element(s): ['O', 'Ti'] AFLOW prototype label: AB3_hP16_163_ac_i Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2415', '1.8524087', '0.32915991', '0.33398421', '0.11725308'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33398421 0.0048243 0.61725308]] spacegroup = 163 cell = [[5.2415, 0, 0], [-2.62075, 4.5392721539361, 0], [0, 0, 9.7094]] ========================================= Step Time Energy fmax BFGS: 0 13:02:26 -18.633411 3.141348 BFGS: 1 13:02:26 -19.181494 3.017550 BFGS: 2 13:02:26 -19.796433 2.874133 BFGS: 3 13:02:26 -20.413768 2.728294 BFGS: 4 13:02:26 -21.033284 2.583424 BFGS: 5 13:02:26 -21.655608 2.442154 BFGS: 6 13:02:26 -22.281455 2.305425 BFGS: 7 13:02:26 -22.910547 2.172693 BFGS: 8 13:02:26 -23.541889 2.046878 BFGS: 9 13:02:26 -24.154381 1.902627 BFGS: 10 13:02:26 -24.722789 1.843647 BFGS: 11 13:02:26 -25.305172 1.941735 BFGS: 12 13:02:27 -25.913302 2.075253 BFGS: 13 13:02:27 -26.559728 2.235053 BFGS: 14 13:02:27 -27.260333 2.387890 BFGS: 15 13:02:27 -28.017593 2.532832 BFGS: 16 13:02:27 -28.830307 2.667324 BFGS: 17 13:02:27 -29.695659 2.789358 BFGS: 18 13:02:27 -30.608405 2.896953 BFGS: 19 13:02:27 -31.562421 2.989236 BFGS: 20 13:02:27 -32.553177 3.078688 BFGS: 21 13:02:27 -33.578984 3.164476 BFGS: 22 13:02:27 -34.637900 3.236748 BFGS: 23 13:02:27 -35.724528 3.277543 BFGS: 24 13:02:27 -36.835639 3.287242 BFGS: 25 13:02:28 -37.950231 3.280139 BFGS: 26 13:02:28 -39.058426 3.249548 BFGS: 27 13:02:28 -40.151574 3.191670 BFGS: 28 13:02:28 -41.219386 3.110955 BFGS: 29 13:02:28 -42.260789 3.012511 BFGS: 30 13:02:28 -43.271537 2.887694 BFGS: 31 13:02:28 -44.246496 2.735513 BFGS: 32 13:02:28 -45.180267 2.510813 BFGS: 33 13:02:28 -46.072668 2.674755 BFGS: 34 13:02:28 -46.915453 2.942782 BFGS: 35 13:02:28 -47.727111 3.123659 BFGS: 36 13:02:28 -48.498899 3.276716 BFGS: 37 13:02:28 -49.233762 3.417909 BFGS: 38 13:02:28 -49.939376 3.562014 BFGS: 39 13:02:29 -50.622367 3.697897 BFGS: 40 13:02:29 -51.299654 3.809742 BFGS: 41 13:02:29 -51.970009 3.916602 BFGS: 42 13:02:29 -52.636896 4.014600 BFGS: 43 13:02:29 -53.303160 4.106924 BFGS: 44 13:02:29 -53.970437 4.185303 BFGS: 45 13:02:29 -54.642161 4.260186 BFGS: 46 13:02:29 -55.313215 4.316341 BFGS: 47 13:02:29 -55.978802 4.358455 BFGS: 48 13:02:29 -56.638385 4.388631 BFGS: 49 13:02:29 -57.289425 4.406411 BFGS: 50 13:02:29 -57.925398 4.412455 BFGS: 51 13:02:29 -58.542950 4.407712 BFGS: 52 13:02:30 -59.141719 4.394033 BFGS: 53 13:02:30 -59.728022 4.352424 BFGS: 54 13:02:30 -60.300588 4.306962 BFGS: 55 13:02:30 -60.858631 4.257081 BFGS: 56 13:02:30 -61.401566 4.201970 BFGS: 57 13:02:30 -61.929517 4.141494 BFGS: 58 13:02:30 -62.442737 4.079444 BFGS: 59 13:02:30 -62.940737 4.023976 BFGS: 60 13:02:30 -63.423007 3.963381 BFGS: 61 13:02:30 -63.886031 3.899000 BFGS: 62 13:02:30 -64.331884 3.830017 BFGS: 63 13:02:30 -64.762178 3.756374 BFGS: 64 13:02:30 -65.179178 3.658945 BFGS: 65 13:02:31 -65.594836 3.534575 BFGS: 66 13:02:31 -66.013364 3.413342 BFGS: 67 13:02:31 -66.428477 3.297694 BFGS: 68 13:02:31 -66.839422 3.188846 BFGS: 69 13:02:31 -67.245949 3.087376 BFGS: 70 13:02:31 -67.647797 2.993689 BFGS: 71 13:02:31 -68.044672 2.908098 BFGS: 72 13:02:31 -68.436255 2.830861 BFGS: 73 13:02:31 -68.822745 2.762170 BFGS: 74 13:02:31 -69.204595 2.702109 BFGS: 75 13:02:31 -69.582254 2.650587 BFGS: 76 13:02:31 -69.956598 2.599327 BFGS: 77 13:02:31 -70.331233 2.588784 BFGS: 78 13:02:32 -70.713891 2.739076 BFGS: 79 13:02:32 -71.106034 2.882815 BFGS: 80 13:02:32 -71.508337 3.021034 BFGS: 81 13:02:32 -71.921569 3.152433 BFGS: 82 13:02:32 -72.346300 3.274336 BFGS: 83 13:02:32 -72.782371 3.374157 BFGS: 84 13:02:32 -73.229710 3.458951 BFGS: 85 13:02:32 -73.688244 3.530778 BFGS: 86 13:02:32 -74.158392 3.595312 BFGS: 87 13:02:32 -74.641002 3.652207 BFGS: 88 13:02:32 -75.138009 3.715764 BFGS: 89 13:02:32 -75.651302 3.773172 BFGS: 90 13:02:32 -76.182569 3.824250 BFGS: 91 13:02:32 -76.733818 3.869450 BFGS: 92 13:02:32 -77.303319 3.909019 BFGS: 93 13:02:33 -77.889670 3.943536 BFGS: 94 13:02:33 -78.493359 3.962911 BFGS: 95 13:02:33 -79.117822 4.072673 BFGS: 96 13:02:33 -79.780297 4.183520 BFGS: 97 13:02:33 -80.482009 4.290245 BFGS: 98 13:02:33 -81.233254 4.481107 BFGS: 99 13:02:33 -82.049821 4.660698 BFGS: 100 13:02:33 -82.929356 4.824485 BFGS: 101 13:02:33 -83.859520 4.953175 BFGS: 102 13:02:33 -84.839563 5.065610 BFGS: 103 13:02:33 -85.863547 5.155920 BFGS: 104 13:02:33 -86.931165 5.317779 BFGS: 105 13:02:33 -88.055275 5.483337 BFGS: 106 13:02:33 -89.227562 5.596169 BFGS: 107 13:02:34 -90.443027 5.658486 BFGS: 108 13:02:34 -91.694793 5.658880 BFGS: 109 13:02:34 -92.990533 5.613115 BFGS: 110 13:02:34 -94.312624 5.511859 BFGS: 111 13:02:34 -95.633030 5.330864 BFGS: 112 13:02:34 -96.923337 5.077223 BFGS: 113 13:02:34 -98.126014 4.738045 BFGS: 114 13:02:34 -99.224154 4.305210 BFGS: 115 13:02:34 -100.215506 3.959417 BFGS: 116 13:02:34 -101.107855 3.955602 BFGS: 117 13:02:34 -101.911248 3.944825 BFGS: 118 13:02:34 -102.632136 3.925535 BFGS: 119 13:02:35 -103.276133 3.896786 BFGS: 120 13:02:35 -103.856476 3.859353 BFGS: 121 13:02:35 -104.385611 3.813489 BFGS: 122 13:02:35 -104.874270 3.759489 BFGS: 123 13:02:35 -105.330635 3.697580 BFGS: 124 13:02:35 -105.760896 3.628120 BFGS: 125 13:02:35 -106.168632 3.551930 BFGS: 126 13:02:35 -106.554780 3.457674 BFGS: 127 13:02:35 -106.913109 3.351529 BFGS: 128 13:02:35 -107.242391 3.247346 BFGS: 129 13:02:35 -107.545629 3.134362 BFGS: 130 13:02:35 -107.822844 3.022374 BFGS: 131 13:02:35 -108.077837 2.913153 BFGS: 132 13:02:35 -108.313196 2.806019 BFGS: 133 13:02:36 -108.531833 2.699742 BFGS: 134 13:02:36 -108.736496 2.592777 BFGS: 135 13:02:36 -108.929834 2.483024 BFGS: 136 13:02:36 -109.114381 2.369243 BFGS: 137 13:02:36 -109.291812 2.251057 BFGS: 138 13:02:36 -109.463661 2.128017 BFGS: 139 13:02:36 -109.631262 1.999700 BFGS: 140 13:02:36 -109.795824 1.978682 BFGS: 141 13:02:36 -109.958608 2.020413 BFGS: 142 13:02:36 -110.121459 2.035443 BFGS: 143 13:02:36 -110.288875 2.011235 BFGS: 144 13:02:36 -110.471300 1.930313 BFGS: 145 13:02:37 -110.673253 1.781645 BFGS: 146 13:02:37 -110.817441 1.739803 BFGS: 147 13:02:37 -110.933294 1.811936 BFGS: 148 13:02:37 -111.050340 1.874438 BFGS: 149 13:02:37 -111.174174 1.906539 BFGS: 150 13:02:37 -111.308335 1.912291 BFGS: 151 13:02:37 -111.459182 1.891588 BFGS: 152 13:02:37 -111.635949 1.856769 BFGS: 153 13:02:37 -111.678302 1.742979 BFGS: 154 13:02:37 -111.780294 1.882889 BFGS: 155 13:02:37 -111.726683 1.340503 BFGS: 156 13:02:38 -111.842216 1.453618 BFGS: 157 13:02:38 -111.865071 1.559530 BFGS: 158 13:02:38 -111.884686 1.418756 BFGS: 159 13:02:38 -111.953045 1.056188 BFGS: 160 13:02:38 -111.970744 1.112169 BFGS: 161 13:02:38 -112.044480 1.172437 BFGS: 162 13:02:38 -112.060295 1.162711 BFGS: 163 13:02:38 -112.081323 0.942353 BFGS: 164 13:02:38 -112.011857 23.485740 BFGS: 165 13:02:38 -112.005655 4.721942 BFGS: 166 13:02:38 -112.136758 7.850516 BFGS: 167 13:02:38 -112.520997 11.176755 BFGS: 168 13:02:39 -112.832586 7.376590 BFGS: 169 13:02:39 -112.867564 1.795198 BFGS: 170 13:02:39 -112.893069 2.835918 BFGS: 171 13:02:39 -112.907122 3.678137 BFGS: 172 13:02:39 -112.961929 5.820170 BFGS: 173 13:02:39 -113.064808 7.483005 BFGS: 174 13:02:39 -112.444923 11.346549 BFGS: 175 13:02:39 -113.194707 4.606335 BFGS: 176 13:02:39 -113.288080 3.863910 BFGS: 177 13:02:39 -112.633856 10.238965 BFGS: 178 13:02:39 -113.086419 6.391837 BFGS: 179 13:02:39 -112.926542 8.027812 BFGS: 180 13:02:39 -113.178611 5.041476 BFGS: 181 13:02:39 -112.659090 9.948676 BFGS: 182 13:02:40 -113.101751 5.996526 BFGS: 183 13:02:40 -112.859743 8.251225 BFGS: 184 13:02:40 -113.216864 5.675721 BFGS: 185 13:02:40 -112.637912 9.921202 BFGS: 186 13:02:40 -113.114903 6.544777 BFGS: 187 13:02:40 -113.163574 5.767708 BFGS: 188 13:02:40 -113.393947 2.855968 BFGS: 189 13:02:40 -112.425375 10.591541 BFGS: 190 13:02:40 -113.037924 6.259095 BFGS: 191 13:02:40 -112.924541 6.715026 BFGS: 192 13:02:40 -113.205574 7.425527 BFGS: 193 13:02:40 -112.794763 8.810987 BFGS: 194 13:02:40 -113.244815 17.478236 BFGS: 195 13:02:40 -112.909420 5.487353 BFGS: 196 13:02:41 -113.105495 3.161604 BFGS: 197 13:02:41 -112.192145 10.929764 BFGS: 198 13:02:41 -113.375883 1.061417 BFGS: 199 13:02:41 -113.048415 3.829009 BFGS: 200 13:02:41 -113.208505 4.836639 BFGS: 201 13:02:41 -113.011137 5.263202 BFGS: 202 13:02:41 -113.292965 3.272377 BFGS: 203 13:02:41 -112.445792 9.137331 BFGS: 204 13:02:41 -113.050047 3.348370 BFGS: 205 13:02:41 -112.757311 7.980787 BFGS: 206 13:02:41 -113.375980 5.521052 BFGS: 207 13:02:41 -112.228315 10.003552 BFGS: 208 13:02:41 -112.657160 7.780300 BFGS: 209 13:02:42 -113.155280 2.743065 BFGS: 210 13:02:42 -113.241236 4.983100 BFGS: 211 13:02:42 -113.318492 1.036290 BFGS: 212 13:02:42 -113.305573 6.058101 BFGS: 213 13:02:42 -113.331417 1.297223 BFGS: 214 13:02:42 -113.340167 1.341677 BFGS: 215 13:02:42 -113.277528 3.870739 BFGS: 216 13:02:42 -113.414712 19.975131 BFGS: 217 13:02:42 -113.195479 1.554722 BFGS: 218 13:02:42 -113.289463 2.116679 BFGS: 219 13:02:42 -113.351735 2.366218 BFGS: 220 13:02:42 -113.366592 10.425653 BFGS: 221 13:02:42 -113.391464 6.912562 BFGS: 222 13:02:42 -113.125180 6.758580 BFGS: 223 13:02:43 -113.228162 6.609299 BFGS: 224 13:02:43 -113.364090 122.103978 BFGS: 225 13:02:43 -113.370251 4.689983 BFGS: 226 13:02:43 -113.377879 2.863908 BFGS: 227 13:02:43 -113.381900 1.411477 BFGS: 228 13:02:43 -113.382755 1.411134 BFGS: 229 13:02:43 -113.384076 2.996764 BFGS: 230 13:02:43 -113.386825 1.497176 BFGS: 231 13:02:43 -113.392128 1.433588 BFGS: 232 13:02:43 -113.398169 8.639685 BFGS: 233 13:02:43 -113.412689 2.179904 BFGS: 234 13:02:43 -113.334800 9.922668 BFGS: 235 13:02:43 -113.360999 30.084309 BFGS: 236 13:02:43 -113.284544 21.520184 BFGS: 237 13:02:43 -113.290029 21.333531 BFGS: 238 13:02:44 -113.270581 3.839789 BFGS: 239 13:02:44 -113.321888 2.483823 BFGS: 240 13:02:44 -113.420603 17.767358 BFGS: 241 13:02:44 -113.342952 1.824665 BFGS: 242 13:02:44 -113.356488 1.433432 BFGS: 243 13:02:44 -113.356241 60.443480 BFGS: 244 13:02:44 -113.277941 5.194868 BFGS: 245 13:02:44 -113.281901 5.198148 BFGS: 246 13:02:44 -113.244543 6.032852 BFGS: 247 13:02:44 -113.173361 5.070709 BFGS: 248 13:02:44 -113.268811 2.885400 BFGS: 249 13:02:44 -113.282782 5.467971 BFGS: 250 13:02:44 -113.300815 4.278982 BFGS: 251 13:02:45 -113.353469 1.439310 BFGS: 252 13:02:45 -113.370938 3.138372 BFGS: 253 13:02:45 -113.392522 19.595226 BFGS: 254 13:02:45 -112.704921 1.348874 BFGS: 255 13:02:45 -113.145265 1.131509 BFGS: 256 13:02:45 -112.650913 10.484861 BFGS: 257 13:02:45 -113.302346 1.346570 BFGS: 258 13:02:45 -113.411122 9.116463 BFGS: 259 13:02:45 -113.413639 123.803615 BFGS: 260 13:02:45 -113.362193 10.163653 BFGS: 261 13:02:45 -113.364890 14.475732 BFGS: 262 13:02:45 -113.372329 18.136569 BFGS: 263 13:02:45 -113.399715 3.302914 BFGS: 264 13:02:45 -113.346672 40.580495 BFGS: 265 13:02:45 -113.401791 5.938616 BFGS: 266 13:02:46 -113.397376 5.065565 BFGS: 267 13:02:46 -113.404493 1.420592 BFGS: 268 13:02:46 -113.405508 3.442038 BFGS: 269 13:02:46 -113.406653 2.666873 BFGS: 270 13:02:46 -113.368951 58.269993 BFGS: 271 13:02:46 -113.408453 2.966941 BFGS: 272 13:02:46 -113.409721 2.966595 BFGS: 273 13:02:46 -113.090057 6.844793 BFGS: 274 13:02:46 -113.396946 4.916064 BFGS: 275 13:02:46 -113.404281 4.656351 BFGS: 276 13:02:46 -113.415571 19.693333 BFGS: 277 13:02:46 -113.400039 1.506460 BFGS: 278 13:02:46 -113.419158 2.747262 BFGS: 279 13:02:46 -113.398106 3.748265 BFGS: 280 13:02:47 -113.381675 158.895692 BFGS: 281 13:02:47 -113.404009 2.761143 BFGS: 282 13:02:47 -113.408433 1.373054 BFGS: 283 13:02:47 -113.314272 56.508682 BFGS: 284 13:02:47 -113.409732 1.325943 BFGS: 285 13:02:47 -113.410382 1.324819 