element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mP12_11_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.508', '0.34392596', '0.53848627', '92.1894', '0.85707112', '0.83755525', '0.78207661', '0.34399313', '0.064152503', '0.46367014', '0.60563977', '0.95200051', '0.74243766', '0.044480606', '0.90065783', '0.55167874'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.16244475 0.25 0.85707112] [0.65600687 0.25 0.78207661] [0.53632986 0.25 0.0641525 ] [0.04799949 0.25 0.60563977] [0.95551939 0.25 0.74243766] [0.44832126 0.25 0.90065783]] spacegroup = 11 cell = [[6.1969, 0, 0], [0, 3.9579, 0], [0.43963943231158, 0, 11.4995991743]] ========================================= Step Time Energy fmax BFGS: 0 15:55:28 -15.468053 8.567387 BFGS: 1 15:55:28 -17.346178 8.683325 BFGS: 2 15:55:28 -19.268990 7.523694 BFGS: 3 15:55:28 -21.411841 6.424854 BFGS: 4 15:55:28 -23.374710 6.640252 BFGS: 5 15:55:28 -25.080618 6.462408 BFGS: 6 15:55:28 -26.567190 5.923368 BFGS: 7 15:55:28 -27.465413 3.443172 BFGS: 8 15:55:28 -28.013365 2.500215 BFGS: 9 15:55:29 -28.445630 1.881663 BFGS: 10 15:55:29 -28.797240 1.572304 BFGS: 11 15:55:29 -29.088872 1.433038 BFGS: 12 15:55:29 -29.340297 1.386959 BFGS: 13 15:55:29 -29.570719 1.450836 BFGS: 14 15:55:29 -29.789198 1.506611 BFGS: 15 15:55:29 -29.998350 1.534629 BFGS: 16 15:55:29 -30.195161 1.522336 BFGS: 17 15:55:29 -30.376804 1.464438 BFGS: 18 15:55:29 -30.542943 1.363554 BFGS: 19 15:55:29 -30.692978 1.215508 BFGS: 20 15:55:29 -30.822279 1.031809 BFGS: 21 15:55:29 -30.941738 0.932988 BFGS: 22 15:55:29 -31.047657 0.824000 BFGS: 23 15:55:29 -31.132036 0.766257 BFGS: 24 15:55:29 -31.228135 0.729873 BFGS: 25 15:55:29 -31.364301 0.641562 BFGS: 26 15:55:29 -31.471321 0.559326 BFGS: 27 15:55:29 -31.551595 0.484815 BFGS: 28 15:55:29 -31.611246 0.460558 BFGS: 29 15:55:30 -31.661805 0.640718 BFGS: 30 15:55:30 -31.706271 0.849706 BFGS: 31 15:55:30 -31.746191 0.978028 BFGS: 32 15:55:30 -31.789296 1.006831 BFGS: 33 15:55:30 -31.861319 0.902617 BFGS: 34 15:55:30 -31.975128 0.713192 BFGS: 35 15:55:30 -32.058688 0.649462 BFGS: 36 15:55:30 -32.102810 0.624878 BFGS: 37 15:55:30 -32.161390 0.618340 BFGS: 38 15:55:30 -32.237831 0.680559 BFGS: 39 15:55:30 -32.321601 0.656088 BFGS: 40 15:55:30 -32.405362 0.568369 BFGS: 41 15:55:30 -32.472262 0.962612 BFGS: 42 15:55:30 -32.510178 0.974682 BFGS: 43 15:55:30 -32.547597 0.791650 BFGS: 44 15:55:30 -32.574012 0.572273 BFGS: 45 15:55:31 -32.629724 0.287280 BFGS: 46 15:55:31 -32.654550 0.372275 BFGS: 47 15:55:31 -32.678868 0.457651 BFGS: 48 15:55:31 -32.697638 0.457199 BFGS: 49 15:55:31 -32.728523 0.361692 BFGS: 50 15:55:31 -32.762737 0.391084 BFGS: 51 15:55:31 -32.790401 0.332809 BFGS: 52 15:55:31 -32.798889 0.210878 BFGS: 53 15:55:31 -32.808114 0.207176 BFGS: 54 15:55:31 -32.816907 0.184096 BFGS: 55 15:55:31 -32.831474 0.217428 BFGS: 56 15:55:31 -32.845353 0.260412 BFGS: 57 15:55:31 -32.856221 0.258549 BFGS: 58 15:55:32 -32.866514 0.252845 BFGS: 59 15:55:32 -32.884617 0.427206 BFGS: 60 15:55:32 -32.910770 0.597365 BFGS: 61 15:55:32 -32.995204 0.769151 BFGS: 62 15:55:32 -33.095332 0.941770 BFGS: 63 