element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6143', '1.2117331', '1.0891793', '0.33631896', '0.77264968', '0.38291915', '0.58163385'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.77264968 0.38291915 0.58163385] [0. 0.33631896 0.25 ]] spacegroup = 60 cell = [[4.6143, 0, 0], [0, 5.5913, 0], [0, 0, 5.0258]] ========================================= Step Time Energy fmax BFGS: 0 17:14:49 -35.427940 1.860858 BFGS: 1 17:14:50 -35.698441 1.454013 BFGS: 2 17:14:50 -36.179170 1.008735 BFGS: 3 17:14:50 -36.609739 0.959107 BFGS: 4 17:14:50 -36.912396 1.084238 BFGS: 5 17:14:50 -37.250197 1.520730 BFGS: 6 17:14:50 -37.780566 1.670013 BFGS: 7 17:14:50 -38.448964 1.753981 BFGS: 8 17:14:50 -39.213498 1.913429 BFGS: 9 17:14:50 -40.046489 2.001598 BFGS: 10 17:14:51 -40.985584 2.180247 BFGS: 11 17:14:51 -42.084136 2.395790 BFGS: 12 17:14:51 -43.296060 3.076441 BFGS: 13 17:14:51 -44.624091 3.604631 BFGS: 14 17:14:51 -45.904154 3.853525 BFGS: 15 17:14:51 -47.073717 3.967408 BFGS: 16 17:14:52 -48.136988 3.943828 BFGS: 17 17:14:52 -49.099124 3.729173 BFGS: 18 17:14:52 -49.968074 3.469075 BFGS: 19 17:14:52 -50.751343 3.173182 BFGS: 20 17:14:52 -51.457991 2.884933 BFGS: 21 17:14:53 -52.108218 2.863811 BFGS: 22 17:14:53 -52.727032 2.937421 BFGS: 23 17:14:53 -53.326440 2.988315 BFGS: 24 17:14:53 -53.915085 3.252279 BFGS: 25 17:14:53 -54.487537 3.473638 BFGS: 26 17:14:54 -55.044801 3.728801 BFGS: 27 17:14:54 -55.608815 4.012284 BFGS: 28 17:14:54 -56.181629 4.283434 BFGS: 29 17:14:54 -56.732325 4.475507 BFGS: 30 17:14:54 -57.246787 4.653903 BFGS: 31 17:14:54 -57.725238 4.825273 BFGS: 32 17:14:55 -58.178584 4.953453 BFGS: 33 17:14:55 -58.613036 5.035326 BFGS: 34 17:14:55 -59.028377 5.105216 BFGS: 35 17:14:55 -59.427470 5.171091 BFGS: 36 17:14:55 -59.810955 5.238211 BFGS: 37 17:14:55 -60.179426 5.309353 BFGS: 38 17:14:56 -60.534234 5.373398 BFGS: 39 17:14:56 -60.879149 5.427823 BFGS: 40 17:14:56 -61.208689 5.510304 BFGS: 41 17:14:56 -61.531557 5.594841 BFGS: 42 17:14:56 -61.851739 5.669766 BFGS: 43 17:14:56 -62.174361 5.722414 BFGS: 44 17:14:56 -62.496217 5.772667 BFGS: 45 17:14:56 -62.819400 5.817258 BFGS: 46 17:14:56 -63.144948 5.853219 BFGS: 47 17:14:57 -63.473081 5.879571 BFGS: 48 17:14:57 -63.804033 5.894658 BFGS: 49 17:14:57 -64.137950 5.897062 BFGS: 50 17:14:57 -64.475839 5.884923 BFGS: 51 17:14:57 -64.823115 5.858312 BFGS: 52 17:14:57 -65.176612 5.826051 BFGS: 53 17:14:57 -65.532738 5.788804 BFGS: 54 17:14:57 -65.888500 5.746827 BFGS: 55 17:14:57 -66.244067 5.698592 BFGS: 56 17:14:57 -66.600793 5.673513 BFGS: 57 17:14:57 -66.962420 5.714925 BFGS: 58 17:14:57 -67.331543 5.750586 BFGS: 59 17:14:58 -67.704211 5.786454 BFGS: 60 17:14:58 -68.072245 5.827163 BFGS: 61 17:14:58 -68.406358 5.893748 BFGS: 62 17:14:58 -68.716625 5.969571 BFGS: 63 17:14:58 -69.022582 6.054266 BFGS: 64 17:14:58 -69.321883 6.167297 BFGS: 65 17:14:59 -69.615611 6.313824 BFGS: 66 17:14:59 -69.908444 6.453206 BFGS: 67 17:14:59 -70.193997 6.265985 BFGS: 68 17:14:59 -70.481614 6.089330 BFGS: 69 17:14:59 -70.767124 5.916631 BFGS: 70 17:14:59 -71.047737 5.743417 BFGS: 71 17:14:59 -71.321765 5.566527 BFGS: 72 17:14:59 -71.588854 5.381432 BFGS: 73 17:14:59 -71.849175 5.192799 BFGS: 74 17:14:59 -72.102834 5.002477 BFGS: 75 17:14:59 -72.350119 4.809522 BFGS: 76 17:14:59 -72.591036 4.613100 BFGS: 77 17:14:59 -72.825478 4.412395 BFGS: 78 17:14:59 -73.053294 4.206834 BFGS: 79 17:14:59 -73.274344 3.996062 BFGS: 80 