGS: 46 16:32:10 -7.446385 3.015011 BFGS: 47 16:32:10 -7.476503 3.028731 BFGS: 48 16:32:10 -7.508477 3.048743 BFGS: 49 16:32:10 -7.542034 3.070480 BFGS: 50 16:32:10 -7.576881 3.092885 BFGS: 51 16:32:10 -7.612722 3.115614 BFGS: 52 16:32:10 -7.649260 3.138532 BFGS: 53 16:32:10 -7.686198 3.161585 BFGS: 54 16:32:10 -7.723240 3.184755 BFGS: 55 16:32:10 -7.760097 3.208027 BFGS: 56 16:32:10 -7.796510 3.231352 BFGS: 57 16:32:10 -7.832223 3.254692 BFGS: 58 16:32:10 -7.866980 3.278013 BFGS: 59 16:32:10 -7.900531 3.301285 BFGS: 60 16:32:10 -7.932627 3.324473 BFGS: 61 16:32:10 -7.963024 3.347536 BFGS: 62 16:32:10 -7.991485 3.370423 BFGS: 63 16:32:10 -8.017784 3.393064 BFGS: 64 16:32:10 -8.041706 3.415364 BFGS: 65 16:32:10 -8.063054 3.437175 BFGS: 66 16:32:10 -8.081661 3.458271 BFGS: 67 16:32:10 -8.097403 3.478260 BFGS: 68 16:32:10 -8.110238 3.496404 BFGS: 69 16:32:10 -8.120272 3.511088 BFGS: 70 16:32:10 -8.128104 3.516135 BFGS: 71 16:32:10 -8.135774 3.511114 BFGS: 72 16:32:10 -8.140245 3.639287 BFGS: 73 16:32:10 -8.141974 3.651680 BFGS: 74 16:32:10 -8.120548 3.649786 BFGS: 75 16:32:10 -8.137175 3.635976 BFGS: 76 16:32:10 -8.127587 3.616148 BFGS: 77 16:32:10 -8.142750 3.627750 BFGS: 78 16:32:10 -8.117661 3.651980 BFGS: 79 16:32:10 -8.135309 3.640642 BFGS: 80 16:32:10 -8.125191 3.616747 BFGS: 81 16:32:10 -8.142464 3.626180 BFGS: 82 16:32:10 -8.114328 3.653098 BFGS: 83 16:32:10 -8.133804 3.641821 BFGS: 84 16:32:10 -8.122955 3.617538 BFGS: 85 16:32:10 -8.142079 3.626933 BFGS: 86 16:32:10 -8.110957 3.653912 BFGS: 87 16:32:10 -8.132329 3.642556 BFGS: 88 16:32:10 -8.120727 3.618138 BFGS: 89 16:32:10 -8.141684 3.627654 BFGS: 90 16:32:10 -8.107598 3.654522 BFGS: 91 16:32:10 -8.130866 3.643081 BFGS: 92 16:32:10 -8.118494 3.618576 BFGS: 93 16:32:10 -8.141281 3.628229 BFGS: 94 16:32:10 -8.104256 3.654983 BFGS: 95 16:32:10 -8.129416 3.643464 BFGS: 96 16:32:10 -8.116254 3.618888 BFGS: 97 16:32:10 -8.140867 3.628679 BFGS: 98 16:32:10 -8.100935 3.655330 BFGS: 99 16:32:10 -8.127981 3.643739 BFGS: 100 16:32:10 -8.114002 3.619102 BFGS: 101 16:32:10 -8.140441 3.629026 BFGS: 102 16:32:10 -8.097638 3.655590 BFGS: 103 16:32:10 -8.126564 3.643932 BFGS: 104 16:32:10 -8.111739 3.619239 BFGS: 105 16:32:10 -8.139999 3.629291 BFGS: 106 16:32:10 -8.094367 3.655778 BFGS: 107 16:32:10 -8.125168 3.644059 BFGS: 108 16:32:10 -8.109464 3.619314 BFGS: 109 16:32:10 -8.139540 3.629489 BFGS: 110 16:32:10 -8.091124 3.655910 BFGS: 111 16:32:10 -8.123795 3.644134 BFGS: 112 16:32:10 -8.107175 3.619338 