element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:36:09 268.163006 190.559038 BFGS: 1 16:36:09 166.007416 145.890226 BFGS: 2 16:36:09 130.199364 135.744942 BFGS: 3 16:36:09 102.916212 128.044480 BFGS: 4 16:36:09 76.962881 118.101756 BFGS: 5 16:36:09 56.464028 108.481171 BFGS: 6 16:36:09 42.929407 101.290660 BFGS: 7 16:36:10 32.684973 95.405169 BFGS: 8 16:36:10 23.829097 90.013140 BFGS: 9 16:36:10 16.831458 85.549336 BFGS: 10 16:36:10 11.098149 81.756754 BFGS: 11 16:36:10 6.670695 78.732007 BFGS: 12 16:36:10 2.358817 75.725935 BFGS: 13 16:36:10 -1.410020 73.039098 BFGS: 14 16:36:11 -4.475528 70.797243 BFGS: 15 16:36:11 -7.556384 68.520939 BFGS: 16 16:36:11 -10.345314 66.426191 BFGS: 17 16:36:11 -12.691777 64.621831 BFGS: 18 16:36:11 -15.077692 62.779206 BFGS: 19 16:36:11 -17.283308 61.052999 BFGS: 20 16:36:11 -19.186175 59.528981 BFGS: 21 16:36:11 -21.125658 57.975239 BFGS: 22 16:36:11 -22.942143 56.502686 BFGS: 23 16:36:11 -24.649167 55.103878 BFGS: 24 16:36:12 -26.257328 53.772232 BFGS: 25 16:36:12 -27.775093 52.502074 BFGS: 26 16:36:12 -29.210304 51.288534 BFGS: 27 16:36:12 -30.570436 50.127217 BFGS: 28 16:36:12 -31.860649 49.014263 BFGS: 29 16:36:12 -33.087243 47.946206 BFGS: 30 16:36:12 -34.182115 46.966129 BFGS: 31 16:36:12 -35.231009 46.018513 BFGS: 32 16:36:12 -36.309053 45.055061 BFGS: 33 16:36:13 -37.339509 44.125742 BFGS: 34 16:36:13 -38.326723 43.227529 BFGS: 35 16:36:13 -39.273161 42.358841 BFGS: 36 16:36:13 -40.180824 41.518212 BFGS: 37 16:36:13 -41.052170 40.704291 BFGS: 38 16:36:13 -41.888454 39.915786 BFGS: 39 16:36:13 -42.692059 39.151560 BFGS: 40 16:36:14 -43.464631 38.410471 BFGS: 41 16:36:14 -44.207458 37.691500 BFGS: 42 16:36:14 -44.921558 36.993682 BFGS: 43 16:36:14 -45.614516 36.308571 BFGS: 44 16:36:14 -46.287408 35.639514 BFGS: 45 16:36:14 -46.941872 34.989698 BFGS: 46 16:36:14 -47.577910 34.354457 BFGS: 47 16:36:14 -48.196087 33.733428 BFGS: 48 16:36:14 -48.796939 33.126263 BFGS: 49 16:36:14 -49.380473 32.529017 BFGS: 50 16:36:14 -49.948028 31.949205 BFGS: 51 16:36:14 -50.499755 31.382176 BFGS: 52 16:36:14 -51.041105 30.810813 BFGS: 53 16:36:14 -51.566699 30.255448 BFGS: 54 16:36:14 -52.077720 29.716600 BFGS: 55 16:36:14 -52.574242 29.190346 BFGS: 56 16:36:14 -53.056741 28.676296 BFGS: 57 16:36:14 -53.525612 28.174081 BFGS: 58 16:36:14 -53.978619 27.676169 BFGS: 59 16:36:14 -54.421322 27.196405 BFGS: 60 16:36:14 -54.851172 26.727311 BFGS: 61 16:36:15 -55.272524 26.241376 BFGS: 62 16:36:15 -55.683545 25.777066 BFGS: 63 16:36:15 -56.085477 25.297606 BFGS: 64 16:36:15 -56.477845 24.840851 BFGS: 65 16:36:15 -56.860151 24.370298 BFGS: 66 16:36:15 -57.233601 23.923122 BFGS: 67 16:36:15 -57.599901 23.442755 BFGS: 68 16:36:15 -57.959028 22.990979 BFGS: 69 16:36:15 -58.306098 22.554355 BFGS: 70 16:36:15 -58.641711 22.131928 BFGS: 71 16:36:15 -58.966184 21.722867 BFGS: 72 16:36:16 -59.282795 21.331515 BFGS: 73 16:36:16 -59.590095 20.921687 BFGS: 74 16:36:16 -59.892075 20.534592 BFGS: 75 16:36:16 -60.183392 20.132060 BFGS: 76 16:36:16 -60.470367 19.752394 BFGS: 77 16:36:16 -60.747847 19.333909 BFGS: 78 16:36:16 -61.023323 18.945388 BFGS: 79 16:36:16 -61.287047 18.548768 BFGS: 80 16:36:16 -61.546906 18.176033 BFGS: 81 16:36:16 -61.797741 17.816848 BFGS: 82 16:36:16 -62.040027 17.470350 BFGS: 83 16:36:16 -62.274161 17.135766 BFGS: 84 16:36:17 -62.500464 16.812392 BFGS: 85 16:36:17 -62.719132 16.499592 BFGS: 86 16:36:17 -62.926750 16.177289 BFGS: 87 16:36:17 -63.132704 15.873931 BFGS: 88 16:36:17 -63.332186 