15:55:32 -33.198446 1.084017 BFGS: 64 15:55:32 -33.279492 1.151055 BFGS: 65 15:55:32 -33.392685 1.210986 BFGS: 66 15:55:32 -33.515654 1.261417 BFGS: 67 15:55:32 -33.642661 1.280187 BFGS: 68 15:55:32 -33.768919 1.273206 BFGS: 69 15:55:32 -33.893112 1.246027 BFGS: 70 15:55:32 -34.015291 1.202728 BFGS: 71 15:55:32 -34.135969 1.145901 BFGS: 72 15:55:32 -34.255632 1.088494 BFGS: 73 15:55:32 -34.374994 1.006366 BFGS: 74 15:55:32 -34.492254 0.987876 BFGS: 75 15:55:33 -34.607269 1.073973 BFGS: 76 15:55:33 -34.720328 1.136810 BFGS: 77 15:55:33 -34.831815 1.177757 BFGS: 78 15:55:33 -34.941503 1.192473 BFGS: 79 15:55:33 -35.045960 1.246792 BFGS: 80 15:55:33 -35.147036 1.210520 BFGS: 81 15:55:33 -35.244799 1.125618 BFGS: 82 15:55:33 -35.336705 0.991560 BFGS: 83 15:55:33 -35.427439 0.853028 BFGS: 84 15:55:33 -35.518698 0.791918 BFGS: 85 15:55:33 -35.680160 1.021072 BFGS: 86 15:55:33 -35.917777 1.241931 BFGS: 87 15:55:33 -36.195429 1.488978 BFGS: 88 15:55:33 -36.501612 1.720319 BFGS: 89 15:55:33 -36.824296 1.887205 BFGS: 90 15:55:33 -37.156310 1.995681 BFGS: 91 15:55:33 -37.494124 1.989734 BFGS: 92 15:55:33 -37.849015 1.957491 BFGS: 93 15:55:33 -38.160757 1.722769 BFGS: 94 15:55:34 -38.512413 1.748806 BFGS: 95 15:55:34 -38.867179 1.699792 BFGS: 96 15:55:34 -39.193112 1.599342 BFGS: 97 15:55:34 -39.508420 1.450625 BFGS: 98 15:55:34 -39.813523 1.276080 BFGS: 99 15:55:34 -40.113741 1.240639 BFGS: 100 15:55:34 -40.369777 1.326356 BFGS: 101 15:55:34 -40.592961 1.406249 BFGS: 102 15:55:34 -40.802430 1.489827 BFGS: 103 15:55:34 -41.008908 1.579736 BFGS: 104 15:55:34 -41.219996 1.669255 BFGS: 105 15:55:34 -41.424018 1.744413 BFGS: 106 15:55:34 -41.614112 1.796062 BFGS: 107 15:55:34 -41.790922 1.820905 BFGS: 108 15:55:34 -41.959601 1.824906 BFGS: 109 15:55:34 -42.126241 1.814405 BFGS: 110 15:55:35 -42.296194 1.793858 BFGS: 111 15:55:35 -42.463401 1.767537 BFGS: 112 15:55:35 -42.627693 1.765666 BFGS: 113 15:55:35 -42.793564 1.824039 BFGS: 114 15:55:35 -42.961653 1.873089 BFGS: 115 15:55:35 -43.137762 1.892872 BFGS: 116 15:55:35 -43.334906 2.361676 BFGS: 117 15:55:35 -43.575094 2.734229 BFGS: 118 15:55:35 -43.782904 2.417306 BFGS: 119 15:55:35 -43.976168 1.923716 BFGS: 120 15:55:35 -44.169845 1.996256 BFGS: 121 15:55:35 -44.359506 2.063882 BFGS: 122 15:55:35 -44.573998 2.116270 BFGS: 123 15:55:35 -44.808994 2.195547 BFGS: 124 15:55:35 -45.055934 2.270004 BFGS: 125 15:55:35 -45.296120 2.343457 BFGS: 126 15:55:36 -45.526479 2.412524 BFGS: 127 15:55:36 -45.741815 2.472380 BFGS: 128 15:55:36 -45.977332 2.520676 BFGS: 129 15:55:36 -46.223642 2.555186 BFGS: 130 15:55:36 -46.488096 2.571899 BFGS: 131 15:55:36 -46.715580 2.577891 BFGS: 132 15:55:36 -46.961398 2.632164 BFGS: 133 15:55:36 -47.199591 2.687221 BFGS: 134 15:55:36 -47.438301 2.742873 BFGS: 135 15:55:36 -47.664821 2.759902 BFGS: 136 15:55:36 -47.947163 2.861626 BFGS: 137 15:55:36 -48.278839 2.966001 BFGS: 138 15:55:36 -48.664722 3.053436 BFGS: 139 15:55:36 -49.069959 3.124564 BFGS: 140 15:55:36 -49.482875 3.183259 BFGS: 141 15:55:36 -49.913786 3.227850 BFGS: 142 15:55:36 -50.359228 3.260482 BFGS: 143 15:55:36 -50.816152 3.294559 BFGS: 