BFGS: 113 16:32:10 -8.139063 3.629631 BFGS: 114 16:32:10 -8.087912 3.655995 BFGS: 115 16:32:10 -8.122447 3.644166 BFGS: 116 16:32:10 -8.104872 3.619321 BFGS: 117 16:32:10 -8.138567 3.629725 BFGS: 118 16:32:10 -8.084732 3.656041 BFGS: 119 16:32:10 -8.121123 3.644163 BFGS: 120 16:32:10 -8.102555 3.619269 BFGS: 121 16:32:10 -8.138052 3.629779 BFGS: 122 16:32:10 -8.081586 3.656054 BFGS: 123 16:32:10 -8.119827 3.644129 BFGS: 124 16:32:10 -8.100223 3.619189 BFGS: 125 16:32:10 -8.137515 3.629799 BFGS: 126 16:32:10 -8.078475 3.656039 BFGS: 127 16:32:10 -8.118558 3.644071 BFGS: 128 16:32:10 -8.097877 3.619083 BFGS: 129 16:32:10 -8.136958 3.629790 BFGS: 130 16:32:10 -8.075400 3.656000 BFGS: 131 16:32:10 -8.117319 3.643990 BFGS: 132 16:32:10 -8.095517 3.618957 BFGS: 133 16:32:10 -8.136378 3.629755 BFGS: 134 16:32:10 -8.072362 3.655940 BFGS: 135 16:32:10 -8.116108 3.643891 BFGS: 136 16:32:10 -8.093141 3.618813 BFGS: 137 16:32:10 -8.135777 3.629697 BFGS: 138 16:32:10 -8.069362 3.655861 BFGS: 139 16:32:10 -8.114927 3.643775 BFGS: 140 16:32:10 -8.090751 3.618653 BFGS: 141 16:32:10 -8.135153 3.629619 BFGS: 142 16:32:10 -8.066400 3.655766 BFGS: 143 16:32:10 -8.113777 3.643645 BFGS: 144 16:32:10 -8.088345 3.618480 BFGS: 145 16:32:10 -8.134507 3.629523 BFGS: 146 16:32:10 -8.063477 3.655656 BFGS: 147 16:32:10 -8.112658 3.643502 BFGS: 148 16:32:10 -8.085925 3.618295 BFGS: 149 16:32:10 -8.133838 3.629411 BFGS: 150 16:32:10 -8.060594 3.655534 BFGS: 151 16:32:10 -8.111569 3.643348 BFGS: 152 16:32:10 -8.083489 3.618099 BFGS: 153 16:32:10 -8.133146 3.629286 BFGS: 154 16:32:10 -8.057750 3.655399 BFGS: 155 16:32:10 -8.110512 3.643183 BFGS: 156 16:32:10 -8.081039 3.617895 BFGS: 157 16:32:10 -8.132431 3.629147 BFGS: 158 16:32:10 -8.054947 3.655254 BFGS: 159 16:32:10 -8.109486 3.643009 BFGS: 160 16:32:10 -8.078574 3.617681 BFGS: 161 16:32:10 -8.131692 3.628997 BFGS: 162 16:32:10 -8.052183 3.655098 BFGS: 163 16:32:11 -8.108492 3.642826 BFGS: 164 16:32:11 -8.076093 3.617461 BFGS: 165 16:32:11 -8.130930 3.628837 BFGS: 166 16:32:11 -8.049459 3.654934 BFGS: 167 16:32:11 -8.107530 3.642636 BFGS: 168 16:32:11 -8.073597 3.617234 BFGS: 169 16:32:11 -8.130145 3.628667 BFGS: 170 16:32:11 -8.046776 3.654762 BFGS: 171 16:32:11 -8.106599 3.642439 BFGS: 172 16:32:11 -8.071086 3.617001 BFGS: 173 16:32:11 -8.129337 3.628488 BFGS: 174 16:32:11 -8.044132 3.654581 BFGS: 175 16:32:11 -8.105700 3.642235 BFGS: 176 16:32:11 -8.068560 3.616763 BFGS: 177 16:32:11 -8.128505 3.628301 BFGS: 178 16:32:11 -8.041529 3.654394 BFGS: 179 16:32:11 -8.104832 3.642025 BFGS: 180 16:32:11 -8.066019 3.616519 BFGS: 181 16:32:11 -8.127650 3.628107 BFGS: 182 16:32:11 -8.038965 3.654200 BFGS: 183 16:32:11 -8.103996 3.641810 BFGS: 184 16:32:11 -8.063462 3.616271 BFGS: 185 16:32:11 -8.126771 3.627906 BFGS: 186 16:32:11 -8.036441 3.653999 BFGS: 187 16:32:11 -8.103192 3.641589 BFGS: 188 16:32:11 -8.060890 3.616020 BFGS: 189 16:32:11 -8.125870 3.627699 BFGS: 190 16:32:11 -8.033957 3.653793 BFGS: 191 16:32:11 -8.102418 3.641363 BFGS: 192 16:32:11 -8.058302 3.615764 BFGS: 193 16:32:11 -8.124944 3.627486 BFGS: 194 16:32:11 -8.031511 3.653581 BFGS: 195 16:32:11 -8.101676 3.641133 BFGS: 196 16:32:11 -8.055699 3.615505 BFGS: 197 16:32:11 -8.123996 3.627267 BFGS: 198 16:32:11 -8.029105 3.653364 BFGS: 199 16:32:11 -8.100965 3.640899 BFGS: 200 16:32:11 -8.053081 3.615243 BFGS: 201 16:32:11 -8.123024 3.627044 BFGS: 202 16:32:11 -8.026737 3.653143 BFGS: 203 16:32:11 -8.100285 3.640660 BFGS: 204 16:32:11 -8.050446 3.614977 BFGS: 205 16:32:11 -8.122029 3.626815 BFGS: 206 16:32:11 -8.024407 3.652916 BFGS: 207 16:32:11 -8.099635 3.640418 BFGS: 208 16:32:11 -8.047796 3.614709 BFGS: 209 16:32:11 -8.121011 3.626582 BFGS: 210 16:32:11 -8.022115 3.652685 BFGS: 211 16:32:11 -8.099016 3.640172 BFGS: 212 16:32:11 -8.045130 3.614439 BFGS: 213 16:32:11 -8.119970 3.626345 BFGS: 214 16:32:11 -8.019861 3.652450 BFGS: 215 16:32:11 -8.098427 3.639922 BFGS: 216 16:32:11 -8.042449 3.614166 BFGS: 217 16:32:11 -8.118906 3.626104 BFGS: 218 16:32:11 -8.017643 3.652211 BFGS: 219 16:32:11 -8.097867 3.639670 BFGS: 220 16:32:11 -8.039751 3.613890 BFGS: 221 16:32:11 -8.117820 3.625859 BFGS: 222 16:32:11 -8.015463 3.651968 BFGS: 223 16:32:11 -8.097338 3.639414 BFGS: 224 16:32:11 -8.037037 3.613613 BFGS: 225 16:32:11 -8.116710 3.625611 BFGS: 226 16:32:11 -8.013318 3.651721 BFGS: 227 16:32:11 -8.096838 3.639155 BFGS: 228 16:32:11 -8.034307 3.613334 BFGS: 229 16:32:11 -8.115577 3.625359 BFGS: 230 16:32:11 -8.011210 3.651471 BFGS: 231 16:32:11 -8.096368 3.638894 BFGS: 232 16:32:11 -8.031560 3.613052 BFGS: 233 16:32:11 -8.114422 3.625104 BFGS: 234 16:32:11 -8.009137 3.651218 BFGS: 235 16:32:11 -8.095926 3.638630 BFGS: 236 16:32:11 -8.028798 3.612769 BFGS: 237 16:32:11 -8.113244 3.624846 BFGS: 238 16:32:11 -8.007100 3.650961 BFGS: 239 16:32:11 -8.095513 3.638363 BFGS: 240 16:32:11 -8.026018 3.612484 BFGS: 241 16:32:11 -8.112044 3.624586 BFGS: 242 16:32:11 -8.005097 3.650701 BFGS: 243 16:32:11 -8.095129 3.638094 