17:14:59 -73.490001 3.781918 BFGS: 81 17:14:59 -73.701805 3.573916 BFGS: 82 17:14:59 -73.908962 3.413645 BFGS: 83 17:14:59 -74.118209 3.280976 BFGS: 84 17:14:59 -74.322732 3.127628 BFGS: 85 17:14:59 -74.530934 2.978724 BFGS: 86 17:14:59 -74.754405 2.844997 BFGS: 87 17:14:59 -75.004286 2.743654 BFGS: 88 17:14:59 -75.268712 2.665166 BFGS: 89 17:14:59 -75.533045 2.586312 BFGS: 90 17:14:59 -75.798193 2.594496 BFGS: 91 17:14:59 -76.062231 2.639561 BFGS: 92 17:14:59 -76.323773 2.651836 BFGS: 93 17:14:59 -76.582644 2.639806 BFGS: 94 17:14:59 -76.839568 2.607984 BFGS: 95 17:14:59 -77.094843 2.555817 BFGS: 96 17:14:59 -77.348342 2.484188 BFGS: 97 17:14:59 -77.599668 2.394957 BFGS: 98 17:14:59 -77.848011 2.290226 BFGS: 99 17:14:59 -78.092337 2.176749 BFGS: 100 17:14:59 -78.331708 2.059419 BFGS: 101 17:14:59 -78.565172 1.941209 BFGS: 102 17:14:59 -78.791675 1.821743 BFGS: 103 17:14:59 -79.010185 1.770278 BFGS: 104 17:14:59 -79.220357 1.752994 BFGS: 105 17:14:59 -79.422135 1.725178 BFGS: 106 17:14:59 -79.615579 1.706685 BFGS: 107 17:14:59 -79.800626 1.762194 BFGS: 108 17:14:59 -79.977290 1.808861 BFGS: 109 17:14:59 -80.145707 1.842518 BFGS: 110 17:14:59 -80.306896 1.863745 BFGS: 111 17:14:59 -80.461532 1.871911 BFGS: 112 17:14:59 -80.610234 1.864950 BFGS: 113 17:14:59 -80.753811 1.840448 BFGS: 114 17:14:59 -80.893186 1.793633 BFGS: 115 17:14:59 -81.029728 1.722291 BFGS: 116 17:14:59 -81.165826 1.624709 BFGS: 117 17:14:59 -81.304078 1.495450 BFGS: 118 17:14:59 -81.446887 1.327270 BFGS: 119 17:15:00 -81.591052 1.115719 BFGS: 120 17:15:00 -81.714855 1.560236 BFGS: 121 17:15:00 -81.806813 8.949191 BFGS: 122 17:15:00 -81.399461 18.260502 BFGS: 123 17:15:00 -81.574534 7.156115 BFGS: 124 17:15:00 -81.669598 7.432431 BFGS: 125 17:15:00 -81.883401 4.909555 BFGS: 126 17:15:00 -81.995349 2.384665 BFGS: 127 17:15:00 -82.010711 0.521504 BFGS: 128 17:15:00 -82.026288 0.656767 BFGS: 129 17:15:00 -82.066327 0.468085 BFGS: 130 17:15:00 -82.086017 0.444087 BFGS: 131 17:15:01 -82.088668 3.556315 BFGS: 132 17:15:01 -81.974942 53.328389 BFGS: 133 17:15:01 -81.947264 9.552402 BFGS: 134 17:15:01 -82.053921 13.273549 BFGS: 135 17:15:01 -82.004472 10.216512 BFGS: 136 17:15:01 -82.038257 8.759972 BFGS: 137 17:15:01 -81.894097 24.031918 BFGS: 138 17:15:01 -81.900210 7.857972 BFGS: 139 17:15:02 -81.936560 8.911579 BFGS: 140 17:15:02 -81.947572 10.564206 BFGS: 141 17:15:02 -81.976049 20.673604 BFGS: 142 17:15:02 -81.865065 31.695341 BFGS: 143 17:15:02 -81.878137 14.750769 BFGS: 144 17:15:02 -81.679490 96.817930 BFGS: 145 17:15:02 -81.609977 10.694259 BFGS: 146 17:15:02 -81.771486 20.147296 BFGS: 147 17:15:02 -81.999670 6.611767 BFGS: 148 17:15:02 -82.034866 5.635208 BFGS: 149 17:15:02 -82.051516 3.680999 BFGS: 150 17:15:02 -82.058061 3.086213 BFGS: 151 17:15:02 -81.216819 186.449689 BFGS: 152 17:15:02 -82.043519 3.015549 BFGS: 153 17:15:02 -82.052367 3.447680 BFGS: 154 17:15:02 -82.053206 3.357653 BFGS: 155 17:15:02 -82.058450 2.399949 BFGS: 156 17:15:02 -82.063594 0.690270 BFGS: 157 17:15:02 -82.066947 1.371210 BFGS: 158 17:15:02 -82.068401 1.324065 BFGS: 159 17:15:02 -82.068840 1.291557 BFGS: 160 17:15:02 -82.069476 1.367493 BFGS: 161 17:15:02 -82.070517 1.622357 BFGS: 162 17:15:02 -82.071657 2.046361 BFGS: 163 17:15:02 -82.072507 2.319321 BFGS: 164 17:15:02 -82.073155 2.454830 BFGS: 165 17:15:03 -82.073929 2.470462 BFGS: 166 17:15:03 -82.075063 2.386793 BFGS: 167 17:15:03 -82.076556 2.070362 BFGS: 168 17:15:03 -82.078374 1.989225 BFGS: 169 17:15:03 -82.080922 0.567890 BFGS: 170 17:15:03 -81.911476 491.293054 BFGS: 171 17:15:03 -81.437593 77.733764 BFGS: 172 17:15:03 -81.376424 9.379130 BFGS: 173 17:15:03 -81.684683 10.091269 BFGS: 174 17:15:03 -81.743749 10.886047 BFGS: 175 17:15:03 -81.747472 11.091454 BFGS: 176 17:15:03 -81.760155 12.738026 BFGS: 177 17:15:03 -81.764117 13.497253 BFGS: 178 17:15:03 -81.790931 20.095361 BFGS: 179 17:15:03 -81.024144 100.997982 BFGS: 180 17:15:03 -81.910378 8.703524 BFGS: 181 17:15:03 -81.926773 8.185145 BFGS: 182 17:15:03 -81.972634 5.670196 BFGS: 183 17:15:03 -82.000291 3.800285 BFGS: 184 17:15:03 -82.031064 1.358370 BFGS: 185 17:15:03 -82.037092 0.713156 BFGS: 186 17:15:03 -82.038430 0.664756 BFGS: 187 17:15:03 -82.040222 0.664208 BFGS: 188 17:15:03 -82.043870 0.611172 BFGS: 189 17:15:03 -82.051475 0.560855 BFGS: 190 17:15:03 -82.058390 3.818656 BFGS: 191 17:15:03 -82.063329 0.674763 BFGS: 192 17:15:03 -82.065791 2.269580 BFGS: 193 17:15:03 -82.066115 2.171129 BFGS: 194 17:15:03 -82.066282 2.427416 BFGS: 195 17:15:03 -82.066295 2.389764 BFGS: 196 17:15:03 -82.066635 1.942510 BFGS: 197 17:15:03 -82.067826 0.951147 BFGS: 198 17:15:03 -82.069883 0.472483 BFGS: 199 17:15:03 -82.074604 2.180927 BFGS: 200 17:15:03 -82.080973 3.676799 BFGS: 201 17:15:03 -82.096877 7.584293 BFGS: 202 17:15:03 -81.962929 2.014022 BFGS: 203 17:15:03 -82.069271 2.705220 BFGS: 204 17:15:03 -82.020646 1.670610 BFGS: 205 17:15:03 -82.088333 5.173272 BFGS: 206 17:15:03 -81.933332 1.148287 BFGS: 207 17:15:03 -82.062724 2.738446 BFGS: 208 17:15:03 -81.936039 1.000179 BFGS: 209 17:15:03 -82.068262 1.842392 BFGS: 210 17:15:03 -81.939581 0.841996 BFGS: 211 17:15:03 -82.065850 1.998272 BFGS: 212 17:15:03 -81.950496 0.886337 BFGS: 213 17:15:03 -82.065600 1.666208 BFGS: 214 17:15:03 -81.950938 0.809841 BFGS: 215 17:15:03 -82.067714 1.927129 BFGS: 216 17:15:03 -81.952507 0.850631 BFGS: 217 17:15:04 -82.063920 1.612565 BFGS: 218 17:15:04 -81.955499 0.803709 BFGS: 219 17:15:04 -82.068980 1.936641 BFGS: 220 17:15:04 -81.952401 0.844623 BFGS: 221 17:15:04 -82.062674 1.635185 BFGS: 222 17:15:04 -81.957764 0.810456 BFGS: 223 17:15:04 -82.069882 1.994694 BFGS: 224 17:15:04 -81.951676 0.853712 BFGS: 225 17:15:04 -82.061660 1.699402 BFGS: 226 17:15:04 -81.959002 0.825223 BFGS: 227 17:15:04 -82.070546 2.086207 BFGS: 228 17:15:04 -81.950732 0.871809 BFGS: 229 17:15:04 -82.060772 1.788764 BFGS: 230 17:15:04 -81.959692 0.845622 BFGS: 231 17:15:04 -82.071054 2.202889 BFGS: 232 17:15:04 -81.949673 0.895937 BFGS: 233 17:15:04 -82.059941 1.894842 BFGS: 234 17:15:04 -81.960050 0.870377 BFGS: 235 17:15:04 -82.071464 2.340376 BFGS: 236 17:15:04 -81.948515 0.924556 BFGS: 237 17:15:04 -82.059118 2.013083 BFGS: 238 17:15:04 -81.960192 0.898816 BFGS: 239 17:15:04 -82.071816 2.496753 BFGS: 240 17:15:04 -81.947238 0.956870 BFGS: 241 17:15:04 -82.058265 2.140896 BFGS: 242 17:15:04 -81.960181 0.930615 BFGS: 243 17:15:04 -82.072141 2.671702 BFGS: 244 17:15:04 -81.945812 0.992481 BFGS: 245 17:15:04 -82.057347 2.276670 BFGS: 246 17:15:04 -81.960057 0.965657 BFGS: 247 17:15:04 -82.072464 2.866026 BFGS: 248 17:15:04 -81.944198 1.031206 BFGS: 249 17:15:04 -82.056333 2.419223 BFGS: 250 17:15:04 -81.959845 1.003955 BFGS: 251 17:15:04 -82.072808 3.081452 BFGS: 252 17:15:05 -81.942349 1.072974 BFGS: 253 17:15:05 -82.055190 2.567454 BFGS: 254 17:15:05 -81.959563 1.045607 BFGS: 255 17:15:05 -82.073197 3.320608 BFGS: 256 