BFGS: 286 13:02:47 -113.329779 77.456542 BFGS: 287 13:02:47 -113.411489 1.286631 BFGS: 288 13:02:47 -113.412016 1.285354 BFGS: 289 13:02:47 -113.394683 8.373588 BFGS: 290 13:02:47 -113.387008 45.504284 BFGS: 291 13:02:47 -113.399596 9.351352 BFGS: 292 13:02:47 -113.403711 10.079964 BFGS: 293 13:02:47 -113.325716 4.139434 BFGS: 294 13:02:48 -113.373103 11.446594 BFGS: 295 13:02:48 -113.386416 9.007648 BFGS: 296 13:02:48 -113.375765 47.233795 BFGS: 297 13:02:48 -113.307388 73.696342 BFGS: 298 13:02:48 -112.478056 10.122722 BFGS: 299 13:02:48 -112.593371 9.623629 BFGS: 300 13:02:48 -113.282219 1.940189 BFGS: 301 13:02:48 -113.390899 8.356125 BFGS: 302 13:02:48 -113.038141 5.481668 BFGS: 303 13:02:48 -113.342796 1.097340 BFGS: 304 13:02:48 -113.293479 2.157650 BFGS: 305 13:02:48 -113.326317 18.936629 BFGS: 306 13:02:48 -113.317409 2.310204 BFGS: 307 13:02:48 -113.330624 2.731870 BFGS: 308 13:02:49 -113.330239 1.110525 BFGS: 309 13:02:49 -113.421125 6.590808 BFGS: 310 13:02:49 -113.280313 1.746050 BFGS: 311 13:02:49 -113.304438 1.995668 BFGS: 312 13:02:49 -113.080749 4.620980 BFGS: 313 13:02:49 -113.362795 21.358535 BFGS: 314 13:02:49 -113.194897 2.567603 BFGS: 315 13:02:49 -113.255042 1.427686 BFGS: 316 13:02:49 -113.299989 2.346916 BFGS: 317 13:02:49 -113.304798 44.954629 BFGS: 318 13:02:49 -113.303775 2.311143 BFGS: 319 13:02:49 -113.306323 2.339362 BFGS: 320 13:02:49 -112.619330 9.414019 BFGS: 321 13:02:50 -113.370271 5.867704 BFGS: 322 13:02:50 -113.282712 2.186228 BFGS: 323 13:02:50 -113.387005 5.719528 BFGS: 324 13:02:50 -112.399929 10.303661 BFGS: 325 13:02:50 -113.295725 2.850235 BFGS: 326 13:02:50 -113.270214 2.079089 BFGS: 327 13:02:50 -113.406390 8.077558 BFGS: 328 13:02:50 -112.346234 10.427901 BFGS: 329 13:02:50 -113.245999 2.492788 BFGS: 330 13:02:50 -113.264157 2.021123 BFGS: 331 13:02:50 -113.414742 6.791667 BFGS: 332 13:02:50 -112.436123 10.203844 BFGS: 333 13:02:50 -113.235894 2.449718 BFGS: 334 13:02:50 -113.284610 2.135468 BFGS: 335 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-113.384456 4.101444 BFGS: 1974 13:05:01 -113.407419 15.441527 BFGS: 1975 13:05:02 -113.362485 2.446956 BFGS: 1976 13:05:02 -113.380088 3.733768 BFGS: 1977 13:05:02 -113.150897 1.284260 BFGS: 1978 13:05:02 -113.335481 1.873175 BFGS: 1979 13:05:02 -112.571996 9.199388 BFGS: 1980 13:05:02 -113.363345 2.483467 BFGS: 1981 13:05:02 -113.306118 1.654588 BFGS: 1982 13:05:02 -113.389656 5.076561 BFGS: 1983 13:05:02 -112.383151 10.062464 BFGS: 1984 13:05:02 -113.317462 1.658860 BFGS: 1985 13:05:02 -113.326571 1.809460 BFGS: 1986 13:05:03 -113.398901 20.864149 BFGS: 1987 13:05:03 -113.396708 7.562198 BFGS: 1988 13:05:03 -113.398265 59.972600 BFGS: 1989 13:05:03 -113.388187 3.856201 BFGS: 1990 13:05:03 -113.392101 4.690263 BFGS: 1991 13:05:03 -112.997037 1.725801 BFGS: 1992 13:05:03 -113.303601 1.620875 BFGS: 1993 13:05:03 -112.802946 7.317358 BFGS: 1994 13:05:03 -113.387163 3.683455 BFGS: 1995 13:05:03 -113.283120 1.448141 BFGS: 1996 13:05:03 -113.370051 2.457107 BFGS: 1997 13:05:04 -112.457424 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8416 13:13:08 -112.996402 3.668951 BFGS: 8417 13:13:08 -113.247793 1.471908 BFGS: 8418 13:13:08 -112.875272 5.623425 BFGS: 8419 13:13:08 -113.224318 1.195001 BFGS: 8420 13:13:08 -112.996413 3.668692 BFGS: 8421 13:13:08 -113.247795 1.471897 BFGS: 8422 13:13:08 -112.875262 5.623492 BFGS: 8423 13:13:08 -113.224316 1.194972 BFGS: 8424 13:13:08 -112.996423 3.668432 BFGS: 8425 13:13:08 -113.247797 1.471886 BFGS: 8426 13:13:08 -112.875253 5.623559 BFGS: 8427 13:13:09 -113.224314 1.194943 BFGS: 8428 13:13:09 -112.996434 3.668172 BFGS: 8429 13:13:09 -113.247798 1.471875 BFGS: 8430 13:13:09 -112.875244 5.623626 BFGS: 8431 13:13:09 -113.224312 1.194914 BFGS: 8432 13:13:09 -112.996445 3.667913 BFGS: 8433 13:13:09 -113.247800 1.471864 BFGS: 8434 13:13:09 -112.875234 5.623693 BFGS: 8435 13:13:09 -113.224311 1.194885 BFGS: 8436 13:13:09 -112.996455 3.667653 BFGS: 8437 13:13:09 -113.247801 1.471853 BFGS: 8438 13:13:09 -112.875225 5.623760 BFGS: 8439 13:13:10 -113.224309 1.194856 BFGS: 8440 13:13:10 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-112.874879 5.626256 BFGS: 8587 13:13:22 -113.224243 1.193781 BFGS: 8588 13:13:22 -112.996858 3.657778 BFGS: 8589 13:13:22 -113.247862 1.471432 BFGS: 8590 13:13:22 -112.874870 5.626324 BFGS: 8591 13:13:22 -113.224241 1.193752 BFGS: 8592 13:13:22 -112.996868 3.657517 BFGS: 8593 13:13:22 -113.247864 1.471421 BFGS: 8594 13:13:22 -112.874860 5.626392 BFGS: 8595 13:13:23 -113.224239 1.193723 BFGS: 8596 13:13:23 -112.996879 3.657257 BFGS: 8597 13:13:23 -113.247865 1.471410 BFGS: 8598 13:13:23 -112.874851 5.626460 BFGS: 8599 13:13:23 -113.224237 1.193694 BFGS: 8600 13:13:23 -112.996889 3.656997 BFGS: 8601 13:13:23 -113.247867 1.471399 BFGS: 8602 13:13:23 -112.874842 5.626528 BFGS: 8603 13:13:23 -113.224235 1.193665 BFGS: 8604 13:13:23 -112.996900 3.656737 BFGS: 8605 13:13:23 -113.247868 1.471388 BFGS: 8606 13:13:23 -112.874832 5.626596 BFGS: 8607 13:13:24 -113.224234 1.193635 BFGS: 8608 13:13:24 -112.996911 3.656477 BFGS: 8609 13:13:24 -113.247870 1.471377 BFGS: 8610 13:13:24 -112.874823 5.626664 BFGS: 8611 13:13:24 -113.224232 1.193606 BFGS: 8612 13:13:24 -112.996921 3.656217 BFGS: 8613 13:13:24 -113.247872 1.471366 BFGS: 8614 13:13:24 -112.874813 5.626733 BFGS: 8615 13:13:24 -113.224230 1.193577 BFGS: 8616 13:13:24 -112.996932 3.655957 BFGS: 8617 13:13:24 -113.247873 1.471355 BFGS: 8618 13:13:24 -112.874804 5.626801 BFGS: 8619 13:13:25 -113.224228 1.193548 BFGS: 8620 13:13:25 -112.996943 3.655697 BFGS: 8621 13:13:25 -113.247875 1.471344 BFGS: 8622 13:13:25 -112.874795 5.626869 BFGS: 8623 13:13:25 -113.224226 1.193519 BFGS: 8624 13:13:25 -112.996953 3.655437 BFGS: 8625 13:13:25 -113.247876 1.471333 BFGS: 8626 13:13:25 -112.874785 5.626937 BFGS: 8627 13:13:25 -113.224225 1.193490 BFGS: 8628 13:13:25 -112.996964 3.655177 BFGS: 8629 13:13:25 -113.247878 1.471322 BFGS: 8630 13:13:25 -112.874776 5.627006 BFGS: 8631 13:13:26 -113.224223 1.193461 BFGS: 8632 13:13:26 -112.996974 3.654916 BFGS: 8633 13:13:26 -113.247880 1.471311 BFGS: 8634 13:13:26 -112.874766 5.627074 BFGS: 8635 13:13:26 -113.224221 1.193432 BFGS: 8636 13:13:26 -112.996985 3.654656 BFGS: 8637 13:13:26 -113.247881 1.471300 BFGS: 8638 13:13:26 -112.874757 5.627142 BFGS: 8639 13:13:26 -113.224219 1.193403 BFGS: 8640 13:13:26 -112.996996 3.654396 BFGS: 8641 13:13:26 -113.247883 1.471289 BFGS: 8642 13:13:26 -112.874747 5.627211 BFGS: 8643 13:13:26 -113.224217 1.193374 BFGS: 8644 13:13:27 -112.997006 3.654136 BFGS: 8645 13:13:27 -113.247884 1.471278 BFGS: 8646 13:13:27 -112.874738 5.627279 BFGS: 8647 13:13:27 -113.224216 1.193345 BFGS: 8648 13:13:27 -112.997017 3.653876 BFGS: 8649 13:13:27 -113.247886 1.471267 BFGS: 8650 13:13:27 -112.874729 5.627348 BFGS: 8651 13:13:27 -113.224214 1.193316 BFGS: 8652 13:13:27 -112.997027 3.653616 BFGS: 8653 13:13:27 -113.247888 1.471257 BFGS: 8654 13:13:27 -112.874719 5.627416 BFGS: 8655 13:13:27 -113.224212 1.193287 BFGS: 8656 13:13:27 -112.997038 3.653355 BFGS: 8657 13:13:27 -113.247889 1.471246 BFGS: 8658 13:13:28 -112.874710 5.627485 BFGS: 8659 13:13:28 -113.224210 1.193258 BFGS: 8660 13:13:28 -112.997049 3.653095 BFGS: 8661 13:13:28 -113.247891 1.471235 BFGS: 8662 13:13:28 -112.874700 5.627553 BFGS: 8663 13:13:28 -113.224208 1.193229 BFGS: 8664 13:13:28 -112.997059 3.652835 BFGS: 8665 13:13:28 -113.247892 1.471224 BFGS: 8666 13:13:28 -112.874691 5.627622 BFGS: 8667 13:13:28 -113.224207 1.193199 BFGS: 8668 13:13:28 -112.997070 3.652575 BFGS: 8669 13:13:28 -113.247894 1.471213 BFGS: 8670 13:13:28 -112.874681 5.627690 BFGS: 8671 13:13:28 -113.224205 1.193170 BFGS: 8672 13:13:29 -112.997080 3.652314 BFGS: 8673 13:13:29 -113.247896 1.471202 BFGS: 8674 13:13:29 -112.874672 5.627759 