144 15:55:36 -51.276954 3.333719 BFGS: 145 15:55:36 -51.732388 3.381923 BFGS: 146 15:55:36 -52.171192 3.440857 BFGS: 147 15:55:36 -52.586580 3.509945 BFGS: 148 15:55:37 -52.919534 3.593478 BFGS: 149 15:55:37 -53.388830 3.638719 BFGS: 150 15:55:37 -53.831881 3.679633 BFGS: 151 15:55:37 -54.248553 3.720697 BFGS: 152 15:55:37 -54.654406 3.755978 BFGS: 153 15:55:37 -55.056147 3.788676 BFGS: 154 15:55:37 -55.452895 3.829723 BFGS: 155 15:55:37 -55.835303 3.872313 BFGS: 156 15:55:37 -56.216770 3.911225 BFGS: 157 15:55:37 -56.601283 3.969344 BFGS: 158 15:55:37 -57.060382 4.471932 BFGS: 159 15:55:37 -57.462733 4.882644 BFGS: 160 15:55:37 -57.873374 5.076972 BFGS: 161 15:55:37 -58.318546 4.960575 BFGS: 162 15:55:37 -58.815972 5.136015 BFGS: 163 15:55:37 -59.314960 7.397656 BFGS: 164 15:55:37 -59.789696 5.342178 BFGS: 165 15:55:37 -60.455505 4.863870 BFGS: 166 15:55:37 -61.151970 5.281483 BFGS: 167 15:55:37 -61.945534 5.314645 BFGS: 168 15:55:37 -62.706835 5.476996 BFGS: 169 15:55:37 -63.411891 6.079904 BFGS: 170 15:55:37 -64.073794 6.598461 BFGS: 171 15:55:37 -64.727090 6.993121 BFGS: 172 15:55:37 -65.380298 7.344811 BFGS: 173 15:55:37 -66.081184 7.757674 BFGS: 174 15:55:37 -66.864511 8.305050 BFGS: 175 15:55:37 -67.766956 8.977929 BFGS: 176 15:55:37 -68.796704 9.507453 BFGS: 177 15:55:37 -69.944625 9.676731 BFGS: 178 15:55:37 -71.075925 9.797187 BFGS: 179 15:55:37 -72.101316 9.872302 BFGS: 180 15:55:37 -73.012458 9.794775 BFGS: 181 15:55:37 -73.890958 9.709626 BFGS: 182 15:55:37 -74.706613 9.587903 BFGS: 183 15:55:37 -75.549102 9.492695 BFGS: 184 15:55:37 -76.380561 11.715055 BFGS: 185 15:55:37 -76.977925 11.549970 BFGS: 186 15:55:38 -77.522449 9.081189 BFGS: 187 15:55:38 -78.128173 9.324990 BFGS: 188 15:55:38 -78.764643 10.507643 BFGS: 189 15:55:38 -79.397441 10.541163 BFGS: 190 15:55:38 -79.953255 10.586527 BFGS: 191 15:55:38 -80.515646 10.590630 BFGS: 192 15:55:38 -81.016563 10.676081 BFGS: 193 15:55:38 -81.538540 10.707505 BFGS: 194 15:55:38 -82.033663 10.770781 BFGS: 195 15:55:38 -82.530745 10.815564 BFGS: 196 15:55:38 -83.034160 10.859182 BFGS: 197 15:55:38 -83.547530 10.920554 BFGS: 198 15:55:38 -84.067552 10.989331 BFGS: 199 15:55:38 -84.596978 11.064676 BFGS: 200 15:55:38 -85.136563 11.144172 BFGS: 201 15:55:38 -85.697720 11.227100 BFGS: 202 15:55:38 -86.251878 11.286431 BFGS: 203 15:55:38 -86.804998 11.342345 BFGS: 204 15:55:38 -87.362484 11.367496 BFGS: 205 15:55:38 -87.929562 11.401329 BFGS: 206 15:55:38 -88.512404 11.443231 BFGS: 207 15:55:38 -89.116995 11.488817 BFGS: 208 15:55:38 -89.753253 11.547855 BFGS: 209 15:55:38 -90.418025 11.609783 BFGS: 210 15:55:38 -91.112632 11.678048 BFGS: 211 15:55:38 -91.852067 11.737197 BFGS: 212 15:55:38 -92.618179 11.769212 BFGS: 213 15:55:38 -93.400538 11.769560 BFGS: 214 15:55:38 -94.189789 11.757813 BFGS: 215 15:55:38 -94.984516 11.733678 BFGS: 216 15:55:38 -95.783149 11.709187 BFGS: 217 15:55:38 -96.583342 11.659780 BFGS: 218 15:55:38 -97.384265 11.582489 BFGS: 219 15:55:38 -98.173291 11.501829 BFGS: 220 15:55:38 -98.958689 11.442803 BFGS: 221 15:55:38 -99.727113 11.379141 BFGS: 222 15:55:38 -100.492848 11.304555 BFGS: 