element(s): ['O', 'Ti'] AFLOW prototype label: AB3_hP8_193_b_g Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2585', '0.93800513', '0.33041384'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33041384 0. 0.25 ]] spacegroup = 193 cell = [[5.2585, 0, 0], [-2.62925, 4.5539945858005, 0], [0, 0, 4.9325]] ========================================= Step Time Energy fmax BFGS: 0 13:02:26 -7.051458 3.089458 BFGS: 1 13:02:26 -7.343232 2.860511 BFGS: 2 13:02:26 -7.639775 2.579497 BFGS: 3 13:02:26 -7.898193 2.289001 BFGS: 4 13:02:26 -8.121076 1.989852 BFGS: 5 13:02:26 -8.309385 1.672698 BFGS: 6 13:02:26 -8.462975 1.360361 BFGS: 7 13:02:26 -8.588567 1.123420 BFGS: 8 13:02:26 -8.689078 0.883006 BFGS: 9 13:02:26 -8.765550 0.657685 BFGS: 10 13:02:26 -8.820293 0.449853 BFGS: 11 13:02:27 -8.856529 0.265370 BFGS: 12 13:02:27 -8.878476 0.323832 BFGS: 13 13:02:27 -8.892877 0.394621 BFGS: 14 13:02:27 -8.910117 0.458653 BFGS: 15 13:02:27 -8.929497 0.511976 BFGS: 16 13:02:27 -8.960000 0.562715 BFGS: 17 13:02:27 -8.980718 0.191257 BFGS: 18 13:02:27 -8.989240 0.345661 BFGS: 19 13:02:27 -8.996892 0.284844 BFGS: 20 13:02:27 -9.001522 0.158627 BFGS: 21 13:02:28 -9.002259 0.134844 BFGS: 22 13:02:28 -9.004068 0.105137 BFGS: 23 13:02:28 -9.008217 0.166574 BFGS: 24 13:02:28 -9.013765 0.212523 BFGS: 25 13:02:28 -9.019843 0.229623 BFGS: 26 13:02:28 -9.025764 0.227408 BFGS: 27 13:02:28 -9.030768 0.212008 BFGS: 28 13:02:28 -9.034182 0.184960 BFGS: 29 13:02:28 -9.036366 0.162693 BFGS: 30 13:02:28 -9.037859 0.187333 BFGS: 31 13:02:28 -9.041344 0.190633 BFGS: 32 13:02:29 -9.045163 0.182347 BFGS: 33 13:02:29 -9.049206 0.195359 BFGS: 34 13:02:29 -9.054210 0.220833 BFGS: 35 13:02:29 -9.061816 0.215510 BFGS: 36 13:02:29 -9.072046 0.208569 BFGS: 37 13:02:29 -9.085517 0.203418 BFGS: 38 13:02:29 -9.102883 0.239242 BFGS: 39 13:02:29 -9.124885 0.328279 BFGS: 40 13:02:29 -9.152257 0.430189 BFGS: 41 13:02:29 -9.185676 0.543318 BFGS: 42 13:02:30 -9.225891 0.676052 BFGS: 43 13:02:30 -9.273811 0.789305 BFGS: 44 13:02:30 -9.327030 0.851657 BFGS: 45 13:02:30 -9.385220 0.921040 BFGS: 46 13:02:30 -9.448511 0.995607 BFGS: 47 13:02:30 -9.517049 1.074361 BFGS: 48 13:02:30 -9.590984 1.157552 BFGS: 49 13:02:30 -9.670577 1.247203 BFGS: 50 13:02:30 -9.756176 1.342822 BFGS: 51 13:02:30 -9.848157 1.444015 BFGS: 52 13:02:31 -9.946914 1.550494 BFGS: 53 13:02:31 -10.052873 1.663157 BFGS: 54 13:02:31 -10.163294 1.624018 BFGS: 55 13:02:31 -10.269539 1.523170 BFGS: 56 13:02:31 -10.371762 1.424426 BFGS: 57 13:02:31 -10.470041 1.326796 BFGS: 58 13:02:31 -10.564527 1.229337 BFGS: 59 13:02:31 -10.655444 1.131978 BFGS: 60 13:02:31 -10.742953 1.040023 BFGS: 61 13:02:31 -10.826911 0.953406 BFGS: 62 13:02:32 -10.907150 0.871521 BFGS: 63 13:02:32 -10.983523 0.794152 BFGS: 64 13:02:32 -11.056017 0.723267 BFGS: 65 13:02:32 -11.124783 0.658797 BFGS: 66 13:02:32 -11.189957 0.599716 BFGS: 67 13:02:32 -11.251661 0.545480 BFGS: 68 13:02:32 -11.309348 0.579941 BFGS: 69 13:02:32 -11.356818 0.777846 BFGS: 70 13:02:32 -11.395772 0.840156 BFGS: 71 13:02:32 -11.430688 0.802513 BFGS: 72 13:02:32 -11.462040 0.740270 BFGS: 73 13:02:33 -11.489983 0.678017 BFGS: 74 13:02:33 -11.514857 0.623226 BFGS: 75 13:02:33 -11.537711 0.566587 BFGS: 76 13:02:33 -11.561091 0.553698 BFGS: 77 13:02:33 -11.585799 0.574766 BFGS: 78 13:02:33 -11.612327 0.656633 BFGS: 79 13:02:33 -11.641167 0.830627 BFGS: 80 13:02:33 -11.672869 0.995390 BFGS: 81 13:02:33 -11.708095 1.151779 BFGS: 82 13:02:33 -11.747638 1.300858 BFGS: 83 13:02:34 -11.792438 1.443712 BFGS: 84 13:02:34 -11.843561 1.581676 BFGS: 85 13:02:34 -11.902172 1.716265 BFGS: 86 13:02:34 -11.969525 1.848822 BFGS: 87 13:02:34 -12.046952 1.980468 BFGS: 88 13:02:34 -12.135862 2.112101 BFGS: 89 13:02:34 -12.237706 2.244468 BFGS: 90 13:02:34 -12.353881 2.378393 BFGS: 91 13:02:34 -12.485798 2.514364 BFGS: 92 13:02:35 -12.634908 2.652491 BFGS: 93 13:02:35 -12.802700 2.792709 BFGS: 94 13:02:35 -12.990705 2.934848 BFGS: 95 13:02:35 -13.200511 3.078581 BFGS: 96 13:02:35 -13.433781 3.223451 BFGS: 97 13:02:35 -13.692206 3.450020 BFGS: 98 13:02:35 -13.969960 3.528522 BFGS: 99 13:02:35 -14.263619 3.723213 BFGS: 100 13:02:35 -14.571391 3.934684 BFGS: 101 13:02:35 -14.891760 4.151800 BFGS: 102 13:02:35 -15.224300 4.369438 BFGS: 103 13:02:35 -15.569190 4.585174 BFGS: 104 13:02:35 -15.926920 4.797768 BFGS: 105 13:02:35 -16.298253 4.999305 BFGS: 106 13:02:36 -16.684219 5.195907 BFGS: 107 13:02:36 -17.088229 5.577327 BFGS: 108 13:02:36 -17.516940 5.964041 BFGS: 109 13:02:36 -17.973598 6.355321 BFGS: 110 13:02:36 -18.461919 6.748894 BFGS: 111 13:02:36 -18.987234 7.232767 BFGS: 112 13:02:36 -19.579706 7.909616 BFGS: 113 13:02:36 -20.565574 6.986045 BFGS: 114 13:02:36 -22.468251 10.598507 BFGS: 115 13:02:36 -23.951764 9.364518 BFGS: 116 13:02:36 -26.374621 9.387446 BFGS: 117 13:02:36 -28.790265 9.302373 BFGS: 118 13:02:37 -31.198952 9.593045 BFGS: 119 13:02:37 -33.615540 9.718132 BFGS: 120 13:02:37 -36.011136 9.612413 BFGS: 121 13:02:37 -38.358491 9.138438 BFGS: 122 13:02:37 -40.611785 7.973885 BFGS: 123 13:02:37 -42.738632 7.415609 BFGS: 124 13:02:37 -44.786193 7.076600 BFGS: 125 13:02:37 -46.740718 6.536460 BFGS: 126 