BFGS: 244 16:32:11 -8.023223 3.612197 BFGS: 245 16:32:11 -8.110821 3.624322 BFGS: 246 16:32:11 -8.003128 3.650439 BFGS: 247 16:32:11 -8.094773 3.637822 BFGS: 248 16:32:11 -8.020410 3.612087 BFGS: 249 16:32:11 -8.109580 3.624057 BFGS: 250 16:32:11 -8.001227 3.650173 BFGS: 251 16:32:11 -8.094460 3.637548 BFGS: 252 16:32:11 -8.017604 3.612147 BFGS: 253 16:32:11 -8.108325 3.623791 BFGS: 254 16:32:11 -7.999423 3.649906 BFGS: 255 16:32:11 -8.094202 3.637271 BFGS: 256 16:32:11 -8.014826 3.612202 BFGS: 257 16:32:11 -8.107058 3.623524 BFGS: 258 16:32:11 -7.997714 3.649635 BFGS: 259 16:32:11 -8.093997 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BFGS: 916 16:32:16 -7.836145 3.559318 BFGS: 917 16:32:16 -8.008662 3.554675 BFGS: 918 16:32:16 -7.939032 3.583036 BFGS: 919 16:32:16 -8.113842 3.559013 BFGS: 920 16:32:16 -7.833962 3.559753 BFGS: 921 16:32:16 -8.006835 3.555156 BFGS: 922 16:32:16 -7.939977 3.582903 BFGS: 923 16:32:16 -8.115268 3.558638 BFGS: 924 16:32:16 -7.831884 3.560094 BFGS: 925 16:32:16 -8.005114 3.555523 BFGS: 926 16:32:16 -7.940807 3.582762 BFGS: 927 16:32:16 -8.116575 3.558306 BFGS: 928 16:32:16 -7.829895 3.560353 BFGS: 929 16:32:16 -8.003491 3.555793 BFGS: 930 16:32:16 -7.941530 3.582612 BFGS: 931 16:32:16 -8.117775 3.558012 BFGS: 932 16:32:16 -7.827980 3.560545 BFGS: 933 16:32:16 -8.001954 3.555982 BFGS: 934 16:32:16 -7.942155 3.582452 BFGS: 935 16:32:16 -8.118876 3.557747 BFGS: 936 16:32:16 -7.826123 3.560684 BFGS: 937 16:32:16 -8.000491 3.556110 BFGS: 938 16:32:16 -7.942686 3.582285 BFGS: 939 16:32:16 -8.119891 3.557505 BFGS: 940 16:32:16 -7.824311 3.560784 BFGS: 941 16:32:16 -7.999091 3.556189 BFGS: 942 16:32:16 -7.943129 3.582109 BFGS: 943 16:32:16 -8.120827 3.557278 BFGS: 944 16:32:16 -7.822526 3.560855 BFGS: 945 16:32:16 -7.997741 3.556233 BFGS: 946 16:32:16 -7.943483 3.581925 BFGS: 947 16:32:16 -8.121692 3.557059 BFGS: 948 16:32:16 -7.820750 3.560911 BFGS: 949 16:32:16 -7.996430 3.556254 BFGS: 950 16:32:16 -7.943749 3.581735 BFGS: 951 16:32:17 -8.122494 3.556841 BFGS: 952 16:32:17 -7.818953 3.560968 BFGS: 953 16:32:17 -7.995140 3.556199 BFGS: 954 16:32:17 -7.943926 3.581539 BFGS: 955 16:32:17 -8.123243 3.556619 BFGS: 956 16:32:17 -7.817009 3.561077 BFGS: 957 16:32:17 -7.993804 3.556084 BFGS: 958 16:32:17 -7.944002 3.581345 BFGS: 959 16:32:17 -8.123977 3.556382 BFGS: 960 16:32:17 -7.814316 3.561465 BFGS: 961 16:32:17 -7.992113 3.556073 BFGS: 962 16:32:17 -7.944000 3.581186 BFGS: 963 16:32:17 -8.125000 3.556742 BFGS: 964 