15.580427 BFGS: 89 16:36:17 -63.524621 15.296265 BFGS: 90 16:36:17 -63.711106 15.020915 BFGS: 91 16:36:17 -63.891418 14.753951 BFGS: 92 16:36:17 -64.065776 14.559240 BFGS: 93 16:36:17 -64.234358 14.386307 BFGS: 94 16:36:18 -64.397346 14.216459 BFGS: 95 16:36:18 -64.554504 14.049624 BFGS: 96 16:36:18 -64.706798 13.885700 BFGS: 97 16:36:18 -64.854000 13.724620 BFGS: 98 16:36:18 -64.996021 13.566297 BFGS: 99 16:36:18 -65.132936 13.410818 BFGS: 100 16:36:18 -65.260140 13.260419 BFGS: 101 16:36:18 -65.388683 13.109235 BFGS: 102 16:36:18 -65.512712 12.960589 BFGS: 103 16:36:18 -65.632271 12.814538 BFGS: 104 16:36:19 -65.742026 12.673460 BFGS: 105 16:36:19 -65.853105 12.531346 BFGS: 106 16:36:19 -65.958955 12.391661 BFGS: 107 16:36:19 -66.062280 12.254239 BFGS: 108 16:36:19 -66.161751 12.119035 BFGS: 109 16:36:19 -66.257362 11.986004 BFGS: 110 16:36:20 -66.349381 11.855102 BFGS: 111 16:36:20 -66.437244 11.726284 BFGS: 112 16:36:20 -66.522221 11.599508 BFGS: 113 16:36:20 -66.603805 11.474733 BFGS: 114 16:36:20 -66.682060 11.351925 BFGS: 115 16:36:21 -66.757067 11.231043 BFGS: 116 16:36:21 -66.828913 11.112051 BFGS: 117 16:36:21 -66.897253 10.994927 BFGS: 118 16:36:21 -66.962969 10.879730 BFGS: 119 16:36:21 -67.020061 10.768798 BFGS: 120 16:36:21 -67.079649 10.656579 BFGS: 121 16:36:21 -67.136434 10.546074 BFGS: 122 16:36:21 -67.190472 10.437249 BFGS: 123 16:36:21 -67.241840 10.330073 BFGS: 124 16:36:21 -67.290584 10.224522 BFGS: 125 16:36:21 -67.336756 10.120561 BFGS: 126 16:36:21 -67.380451 10.018167 BFGS: 127 16:36:22 -67.421674 9.917312 BFGS: 128 16:36:22 -67.459920 9.817969 BFGS: 129 16:36:22 -67.496436 9.720110 BFGS: 130 16:36:22 -67.530525 9.623708 BFGS: 131 16:36:22 -67.558228 9.530844 BFGS: 132 16:36:22 -67.587687 9.437032 BFGS: 133 16:36:22 -67.614638 9.344591 BFGS: 134 16:36:22 -67.639896 9.253513 BFGS: 135 16:36:22 -67.663016 9.163905 BFGS: 136 16:36:22 -67.679086 9.077718 BFGS: 137 16:36:22 -67.697885 8.990250 BFGS: 138 16:36:22 -67.714604 8.904041 BFGS: 139 16:36:22 -67.725448 8.821079 BFGS: 140 16:36:22 -67.738347 8.737055 BFGS: 141 16:36:22 -67.749281 8.654213 BFGS: 142 16:36:22 -67.758707 8.572552 BFGS: 143 16:36:22 -67.766448 8.492044 BFGS: 144 16:36:22 -67.772283 8.412671 BFGS: 145 16:36:23 -67.776771 8.334418 BFGS: 146 16:36:23 -67.779525 8.257274 BFGS: 147 16:36:23 -67.776819 8.183113 BFGS: 148 16:36:23 -67.776304 8.107859 BFGS: 149 16:36:23 -67.774132 8.033648 BFGS: 150 16:36:23 -67.770740 7.960466 BFGS: 151 16:36:23 -67.765938 7.888296 BFGS: 152 16:36:23 -67.759782 7.817121 BFGS: 153 16:36:23 -67.752085 7.746924 BFGS: 154 16:36:23 -67.743293 7.677696 BFGS: 155 16:36:24 -67.733215 7.609421 BFGS: 156 16:36:24 -67.721715 7.542081 BFGS: 157 16:36:24 -67.709149 7.475663 BFGS: 158 16:36:24 -67.695440 7.410152 BFGS: 159 16:36:24 -67.680519 7.345534 BFGS: 160 16:36:24 -67.664482 7.281794 BFGS: 161 16:36:24 -67.647319 7.218919 BFGS: 162 16:36:24 -67.629069 7.156897 BFGS: 163 16:36:24 -67.609756 7.095710 BFGS: 164 16:36:24 -67.589398 7.035349 BFGS: 165 16:36:25 -67.568022 6.975799 BFGS: 166 16:36:25 -67.545471 6.917046 BFGS: 167 16:36:25 -67.522141 6.859079 BFGS: 168 16:36:25 -67.497837 6.801886 BFGS: 169 16:36:25 -67.472629 6.745454 BFGS: 170 16:36:25 -67.446525 6.689768 BFGS: 171 16:36:25 -67.419138 6.634819 BFGS: 172 16:36:25 -67.391221 6.580594 BFGS: 173 16:36:25 -67.363749 6.526443 BFGS: 174 16:36:25 -67.335441 6.473011 BFGS: 175 16:36:25 -67.305931 6.420283 BFGS: 176 16:36:25 -67.275982 6.368253 BFGS: 177 16:36:25 -67.245257 