13:02:37 -48.575060 5.774892 BFGS: 127 13:02:37 -50.261251 4.805348 BFGS: 128 13:02:37 -51.773519 3.839213 BFGS: 129 13:02:37 -53.090118 3.414306 BFGS: 130 13:02:37 -54.195919 2.981193 BFGS: 131 13:02:38 -55.078738 2.538331 BFGS: 132 13:02:38 -54.422220 2.825741 BFGS: 133 13:02:38 -54.962128 2.623968 BFGS: 134 13:02:38 -54.781969 2.791411 BFGS: 135 13:02:38 -55.165372 2.589213 BFGS: 136 13:02:38 -54.694499 2.812836 BFGS: 137 13:02:38 -55.201957 2.595609 BFGS: 138 13:02:38 -54.889286 2.833380 BFGS: 139 13:02:38 -55.283336 2.629979 BFGS: 140 13:02:38 -54.948952 2.796357 BFGS: 141 13:02:38 -55.436438 2.573850 BFGS: 142 13:02:38 -55.025766 2.869976 BFGS: 143 13:02:38 -55.426646 2.665975 BFGS: 144 13:02:38 -55.271591 2.747451 BFGS: 145 13:02:39 -55.702446 2.544842 BFGS: 146 13:02:39 -55.301756 2.838053 BFGS: 147 13:02:39 -55.629169 2.674686 BFGS: 148 13:02:39 -55.773104 2.605443 BFGS: 149 13:02:39 -55.947684 2.541720 BFGS: 150 13:02:39 -56.032307 2.526482 BFGS: 151 13:02:39 -56.090804 2.529102 BFGS: 152 13:02:39 -56.155662 2.531626 BFGS: 153 13:02:39 -56.228186 2.533671 BFGS: 154 13:02:39 -56.301623 2.578769 BFGS: 155 13:02:39 -56.376823 2.747794 BFGS: 156 13:02:39 -56.457873 2.930109 BFGS: 157 13:02:39 -56.544694 3.125227 BFGS: 158 13:02:39 -56.637095 3.332688 BFGS: 159 13:02:40 -56.734780 3.552070 BFGS: 160 13:02:40 -56.837334 3.782991 BFGS: 161 13:02:40 -56.944222 4.025111 BFGS: 162 13:02:40 -57.054785 4.278142 BFGS: 163 13:02:40 -57.168238 4.541842 BFGS: 164 13:02:40 -57.283670 4.816014 BFGS: 165 13:02:40 -57.400046 5.100461 BFGS: 166 13:02:40 -57.516225 5.394971 BFGS: 167 13:02:40 -57.631087 5.698909 BFGS: 168 13:02:40 -57.743039 6.012911 BFGS: 169 13:02:40 -57.851183 6.335208 BFGS: 170 13:02:40 -57.954902 6.663201 BFGS: 171 13:02:40 -58.053800 6.992960 BFGS: 172 13:02:40 -58.148170 7.320106 BFGS: 173 13:02:40 -58.238481 7.640622 BFGS: 174 13:02:41 -58.325341 7.950623 BFGS: 175 13:02:41 -58.409327 8.246679 BFGS: 176 13:02:41 -58.490854 8.525989 BFGS: 177 13:02:41 -58.570122 8.786370 BFGS: 178 13:02:41 -58.647120 9.026125 BFGS: 179 13:02:41 -58.721667 9.243896 BFGS: 180 13:02:41 -58.793448 9.438542 BFGS: 181 13:02:41 -58.862055 9.609055 BFGS: 182 13:02:41 -58.926909 9.754502 BFGS: 183 13:02:41 -58.987410 9.873598 BFGS: 184 13:02:41 -59.043004 9.965160 BFGS: 185 13:02:41 -59.093168 10.028311 BFGS: 186 13:02:41 -59.137790 10.063249 BFGS: 187 13:02:41 -59.176784 10.071026 BFGS: 188 13:02:41 -59.210612 10.052059 BFGS: 189 13:02:42 -59.240698 10.005779 BFGS: 190 13:02:42 -59.270437 9.929531 BFGS: 191 13:02:42 -59.306648 9.816575 