BFGS: 8675 13:13:29 -113.224203 1.193141 BFGS: 8676 13:13:29 -112.997091 3.652054 BFGS: 8677 13:13:29 -113.247897 1.471191 BFGS: 8678 13:13:29 -112.874663 5.627828 BFGS: 8679 13:13:29 -113.224201 1.193112 BFGS: 8680 13:13:29 -112.997102 3.651794 BFGS: 8681 13:13:29 -113.247899 1.471180 BFGS: 8682 13:13:29 -112.874653 5.627896 BFGS: 8683 13:13:29 -113.224199 1.193083 BFGS: 8684 13:13:30 -112.997112 3.651534 BFGS: 8685 13:13:30 -113.247900 1.471169 BFGS: 8686 13:13:30 -112.874644 5.627965 BFGS: 8687 13:13:30 -113.224198 1.193054 BFGS: 8688 13:13:30 -112.997123 3.651274 BFGS: 8689 13:13:30 -113.247902 1.471158 BFGS: 8690 13:13:30 -112.874634 5.628034 BFGS: 8691 13:13:30 -113.224196 1.193025 BFGS: 8692 13:13:30 -112.997133 3.651013 BFGS: 8693 13:13:30 -113.247904 1.471147 BFGS: 8694 13:13:30 -112.874625 5.628103 BFGS: 8695 13:13:30 -113.224194 1.192996 BFGS: 8696 13:13:31 -112.997144 3.650753 BFGS: 8697 13:13:31 -113.247905 1.471137 BFGS: 8698 13:13:31 -112.874615 5.628171 BFGS: 8699 13:13:31 -113.224192 1.192967 BFGS: 8700 13:13:31 -112.997155 3.650493 BFGS: 8701 13:13:31 -113.247907 1.471126 BFGS: 8702 13:13:31 -112.874606 5.628240 BFGS: 8703 13:13:31 -113.224190 1.192938 BFGS: 8704 13:13:31 -112.997165 3.650232 BFGS: 8705 13:13:31 -113.247908 1.471115 BFGS: 8706 13:13:31 -112.874597 5.628309 BFGS: 8707 13:13:32 -113.224189 1.192909 BFGS: 8708 13:13:32 -112.997176 3.649972 BFGS: 8709 13:13:32 -113.247910 1.471104 BFGS: 8710 13:13:32 -112.874587 5.628378 BFGS: 8711 13:13:32 -113.224187 1.192880 BFGS: 8712 13:13:32 -112.997187 3.649712 BFGS: 8713 13:13:32 -113.247912 1.471093 BFGS: 8714 13:13:32 -112.874578 5.628447 BFGS: 8715 13:13:32 -113.224185 1.192851 BFGS: 8716 13:13:32 -112.997197 3.649451 BFGS: 8717 13:13:32 -113.247913 1.471082 BFGS: 8718 13:13:32 -112.874568 5.628516 BFGS: 8719 13:13:33 -113.224183 1.192822 BFGS: 8720 13:13:33 -112.997208 3.649191 BFGS: 8721 13:13:33 -113.247915 1.471071 BFGS: 8722 13:13:33 -112.874559 5.628585 BFGS: 8723 13:13:33 -113.224181 1.192793 BFGS: 8724 13:13:33 -112.997218 3.648931 BFGS: 8725 13:13:33 -113.247916 1.471060 BFGS: 8726 13:13:33 -112.874549 5.628654 BFGS: 8727 13:13:33 -113.224180 1.192764 BFGS: 8728 13:13:33 -112.997229 3.648671 BFGS: 8729 13:13:33 -113.247918 1.471050 BFGS: 8730 13:13:33 -112.874540 5.628723 BFGS: 8731 13:13:34 -113.224178 1.192734 BFGS: 8732 13:13:34 -112.997240 3.648410 BFGS: 8733 13:13:34 -113.247920 1.471039 BFGS: 8734 13:13:34 -112.874530 5.628792 BFGS: 8735 13:13:34 -113.224176 1.192705 BFGS: 8736 13:13:34 -112.997250 3.648150 BFGS: 8737 13:13:34 -113.247921 1.471028 BFGS: 8738 13:13:34 -112.874521 5.628861 BFGS: 8739 13:13:34 -113.224174 1.192676 BFGS: 8740 13:13:34 -112.997261 3.647889 BFGS: 8741 13:13:34 -113.247923 1.471017 BFGS: 8742 13:13:34 -112.874511 5.628930 BFGS: 8743 13:13:35 -113.224172 1.192647 BFGS: 8744 13:13:35 -112.997271 3.647629 BFGS: 8745 13:13:35 -113.247924 1.471006 BFGS: 8746 13:13:35 -112.874502 5.628999 BFGS: 8747 13:13:35 -113.224171 1.192618 BFGS: 8748 13:13:35 -112.997282 3.647369 BFGS: 8749 13:13:35 -113.247926 1.470995 BFGS: 8750 13:13:35 -112.874493 5.629068 BFGS: 8751 13:13:35 -113.224169 1.192589 BFGS: 8752 13:13:35 -112.997293 3.647108 BFGS: 8753 13:13:35 -113.247928 1.470985 BFGS: 8754 13:13:35 -112.874483 5.629137 BFGS: 8755 13:13:35 -113.224167 1.192560 BFGS: 8756 13:13:35 -112.997303 3.646848 BFGS: 8757 13:13:36 -113.247929 1.470974 BFGS: 8758 13:13:36 -112.874474 5.629207 BFGS: 8759 13:13:36 -113.224165 1.192531 BFGS: 8760 13:13:36 -112.997314 3.646588 BFGS: 8761 13:13:36 -113.247931 1.470963 BFGS: 8762 13:13:36 -112.874464 5.629276 BFGS: 8763 13:13:36 -113.224163 1.192502 BFGS: 8764 13:13:36 -112.997325 3.646327 BFGS: 8765 13:13:36 -113.247932 1.470952 BFGS: 8766 13:13:36 -112.874455 5.629345 BFGS: 8767 13:13:36 -113.224161 1.192473 BFGS: 8768 13:13:36 -112.997335 3.646067 BFGS: 8769 13:13:37 -113.247934 