17:15:05 -81.940209 1.117767 BFGS: 257 17:15:05 -82.053882 2.720079 BFGS: 258 17:15:05 -81.959226 1.090778 BFGS: 259 17:15:05 -82.073658 3.587132 BFGS: 260 17:15:05 -81.937709 1.165570 BFGS: 261 17:15:05 -82.052367 2.875364 BFGS: 262 17:15:05 -81.958852 1.139693 BFGS: 263 17:15:05 -82.074223 3.885866 BFGS: 264 17:15:05 -81.934766 1.216323 BFGS: 265 17:15:05 -82.050590 3.030746 BFGS: 266 17:15:05 -81.958468 1.192632 BFGS: 267 17:15:05 -82.074937 4.223032 BFGS: 268 17:15:05 -81.931282 1.269842 BFGS: 269 17:15:05 -82.048483 3.182204 BFGS: 270 17:15:05 -81.958123 1.249919 BFGS: 271 17:15:06 -82.075858 4.606125 BFGS: 272 17:15:06 -81.927143 1.325649 BFGS: 273 17:15:06 -82.045954 3.323099 BFGS: 274 17:15:06 -81.957912 1.311876 BFGS: 275 17:15:06 -82.077076 5.042659 BFGS: 276 17:15:06 -81.922249 1.382603 BFGS: 277 17:15:06 -82.042876 3.441934 BFGS: 278 17:15:06 -81.958032 1.378688 BFGS: 279 17:15:06 -82.078724 5.535052 BFGS: 280 17:15:06 -81.916578 1.438068 BFGS: 281 17:15:06 -82.039076 3.518189 BFGS: 282 17:15:06 -81.958896 1.450103 BFGS: 283 17:15:06 -82.081025 6.062909 BFGS: 284 17:15:06 -81.910383 1.486163 BFGS: 285 17:15:06 -82.034314 3.515621 BFGS: 286 17:15:06 -81.961346 1.524957 BFGS: 287 17:15:06 -82.084350 6.521819 BFGS: 288 17:15:06 -81.904579 1.514479 BFGS: 289 17:15:06 -82.028301 3.377187 BFGS: 290 17:15:06 -81.966860 1.601243 BFGS: 291 17:15:06 -82.089282 6.466409 BFGS: 292 17:15:06 -81.901083 1.499190 BFGS: 293 17:15:06 -82.021141 3.045389 BFGS: 294 17:15:06 -81.976848 1.677532 BFGS: 295 17:15:06 -82.095951 3.400254 BFGS: 296 17:15:06 -81.902947 1.403628 BFGS: 297 17:15:06 -82.019635 2.676342 BFGS: 298 17:15:06 -81.983822 1.718519 BFGS: 299 17:15:06 -82.098218 2.496675 BFGS: 300 17:15:06 -81.903941 1.353599 BFGS: 301 17:15:06 -82.020455 2.565605 BFGS: 302 17:15:07 -81.985730 1.707111 BFGS: 303 17:15:07 -82.097778 5.185730 BFGS: 304 17:15:07 -81.901509 1.395838 BFGS: 305 17:15:07 -82.012546 2.533429 BFGS: 306 17:15:07 -81.993211 1.786924 BFGS: 307 17:15:07 -82.068564 128.053879 BFGS: 308 17:15:07 -81.996867 1.851549 BFGS: 309 17:15:07 -82.000682 1.884574 BFGS: 310 17:15:07 -81.853331 967.569195 BFGS: 311 17:15:07 -82.007503 1.532047 BFGS: 312 17:15:07 -82.008803 1.442228 BFGS: 313 17:15:07 -82.009762 1.280550 BFGS: 314 17:15:07 -82.009933 1.250518 BFGS: 315 17:15:07 -82.011477 0.997066 BFGS: 316 17:15:07 -82.013732 0.662666 BFGS: 317 17:15:07 -82.017770 0.628733 BFGS: 318 17:15:07 -82.021102 1.156507 BFGS: 319 17:15:07 -82.022979 1.242867 BFGS: 320 17:15:07 -82.023225 1.118272 BFGS: 321 17:15:07 -82.023338 1.078948 BFGS: 322 17:15:07 -82.023861 0.969929 BFGS: 323 17:15:08 -82.024811 0.864413 BFGS: 324 17:15:08 -82.027396 0.704540 BFGS: 325 17:15:08 -82.033415 0.536879 BFGS: 326 17:15:08 -82.046886 1.677298 BFGS: 327 17:15:08 -82.052560 19.735138 BFGS: 328 17:15:08 -81.790912 1.347468 BFGS: 329 17:15:08 -82.033465 0.831509 BFGS: 330 17:15:08 -82.022820 1.014627 BFGS: 331 17:15:08 -82.081121 6.657022 BFGS: 332 17:15:08 -82.051332 0.865117 BFGS: 333 17:15:08 -82.100003 7.110943 BFGS: 334 17:15:08 -82.041959 0.641249 BFGS: 335 17:15:08 -82.087642 0.583054 BFGS: 336 17:15:08 -81.927951 0.728609 BFGS: 337 17:15:08 -82.055010 0.965840 BFGS: 338 17:15:08 -81.972889 0.664123 BFGS: 339 17:15:08 -82.080851 0.553330 BFGS: 340 17:15:08 -81.943398 0.700726 BFGS: 341 17:15:08 -82.058747 1.043718 BFGS: 342 17:15:08 -81.969987 0.663655 BFGS: 343 17:15:08 -82.078373 0.699286 BFGS: 