BFGS: 192 13:02:42 -59.300027 9.650577 BFGS: 193 13:02:42 -59.334486 9.703292 BFGS: 194 13:02:42 -59.369036 9.749818 BFGS: 195 13:02:42 -59.394519 9.769550 BFGS: 196 13:02:42 -59.414373 9.750752 BFGS: 197 13:02:42 -59.434042 9.680129 BFGS: 198 13:02:42 -59.473141 9.483842 BFGS: 199 13:02:42 -59.543100 9.098457 BFGS: 200 13:02:42 -59.673339 8.337683 BFGS: 201 13:02:42 -59.929272 6.394965 BFGS: 202 13:02:42 -60.064343 5.380761 BFGS: 203 13:02:42 -60.118854 5.068102 BFGS: 204 13:02:43 -60.148973 4.916883 BFGS: 205 13:02:43 -60.160929 4.843918 BFGS: 206 13:02:43 -60.162671 4.864536 BFGS: 207 13:02:43 -60.168525 4.970328 BFGS: 208 13:02:43 -60.174553 5.045011 BFGS: 209 13:02:43 -60.198583 5.231900 BFGS: 210 13:02:43 -60.249777 5.450516 BFGS: 211 13:02:43 -60.337988 5.626347 BFGS: 212 13:02:43 -60.479914 5.746644 BFGS: 213 13:02:43 -60.692822 5.796729 BFGS: 214 13:02:43 -60.473374 5.707432 BFGS: 215 13:02:43 -61.133176 3.915968 BFGS: 216 13:02:43 -61.230985 3.244005 BFGS: 217 13:02:43 -61.413008 3.215906 BFGS: 218 13:02:43 -61.611533 3.168522 BFGS: 219 13:02:44 -61.829209 3.097822 BFGS: 220 13:02:44 -61.876598 3.105601 BFGS: 221 13:02:44 -61.978358 3.070684 BFGS: 222 13:02:44 -61.694169 3.231153 BFGS: 223 13:02:44 -61.883461 3.133145 BFGS: 224 13:02:44 -61.406291 3.318608 BFGS: 225 13:02:44 -61.860415 3.134713 BFGS: 226 13:02:44 -61.395773 3.365227 BFGS: 227 13:02:44 -61.841241 3.154564 BFGS: 228 13:02:44 -61.253577 3.404518 BFGS: 229 13:02:44 -61.806157 3.164145 BFGS: 230 13:02:44 -61.218635 3.447783 BFGS: 231 13:02:44 -61.798367 3.176575 BFGS: 232 13:02:45 -61.237691 3.425151 BFGS: 233 13:02:45 -61.805851 3.166028 BFGS: 234 13:02:45 -61.238071 3.445123 BFGS: 235 13:02:45 -61.796984 3.177127 BFGS: 236 13:02:45 -61.254855 3.425858 BFGS: 237 13:02:45 -61.804191 3.167947 BFGS: 238 13:02:45 -61.251036 3.442678 BFGS: 239 13:02:45 -61.797125 3.176930 BFGS: 240 13:02:45 -61.263852 3.426910 BFGS: 241 13:02:45 -61.802430 3.169586 BFGS: 242 13:02:45 -61.260063 3.440620 BFGS: 243 13:02:45 -61.797726 3.176497 BFGS: 244 13:02:46 -61.269049 3.427960 BFGS: 245 13:02:46 -61.800869 3.170929 BFGS: 246 13:02:46 -61.266562 3.438932 BFGS: 247 13:02:46 -61.798415 3.176021 BFGS: 248 13:02:46 -61.272257 3.428905 BFGS: 249 13:02:46 -61.799572 3.172013 BFGS: 250 13:02:46 -61.271350 3.437558 BFGS: 251 13:02:46 -61.799054 3.175576 BFGS: 252 13:02:46 -61.274342 3.429720 BFGS: 253 13:02:46 -61.798528 3.172879 BFGS: 254 13:02:46 -61.274930 3.436444 BFGS: 255 13:02:46 -61.799594 3.175189 BFGS: 256 13:02:46 -61.275761 3.430406 BFGS: 257 13:02:47 -61.797710 