223 15:55:38 -101.249043 11.215822 BFGS: 224 15:55:39 -102.003291 11.150364 BFGS: 225 15:55:39 -102.737674 11.121980 BFGS: 226 15:55:39 -103.448392 11.035152 BFGS: 227 15:55:39 -104.148514 11.018374 BFGS: 228 15:55:39 -104.863037 10.936190 BFGS: 229 15:55:39 -105.583840 10.869342 BFGS: 230 15:55:39 -106.325165 10.788036 BFGS: 231 15:55:39 -107.101495 10.683044 BFGS: 232 15:55:39 -107.933110 10.551587 BFGS: 233 15:55:39 -108.788065 10.352163 BFGS: 234 15:55:39 -109.495059 10.135927 BFGS: 235 15:55:39 -110.114864 9.922534 BFGS: 236 15:55:39 -110.691912 9.714002 BFGS: 237 15:55:39 -111.241077 9.546222 BFGS: 238 15:55:39 -111.799546 9.437529 BFGS: 239 15:55:39 -112.303534 9.282001 BFGS: 240 15:55:39 -112.796878 9.141791 BFGS: 241 15:55:39 -113.259510 9.012662 BFGS: 242 15:55:39 -113.693637 8.924644 BFGS: 243 15:55:39 -114.071533 10.278353 BFGS: 244 15:55:39 -114.469499 8.751514 BFGS: 245 15:55:39 -114.841707 9.219629 BFGS: 246 15:55:39 -114.891168 770.602711 BFGS: 247 15:55:39 -115.243412 227.629185 BFGS: 248 15:55:39 -115.716046 310.919066 BFGS: 249 15:55:39 -116.137659 484.443645 BFGS: 250 15:55:39 -116.431008 662.204600 BFGS: 251 15:55:39 -116.749207 946.717936 BFGS: 252 15:55:39 -117.231060 858.389682 BFGS: 253 15:55:39 -117.758675 850.495771 BFGS: 254 15:55:39 -118.271769 846.540942 BFGS: 255 15:55:39 -118.778295 925.766718 BFGS: 256 15:55:39 -119.324811 1238.741750 BFGS: 257 15:55:39 -119.482361 6982.141559 BFGS: 258 15:55:39 -120.141637 680.170393 BFGS: 259 15:55:39 -120.627289 466.955171 BFGS: 260 15:55:39 -121.027326 246.020878 BFGS: 261 15:55:39 -121.370489 100.993150 BFGS: 262 15:55:39 -121.680280 13.974380 BFGS: 263 15:55:39 -121.974419 118.385114 BFGS: 264 15:55:39 -122.274373 435.104709 BFGS: 265 15:55:39 -122.579400 673.111123 BFGS: 266 15:55:39 -122.884822 777.365878 BFGS: 267 15:55:39 -123.244936 910.839354 BFGS: 268 15:55:39 -123.666039 1056.926941 BFGS: 269 15:55:39 -124.123663 1373.283103 BFGS: 270 15:55:39 -124.557245 1330.114862 BFGS: 271 15:55:39 -125.003863 1544.834122 BFGS: 272 15:55:39 -125.445855 1516.047237 BFGS: 273 15:55:39 -125.836135 1476.097379 BFGS: 274 15:55:39 -126.215986 1609.979974 BFGS: 275 15:55:39 -126.590982 1280.474000 BFGS: 276 15:55:39 -126.911743 1061.106607 BFGS: 277 15:55:39 -127.237913 853.986924 BFGS: 278 15:55:39 -127.557870 702.839253 BFGS: 279 15:55:39 -127.872901 578.659917 BFGS: 280 15:55:39 -128.179846 476.841032 BFGS: 281 15:55:39 -128.476029 391.224222 BFGS: 282 15:55:39 -128.759194 318.817001 BFGS: 283 15:55:39 -129.029392 257.440703 BFGS: 284 15:55:39 -129.283785 206.932889 BFGS: 285 15:55:39 -129.534120 166.181552 BFGS: 286 15:55:39 -129.798765 136.572336 BFGS: 287 15:55:39 -130.078665 111.014973 BFGS: 288 15:55:39 -130.371293 86.935939 BFGS: 289 15:55:39 -130.671359 59.720708 BFGS: 290 15:55:39 -130.954156 29.538329 BFGS: 291 15:55:39 -131.208390 11.060278 BFGS: 292 15:55:39 -131.431469 35.110350 BFGS: 293 15:55:39 -131.636966 67.138875 BFGS: 294 15:55:39 -131.806915 89.048787 BFGS: 295 15:55:39 -131.985886 103.062647 BFGS: 296 15:55:39 -132.196751 114.265075 BFGS: 297 15:55:39 -132.436707 120.364322 