16:32:17 -7.819242 3.557911 BFGS: 965 16:32:17 -7.994002 3.553452 BFGS: 966 16:32:17 -7.943681 3.580614 BFGS: 967 16:32:17 -8.123498 3.557568 BFGS: 968 16:32:17 -7.817681 3.556913 BFGS: 969 16:32:17 -7.993810 3.552572 BFGS: 970 16:32:17 -7.944244 3.580269 BFGS: 971 16:32:17 -8.123811 3.557232 BFGS: 972 16:32:17 -7.815700 3.556816 BFGS: 973 16:32:17 -7.992648 3.552584 BFGS: 974 16:32:17 -7.945067 3.580033 BFGS: 975 16:32:17 -8.124819 3.556571 BFGS: 976 16:32:17 -7.813606 3.557037 BFGS: 977 16:32:17 -7.991117 3.552889 BFGS: 978 16:32:17 -7.945913 3.579846 BFGS: 979 16:32:17 -8.126041 3.555845 BFGS: 980 16:32:17 -7.811539 3.557324 BFGS: 981 16:32:17 -7.989500 3.553238 BFGS: 982 16:32:17 -7.946694 3.579677 BFGS: 983 16:32:17 -8.127272 3.555160 BFGS: 984 16:32:17 -7.809551 3.557579 BFGS: 985 16:32:17 -7.987916 3.553536 BFGS: 986 16:32:17 -7.947383 3.579513 BFGS: 987 16:32:17 -8.128437 3.554560 BFGS: 988 16:32:17 -7.807657 3.557770 BFGS: 989 16:32:17 -7.986407 3.553757 BFGS: 990 16:32:17 -7.947976 3.579346 BFGS: 991 16:32:17 -8.129510 3.554057 BFGS: 992 16:32:17 -7.805852 3.557895 BFGS: 993 16:32:17 -7.984985 3.553900 BFGS: 994 16:32:17 -7.948478 3.579175 BFGS: 995 16:32:17 -8.130489 3.553649 BFGS: 996 16:32:17 -7.804127 3.557958 BFGS: 997 16:32:17 -7.983645 3.553912 BFGS: 998 16:32:17 -7.948900 3.578998 BFGS: 999 16:32:17 -8.131385 3.553323 BFGS: 1000 16:32:17 -7.802466 3.557972 BFGS: 1001 16:32:17 -7.982375 3.553800 BFGS: 1002 16:32:17 -7.949257 3.578813 BFGS: 1003 16:32:17 -8.132213 3.553059 BFGS: 1004 16:32:17 -7.800848 3.557950 BFGS: 1005 16:32:17 -7.981159 3.553666 BFGS: 1006 16:32:17 -7.949554 3.578621 BFGS: 1007 16:32:17 -8.132981 3.552839 BFGS: 1008 16:32:17 -7.799264 3.557903 BFGS: 1009 16:32:17 -7.979987 3.553515 BFGS: 1010 16:32:17 -7.949794 3.578423 BFGS: 1011 16:32:17 -8.133696 3.552645 BFGS: 1012 16:32:17 -7.797705 3.557836 BFGS: 1013 16:32:17 -7.978853 3.553352 BFGS: 1014 16:32:17 -7.949978 3.578218 BFGS: 1015 16:32:17 -8.134364 3.552464 BFGS: 1016 16:32:17 -7.796163 3.557757 BFGS: 1017 16:32:17 -7.977750 3.553180 BFGS: 1018 16:32:17 -7.950104 3.578007 BFGS: 1019 16:32:17 -8.134987 3.552282 BFGS: 1020 16:32:17 -7.794629 3.557670 BFGS: 1021 16:32:17 -7.976672 3.553001 BFGS: 1022 16:32:17 -7.950173 3.577790 BFGS: 1023 16:32:17 -8.135568 3.552090 BFGS: 1024 16:32:17 -7.793090 3.557582 BFGS: 1025 16:32:17 -7.975613 3.552817 BFGS: 1026 16:32:17 -7.950182 3.577568 BFGS: 1027 16:32:17 -8.136111 3.551876 BFGS: 1028 16:32:17 -7.791528 3.557500 