3.173567 BFGS: 258 13:02:47 -61.277629 3.435543 BFGS: 259 13:02:47 -61.800025 3.174866 BFGS: 260 13:02:47 -61.276768 3.430976 BFGS: 261 13:02:47 -61.797085 3.174109 BFGS: 262 13:02:47 -61.279671 3.434816 BFGS: 263 13:02:47 -61.800349 3.174605 BFGS: 264 13:02:47 -61.277515 3.431443 BFGS: 265 13:02:47 -61.796620 3.174532 BFGS: 266 13:02:47 -61.281215 3.434230 BFGS: 267 13:02:47 -61.800580 3.174401 BFGS: 268 13:02:47 -61.278093 3.431821 BFGS: 269 13:02:48 -61.796287 3.174857 BFGS: 270 13:02:48 -61.282375 3.433762 BFGS: 271 13:02:48 -61.800729 3.174247 BFGS: 272 13:02:48 -61.278559 3.432125 BFGS: 273 13:02:48 -61.796062 3.175103 BFGS: 274 13:02:48 -61.283240 3.433388 BFGS: 275 13:02:48 -61.800810 3.174135 BFGS: 276 13:02:48 -61.278949 3.432366 BFGS: 277 13:02:48 -61.795923 3.175285 BFGS: 278 13:02:48 -61.283875 3.433092 BFGS: 279 13:02:48 -61.800836 3.174058 BFGS: 280 13:02:48 -61.279288 3.432553 BFGS: 281 13:02:48 -61.795854 3.175416 BFGS: 282 13:02:48 -61.284331 3.432859 BFGS: 283 13:02:49 -61.800818 3.174009 BFGS: 284 13:02:49 -61.279589 3.432698 BFGS: 285 13:02:49 -61.795838 3.175506 BFGS: 286 13:02:49 -61.284648 3.432678 BFGS: 287 13:02:49 -61.800765 3.173985 BFGS: 288 13:02:49 -61.279862 3.432806 BFGS: 289 13:02:49 -61.795864 3.175564 BFGS: 290 13:02:49 -61.284858 3.432540 BFGS: 291 13:02:49 -61.800686 3.173979 BFGS: 292 13:02:49 -61.280114 3.432885 BFGS: 293 13:02:49 -61.795922 3.175596 BFGS: 294 13:02:49 -61.284985 3.432435 BFGS: 295 13:02:49 -61.800588 3.173987 BFGS: 296 13:02:49 -61.280348 3.432941 BFGS: 297 13:02:50 -61.796002 3.175608 BFGS: 298 13:02:50 -61.285049 3.432357 BFGS: 299 13:02:50 -61.800476 3.174007 BFGS: 300 13:02:50 -61.280567 3.432977 BFGS: 301 13:02:50 -61.796099 3.175605 BFGS: 302 13:02:50 -61.285065 3.432301 BFGS: 303 13:02:50 -61.800356 3.174035 BFGS: 304 13:02:50 -61.280773 3.432997 BFGS: 305 13:02:50 -61.796206 3.175591 BFGS: 306 13:02:50 -61.285045 3.432263 BFGS: 307 13:02:50 -61.800231 3.174070 BFGS: 308 13:02:50 -61.280966 3.433006 BFGS: 309 13:02:50 -61.796321 3.175568 BFGS: 310 13:02:50 -61.284999 3.432239 BFGS: 311 13:02:51 -61.800103 3.174108 BFGS: 312 13:02:51 -61.281148 3.433005 BFGS: 313 13:02:51 -61.796438 3.175539 BFGS: 314 13:02:51 -61.284935 3.432225 BFGS: 315 13:02:51 -61.799977 3.174149 BFGS: 316 13:02:51 -61.281318 3.432997 BFGS: 317 13:02:51 -61.796556 3.175506 BFGS: 318 13:02:51 -61.284858 3.432220 BFGS: 319 13:02:51 -61.799853 3.174192 BFGS: 320 13:02:51 -61.281478 3.432984 BFGS: 321 13:02:51 -61.796672 3.175471 BFGS: 322 13:02:51 -61.284773 3.432220 BFGS: 323 13:02:51 -61.799732 3.174235 BFGS: 324 13:02:51 -61.281627 3.432966 BFGS: 325 13:02:51 -61.796785 3.175434 BFGS: 326 13:02:52 -61.284684 3.432226 BFGS: 327 13:02:52 -61.799617 3.174278 BFGS: 328 13:02:52 -61.281766 3.432946 BFGS: 329 13:02:52 -61.796895 3.175397 BFGS: 330 13:02:52 -61.284594 3.432235 BFGS: 331 13:02:52 -61.799506 3.174319 BFGS: 332 13:02:52 -61.281896 3.432923 BFGS: 333 13:02:52 -61.796999 3.175360 BFGS: 334 13:02:52 -61.284503 3.432247 BFGS: 335 13:02:52 -61.799402 3.174360 BFGS: 336 13:02:52 -61.282017 3.432900 BFGS: 337 13:02:52 -61.797098 3.175324 BFGS: 338 13:02:52 -61.284415 3.432260 BFGS: 339 13:02:52 -61.799304 3.174399 BFGS: 340 13:02:52 -61.282129 3.432876 BFGS: 341 13:02:53 -61.797191 3.175289 BFGS: 342 13:02:53 -61.284330 3.432274 BFGS: 343 13:02:53 -61.799212 3.174436 BFGS: 344 13:02:53 -61.282232 3.432852 BFGS: 345 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9858 13:14:52 -61.283364 3.432185 BFGS: 9859 13:14:52 -61.798211 3.174930 BFGS: 9860 13:14:52 -61.283364 3.432185 BFGS: 9861 13:14:52 -61.798211 3.174930 BFGS: 9862 13:14:52 -61.283364 3.432185 BFGS: 9863 13:14:53 -61.798211 3.174930 BFGS: 9864 13:14:53 -61.283364 3.432185 BFGS: 9865 13:14:53 -61.798211 3.174930 BFGS: 9866 13:14:53 -61.283364 3.432185 BFGS: 9867 13:14:53 -61.798211 3.174930 BFGS: 9868 13:14:53 -61.283364 3.432185 BFGS: 9869 13:14:53 -61.798211 3.174930 BFGS: 9870 13:14:53 -61.283364 3.432185 BFGS: 9871 13:14:53 -61.798211 3.174930 BFGS: 9872 13:14:53 -61.283364 3.432185 BFGS: 9873 13:14:53 -61.798211 3.174931 BFGS: 9874 13:14:53 -61.283364 3.432185 BFGS: 9875 13:14:53 -61.798211 3.174931 BFGS: 9876 13:14:53 -61.283364 3.432185 BFGS: 9877 13:14:53 -61.798211 3.174931 BFGS: 9878 13:14:54 -61.283364 3.432185 BFGS: 9879 13:14:54 -61.798211 3.174931 BFGS: 9880 13:14:54 -61.283364 3.432185 BFGS: 9881 13:14:54 -61.798211 3.174931 BFGS: 9882 13:14:54 -61.283364 3.432185 BFGS: 9883 13:14:54 -61.798211 3.174931 BFGS: 9884 13:14:54 -61.283364 3.432185 BFGS: 9885 13:14:54 -61.798211 3.174931 BFGS: 9886 13:14:54 -61.283364 3.432185 BFGS: 9887 13:14:54 -61.798211 3.174931 BFGS: 9888 13:14:54 -61.283364 3.432185 BFGS: 9889 13:14:54 -61.798211 3.174931 BFGS: 9890 13:14:54 -61.283364 3.432185 BFGS: 9891 13:14:54 -61.798211 3.174931 BFGS: 9892 13:14:54 -61.283364 3.432185 BFGS: 9893 13:14:55 -61.798211 3.174931 BFGS: 9894 13:14:55 -61.283364 3.432185 BFGS: 9895 13:14:55 -61.798211 3.174931 BFGS: 9896 13:14:55 -61.283364 3.432185 BFGS: 9897 13:14:55 -61.798211 3.174931 BFGS: 9898 13:14:55 -61.283364 3.432185 BFGS: 9899 13:14:55 -61.798211 