6.316905 BFGS: 178 16:36:25 -67.213775 6.266229 BFGS: 179 16:36:25 -67.181582 6.216217 BFGS: 180 16:36:25 -67.147203 6.167464 BFGS: 181 16:36:25 -67.113068 6.118695 BFGS: 182 16:36:25 -67.078141 6.070559 BFGS: 183 16:36:25 -67.041543 6.023647 BFGS: 184 16:36:25 -67.005663 5.976692 BFGS: 185 16:36:25 -66.969142 5.930334 BFGS: 186 16:36:25 -66.932007 5.884565 BFGS: 187 16:36:25 -66.894316 5.839382 BFGS: 188 16:36:26 -66.854457 5.795366 BFGS: 189 16:36:26 -66.815418 5.751260 BFGS: 190 16:36:26 -66.775804 5.707704 BFGS: 191 16:36:26 -66.735665 5.664689 BFGS: 192 16:36:26 -66.694668 5.622214 BFGS: 193 16:36:26 -66.651929 5.580855 BFGS: 194 16:36:26 -66.610064 5.539368 BFGS: 195 16:36:26 -66.567729 5.498383 BFGS: 196 16:36:26 -66.524909 5.457899 BFGS: 197 16:36:26 -66.481627 5.417905 BFGS: 198 16:36:26 -66.437902 5.378390 BFGS: 199 16:36:26 -66.393537 5.339352 BFGS: 200 16:36:26 -66.348944 5.300781 BFGS: 201 16:36:26 -66.303934 5.262666 BFGS: 202 16:36:26 -66.258454 5.225015 BFGS: 203 16:36:26 -66.211089 5.188394 BFGS: 204 16:36:26 -66.163374 5.152191 BFGS: 205 16:36:26 -66.115303 5.116402 BFGS: 206 16:36:26 -66.066871 5.081013 BFGS: 207 16:36:26 -66.019468 5.045419 BFGS: 208 16:36:26 -65.971730 5.010234 BFGS: 209 16:36:26 -65.923656 4.975455 BFGS: 210 16:36:26 -65.874900 4.941075 BFGS: 211 16:36:26 -65.826193 4.907085 BFGS: 212 16:36:26 -65.777190 4.873478 BFGS: 213 16:36:27 -65.727892 4.840254 BFGS: 214 16:36:27 -65.678120 4.807402 BFGS: 215 16:36:27 -65.628269 4.774926 BFGS: 216 16:36:27 -65.576533 4.743366 BFGS: 217 16:36:27 -65.525556 4.711559 BFGS: 218 16:36:27 -65.474682 4.680101 BFGS: 219 16:36:27 -65.423566 4.648988 BFGS: 220 16:36:27 -65.372217 4.618214 BFGS: 221 16:36:27 -65.320646 4.587783 BFGS: 222 16:36:27 -65.267233 4.558222 BFGS: 223 16:36:27 -65.213848 4.528404 BFGS: 224 16:36:27 -65.163637 4.497920 BFGS: 225 16:36:27 -65.113192 4.467780 BFGS: 226 16:36:27 -65.062500 4.437979 BFGS: 227 16:36:27 -65.011590 4.408510 BFGS: 228 16:36:27 -64.960473 4.379368 BFGS: 229 16:36:27 -64.909123 4.350548 BFGS: 230 16:36:27 -64.857584 4.322045 BFGS: 231 16:36:27 -64.805847 4.293853 BFGS: 232 16:36:27 -64.753982 4.265979 BFGS: 233 16:36:27 -64.698769 4.239274 BFGS: 234 16:36:27 -64.645982 4.211887 BFGS: 235 16:36:27 -64.593036 4.184791 BFGS: 236 16:36:28 -64.540001 4.157990 BFGS: 237 16:36:28 -64.483868 4.132313 BFGS: 238 16:36:28 -64.429981 4.105957 BFGS: 239 16:36:28 -64.375967 4.079874 BFGS: 240 16:36:28 -64.321827 4.054059 BFGS: 241 16:36:28 -64.267564 4.028509 BFGS: 242 16:36:28 -64.213178 4.003218 BFGS: 243 16:36:28 -64.158502 3.978188 BFGS: 244 16:36:28 -64.104942 3.953379 BFGS: 245 16:36:28 -64.046738 3.929557 BFGS: 246 16:36:28 -63.991383 3.905183 BFGS: 247 16:36:28 -63.936217 3.881049 BFGS: 248 16:36:28 -63.879318 3.857927 BFGS: 249 16:36:28 -63.820363 3.834907 BFGS: 250 16:36:28 -63.764447 3.811361 BFGS: 251 16:36:28 -63.708464 3.788042 BFGS: 252 16:36:28 -63.653592 3.764932 BFGS: 253 16:36:28 -63.592458 3.743159 BFGS: 254 16:36:28 -63.535705 3.720348 BFGS: 255 16:36:28 -63.476216 3.698495 BFGS: 256 16:36:28 -63.416677 3.676834 BFGS: 257 16:36:28 -63.360576 3.654503 BFGS: 258 16:36:28 -63.298451 3.633415 BFGS: 259 16:36:28 -63.240609 3.611324 BFGS: 260 16:36:28 -63.182761 3.589435 BFGS: 261 16:36:28 -63.124617 3.567749 BFGS: 262 16:36:28 -63.066737 3.546262 BFGS: 263 16:36:29 -63.008836 3.524971 BFGS: 264 16:36:29 -62.950928 3.503876 BFGS: 265 16:36:29 -62.893018 3.482971 BFGS: 266 16:36:29 -62.835097 3.462257 BFGS: 267 16:36:29 -62.777181 3.441730 BFGS: 268 16:36:29 -62.719254 3.421389 BFGS: 269 16:36:29 -62.661336 3.401230 BFGS: 270 16:36:29 -62.603423 3.381251 BFGS: 271 16:36:29 -62.545339 3.361453 BFGS: 272 16:36:29 -62.487445 3.341829 BFGS: 273 16:36:29 -62.429564 3.322380 BFGS: 274 16:36:29 -62.371169 3.303108 BFGS: 275 16:36:29 -62.314384 3.283626 BFGS: 276 16:36:29 -62.257416 3.264321 BFGS: 277 16:36:29 -62.200648 3.245188 BFGS: 278 16:36:29 -62.143895 3.226227 BFGS: 279 16:36:29 -62.087157 3.207435 BFGS: 280 16:36:29 -62.030434 3.188810 BFGS: 281 16:36:29 -61.973726 3.170351 BFGS: 282 16:36:29 -61.916866 3.152053 BFGS: 283 16:36:29 -61.860204 3.133918 BFGS: 284 16:36:29 -61.803572 3.115942 BFGS: 285 16:36:29 -61.746611 3.098123 BFGS: 286 16:36:29 -61.690036 3.080459 BFGS: 287 16:36:29 -61.633494 3.062949 BFGS: 288 16:36:29 -61.576984 3.045592 BFGS: 289 16:36:29 -61.520514 3.028385 BFGS: 290 16:36:29 -61.464079 3.011326 BFGS: 291 16:36:29 -61.407675 2.994414 BFGS: 292 16:36:29 -61.351316 2.977648 BFGS: 293 16:36:29 -61.295000 2.961024 BFGS: 294 16:36:29 -61.238729 2.944542 BFGS: 295 16:36:29 -61.182500 2.928201 BFGS: 296 16:36:29 -61.126322 2.911998 BFGS: 297 16:36:29 -61.070191 2.895933 BFGS: 298 16:36:30 -61.014104 2.880003 BFGS: 299 16:36:30 -60.958076 2.864207 BFGS: 300 16:36:30 -60.902100 2.848543 BFGS: 301 16:36:30 -60.846174 2.833011 BFGS: 302 16:36:30 -60.790304 2.817608 BFGS: 303 16:36:30 -60.734499 2.802332 BFGS: 304 16:36:30 -60.678740 2.787184 BFGS: 305 16:36:30 -60.622875 2.772158 BFGS: 306 16:36:30 -60.567245 2.757260 BFGS: 307 16:36:30 -60.511672 2.742484 BFGS: 308 16:36:30 -60.456165 2.727830 BFGS: 309 16:36:30 -60.400726 2.713295 BFGS: 310 16:36:30 -60.345349 2.698880 BFGS: 311 16:36:30 -60.290043 2.684582 BFGS: 312 16:36:30 -60.234799 2.670400 BFGS: 313 16:36:30 -60.179629 2.656333 BFGS: 314 16:36:30 -60.124528 2.642380 BFGS: 315 16:36:30 -60.069496 2.628541 BFGS: 316 16:36:30 -60.014542 2.614812 BFGS: 317 16:36:30 -59.959659 2.601194 BFGS: 318 16:36:30 -59.904850 2.587685 BFGS: 319 16:36:31 -59.850119 2.574285 BFGS: 320 16:36:31 -59.795477 2.560977 BFGS: 321 16:36:31 -59.739844 2.548041 BFGS: 322 16:36:31 -59.685365 2.534888 BFGS: 323 16:36:31 -59.630966 2.521839 BFGS: 324 16:36:31 -59.576644 2.508894 BFGS: 325 16:36:31 -59.522405 2.496053 BFGS: 326 16:36:31 -59.468245 2.483313 BFGS: 327 16:36:31 -59.414172 2.470675 BFGS: 328 16:36:31 -59.360178 2.458137 BFGS: 329 16:36:31 -59.306240 2.445682 BFGS: 330 16:36:31 -59.251425 2.433582 BFGS: 331 16:36:31 -59.197735 2.421266 BFGS: 332 16:36:31 -59.144129 2.409048 BFGS: 333 16:36:31 -59.090613 2.396926 BFGS: 334 16:36:31 -59.037179 2.384901 BFGS: 335 16:36:31 -58.983838 2.372970 BFGS: 336 16:36:31 -58.930577 2.361133 BFGS: 337 16:36:31 -58.877406 2.349389 BFGS: 338 16:36:32 -58.824240 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0.000007 BFGS: 9677 16:39:48 -51.668246 0.000007 BFGS: 9678 16:39:48 -51.668246 0.000007 BFGS: 9679 16:39:48 -51.668246 0.000007 BFGS: 9680 16:39:48 -51.668246 0.000007 BFGS: 9681 16:39:48 -51.668246 0.000007 BFGS: 9682 16:39:48 -51.668246 0.000007 BFGS: 9683 16:39:48 -51.666179 0.058034 BFGS: 9684 16:39:48 -51.668246 0.000007 BFGS: 9685 16:39:48 -51.668246 0.000007 BFGS: 9686 16:39:48 -51.668246 0.000007 BFGS: 9687 16:39:48 -51.668246 0.000007 BFGS: 9688 16:39:48 -51.668246 0.000007 BFGS: 9689 16:39:48 -51.668246 0.000007 BFGS: 9690 16:39:48 -51.668246 0.000007 BFGS: 9691 16:39:48 -51.668246 0.000007 BFGS: 9692 16:39:48 -51.668246 0.000007 BFGS: 9693 