BFGS: 1029 16:32:17 -7.974562 3.552632 BFGS: 1030 16:32:17 -7.950129 3.577341 BFGS: 1031 16:32:17 -8.136619 3.551630 BFGS: 1032 16:32:17 -7.789916 3.557438 BFGS: 1033 16:32:17 -7.973504 3.552450 BFGS: 1034 16:32:17 -7.950007 3.577111 BFGS: 1035 16:32:17 -8.137099 3.551335 BFGS: 1036 16:32:17 -7.788195 3.557416 BFGS: 1037 16:32:17 -7.972408 3.552278 BFGS: 1038 16:32:17 -7.949805 3.576883 BFGS: 1039 16:32:17 -8.137562 3.550965 BFGS: 1040 16:32:17 -7.786218 3.557488 BFGS: 1041 16:32:18 -7.971197 3.552135 BFGS: 1042 16:32:18 -7.949499 3.576664 BFGS: 1043 16:32:18 -8.138043 3.550433 BFGS: 1044 16:32:18 -7.783369 3.557855 BFGS: 1045 16:32:18 -7.969555 3.552095 BFGS: 1046 16:32:18 -7.947366 3.576566 BFGS: 1047 16:32:18 -8.137908 3.545851 BFGS: 1048 16:32:18 -7.787623 3.559436 BFGS: 1049 16:32:18 -7.971947 3.552690 BFGS: 1050 16:32:18 -7.945351 3.576387 BFGS: 1051 16:32:18 -8.135918 3.542584 BFGS: 1052 16:32:18 -7.787375 3.560403 BFGS: 1053 16:32:18 -7.973000 3.552829 BFGS: 1054 16:32:18 -7.944044 3.576297 BFGS: 1055 16:32:18 -8.134849 3.542796 BFGS: 1056 16:32:18 -7.786833 3.560956 BFGS: 1057 16:32:18 -7.973336 3.552783 BFGS: 1058 16:32:18 -7.943172 3.576235 BFGS: 1059 16:32:18 -8.134314 3.543704 BFGS: 1060 16:32:18 -7.786009 3.561284 BFGS: 1061 16:32:18 -7.973217 3.552645 BFGS: 1062 16:32:18 -7.942620 3.576179 BFGS: 1063 16:32:18 -8.134144 3.544750 BFGS: 1064 16:32:18 -7.784978 3.561480 BFGS: 1065 16:32:18 -7.972792 3.552462 BFGS: 1066 16:32:18 -7.942315 3.576119 BFGS: 1067 16:32:18 -8.134237 3.545773 BFGS: 1068 16:32:18 -7.783801 3.561596 BFGS: 1069 16:32:18 -7.972154 3.552260 BFGS: 1070 16:32:18 -7.942204 3.576051 BFGS: 1071 16:32:18 -8.134526 3.546724 BFGS: 1072 16:32:18 -7.782517 3.561665 BFGS: 1073 16:32:18 -7.971363 3.552051 BFGS: 1074 16:32:18 -7.942248 3.575974 BFGS: 1075 16:32:18 -8.134963 3.547587 BFGS: 1076 16:32:18 -7.781153 3.561707 BFGS: 1077 16:32:18 -7.970457 3.551846 BFGS: 1078 16:32:18 -7.942417 3.575888 BFGS: 1079 16:32:18 -8.135514 3.548344 BFGS: 1080 16:32:18 -7.779701 3.561729 BFGS: 1081 16:32:18 -7.969452 3.551647 BFGS: 1082 16:32:18 -7.942679 3.575790 BFGS: 1083 16:32:18 -8.136160 3.549000 BFGS: 1084 16:32:18 -7.778180 3.561739 BFGS: 1085 16:32:18 -7.968367 3.551457 BFGS: 1086 16:32:18 -7.943023 3.575682 BFGS: 1087 16:32:18 -8.136883 3.549566 BFGS: 1088 16:32:18 -7.776608 3.561744 BFGS: 1089 16:32:18 -7.967218 3.551276 BFGS: 1090 16:32:18 -7.943440 3.575564 BFGS: 1091 16:32:18 -8.137673 3.550050 BFGS: 1092 16:32:18 -7.774996 