344 17:15:08 -81.948592 0.697129 BFGS: 345 17:15:08 -82.060090 1.074523 BFGS: 346 17:15:08 -81.968968 0.665752 BFGS: 347 17:15:09 -82.077331 0.806857 BFGS: 348 17:15:09 -81.950749 0.699370 BFGS: 349 17:15:09 -82.060612 1.089466 BFGS: 350 17:15:09 -81.968550 0.669831 BFGS: 351 17:15:09 -82.076892 0.896860 BFGS: 352 17:15:09 -81.951675 0.703652 BFGS: 353 17:15:09 -82.060779 1.101002 BFGS: 354 17:15:09 -81.968384 0.675094 BFGS: 355 17:15:09 -82.076733 0.976135 BFGS: 356 17:15:09 -81.952033 0.708867 BFGS: 357 17:15:09 -82.060780 1.113911 BFGS: 358 17:15:09 -81.968339 0.681073 BFGS: 359 17:15:09 -82.076704 1.047578 BFGS: 360 17:15:09 -81.952118 0.714636 BFGS: 361 17:15:09 -82.060702 1.129892 BFGS: 362 17:15:09 -81.968352 0.687533 BFGS: 363 17:15:09 -82.076733 1.112882 BFGS: 364 17:15:09 -81.952070 0.720821 BFGS: 365 17:15:09 -82.060589 1.149370 BFGS: 366 17:15:09 -81.968388 0.694371 BFGS: 367 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17:21:07 -82.046356 3.320849 BFGS: 8602 17:21:07 -81.942371 0.724707 BFGS: 8603 17:21:07 -82.063381 2.385997 BFGS: 8604 17:21:07 -81.928755 0.958821 BFGS: 8605 17:21:07 -82.046336 3.320979 BFGS: 8606 17:21:07 -81.942368 0.724940 BFGS: 8607 17:21:07 -82.063379 2.385166 BFGS: 8608 17:21:07 -81.928736 0.959087 BFGS: 8609 17:21:07 -82.046317 3.321108 BFGS: 8610 17:21:07 -81.942365 0.725173 BFGS: 8611 17:21:07 -82.063377 2.384334 BFGS: 8612 17:21:07 -81.928717 0.959353 BFGS: 8613 17:21:07 -82.046297 3.321238 BFGS: 8614 17:21:07 -81.942362 0.725406 BFGS: 8615 17:21:07 -82.063376 2.383501 BFGS: 8616 17:21:07 -81.928698 0.959619 BFGS: 8617 17:21:07 -82.046278 3.321367 BFGS: 8618 17:21:07 -81.942359 0.725640 BFGS: 8619 17:21:07 -82.063374 2.382666 BFGS: 8620 17:21:07 -81.928679 0.959885 BFGS: 8621 17:21:07 -82.046258 3.321496 BFGS: 8622 17:21:07 -81.942356 0.725875 BFGS: 8623 17:21:07 -82.063373 2.381829 BFGS: 8624 17:21:07 -81.928659 0.960152 BFGS: 8625 17:21:07 -82.046239 3.321625 BFGS: 8626 17:21:07 -81.942353 0.726109 BFGS: 8627 17:21:07 -82.063371 2.380992 BFGS: 8628 17:21:07 -81.928640 0.960419 BFGS: 8629 17:21:07 -82.046219 3.321754 BFGS: 8630 17:21:07 -81.942350 0.726345 BFGS: 8631 17:21:07 -82.063370 2.380152 BFGS: 8632 17:21:07 -81.928621 0.960687 BFGS: 8633 17:21:08 -82.046199 3.321884 BFGS: 8634 17:21:08 -81.942347 0.726580 BFGS: 8635 17:21:08 -82.063368 2.379311 BFGS: 8636 17:21:08 -81.928602 0.960954 BFGS: 8637 17:21:08 -82.046180 3.322013 BFGS: 8638 17:21:08 -81.942344 0.726817 BFGS: 8639 17:21:08 -82.063367 2.378469 BFGS: 8640 17:21:08 -81.928583 0.961223 BFGS: 8641 17:21:08 -82.046160 3.322141 BFGS: 8642 17:21:08 -81.942341 0.727053 BFGS: 8643 17:21:08 -82.063365 2.377625 BFGS: 8644 17:21:08 -81.928564 0.961491 BFGS: 8645 17:21:08 -82.046141 3.322270 BFGS: 8646 17:21:08 -81.942338 0.727290 BFGS: 8647 17:21:08 -82.063364 2.376780 BFGS: 8648 17:21:08 -81.928544 0.961760 BFGS: 8649 17:21:08 -82.046121 3.322399 BFGS: 8650 17:21:08 -81.942335 0.727528 BFGS: 8651 17:21:08 -82.063362 2.375933 BFGS: 8652 17:21:08 -81.928525 0.962029 BFGS: 8653 17:21:08 -82.046101 3.322528 BFGS: 8654 17:21:08 -81.942332 0.727766 BFGS: 8655 17:21:08 -82.063361 2.375084 BFGS: 8656 17:21:08 -81.928506 0.962298 BFGS: 8657 17:21:08 -82.046081 3.322657 BFGS: 8658 17:21:08 -81.942329 0.728004 BFGS: 8659 17:21:08 -82.063359 2.374234 BFGS: 8660 17:21:08 -81.928487 0.962568 BFGS: 8661 17:21:08 -82.046062 3.322786 BFGS: 8662 17:21:08 -81.942326 0.728243 BFGS: 8663 