16:39:49 -51.668246 0.000007 BFGS: 9694 16:39:49 -51.668246 0.000007 BFGS: 9695 16:39:49 -51.668246 0.000007 BFGS: 9696 16:39:49 -51.668246 0.000007 BFGS: 9697 16:39:49 -51.668246 0.000007 BFGS: 9698 16:39:49 -51.668246 0.000007 BFGS: 9699 16:39:49 -51.668246 0.000007 BFGS: 9700 16:39:49 -51.668246 0.000007 BFGS: 9701 16:39:49 -51.668246 0.000007 BFGS: 9702 16:39:49 -51.668246 0.000007 BFGS: 9703 16:39:49 -51.668246 0.000007 BFGS: 9704 16:39:49 -51.668246 0.000007 BFGS: 9705 16:39:49 -51.666179 0.058034 BFGS: 9706 16:39:49 -51.668246 0.000007 BFGS: 9707 16:39:49 -51.668246 0.000007 BFGS: 9708 16:39:49 -51.668246 0.000007 BFGS: 9709 16:39:49 -51.668246 0.000007 BFGS: 9710 16:39:49 -51.668246 0.000007 BFGS: 9711 16:39:49 -51.668246 0.000007 BFGS: 9712 16:39:49 -51.668246 0.000007 BFGS: 9713 16:39:49 -51.666179 0.058034 BFGS: 9714 16:39:49 -51.668246 0.000007 BFGS: 9715 16:39:49 -51.668246 0.000007 BFGS: 9716 16:39:49 -51.668246 0.000007 BFGS: 9717 16:39:49 -51.668246 0.000007 BFGS: 9718 16:39:49 -51.668246 0.000007 BFGS: 9719 16:39:49 -51.668246 0.000007 BFGS: 9720 16:39:49 -51.668246 0.000007 BFGS: 9721 16:39:49 -51.668246 0.000007 BFGS: 9722 16:39:49 -51.668246 0.000007 BFGS: 9723 16:39:49 -51.668246 0.000007 BFGS: 9724 16:39:49 -51.668246 0.000007 BFGS: 9725 16:39:49 -51.668246 0.000007 BFGS: 9726 16:39:49 -51.668246 0.000007 BFGS: 9727 16:39:49 -51.668246 0.000007 BFGS: 9728 16:39:49 -51.666179 0.058034 BFGS: 9729 16:39:49 -51.668246 0.000007 BFGS: 9730 16:39:49 -51.668246 0.000007 BFGS: 9731 16:39:49 -51.668246 0.000007 BFGS: 9732 16:39:49 -51.666179 0.058034 BFGS: 9733 16:39:49 -51.666179 0.058034 BFGS: 9734 16:39:49 -51.668246 0.000007 BFGS: 9735 16:39:49 -51.668246 0.000007 BFGS: 9736 16:39:49 -51.668246 0.000007 BFGS: 9737 16:39:49 -51.668246 0.000007 BFGS: 9738 16:39:49 -51.668246 0.000007 BFGS: 9739 16:39:49 -51.668246 0.000007 BFGS: 9740 16:39:49 -51.668246 0.000007 BFGS: 9741 16:39:49 -51.668246 0.000007 BFGS: 9742 16:39:49 -51.668246 0.000007 BFGS: 9743 16:39:49 -51.668246 0.000007 BFGS: 9744 16:39:49 -51.668246 0.000007 BFGS: 9745 16:39:49 -51.666179 0.058034 BFGS: 9746 16:39:49 -51.668246 0.000007 BFGS: 9747 16:39:49 -51.668246 0.000007 BFGS: 9748 16:39:49 -51.668246 0.000007 BFGS: 9749 16:39:49 -51.668246 0.000007 BFGS: 9750 16:39:49 -51.668246 0.000007 BFGS: 9751 16:39:49 -51.666179 0.058034 BFGS: 9752 16:39:49 -51.668246 0.000007 BFGS: 9753 16:39:49 -51.668246 0.000007 BFGS: 9754 16:39:49 -51.666179 0.058034 BFGS: 9755 16:39:49 -51.668246 0.000007 BFGS: 9756 16:39:49 -51.668246 0.000007 BFGS: 9757 16:39:49 -51.668246 0.000007 BFGS: 9758 16:39:49 -51.668246 0.000007 BFGS: 9759 16:39:49 -51.668246 0.000007 BFGS: 9760 16:39:49 -51.666179 0.058034 BFGS: 9761 16:39:49 -51.668246 0.000007 BFGS: 9762 16:39:49 -51.668246 0.000007 BFGS: 9763 16:39:49 -51.668246 0.000007 BFGS: 9764 16:39:49 -51.668246 0.000007 BFGS: 9765 16:39:49 -51.668246 0.000007 BFGS: 9766 16:39:49 -51.668246 0.000007 BFGS: 9767 16:39:49 -51.668246 0.000007 BFGS: 9768 16:39:49 -51.668246 0.000007 BFGS: 9769 16:39:49 -51.668246 0.000007 BFGS: 9770 16:39:49 -51.668246 0.000007 BFGS: 9771 16:39:49 -51.668246 0.000007 BFGS: 9772 16:39:49 -51.668246 0.000007 BFGS: 9773 16:39:50 -51.668246 0.000007 BFGS: 9774 16:39:50 -51.668246 0.000007 BFGS: 9775 16:39:50 -51.668246 0.000007 BFGS: 9776 16:39:50 -51.668246 0.000007 BFGS: 9777 16:39:50 -51.666179 0.058034 BFGS: 9778 16:39:50 -51.668246 0.000007 BFGS: 9779 16:39:50 -51.668246 0.000007 BFGS: 9780 16:39:50 -51.668246 