BFGS: 298 15:55:39 -132.706149 127.872608 BFGS: 299 15:55:39 -132.949214 131.541737 BFGS: 300 15:55:39 -133.186855 136.301385 BFGS: 301 15:55:39 -133.413580 140.037999 BFGS: 302 15:55:39 -133.636800 144.170399 BFGS: 303 15:55:40 -133.863307 149.027000 BFGS: 304 15:55:40 -134.077762 154.495032 BFGS: 305 15:55:40 -134.311537 157.115143 BFGS: 306 15:55:40 -134.560168 158.343652 BFGS: 307 15:55:40 -134.818280 158.511412 BFGS: 308 15:55:40 -135.082656 157.964268 BFGS: 309 15:55:40 -135.342239 157.001255 BFGS: 310 15:55:40 -135.596787 156.068712 BFGS: 311 15:55:40 -135.868632 155.638449 BFGS: 312 15:55:40 -136.121800 154.190293 BFGS: 313 15:55:40 -136.360869 152.613365 BFGS: 314 15:55:40 -136.659470 151.358144 BFGS: 315 15:55:40 -137.007320 150.997631 BFGS: 316 15:55:40 -137.332797 152.021862 BFGS: 317 15:55:40 -137.642040 153.307673 BFGS: 318 15:55:40 -137.886572 154.495562 BFGS: 319 15:55:40 -138.162528 152.610015 BFGS: 320 15:55:40 -138.416088 151.688297 BFGS: 321 15:55:40 -138.658363 150.659938 BFGS: 322 15:55:40 -138.886683 149.926873 BFGS: 323 15:55:40 -139.101523 149.353268 BFGS: 324 15:55:40 -139.304033 148.788904 BFGS: 325 15:55:40 -139.493985 148.037143 BFGS: 326 15:55:40 -139.673182 147.180981 BFGS: 327 15:55:40 -139.843476 146.241599 BFGS: 328 15:55:40 -140.007196 145.341406 BFGS: 329 15:55:40 -140.165078 144.428257 BFGS: 330 15:55:40 -140.317799 143.487467 BFGS: 331 15:55:40 -140.466168 142.565751 BFGS: 332 15:55:40 -140.610605 141.667676 BFGS: 333 15:55:40 -140.751475 140.796274 BFGS: 334 15:55:40 -140.889074 139.948383 BFGS: 335 15:55:40 -141.023629 139.115413 BFGS: 336 15:55:40 -141.155347 138.285034 BFGS: 337 15:55:40 -141.284437 137.447546 BFGS: 338 15:55:40 -141.411048 136.593447 BFGS: 339 15:55:40 -141.535629 135.718092 BFGS: 340 15:55:40 -141.658527 134.811929 BFGS: 341 15:55:40 -141.780012 133.868016 BFGS: 342 15:55:40 -141.900281 132.880142 BFGS: 343 15:55:40 -142.020344 131.839180 BFGS: 344 15:55:40 -142.140127 130.896060 BFGS: 345 15:55:40 -142.260124 129.886438 BFGS: 346 15:55:40 -142.380879 128.767990 BFGS: 347 15:55:40 -142.502432 127.549999 BFGS: 348 15:55:40 -142.624737 126.210238 BFGS: 349 15:55:40 -142.747371 124.748894 BFGS: 350 15:55:40 -142.870287 123.176002 BFGS: 351 15:55:40 -142.994734 121.494686 BFGS: 352 15:55:40 -143.123045 119.679163 BFGS: 353 15:55:40 -143.259859 117.688092 BFGS: 354 15:55:40 -143.415781 115.510539 BFGS: 355 15:55:40 -143.598051 113.042116 BFGS: 356 15:55:40 -143.811006 110.130645 BFGS: 357 15:55:40 -144.057780 106.668845 BFGS: 358 15:55:40 -144.338951 102.616619 BFGS: 359 15:55:40 -144.645944 98.114494 BFGS: 360 15:55:40 -144.951252 93.498278 BFGS: 361 15:55:40 -145.243948 89.047756 BFGS: 362 15:55:40 -145.524849 84.896309 BFGS: 363 15:55:40 -145.799784 81.093082 BFGS: 364 15:55:40 -146.076732 77.528907 BFGS: 365 15:55:40 -146.349509 74.109651 BFGS: 366 15:55:40 -146.615881 71.003730 BFGS: 367 15:55:40 -146.877198 68.201533 BFGS: 368 15:55:40 -147.135502 65.721413 BFGS: 369 15:55:40 -147.392766 63.548667 BFGS: 370 15:55:40 -147.650673 61.570424 BFGS: 371 15:55:40 -147.914044 59.733614 BFGS: 372 15:55:40 -148.174486 58.229544 BFGS: 373 15:55:40 -148.431745 56.896082 BFGS: 374 15:55:40 -148.687804 55.721425 BFGS: 375 15:55:40 -148.943609 54.731243 BFGS: 376 15:55:40 -149.197607 53.945596 BFGS: 377 15:55:40 -149.450747 53.321045 BFGS: 378 15:55:40 -149.704520 52.848537 BFGS: 379 15:55:40 -149.960001 52.510646 BFGS: 380 15:55:40 -150.218080 52.359366 BFGS: 381 15:55:40 -150.471802 52.298646 BFGS: 382 15:55:40 -150.722100 52.329891 BFGS: 383 15:55:40 -150.969919 52.514006 BFGS: 384 15:55:40 -151.215560 52.746328 BFGS: 385 15:55:40 -151.458856 52.980397 BFGS: 386 15:55:40 -151.699765 53.212217 BFGS: 387 15:55:40 -151.939539 53.458447 BFGS: 388 15:55:41 -152.179703 53.734957 BFGS: 389 15:55:41 -152.420523 54.033663 BFGS: 390 15:55:41 -152.662294 54.357114 BFGS: 391 15:55:41 -152.905310 54.696941 BFGS: 392 15:55:41 -153.150175 55.046497 BFGS: 393 15:55:41 -153.394656 55.410458 BFGS: 394 15:55:41 -153.636200 55.830588 BFGS: 395 15:55:41 -153.879731 56.285155 BFGS: 396 15:55:41 -154.122739 56.868212 BFGS: 397 15:55:41 -154.367309 57.472963 BFGS: 398 15:55:41 -154.606044 58.176319 BFGS: 399 15:55:41 -154.845055 58.764130 BFGS: 400 15:55:41 -155.074850 59.469706 BFGS: 401 15:55:41 -155.305971 59.980604 BFGS: 402 15:55:41 -155.525143 60.813081 BFGS: 403 15:55:41 -155.751100 61.483633 BFGS: 404 15:55:41 -155.974682 62.483697 BFGS: 405 15:55:41 -156.207775 63.239194 BFGS: 406 15:55:41 -156.472012 64.046521 BFGS: 407 15:55:42 -156.812269 64.123279 BFGS: 408 15:55:42 -157.275718 64.766550 BFGS: 409 15:55:42 -157.795945 63.075238 BFGS: 410 15:55:42 -158.294376 62.479256 BFGS: 411 15:55:42 -158.751603 62.279970 BFGS: 412 15:55:42 -159.191984 62.559216 BFGS: 413 15:55:42 -159.614016 63.202637 BFGS: 414 15:55:42 -160.029201 64.313660 BFGS: 415 15:55:42 -160.453299 65.960616 BFGS: 416 15:55:42 -160.572287 67.846693 BFGS: 417 15:55:42 -161.036657 68.939552 BFGS: 418 15:55:42 -161.635594 73.211107 BFGS: 419 15:55:42 -162.260684 77.511228 BFGS: 420 15:55:43 -162.870662 81.739590 BFGS: 421 15:55:43 -163.506679 86.034909 BFGS: 422 15:55:43 -164.169591 90.462898 BFGS: 423 15:55:43 -164.853479 94.945693 BFGS: 424 15:55:43 -165.637284 99.170578 BFGS: 425 15:55:43 -166.502464 103.113835 BFGS: 426 15:55:43 -167.469160 107.329419 BFGS: 427 15:55:43 -168.499663 112.639457 BFGS: 428 15:55:43 -169.498430 117.693195 BFGS: 429 15:55:43 -170.520078 123.814893 BFGS: 430 15:55:43 -171.541578 129.375656 BFGS: 431 15:55:43 -172.495376 134.329580 BFGS: 432 15:55:43 -173.419366 139.173248 BFGS: 433 15:55:43 -174.307072 143.534348 BFGS: 434 15:55:43 -175.163217 147.535668 BFGS: 435 15:55:43 -176.040945 152.976030 BFGS: 436 15:55:43 -176.967644 157.029952 BFGS: 437 15:55:43 -177.988311 160.066563 BFGS: 438 15:55:43 -179.106780 163.318902 BFGS: 439 15:55:43 -180.322951 166.643675 BFGS: 440 15:55:43 -181.688021 169.925106 BFGS: 441 15:55:43 -183.114274 173.238393 BFGS: 442 15:55:43 -184.582383 177.007877 BFGS: 443 15:55:43 -186.050968 180.617682 BFGS: 444 15:55:43 -187.473736 184.472288 BFGS: 445 15:55:43 -188.951110 188.501549 BFGS: 446 15:55:43 -190.622716 192.268250 BFGS: 447 15:55:43 -192.485402 195.560975 