17:21:08 -82.063358 2.373383 BFGS: 8664 17:21:08 -81.928467 0.962838 BFGS: 8665 17:21:08 -82.046042 3.322914 BFGS: 8666 17:21:08 -81.942323 0.728483 BFGS: 8667 17:21:08 -82.063356 2.372530 BFGS: 8668 17:21:08 -81.928448 0.963108 BFGS: 8669 17:21:08 -82.046022 3.323043 BFGS: 8670 17:21:08 -81.942320 0.728723 BFGS: 8671 17:21:08 -82.063355 2.371676 BFGS: 8672 17:21:08 -81.928429 0.963379 BFGS: 8673 17:21:08 -82.046003 3.323171 BFGS: 8674 17:21:08 -81.942317 0.728963 BFGS: 8675 17:21:08 -82.063354 2.370820 BFGS: 8676 17:21:08 -81.928409 0.963650 BFGS: 8677 17:21:08 -82.045983 3.323300 BFGS: 8678 17:21:08 -81.942314 0.729204 BFGS: 8679 17:21:08 -82.063352 2.369963 BFGS: 8680 17:21:08 -81.928390 0.963921 BFGS: 8681 17:21:08 -82.045963 3.323428 BFGS: 8682 17:21:08 -81.942312 0.729445 BFGS: 8683 17:21:08 -82.063351 2.369104 BFGS: 8684 17:21:08 -81.928371 0.964193 BFGS: 8685 17:21:08 -82.045943 3.323557 BFGS: 8686 17:21:08 -81.942309 0.729687 BFGS: 8687 17:21:08 -82.063349 2.368243 BFGS: 8688 17:21:08 -81.928351 0.964465 BFGS: 8689 17:21:08 -82.045923 3.323685 BFGS: 8690 17:21:08 -81.942306 0.729929 BFGS: 8691 17:21:08 -82.063348 2.367382 BFGS: 8692 17:21:08 -81.928332 0.964737 BFGS: 8693 17:21:08 -82.045903 3.323814 BFGS: 8694 17:21:08 -81.942303 0.730172 BFGS: 8695 17:21:08 -82.063347 2.366518 BFGS: 8696 17:21:08 -81.928313 0.965010 BFGS: 8697 17:21:08 -82.045884 3.323942 BFGS: 8698 17:21:08 -81.942300 0.730415 BFGS: 8699 17:21:08 -82.063345 2.365653 BFGS: 8700 17:21:08 -81.928293 0.965282 BFGS: 8701 17:21:08 -82.045864 3.324070 BFGS: 8702 17:21:08 -81.942297 0.730658 BFGS: 8703 17:21:08 -82.063344 2.364787 BFGS: 8704 17:21:08 -81.928274 0.965556 BFGS: 8705 17:21:08 -82.045844 3.324199 BFGS: 8706 17:21:08 -81.942295 0.730903 BFGS: 8707 17:21:08 -82.063342 2.363919 BFGS: 8708 17:21:08 -81.928254 0.965829 BFGS: 8709 17:21:08 -82.045824 3.324327 BFGS: 8710 17:21:08 -81.942292 0.731147 BFGS: 8711 17:21:08 -82.063341 2.363049 BFGS: 8712 17:21:08 -81.928235 0.966103 BFGS: 8713 17:21:08 -82.045804 3.324455 BFGS: 8714 17:21:08 -81.942289 0.731392 BFGS: 8715 17:21:08 -82.063340 2.362178 BFGS: 8716 17:21:08 -81.928215 0.966377 BFGS: 8717 17:21:08 -82.045784 3.324583 BFGS: 8718 17:21:08 -81.942286 0.731638 BFGS: 8719 17:21:08 -82.063338 2.361306 BFGS: 8720 17:21:08 -81.928196 0.966652 BFGS: 8721 17:21:08 -82.045764 3.324712 BFGS: 8722 17:21:08 -81.942283 0.731884 BFGS: 8723 17:21:08 -82.063337 2.360432 BFGS: 8724 17:21:08 -81.928176 0.966927 BFGS: 8725 17:21:08 -82.045744 3.324840 BFGS: 8726 17:21:08 -81.942281 0.732130 BFGS: 8727 17:21:08 -82.063336 2.359556 BFGS: 8728 17:21:08 -81.928157 0.967202 BFGS: 8729 17:21:08 -82.045724 3.324968 BFGS: 8730 17:21:08 -81.942278 0.732377 BFGS: 8731 17:21:08 -82.063335 2.358679 BFGS: 8732 17:21:08 -81.928137 0.967478 BFGS: 8733 17:21:08 -82.045704 3.325096 BFGS: 8734 17:21:08 -81.942275 0.732625 BFGS: 8735 17:21:08 -82.063333 2.357801 BFGS: 8736 17:21:08 -81.928118 0.967754 BFGS: 8737 17:21:08 -82.045684 3.325224 BFGS: 8738 17:21:08 -81.942272 0.732873 BFGS: 8739 17:21:08 -82.063332 2.356921 BFGS: 8740 17:21:08 -81.928098 0.968030 BFGS: 8741 17:21:08 -82.045664 3.325352 BFGS: 8742 17:21:08 -81.942270 0.733121 BFGS: 8743 17:21:08 -82.063331 2.356039 BFGS: 8744 17:21:08 -81.928079 0.968306 BFGS: 8745 17:21:08 -82.045644 3.325480 BFGS: 8746 17:21:08 -81.942267 0.733370 BFGS: 8747 17:21:08 -82.063330 2.355156 BFGS: 8748 17:21:09 -81.928059 0.968583 