0.000007 BFGS: 9781 16:39:50 -51.668246 0.000007 BFGS: 9782 16:39:50 -51.668246 0.000007 BFGS: 9783 16:39:50 -51.668246 0.000007 BFGS: 9784 16:39:50 -51.668246 0.000007 BFGS: 9785 16:39:50 -51.666179 0.058034 BFGS: 9786 16:39:50 -51.668246 0.000007 BFGS: 9787 16:39:50 -51.668246 0.000007 BFGS: 9788 16:39:50 -51.668246 0.000007 BFGS: 9789 16:39:50 -51.668246 0.000007 BFGS: 9790 16:39:50 -51.668246 0.000007 BFGS: 9791 16:39:50 -51.668246 0.000007 BFGS: 9792 16:39:50 -51.668246 0.000007 BFGS: 9793 16:39:50 -51.668246 0.000007 BFGS: 9794 16:39:50 -51.668246 0.000007 BFGS: 9795 16:39:50 -51.668246 0.000007 BFGS: 9796 16:39:50 -51.668246 0.000007 BFGS: 9797 16:39:50 -51.668246 0.000007 BFGS: 9798 16:39:50 -51.668246 0.000007 BFGS: 9799 16:39:50 -51.668246 0.000007 BFGS: 9800 16:39:50 -51.668246 0.000007 BFGS: 9801 16:39:50 -51.666179 0.058034 BFGS: 9802 16:39:50 -51.668246 0.000007 BFGS: 9803 16:39:50 -51.668246 0.000007 BFGS: 9804 16:39:50 -51.668246 0.000007 BFGS: 9805 16:39:50 -51.668246 0.000007 BFGS: 9806 16:39:50 -51.668246 0.000007 BFGS: 9807 16:39:50 -51.668246 0.000007 BFGS: 9808 16:39:50 -51.668246 0.000007 BFGS: 9809 16:39:50 -51.668246 0.000007 BFGS: 9810 16:39:50 -51.668246 0.000007 BFGS: 9811 16:39:50 -51.668246 0.000007 BFGS: 9812 16:39:50 -51.668246 0.000007 BFGS: 9813 16:39:50 -51.666179 0.058034 BFGS: 9814 16:39:50 -51.668246 0.000007 BFGS: 9815 16:39:50 -51.668246 0.000007 BFGS: 9816 16:39:50 -51.668246 0.000007 BFGS: 9817 16:39:50 -51.668246 0.000007 BFGS: 9818 16:39:50 -51.668246 0.000007 BFGS: 9819 16:39:50 -51.668246 0.000007 BFGS: 9820 16:39:50 -51.668246 0.000007 BFGS: 9821 16:39:50 -51.666179 0.058034 BFGS: 9822 16:39:50 -51.668246 0.000007 BFGS: 9823 16:39:50 -51.668246 0.000007 BFGS: 9824 16:39:50 -51.668246 0.000007 BFGS: 9825 16:39:50 -51.666179 0.058034 BFGS: 9826 16:39:50 -51.668246 0.000007 BFGS: 9827 16:39:50 -51.668246 0.000007 BFGS: 9828 16:39:50 -51.668246 0.000007 BFGS: 9829 16:39:50 -51.668246 0.000007 BFGS: 9830 16:39:50 -51.668246 0.000007 BFGS: 9831 16:39:50 -51.668246 0.000007 BFGS: 9832 16:39:50 -51.668246 0.000007 BFGS: 9833 16:39:50 -51.668246 0.000007 BFGS: 9834 16:39:50 -51.668246 0.000007 BFGS: 9835 16:39:50 -51.668246 0.000007 BFGS: 9836 16:39:50 -51.668246 0.000007 BFGS: 9837 16:39:50 -51.668246 0.000007 BFGS: 9838 16:39:50 -51.668246 0.000007 BFGS: 9839 16:39:50 -51.668246 0.000007 BFGS: 9840 16:39:50 -51.668246 0.000007 BFGS: 9841 16:39:50 -51.668246 0.000007 BFGS: 9842 16:39:50 -51.668246 0.000007 BFGS: 9843 16:39:50 -51.668246 0.000007 BFGS: 9844 16:39:50 -51.668246 0.000007 BFGS: 9845 16:39:50 -51.668246 0.000007 BFGS: 9846 16:39:50 -51.666179 0.058034 BFGS: 9847 16:39:50 -51.668246 0.000007 BFGS: 9848 16:39:50 -51.668246 0.000007 BFGS: 9849 16:39:50 -51.668246 0.000007 BFGS: 9850 16:39:51 -51.668246 0.000007 BFGS: 9851 16:39:51 -51.666179 0.058034 BFGS: 9852 16:39:51 -51.668246 0.000007 BFGS: 9853 16:39:51 -51.668246 0.000007 BFGS: 9854 16:39:51 -51.668246 0.000007 BFGS: 9855 16:39:51 -51.666179 0.058034 BFGS: 9856 16:39:51 -51.668246 0.000007 BFGS: 9857 16:39:51 -51.668246 0.000007 BFGS: 9858 16:39:51 -51.668246 0.000007 BFGS: 9859 16:39:51 -51.668246 0.000007 BFGS: 9860 16:39:51 -51.668246 0.000007 BFGS: 9861 16:39:51 -51.668246 0.000007 BFGS: 9862 16:39:51 -51.668246 0.000007 BFGS: 9863 16:39:51 -51.668246 0.000007 BFGS: 9864 16:39:51 -51.668246 0.000007 BFGS: 9865 16:39:51 -51.668246 0.000007 BFGS: 9866 16:39:51 -51.668246 0.000007 BFGS: 9867 16:39:51 -51.668246 0.000007 BFGS: 9868 