3.561745 BFGS: 1093 16:32:18 -7.966018 3.551105 BFGS: 1094 16:32:18 -7.943921 3.575438 BFGS: 1095 16:32:18 -8.138519 3.550460 BFGS: 1096 16:32:18 -7.773355 3.561747 BFGS: 1097 16:32:18 -7.964776 3.550944 BFGS: 1098 16:32:18 -7.944460 3.575303 BFGS: 1099 16:32:18 -8.139415 3.550803 BFGS: 1100 16:32:18 -7.771691 3.561750 BFGS: 1101 16:32:18 -7.963500 3.550792 BFGS: 1102 16:32:18 -7.945050 3.575160 BFGS: 1103 16:32:18 -8.140352 3.551067 BFGS: 1104 16:32:18 -7.770011 3.561755 BFGS: 1105 16:32:18 -7.962197 3.550649 BFGS: 1106 16:32:18 -7.945687 3.575011 BFGS: 1107 16:32:18 -8.141325 3.551272 BFGS: 1108 16:32:18 -7.768320 3.561764 BFGS: 1109 16:32:18 -7.960871 3.550514 BFGS: 1110 16:32:18 -7.946365 3.574856 BFGS: 1111 16:32:18 -8.142329 3.551430 BFGS: 1112 16:32:18 -7.766619 3.561776 BFGS: 1113 16:32:18 -7.959526 3.550386 BFGS: 1114 16:32:18 -7.947079 3.574695 BFGS: 1115 16:32:18 -8.143361 3.551546 BFGS: 1116 16:32:18 -7.764912 3.561790 BFGS: 1117 16:32:18 -7.958164 3.550264 BFGS: 1118 16:32:18 -7.947827 3.574530 BFGS: 1119 16:32:18 -8.144417 3.551623 BFGS: 1120 16:32:18 -7.763200 3.561806 BFGS: 1121 16:32:18 -7.956788 3.550148 BFGS: 1122 16:32:18 -7.948606 3.574361 BFGS: 1123 16:32:18 -8.145495 3.551661 BFGS: 1124 16:32:18 -7.761485 3.561824 BFGS: 1125 16:32:18 -7.955400 3.550036 BFGS: 1126 16:32:18 -7.949413 3.574188 BFGS: 1127 16:32:18 -8.146593 3.551660 BFGS: 1128 16:32:18 -7.759769 3.561844 BFGS: 1129 16:32:18 -7.954001 3.549929 BFGS: 1130 16:32:18 -7.950246 3.574011 Minimization stalled after 1131 steps. Maximum force component: 1.6735654699714746 eV/Angstrom Maximum stress component: 0.00017045350825996297 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[4.37222295e-07 1.50957829e-34 2.62809674e-07] [9.99999563e-01 3.93565792e-32 9.99999737e-01] [5.00000437e-01 5.00000000e-01 2.62809674e-07] [4.99999563e-01 5.00000000e-01 9.99999737e-01]] cellpar = Cell([[8.943312488599965, -7.991266083901907e-18, -0.2152259053126793], [-5.112556477270308e-18, 6.576917752943494, -9.203802383383294e-17], [-7.033720307864841, -6.169918902235448e-17, 5.373152867582693]]) forces = [[ 1.67356547e+00 -1.58881072e-17 1.06142142e+00] [-1.67356547e+00 1.58881072e-17 -1.06142142e+00] [ 1.67356547e+00 -1.58881072e-17 1.06142142e+00] [-1.67356547e+00 1.58881072e-17 -1.06142142e+00]] stress = [-2.32079726e-05 1.66217495e-32 -1.70453508e-04 -2.44919404e-23 -6.25932095e-05 -9.16698908e-24] energy per atom = -1.9875615179489623 ===============================================