BFGS: 8749 17:21:09 -82.045624 3.325608 BFGS: 8750 17:21:09 -81.942264 0.733620 BFGS: 8751 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17:21:10 -81.942158 0.745097 BFGS: 8927 17:21:10 -82.063285 2.313821 BFGS: 8928 17:21:10 -81.927161 0.981395 BFGS: 8929 17:21:10 -82.044702 3.331374 BFGS: 8930 17:21:10 -81.942156 0.745369 BFGS: 8931 17:21:10 -82.063284 2.312866 BFGS: 8932 17:21:10 -81.927140 0.981688 BFGS: 8933 17:21:10 -82.044681 3.331503 BFGS: 8934 17:21:10 -81.942153 0.745642 BFGS: 8935 17:21:10 -82.063283 2.311910 BFGS: 8936 17:21:10 -81.927120 0.981981 BFGS: 8937 17:21:10 -82.044660 3.331631 BFGS: 8938 17:21:10 -81.942151 0.745916 BFGS: 8939 17:21:10 -82.063282 2.310952 BFGS: 8940 17:21:10 -81.927100 0.982274 BFGS: 8941 17:21:10 -82.044639 3.331760 BFGS: 8942 17:21:10 -81.942149 0.746191 BFGS: 8943 17:21:10 -82.063282 2.309993 BFGS: 8944 17:21:10 -81.927079 0.982568 BFGS: 8945 17:21:10 -82.044618 3.331889 BFGS: 8946 17:21:10 -81.942147 0.746465 BFGS: 8947 17:21:10 -82.063281 2.309032 BFGS: 8948 17:21:10 -81.927059 0.982863 BFGS: 8949 17:21:10 -82.044597 3.332018 BFGS: 8950 17:21:10 -81.942145 0.746741 BFGS: 8951 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17:21:18 -82.039011 3.367511 BFGS: 9902 17:21:18 -81.942028 0.831538 BFGS: 9903 17:21:18 -82.063495 2.030495 BFGS: 9904 17:21:19 -81.921603 1.065057 BFGS: 9905 17:21:19 -82.038984 3.367695 BFGS: 9906 17:21:19 -81.942030 0.831992 BFGS: 9907 17:21:19 -82.063498 2.029109 BFGS: 9908 17:21:19 -81.921577 1.065457 BFGS: 9909 17:21:19 -82.038958 3.367879 BFGS: 9910 17:21:19 -81.942031 0.832448 BFGS: 9911 17:21:19 -82.063501 2.027721 BFGS: 9912 17:21:19 -81.921551 1.065859 BFGS: 9913 17:21:19 -82.038932 3.368063 BFGS: 9914 17:21:19 -81.942032 0.832904 BFGS: 9915 17:21:19 -82.063503 2.026330 BFGS: 9916 17:21:19 -81.921526 1.066260 BFGS: 9917 17:21:19 -82.038905 3.368248 BFGS: 9918 17:21:19 -81.942034 0.833361 BFGS: 9919 17:21:19 -82.063506 2.024938 BFGS: 9920 17:21:19 -81.921500 1.066663 BFGS: 9921 17:21:19 -82.038879 3.368434 BFGS: 9922 17:21:19 -81.942035 0.833820 BFGS: 9923 17:21:19 -82.063509 2.023544 BFGS: 9924 17:21:19 -81.921474 1.067065 BFGS: 9925 17:21:19 -82.038852 3.368619 BFGS: 9926 17:21:19 -81.942036 0.834279 BFGS: 9927 17:21:19 -82.063512 2.022148 BFGS: 9928 17:21:19 -81.921448 1.067469 BFGS: 9929 17:21:19 -82.038826 3.368806 BFGS: 9930 17:21:19 -81.942038 0.834739 BFGS: 9931 17:21:19 -82.063515 2.020749 BFGS: 9932 17:21:19 -81.921422 1.067873 BFGS: 9933 17:21:19 -82.038799 3.368992 BFGS: 9934 17:21:19 -81.942039 0.835201 BFGS: 9935 17:21:19 -82.063518 2.019349 BFGS: 9936 17:21:19 -81.921397 1.068277 BFGS: 9937 17:21:19 -82.038773 3.369179 BFGS: 9938 17:21:19 -81.942040 0.835663 BFGS: 9939 17:21:19 -82.063521 2.017947 BFGS: 9940 17:21:19 -81.921371 1.068682 BFGS: 9941 17:21:19 -82.038746 3.369367 BFGS: 9942 17:21:19 -81.942042 0.836127 BFGS: 9943 17:21:19 -82.063523 2.016543 BFGS: 9944 17:21:19 -81.921345 1.069087 BFGS: 9945 17:21:19 -82.038719 3.369555 BFGS: 9946 17:21:19 -81.942043 0.836591 BFGS: 9947 17:21:19 -82.063526 2.015136 BFGS: 9948 17:21:19 -81.921319 1.069493 BFGS: 9949 17:21:19 -82.038693 3.369743 BFGS: 9950 17:21:19 -81.942045 0.837056 BFGS: 9951 17:21:19 -82.063529 2.013728 BFGS: 9952 17:21:19 -81.921293 1.069900 BFGS: 9953 17:21:19 -82.038666 3.369932 BFGS: 9954 17:21:19 -81.942046 0.837523 BFGS: 9955 17:21:19 -82.063532 2.012318 BFGS: 9956 17:21:19 -81.921267 1.070307 BFGS: 9957 