16:39:51 -51.668246 0.000007 BFGS: 9869 16:39:51 -51.668246 0.000007 BFGS: 9870 16:39:51 -51.668246 0.000007 BFGS: 9871 16:39:51 -51.668246 0.000007 BFGS: 9872 16:39:51 -51.668246 0.000007 BFGS: 9873 16:39:51 -51.668246 0.000007 BFGS: 9874 16:39:51 -51.668246 0.000007 BFGS: 9875 16:39:51 -51.666179 0.058034 BFGS: 9876 16:39:51 -51.668246 0.000007 BFGS: 9877 16:39:51 -51.666179 0.058034 BFGS: 9878 16:39:51 -51.668246 0.000007 BFGS: 9879 16:39:51 -51.668246 0.000007 BFGS: 9880 16:39:51 -51.668246 0.000007 BFGS: 9881 16:39:51 -51.668246 0.000007 BFGS: 9882 16:39:51 -51.668246 0.000007 BFGS: 9883 16:39:51 -51.668246 0.000007 BFGS: 9884 16:39:51 -51.668246 0.000007 BFGS: 9885 16:39:51 -51.668246 0.000007 BFGS: 9886 16:39:51 -51.666179 0.058034 BFGS: 9887 16:39:51 -51.668246 0.000007 BFGS: 9888 16:39:51 -51.668246 0.000007 BFGS: 9889 16:39:51 -51.668246 0.000007 BFGS: 9890 16:39:51 -51.668246 0.000007 BFGS: 9891 16:39:51 -51.668246 0.000007 BFGS: 9892 16:39:51 -51.668246 0.000007 BFGS: 9893 16:39:51 -51.668246 0.000007 BFGS: 9894 16:39:51 -51.666179 0.058034 BFGS: 9895 16:39:51 -51.668246 0.000007 BFGS: 9896 16:39:51 -51.668246 0.000007 BFGS: 9897 16:39:51 -51.668246 0.000007 BFGS: 9898 16:39:51 -51.668246 0.000007 BFGS: 9899 16:39:51 -51.668246 0.000007 BFGS: 9900 16:39:51 -51.668246 0.000007 BFGS: 9901 16:39:51 -51.668246 0.000007 BFGS: 9902 16:39:51 -51.666179 0.058034 BFGS: 9903 16:39:51 -51.668246 0.000007 BFGS: 9904 16:39:51 -51.666179 0.058034 BFGS: 9905 16:39:51 -51.668246 0.000007 BFGS: 9906 16:39:51 -51.668246 0.000007 BFGS: 9907 16:39:51 -51.668246 0.000007 BFGS: 9908 16:39:51 -51.668246 0.000007 BFGS: 9909 16:39:51 -51.668246 0.000007 BFGS: 9910 16:39:51 -51.668246 0.000007 BFGS: 9911 16:39:51 -51.668246 0.000007 BFGS: 9912 16:39:51 -51.666179 0.058034 BFGS: 9913 16:39:51 -51.668246 0.000007 BFGS: 9914 16:39:51 -51.668246 0.000007 BFGS: 9915 16:39:51 -51.668246 0.000007 BFGS: 9916 16:39:51 -51.668246 0.000007 BFGS: 9917 16:39:51 -51.668246 0.000007 BFGS: 9918 16:39:51 -51.668246 0.000007 BFGS: 9919 16:39:51 -51.668246 0.000007 BFGS: 9920 16:39:51 -51.668246 0.000007 BFGS: 9921 16:39:51 -51.668246 0.000007 BFGS: 9922 16:39:51 -51.668246 0.000007 BFGS: 9923 16:39:51 -51.668246 0.000007 BFGS: 9924 16:39:52 -51.668246 0.000007 BFGS: 9925 16:39:52 -51.668246 0.000007 BFGS: 9926 16:39:52 -51.668246 0.000007 BFGS: 9927 16:39:52 -51.668246 0.000007 BFGS: 9928 16:39:52 -51.668246 0.000007 BFGS: 9929 16:39:52 -51.668246 0.000007 BFGS: 9930 16:39:52 -51.666179 0.058034 BFGS: 9931 16:39:52 -51.668246 0.000007 BFGS: 9932 16:39:52 -51.668246 0.000007 BFGS: 9933 16:39:52 -51.668246 0.000007 BFGS: 9934 16:39:52 -51.668246 0.000007 BFGS: 9935 16:39:52 -51.668246 0.000007 BFGS: 9936 16:39:52 -51.666179 0.058034 BFGS: 9937 16:39:52 -51.668246 0.000007 BFGS: 9938 16:39:52 -51.666179 0.058034 BFGS: 9939 16:39:52 -51.668246 0.000007 BFGS: 9940 16:39:52 -51.668246 0.000007 BFGS: 9941 16:39:52 -51.668246 0.000007 BFGS: 9942 16:39:52 -51.668246 0.000007 BFGS: 9943 16:39:52 -51.668246 0.000007 BFGS: 9944 16:39:52 -51.668246 0.000007 BFGS: 9945 16:39:52 -51.668246 0.000007 BFGS: 9946 16:39:52 -51.668246 0.000007 BFGS: 9947 16:39:52 -51.668246 0.000007 BFGS: 9948 16:39:52 -51.668246 0.000007 BFGS: 9949 16:39:52 -51.666179 0.058034 BFGS: 9950 16:39:52 -51.668246 0.000007 BFGS: 9951 16:39:52 -51.668246 0.000007 BFGS: 9952 16:39:52 -51.668246 0.000007 BFGS: 9953 16:39:52 -51.668246 0.000007 BFGS: 9954 16:39:52 -51.668246 0.000007 BFGS: 9955 16:39:52 -51.668246 