BFGS: 448 15:55:43 -194.548303 198.834651 BFGS: 449 15:55:43 -196.850915 202.166724 BFGS: 450 15:55:43 -199.376615 205.731617 BFGS: 451 15:55:43 -202.057162 209.370147 BFGS: 452 15:55:43 -204.896888 213.107668 BFGS: 453 15:55:43 -207.932982 216.110251 BFGS: 454 15:55:43 -210.670020 219.198669 BFGS: 455 15:55:43 -213.300742 221.313487 BFGS: 456 15:55:43 -215.962775 222.315991 BFGS: 457 15:55:43 -218.624744 222.230247 BFGS: 458 15:55:43 -221.277136 219.861668 BFGS: 459 15:55:44 -223.930974 216.871350 BFGS: 460 15:55:44 -226.601768 210.948150 BFGS: 461 15:55:44 -229.079351 207.586383 BFGS: 462 15:55:44 -231.342374 204.807244 BFGS: 463 15:55:44 -233.246106 201.283562 BFGS: 464 15:55:44 -234.825849 197.199143 BFGS: 465 15:55:44 -236.107711 193.019517 BFGS: 466 15:55:44 -237.524924 190.782451 BFGS: 467 15:55:44 -239.680890 189.892039 BFGS: 468 15:55:44 -242.921163 191.735847 BFGS: 469 15:55:44 -247.196148 193.841304 BFGS: 470 15:55:44 -252.378252 196.407575 BFGS: 471 15:55:44 -258.242455 198.980565 BFGS: 472 15:55:44 -263.851978 202.897344 BFGS: 473 15:55:44 -269.120796 206.593989 BFGS: 474 15:55:44 -273.769301 210.014797 BFGS: 475 15:55:44 -278.700586 213.124192 BFGS: 476 15:55:44 -284.459306 216.217201 BFGS: 477 15:55:44 -290.620624 220.428394 BFGS: 478 15:55:44 -296.723035 226.157371 BFGS: 479 15:55:44 -302.400942 229.543215 BFGS: 480 15:55:44 -306.603281 241.663240 BFGS: 481 15:55:44 -310.534178 249.480992 BFGS: 482 15:55:44 -314.727759 255.929440 BFGS: 483 15:55:45 -320.300366 250.921220 BFGS: 484 15:55:45 -327.972128 273.045495 BFGS: 485 15:55:45 -337.589577 265.421691 BFGS: 486 15:55:45 -346.207280 275.623504 BFGS: 487 15:55:45 -354.902501 280.644406 BFGS: 488 15:55:45 -363.471898 317.693371 BFGS: 489 15:55:45 -372.277893 337.053856 BFGS: 490 15:55:45 -382.233819 367.864766 BFGS: 491 15:55:45 -393.436641 401.420100 BFGS: 492 15:55:45 -405.491686 427.811441 BFGS: 493 15:55:46 -418.728236 463.821354 BFGS: 494 15:55:46 -431.369383 507.549615 BFGS: 495 15:55:46 -447.772639 575.227443 BFGS: 496 15:55:46 -473.722117 606.115824 BFGS: 497 15:55:46 -499.775599 682.907992 BFGS: 498 15:55:47 -521.862538 670.564388 BFGS: 499 15:55:47 -550.876563 925.377439 BFGS: 500 15:55:47 -582.727189 937.199936 BFGS: 501 15:55:47 -614.604635 1029.781769 BFGS: 502 15:55:48 -646.212855 1181.679267 BFGS: 503 15:55:48 -686.369222 1278.252490 BFGS: 504 15:55:49 -727.324897 1462.402123 BFGS: 505 15:55:49 -780.572806 1686.038329 BFGS: 506 15:55:50 -825.070639 1975.571200 BFGS: 507 15:55:50 -896.823032 2289.877453 BFGS: 508 15:55:51 -984.463462 2799.339381 BFGS: 509 15:55:52 -1099.723239 3346.510668 BFGS: 510 15:55:52 -1241.388443 4490.991100 BFGS: 511 15:55:53 -1448.861207 5713.851936 BFGS: 512 15:55:54 -1598.477878 6891.650903 BFGS: 513 15:55:54 -1799.809874 8475.266850 BFGS: 514 15:55:55 -2014.864355 10123.903562 BFGS: 515 15:55:56 -2199.257051 11975.793966 BFGS: 516 15:55:57 -2317.877496 13703.555002 BFGS: 517 15:55:58 -2427.265852 15134.569025 BFGS: 518 15:56:00 -2555.840478 16992.901433 BFGS: 519 15:56:01 -2768.215302 20490.800203 BFGS: 520 15:56:03 -3361.275231 27560.476562 BFGS: 521 