17:21:19 -82.038639 3.370121 BFGS: 9958 17:21:19 -81.942048 0.837990 BFGS: 9959 17:21:19 -82.063535 2.010906 BFGS: 9960 17:21:19 -81.921241 1.070715 BFGS: 9961 17:21:19 -82.038613 3.370311 BFGS: 9962 17:21:19 -81.942049 0.838459 BFGS: 9963 17:21:19 -82.063538 2.009491 BFGS: 9964 17:21:19 -81.921215 1.071123 BFGS: 9965 17:21:19 -82.038586 3.370501 BFGS: 9966 17:21:19 -81.942051 0.838928 BFGS: 9967 17:21:19 -82.063541 2.008075 BFGS: 9968 17:21:19 -81.921189 1.071532 BFGS: 9969 17:21:19 -82.038559 3.370691 BFGS: 9970 17:21:19 -81.942052 0.839399 BFGS: 9971 17:21:19 -82.063544 2.006657 BFGS: 9972 17:21:19 -81.921162 1.071941 BFGS: 9973 17:21:19 -82.038532 3.370882 BFGS: 9974 17:21:19 -81.942054 0.839870 BFGS: 9975 17:21:20 -82.063547 2.005236 BFGS: 9976 17:21:20 -81.921136 1.072351 BFGS: 9977 17:21:20 -82.038505 3.371074 BFGS: 9978 17:21:20 -81.942056 0.840343 BFGS: 9979 17:21:20 -82.063551 2.003814 BFGS: 9980 17:21:20 -81.921110 1.072762 BFGS: 9981 17:21:20 -82.038479 3.371265 BFGS: 9982 17:21:20 -81.942057 0.840816 BFGS: 9983 17:21:21 -82.063554 2.002390 BFGS: 9984 17:21:21 -81.921084 1.073173 BFGS: 9985 17:21:21 -82.038452 3.371458 BFGS: 9986 17:21:21 -81.942059 0.841291 BFGS: 9987 17:21:22 -82.063557 2.000963 BFGS: 9988 17:21:22 -81.921058 1.073584 BFGS: 9989 17:21:22 -82.038425 3.371650 BFGS: 9990 17:21:22 -81.942060 0.841767 BFGS: 9991 17:21:22 -82.063560 1.999535 BFGS: 9992 17:21:22 -81.921031 1.073996 BFGS: 9993 17:21:23 -82.038398 3.371843 BFGS: 9994 17:21:23 -81.942062 0.842243 BFGS: 9995 17:21:23 -82.063563 1.998104 BFGS: 9996 17:21:23 -81.921005 1.074409 BFGS: 9997 17:21:23 -82.038371 3.372037 BFGS: 9998 17:21:23 -81.942064 0.842721 BFGS: 9999 17:21:23 -82.063566 1.996672 BFGS: 10000 17:21:23 -81.920979 1.074822 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2801904630770982 eV/Angstrom Maximum stress component: 0.03881595424631446 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.92939421e-01 4.38981616e-01 7.44501226e-01] [5.07060579e-01 6.10183841e-02 2.44501226e-01] [7.06057877e-03 4.38981616e-01 7.55498774e-01] [4.92939421e-01 6.10183841e-02 2.55498774e-01] [7.06057877e-03 5.61018384e-01 2.55498774e-01] [4.92939421e-01 9.38981616e-01 7.55498774e-01] [9.92939421e-01 5.61018384e-01 2.44501226e-01] [5.07060579e-01 9.38981616e-01 7.44501226e-01] [5.84468620e-31 4.26347904e-01 2.50000000e-01] [5.00000000e-01 7.36520959e-02 7.50000000e-01] [0.00000000e+00 5.73652096e-01 7.50000000e-01] [5.00000000e-01 9.26347904e-01 2.50000000e-01]] cellpar = Cell([[3.5852595150863538, -4.769369074850649e-35, 0.0], [7.117754865353464e-35, 7.412440326736263, 0.0], [0.0, 0.0, 3.193863504597094]]) forces = [[ 1.28019046e+00 2.26053498e-01 -4.33857769e-01] [-1.28019046e+00 -2.26053498e-01 -4.33857769e-01] [-1.28019046e+00 2.26053498e-01 4.33857769e-01] [ 1.28019046e+00 -2.26053498e-01 4.33857769e-01] [-1.28019046e+00 -2.26053498e-01 4.33857769e-01] [ 1.28019046e+00 2.26053498e-01 4.33857769e-01] [ 1.28019046e+00 -2.26053498e-01 -4.33857769e-01] [-1.28019046e+00 2.26053498e-01 -4.33857769e-01] [ 3.53533707e-30 -1.83468763e-01 2.01561124e-29] [-1.41413377e-30 1.83468763e-01 0.00000000e+00] [-2.82826930e-30 1.83468763e-01 -2.01561124e-29] [-1.76174866e-36 -1.83468763e-01 0.00000000e+00]] stress = [-3.09111337e-02 2.15466046e-02 3.88159542e-02 0.00000000e+00 0.00000000e+00 1.18736143e-31] energy per atom = -6.826748220306949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0