0.000007 BFGS: 9956 16:39:52 -51.668246 0.000007 BFGS: 9957 16:39:52 -51.668246 0.000007 BFGS: 9958 16:39:52 -51.668246 0.000007 BFGS: 9959 16:39:52 -51.666179 0.058034 BFGS: 9960 16:39:52 -51.668246 0.000007 BFGS: 9961 16:39:52 -51.668246 0.000007 BFGS: 9962 16:39:52 -51.668246 0.000007 BFGS: 9963 16:39:52 -51.668246 0.000007 BFGS: 9964 16:39:52 -51.668246 0.000007 BFGS: 9965 16:39:52 -51.668246 0.000007 BFGS: 9966 16:39:52 -51.668246 0.000007 BFGS: 9967 16:39:52 -51.668246 0.000007 BFGS: 9968 16:39:52 -51.668246 0.000007 BFGS: 9969 16:39:52 -51.668246 0.000007 BFGS: 9970 16:39:52 -51.668246 0.000007 BFGS: 9971 16:39:52 -51.668246 0.000007 BFGS: 9972 16:39:52 -51.668246 0.000007 BFGS: 9973 16:39:52 -51.668246 0.000007 BFGS: 9974 16:39:52 -51.666179 0.058034 BFGS: 9975 16:39:52 -51.668246 0.000007 BFGS: 9976 16:39:52 -51.668246 0.000007 BFGS: 9977 16:39:52 -51.668246 0.000007 BFGS: 9978 16:39:52 -51.668246 0.000007 BFGS: 9979 16:39:52 -51.668246 0.000007 BFGS: 9980 16:39:52 -51.668246 0.000007 BFGS: 9981 16:39:52 -51.668246 0.000007 BFGS: 9982 16:39:52 -51.668246 0.000007 BFGS: 9983 16:39:52 -51.668246 0.000007 BFGS: 9984 16:39:52 -51.668246 0.000007 BFGS: 9985 16:39:52 -51.668246 0.000007 BFGS: 9986 16:39:52 -51.666179 0.058034 BFGS: 9987 16:39:52 -51.668246 0.000007 BFGS: 9988 16:39:52 -51.668246 0.000007 BFGS: 9989 16:39:52 -51.668246 0.000007 BFGS: 9990 16:39:52 -51.668246 0.000007 BFGS: 9991 16:39:52 -51.668246 0.000007 BFGS: 9992 16:39:52 -51.668246 0.000007 BFGS: 9993 16:39:52 -51.668246 0.000007 BFGS: 9994 16:39:52 -51.668246 0.000007 BFGS: 9995 16:39:52 -51.668246 0.000007 BFGS: 9996 16:39:52 -51.668246 0.000007 BFGS: 9997 16:39:52 -51.666179 0.058034 BFGS: 9998 16:39:53 -51.666179 0.058034 BFGS: 9999 16:39:53 -51.668246 0.000007 BFGS: 10000 16:39:53 -51.668246 0.000007 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.247244565040484e-08 eV/Angstrom Maximum stress component: 3.318412726332276e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.84590832e-30 6.26007080e-01 2.50000000e-01] [0.00000000e+00 3.73992920e-01 7.50000000e-01] [5.00000000e-01 1.26007080e-01 2.50000000e-01] [5.00000000e-01 8.73992920e-01 7.50000000e-01] [3.29432372e-01 3.75543807e-01 2.50000000e-01] [6.70567628e-01 6.24456193e-01 7.50000000e-01] [6.70567628e-01 3.75543807e-01 2.50000000e-01] [3.29432372e-01 6.24456193e-01 7.50000000e-01] [8.29432372e-01 8.75543807e-01 2.50000000e-01] [1.70567628e-01 1.24456193e-01 7.50000000e-01] [1.70567628e-01 8.75543807e-01 2.50000000e-01] [8.29432372e-01 1.24456193e-01 7.50000000e-01]] cellpar = Cell([[17.179712126819783, 6.431413163844803e-34, 0.0], [4.4009803013806205e-34, 21.758629381012554, 0.0], [0.0, 0.0, 6.251888901125133]]) forces = [[ 1.05878150e-31 -2.12428988e-09 0.00000000e+00] [-5.29390752e-32 2.12428988e-09 0.00000000e+00] [-4.29666674e-44 -2.12428988e-09 -6.02035002e-34] [ 4.29666674e-44 2.12428988e-09 6.02035002e-34] [-5.25245113e-09 1.24724457e-08 1.20407000e-33] [ 5.25245113e-09 -1.24724457e-08 -1.20407000e-33] [ 5.25245113e-09 1.24724457e-08 0.00000000e+00] [-5.25245113e-09 -1.24724457e-08 0.00000000e+00] [-5.25245113e-09 1.24724457e-08 6.02035002e-34] [ 5.25245113e-09 -1.24724457e-08 -6.02035002e-34] [ 5.25245113e-09 1.24724457e-08 6.02035002e-34] [-5.25245113e-09 -1.24724457e-08 -6.02035002e-34]] stress = [3.30663505e-08 3.21607485e-08 3.31841273e-08 0.00000000e+00 0.00000000e+00 1.64870539e-35] energy per atom = -4.3056871663487675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0