1.470941 BFGS: 8770 13:13:37 -112.874445 5.629414 BFGS: 8771 13:13:37 -113.224160 1.192444 BFGS: 8772 13:13:37 -112.997346 3.645806 BFGS: 8773 13:13:37 -113.247936 1.470930 BFGS: 8774 13:13:37 -112.874436 5.629484 BFGS: 8775 13:13:37 -113.224158 1.192415 BFGS: 8776 13:13:37 -112.997356 3.645546 BFGS: 8777 13:13:37 -113.247937 1.470920 BFGS: 8778 13:13:37 -112.874426 5.629553 BFGS: 8779 13:13:37 -113.224156 1.192386 BFGS: 8780 13:13:37 -112.997367 3.645286 BFGS: 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1.470779 BFGS: 8830 13:13:41 -112.874303 5.630457 BFGS: 8831 13:13:42 -113.224133 1.192009 BFGS: 8832 13:13:42 -112.997505 3.641899 BFGS: 8833 13:13:42 -113.247960 1.470768 BFGS: 8834 13:13:42 -112.874293 5.630527 BFGS: 8835 13:13:42 -113.224131 1.191979 BFGS: 8836 13:13:42 -112.997516 3.641639 BFGS: 8837 13:13:42 -113.247961 1.470758 BFGS: 8838 13:13:42 -112.874284 5.630597 BFGS: 8839 13:13:42 -113.224129 1.191950 BFGS: 8840 13:13:42 -112.997526 3.641378 BFGS: 8841 13:13:42 -113.247963 1.470747 BFGS: 8842 13:13:42 -112.874274 5.630666 BFGS: 8843 13:13:42 -113.224127 1.191921 BFGS: 8844 13:13:42 -112.997537 3.641118 BFGS: 8845 13:13:43 -113.247964 1.470736 BFGS: 8846 13:13:43 -112.874265 5.630736 BFGS: 8847 13:13:43 -113.224125 1.191892 BFGS: 8848 13:13:43 -112.997548 3.640857 BFGS: 8849 13:13:43 -113.247966 1.470725 BFGS: 8850 13:13:43 -112.874255 5.630806 BFGS: 8851 13:13:43 -113.224124 1.191863 BFGS: 8852 13:13:43 -112.997558 3.640597 BFGS: 8853 13:13:43 -113.247968 1.470715 BFGS: 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-113.000350 3.572173 BFGS: 9901 13:15:01 -113.248390 1.467957 BFGS: 9902 13:15:01 -112.871689 5.650074 BFGS: 9903 13:15:01 -113.223641 1.184346 BFGS: 9904 13:15:01 -113.000361 3.571911 BFGS: 9905 13:15:01 -113.248392 1.467947 BFGS: 9906 13:15:02 -112.871679 5.650150 BFGS: 9907 13:15:02 -113.223639 1.184318 BFGS: 9908 13:15:02 -113.000372 3.571650 BFGS: 9909 13:15:02 -113.248393 1.467936 BFGS: 9910 13:15:02 -112.871669 5.650227 BFGS: 9911 13:15:02 -113.223637 1.184290 BFGS: 9912 13:15:02 -113.000382 3.571388 BFGS: 9913 13:15:02 -113.248395 1.467926 BFGS: 9914 13:15:02 -112.871659 5.650304 BFGS: 9915 13:15:02 -113.223635 1.184262 BFGS: 9916 13:15:02 -113.000393 3.571126 BFGS: 9917 13:15:02 -113.248397 1.467915 BFGS: 9918 13:15:02 -112.871649 5.650380 BFGS: 9919 13:15:03 -113.223633 1.184234 BFGS: 9920 13:15:03 -113.000404 3.570865 BFGS: 9921 13:15:03 -113.248398 1.467905 BFGS: 9922 13:15:03 -112.871639 5.650457 BFGS: 9923 13:15:03 -113.223631 1.184206 BFGS: 9924 13:15:03 -113.000414 3.570603 BFGS: 9925 13:15:03 -113.248400 1.467895 BFGS: 9926 13:15:03 -112.871629 5.650534 BFGS: 9927 13:15:03 -113.223630 1.184178 BFGS: 9928 13:15:03 -113.000425 3.570341 BFGS: 9929 13:15:03 -113.248402 1.467884 BFGS: 9930 13:15:03 -112.871619 5.650611 BFGS: 9931 13:15:04 -113.223628 1.184150 BFGS: 9932 13:15:04 -113.000436 3.570080 BFGS: 9933 13:15:04 -113.248403 1.467874 BFGS: 9934 13:15:04 -112.871609 5.650687 BFGS: 9935 13:15:04 -113.223626 1.184122 BFGS: 9936 13:15:04 -113.000446 3.569818 BFGS: 9937 13:15:04 -113.248405 1.467864 BFGS: 9938 13:15:04 -112.871599 5.650764 BFGS: 9939 13:15:04 -113.223624 1.184094 BFGS: 9940 13:15:04 -113.000457 3.569556 BFGS: 9941 13:15:04 -113.248406 1.467853 BFGS: 9942 13:15:04 -112.871589 5.650841 BFGS: 9943 13:15:04 -113.223622 1.184066 BFGS: 9944 13:15:05 -113.000468 3.569295 BFGS: 9945 13:15:05 -113.248408 1.467843 BFGS: 9946 13:15:05 -112.871579 5.650918 BFGS: 9947 13:15:05 -113.223620 1.184038 BFGS: 9948 13:15:05 -113.000478 3.569033 BFGS: 9949 13:15:05 -113.248410 1.467833 BFGS: 9950 13:15:05 -112.871569 5.650995 BFGS: 9951 13:15:05 -113.223618 1.184010 BFGS: 9952 13:15:05 -113.000489 3.568771 BFGS: 9953 13:15:05 -113.248411 1.467822 BFGS: 9954 13:15:05 -112.871559 5.651072 BFGS: 9955 13:15:05 -113.223617 1.183982 BFGS: 9956 13:15:06 -113.000500 