3.174931 BFGS: 9900 13:14:55 -61.283364 3.432185 BFGS: 9901 13:14:55 -61.798211 3.174931 BFGS: 9902 13:14:55 -61.283364 3.432185 BFGS: 9903 13:14:55 -61.798211 3.174931 BFGS: 9904 13:14:55 -61.283364 3.432185 BFGS: 9905 13:14:55 -61.798211 3.174931 BFGS: 9906 13:14:55 -61.283364 3.432185 BFGS: 9907 13:14:55 -61.798211 3.174931 BFGS: 9908 13:14:56 -61.283364 3.432185 BFGS: 9909 13:14:56 -61.798211 3.174931 BFGS: 9910 13:14:56 -61.283364 3.432185 BFGS: 9911 13:14:56 -61.798211 3.174931 BFGS: 9912 13:14:56 -61.283364 3.432185 BFGS: 9913 13:14:56 -61.798211 3.174931 BFGS: 9914 13:14:56 -61.283364 3.432185 BFGS: 9915 13:14:56 -61.798211 3.174931 BFGS: 9916 13:14:56 -61.283364 3.432185 BFGS: 9917 13:14:56 -61.798211 3.174931 BFGS: 9918 13:14:56 -61.283364 3.432185 BFGS: 9919 13:14:56 -61.798211 3.174931 BFGS: 9920 13:14:56 -61.283364 3.432185 BFGS: 9921 13:14:56 -61.798211 3.174931 BFGS: 9922 13:14:56 -61.283364 3.432185 BFGS: 9923 13:14:57 -61.798211 3.174931 BFGS: 9924 13:14:57 -61.283364 3.432184 BFGS: 9925 13:14:57 -61.798211 3.174931 BFGS: 9926 13:14:57 -61.283364 3.432184 BFGS: 9927 13:14:57 -61.798211 3.174931 BFGS: 9928 13:14:57 -61.283364 3.432184 BFGS: 9929 13:14:57 -61.798211 3.174931 BFGS: 9930 13:14:57 -61.283364 3.432184 BFGS: 9931 13:14:57 -61.798211 3.174931 BFGS: 9932 13:14:57 -61.283364 3.432184 BFGS: 9933 13:14:57 -61.798211 3.174931 BFGS: 9934 13:14:57 -61.283364 3.432184 BFGS: 9935 13:14:57 -61.798211 3.174931 BFGS: 9936 13:14:57 -61.283364 3.432184 BFGS: 9937 13:14:57 -61.798211 3.174931 BFGS: 9938 13:14:58 -61.283364 3.432184 BFGS: 9939 13:14:58 -61.798211 3.174931 BFGS: 9940 13:14:58 -61.283364 3.432184 BFGS: 9941 13:14:58 -61.798211 3.174931 BFGS: 9942 13:14:58 -61.283364 3.432184 BFGS: 9943 13:14:58 -61.798211 3.174931 BFGS: 9944 13:14:58 -61.283364 3.432184 BFGS: 9945 13:14:58 -61.798211 3.174931 BFGS: 9946 13:14:58 -61.283364 3.432184 BFGS: 9947 13:14:58 -61.798211 3.174931 BFGS: 9948 13:14:58 -61.283364 3.432184 BFGS: 9949 13:14:58 -61.798211 3.174931 BFGS: 9950 13:14:58 -61.283364 3.432184 BFGS: 9951 13:14:59 -61.798211 3.174931 BFGS: 9952 13:14:59 -61.283364 3.432184 BFGS: 9953 13:14:59 -61.798211 3.174931 BFGS: 9954 13:14:59 -61.283364 3.432184 BFGS: 9955 13:14:59 -61.798211 3.174931 BFGS: 9956 13:14:59 -61.283364 3.432184 BFGS: 9957 13:14:59 -61.798211 3.174931 BFGS: 9958 13:14:59 -61.283364 3.432184 BFGS: 9959 13:14:59 -61.798211 3.174931 BFGS: 9960 13:14:59 -61.283364 3.432184 BFGS: 9961 13:14:59 -61.798211 3.174931 BFGS: 9962 13:14:59 -61.283364 3.432184 BFGS: 9963 13:14:59 -61.798211 3.174931 