15:56:05 -3628.151548 31792.218506 BFGS: 522 15:56:07 -3884.369042 36372.412953 BFGS: 523 15:56:08 -4146.221462 40941.920346 BFGS: 524 15:56:10 -4456.826342 44510.623649 BFGS: 525 15:56:12 -4903.425489 49018.805484 BFGS: 526 15:56:14 -5100.279924 51092.888298 BFGS: 527 15:56:16 -5296.965003 53802.193040 BFGS: 528 15:56:18 -5774.528048 60551.015588 BFGS: 529 15:56:20 -6465.113463 71310.591387 BFGS: 530 15:56:22 -6908.078238 77780.477004 BFGS: 531 15:56:24 -7774.162182 92080.137144 BFGS: 532 15:56:26 -8883.738930 110742.212346 BFGS: 533 15:56:29 -9636.304492 123563.660299 BFGS: 534 15:56:32 -10371.188301 136865.430356 BFGS: 535 15:56:34 -11010.024955 147483.130564 BFGS: 536 15:56:37 -11877.353631 165127.457511 BFGS: 537 15:56:40 -12764.922336 184427.273660 BFGS: 538 15:56:43 -13601.889771 202630.308555 BFGS: 539 15:56:47 -14849.525922 241551.950538 BFGS: 540 15:56:51 -16328.631499 296267.273805 BFGS: 541 15:56:56 -17581.576394 342530.939677 BFGS: 542 15:57:02 -19364.146132 416260.898878 BFGS: 543 15:57:08 -20610.037599 468741.959593 BFGS: 544 15:57:16 -22391.764887 552124.240833 BFGS: 545 15:57:24 -24096.314546 647372.129013 BFGS: 546 15:57:34 -26446.005400 795529.635200 BFGS: 547 15:57:48 -31135.017047 1116936.932233 BFGS: 548 15:58:04 -33228.964982 1263979.874174 BFGS: 549 15:58:21 -34329.609824 1357362.502025 BFGS: 550 15:58:40 -35196.190838 1439601.384282 BFGS: 551 15:59:00 -36040.393109 1525257.251460 BFGS: 552 15:59:22 -37102.629025 1646810.354509 BFGS: 553 15:59:50 -39549.682398 1974986.342161 BFGS: 554 16:00:40 -44517.901946 2915317.265465 Minimization stalled after 554 steps. Maximum force component: 301098.72199584846 eV/Angstrom Maximum stress component: 1514438.597264284 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.54289459 0.25 0.00240534] [0.45710541 0.75 0.99759466] [0.61890317 0.25 0.96907104] [0.38109683 0.75 0.03092896] [0.62603129 0.25 0.96585339] [0.37396871 0.75 0.03414661] [0.23153623 0.25 0.55636244] [0.76846377 0.75 0.44363756] [0.06427941 0.25 0.72938356] [0.93572059 0.75 0.27061644] [0.66474895 0.25 0.7147241 ] [0.33525105 0.75 0.2852759 ]] cellpar = Cell([[4.764899008014816, 4.5647609102077e-17, -0.36550859909240785], [2.395740003182486e-17, 0.010066400461708104, 2.0901163950778577e-17], [11.84085166666604, 1.4617086464303615e-15, 8.51420076972344]]) forces = [[ 2.22816805e+04 2.67665647e-12 1.55050235e+04] [-2.22816805e+04 -2.67665647e-12 -1.55050235e+04] [ 1.11943032e+04 4.81973309e-12 3.20748502e+04] [-1.11943032e+04 -4.81973309e-12 -3.20748502e+04] [ 6.39918301e+02 4.03842470e-12 2.81308575e+04] [-6.39918301e+02 -4.03842470e-12 -2.81308575e+04] [-6.86349374e+03 -2.92584497e-11 -2.03488531e+05] [ 6.86349374e+03 2.92584497e-11 2.03488531e+05] [ 1.98760446e+05 4.71702684e-11 3.01098722e+05] [-1.98760446e+05 -4.71702684e-11 -3.01098722e+05] [-1.17293382e+05 -2.24416661e-12 1.16672911e+03] [ 1.17293382e+05 2.24416661e-12 -1.16672911e+03]] stress = [-1.51443860e+06 1.96871391e+05 -4.92365949e+05 -1.57028870e-09 7.89270429e+05 3.04693185e-09] energy per atom = -3709.82516213409 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0