3.568510 BFGS: 9957 13:15:06 -113.248413 1.467812 BFGS: 9958 13:15:06 -112.871549 5.651149 BFGS: 9959 13:15:06 -113.223615 1.183954 BFGS: 9960 13:15:06 -113.000510 3.568248 BFGS: 9961 13:15:06 -113.248414 1.467802 BFGS: 9962 13:15:06 -112.871539 5.651226 BFGS: 9963 13:15:06 -113.223613 1.183926 BFGS: 9964 13:15:06 -113.000521 3.567986 BFGS: 9965 13:15:06 -113.248416 1.467791 BFGS: 9966 13:15:06 -112.871529 5.651302 BFGS: 9967 13:15:06 -113.223611 1.183898 BFGS: 9968 13:15:07 -113.000532 3.567724 BFGS: 9969 13:15:07 -113.248418 1.467781 BFGS: 9970 13:15:07 -112.871519 5.651379 BFGS: 9971 13:15:07 -113.223609 1.183870 BFGS: 9972 13:15:07 -113.000542 3.567463 BFGS: 9973 13:15:07 -113.248419 1.467771 BFGS: 9974 13:15:07 -112.871509 5.651457 BFGS: 9975 13:15:07 -113.223607 1.183842 BFGS: 9976 13:15:07 -113.000553 3.567201 BFGS: 9977 13:15:07 -113.248421 1.467760 BFGS: 9978 13:15:07 -112.871499 5.651534 BFGS: 9979 13:15:07 -113.223605 1.183814 BFGS: 9980 13:15:08 -113.000564 3.566939 BFGS: 9981 13:15:08 -113.248423 1.467750 BFGS: 9982 13:15:08 -112.871489 5.651611 BFGS: 9983 13:15:08 -113.223604 1.183786 BFGS: 9984 13:15:08 -113.000575 3.566678 BFGS: 9985 13:15:08 -113.248424 1.467740 BFGS: 9986 13:15:08 -112.871479 5.651688 BFGS: 9987 13:15:08 -113.223602 1.183758 BFGS: 9988 13:15:08 -113.000585 3.566416 BFGS: 9989 13:15:08 -113.248426 1.467729 BFGS: 9990 13:15:08 -112.871469 5.651765 BFGS: 9991 13:15:08 -113.223600 1.183730 BFGS: 9992 13:15:09 -113.000596 3.566154 BFGS: 9993 13:15:09 -113.248427 1.467719 BFGS: 9994 13:15:09 -112.871459 5.651842 BFGS: 9995 13:15:09 -113.223598 1.183702 BFGS: 9996 13:15:09 -113.000607 3.565892 BFGS: 9997 13:15:09 -113.248429 1.467709 BFGS: 9998 13:15:09 -112.871449 5.651919 BFGS: 9999 13:15:09 -113.223596 1.183674 BFGS: 10000 13:15:09 -113.000617 3.565631 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.6018864402765933 eV/Angstrom Maximum stress component: 0.29821305992989355 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.52745063e-30 4.16266317e-29 2.50000000e-01] [1.48350316e-28 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [6.62256718e-01 3.31110794e-01 5.03116850e-01] [6.68889206e-01 3.31145924e-01 5.03116850e-01] [6.68854076e-01 3.37743282e-01 5.03116850e-01] [6.68889206e-01 3.37743282e-01 9.96883150e-01] [6.68854076e-01 3.31110794e-01 9.96883150e-01] [6.62256718e-01 3.31145924e-01 9.96883150e-01] [3.37743282e-01 6.68889206e-01 4.96883150e-01] [3.31110794e-01 6.68854076e-01 4.96883150e-01] [3.31145924e-01 6.62256718e-01 4.96883150e-01] [3.31110794e-01 6.62256718e-01 3.11685008e-03] [3.31145924e-01 6.68889206e-01 3.11685008e-03] [3.37743282e-01 6.68854076e-01 3.11685008e-03]] cellpar = Cell([[3.2989821926567227, 1.322939637800148e-16, 7.720084169082385e-35], [-1.6494910963283613, 2.857002385473212, 1.8616430180991392e-34], [-8.924762865920286e-36, 3.2717544784344668e-34, 12.775075829787582]]) forces = [[-8.46659855e-28 4.80805864e-28 -4.03110315e-29] [ 8.88298864e-28 -3.84644691e-28 -9.47313508e-63] [ 5.20487616e-29 1.20201466e-29 2.16365773e-63] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.32874728e+00 1.17026427e+00 -3.45454656e-01] [-2.17785223e+00 1.43162217e+00 -3.45454656e-01] [-1.50895053e-01 -2.60188644e+00 -3.45454656e-01] [ 1.50895053e-01 -2.60188644e+00 3.45454656e-01] [-2.32874728e+00 1.17026427e+00 3.45454656e-01] [ 2.17785223e+00 1.43162217e+00 3.45454656e-01] [-2.32874728e+00 -1.17026427e+00 3.45454656e-01] [ 2.17785223e+00 -1.43162217e+00 3.45454656e-01] [ 1.50895053e-01 2.60188644e+00 3.45454656e-01] [-1.50895053e-01 2.60188644e+00 -3.45454656e-01] [ 2.32874728e+00 -1.17026427e+00 -3.45454656e-01] [-2.17785223e+00 -1.43162217e+00 -3.45454656e-01]] stress = [-2.98213060e-01 -2.98213060e-01 -9.75663282e-02 -1.36881932e-34 -5.06470365e-35 1.53326398e-17] energy per atom = -7.062538577052668 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0