BFGS: 9964 13:14:59 -61.283364 3.432184 BFGS: 9965 13:15:00 -61.798211 3.174931 BFGS: 9966 13:15:00 -61.283364 3.432184 BFGS: 9967 13:15:00 -61.798211 3.174931 BFGS: 9968 13:15:00 -61.283364 3.432184 BFGS: 9969 13:15:00 -61.798211 3.174931 BFGS: 9970 13:15:00 -61.283364 3.432184 BFGS: 9971 13:15:00 -61.798211 3.174931 BFGS: 9972 13:15:00 -61.283364 3.432184 BFGS: 9973 13:15:00 -61.798211 3.174931 BFGS: 9974 13:15:00 -61.283364 3.432184 BFGS: 9975 13:15:00 -61.798211 3.174931 BFGS: 9976 13:15:00 -61.283364 3.432184 BFGS: 9977 13:15:00 -61.798211 3.174931 BFGS: 9978 13:15:00 -61.283364 3.432184 BFGS: 9979 13:15:00 -61.798211 3.174931 BFGS: 9980 13:15:01 -61.283364 3.432184 BFGS: 9981 13:15:01 -61.798211 3.174931 BFGS: 9982 13:15:01 -61.283364 3.432184 BFGS: 9983 13:15:01 -61.798211 3.174931 BFGS: 9984 13:15:01 -61.283364 3.432184 BFGS: 9985 13:15:01 -61.798211 3.174931 BFGS: 9986 13:15:01 -61.283364 3.432184 BFGS: 9987 13:15:01 -61.798211 3.174931 BFGS: 9988 13:15:01 -61.283364 3.432184 BFGS: 9989 13:15:01 -61.798211 3.174931 BFGS: 9990 13:15:01 -61.283364 3.432184 BFGS: 9991 13:15:01 -61.798211 3.174931 BFGS: 9992 13:15:01 -61.283364 3.432184 BFGS: 9993 13:15:01 -61.798211 3.174931 BFGS: 9994 13:15:01 -61.283364 3.432184 BFGS: 9995 13:15:02 -61.798211 3.174931 BFGS: 9996 13:15:02 -61.283364 3.432184 BFGS: 9997 13:15:02 -61.798211 3.174931 BFGS: 9998 13:15:02 -61.283364 3.432184 BFGS: 9999 13:15:02 -61.798211 3.174931 BFGS: 10000 13:15:02 -61.283364 3.432184 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.477963139353349 eV/Angstrom Maximum stress component: 0.00307299333017942 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.00722386 0. 0.25 ] [1. 0.00722386 0.25 ] [0.99277614 0.99277614 0.25 ] [0.99277614 0. 0.75 ] [1. 0.99277614 0.75 ] [0.00722386 0.00722386 0.75 ]] cellpar = Cell([[4.030435414005469, 1.9985445442104773e-16, -1.5419564867185186e-34], [-2.0152177070027344, 3.4904594568411893, 1.166895445530509e-35], [1.1579627829761827e-35, -5.839887292592513e-35, 9.400464767615093]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.47796314e+00 -2.22045707e-16 1.71317081e-34] [ 2.23898157e+00 -3.87802984e+00 -1.29646409e-35] [ 2.23898157e+00 3.87802984e+00 -1.58352440e-34] [ 4.47796314e+00 2.22045707e-16 -1.71317081e-34] [-2.23898157e+00 3.87802984e+00 2.47189935e-30] [-2.23898157e+00 -3.87802984e+00 1.58352440e-34]] stress = [ 1.30385825e-03 1.30385825e-03 3.07299333e-03 -1.00000890e-33 6.94670488e-37 -2.32953021e-19] energy per atom = -7.660420560115281 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0