element(s): ['O', 'Ti'] AFLOW prototype label: AB6_hP14_163_c_i Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2263', '1.8518263', '0.33180195', '0.99604897', '0.38086731'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33180195 0.99604897 0.38086731]] spacegroup = 163 cell = [[5.2263, 0, 0], [-2.61315, 4.5261085677986, 0], [0, 0, 9.6782]] ========================================= Step Time Energy fmax BFGS: 0 09:27:49 5.787117 1.2960 BFGS: 1 09:27:49 5.459967 1.3423 BFGS: 2 09:27:49 4.534044 1.4717 BFGS: 3 09:27:49 3.538235 1.6190 BFGS: 4 09:27:49 2.459447 1.7756 BFGS: 5 09:27:49 1.316011 1.8844 BFGS: 6 09:27:49 0.196662 2.0499 BFGS: 7 09:27:49 -0.932195 2.1728 BFGS: 8 09:27:49 -2.031447 2.6311 BFGS: 9 09:27:49 -2.836439 5.7740 BFGS: 10 09:27:49 -3.394552 7.4511 BFGS: 11 09:27:49 -3.994717 7.4786 BFGS: 12 09:27:49 -4.648409 7.5071 BFGS: 13 09:27:49 -5.363990 7.5310 BFGS: 14 09:27:49 -6.165879 7.5677 BFGS: 15 09:27:49 -7.079902 7.6053 BFGS: 16 09:27:49 -8.132987 7.6476 BFGS: 17 09:27:49 -9.344998 7.6960 BFGS: 18 09:27:49 -10.564044 4.7160 BFGS: 19 09:27:49 -11.668515 2.8213 BFGS: 20 09:27:50 -12.703546 2.2920 BFGS: 21 09:27:50 -13.718851 2.1383 BFGS: 22 09:27:50 -14.696892 2.0679 BFGS: 23 09:27:50 -15.627660 2.2147 BFGS: 24 09:27:50 -16.474569 2.3219 BFGS: 25 09:27:50 -17.302807 2.4514 BFGS: 26 09:27:50 -18.124518 2.5479 BFGS: 27 09:27:50 -18.942807 2.6184 BFGS: 28 09:27:50 -19.759836 2.6603 BFGS: 29 09:27:50 -20.565904 2.7100 BFGS: 30 09:27:50 -21.332155 2.7748 BFGS: 31 09:27:50 -22.041198 2.8212 BFGS: 32 09:27:50 -22.686933 2.8572 BFGS: 33 09:27:50 -23.262532 2.8843 BFGS: 34 09:27:50 -23.765396 2.9013 BFGS: 35 09:27:50 -24.203781 2.8443 BFGS: 36 09:27:50 -24.693369 2.5223 BFGS: 37 09:27:50 -25.363718 2.0912 BFGS: 38 09:27:50 -26.071069 2.1339 BFGS: 39 09:27:50 -26.564687 2.4165 BFGS: 40 09:27:50 -26.882481 2.5733 BFGS: 41 09:27:50 -27.160801 2.6435 BFGS: 42 09:27:50 -27.432670 2.7244 BFGS: 43 09:27:50 -27.712859 2.8542 BFGS: 44 09:27:50 -28.008114 2.9724 BFGS: 45 09:27:50 -28.320183 3.0685 BFGS: 46 09:27:50 -28.647777 3.1470 BFGS: 47 09:27:50 -28.989451 3.2135 BFGS: 48 09:27:50 -29.347524 3.3466 BFGS: 49 09:27:50 -29.733845 3.4791 BFGS: 50 09:27:50 -30.149582 3.6077 BFGS: 51 09:27:50 -30.594705 3.7318 BFGS: 52 09:27:50 -31.068457 3.8502 BFGS: 53 09:27:50 -31.569522 3.9613 BFGS: 54 09:27:50 -32.096250 4.0632 BFGS: 55 09:27:50 -32.652823 4.2651 BFGS: 56 09:27:50 -33.255137 4.4781 BFGS: 57 09:27:50 -33.902146 4.6860 BFGS: 58 09:27:50 -34.593982 4.8939 BFGS: 59 09:27:50 -35.330733 5.0794 BFGS: 60 09:27:50 -36.115458 5.2360 BFGS: 61 09:27:50 -36.958378 5.3510 BFGS: 62 09:27:50 -37.893241 5.3965 BFGS: 63 09:27:50 -39.040688 5.4057 BFGS: 64 09:27:50 -40.501627 5.4956 BFGS: 65 09:27:50 -42.315932 5.7981 BFGS: 66 09:27:50 -44.258165 6.1207 BFGS: 67 09:27:50 -46.203930 6.3830 BFGS: 68 09:27:50 -48.189945 6.6131 BFGS: 69 09:27:50 -50.234658 6.7869 BFGS: 70 09:27:50 -52.359202 6.8924 BFGS: 71 09:27:50 -54.586822 6.9264 BFGS: 72 09:27:50 -56.898989 6.8666 BFGS: 73 09:27:50 -59.218928 6.6927 BFGS: 74 09:27:50 -61.482822 6.3983 BFGS: 75 09:27:50 -63.635735 5.9846 BFGS: 76 09:27:50 -65.278490 5.4412 BFGS: 77 09:27:50 -66.038842 4.7758 BFGS: 78 09:27:50 -66.468433 4.5695 BFGS: 79 09:27:50 -66.810989 5.0019 BFGS: 80 09:27:50 -67.032251 5.3250 BFGS: 81 09:27:50 -67.209551 5.2667 BFGS: 82 09:27:50 -67.445907 5.2508 BFGS: 83 09:27:50 -67.628818 5.1659 BFGS: 84 09:27:50 -67.787627 5.0490 BFGS: 85 09:27:50 -67.928386 4.9222 BFGS: 86 09:27:50 -68.053355 4.8001 BFGS: 87 09:27:50 -68.164391 4.7103 BFGS: 88 09:27:50 -68.272553 4.9461 BFGS: 89 09:27:50 -68.393170 4.9420 BFGS: 90 09:27:50 -68.371615 4.7047 BFGS: 91 09:27:50 -68.415634 4.5866 BFGS: 92 09:27:50 -68.426741 5.1604 BFGS: 93 09:27:50 -68.461463 4.2905 BFGS: 94 09:27:50 -68.438357 12.3087 BFGS: 95 09:27:50 -68.482723 5.5574 BFGS: 96 09:27:50 -68.487938 5.0340 BFGS: 97 09:27:50 -68.517288 4.0829 BFGS: 98 09:27:50 -68.503784 24.1172 BFGS: 99 09:27:50 -68.536938 6.7998 BFGS: 100 09:27:50 -68.545347 4.3976 BFGS: 101 09:27:50 -68.566412 3.9803 BFGS: 102 09:27:50 -68.564866 151.4924 BFGS: 103 09:27:50 -68.512596 14.2516 BFGS: 104 09:27:50 -68.544354 12.2549 BFGS: 105 09:27:50 -68.561982 4.6159 BFGS: 106 09:27:50 -68.564977 3.8529 BFGS: 107 09:27:50 -68.568782 5.1451 BFGS: 108 09:27:50 -68.577037 10.2549 BFGS: 109 09:27:50 -68.593004 24.8898 BFGS: 110 09:27:50 -68.613053 27.6359 BFGS: 111 09:27:50 -68.619039 9.5168 BFGS: 112 09:27:50 -68.627577 10.4732 BFGS: 113 09:27:50 -68.264941 4.6980 BFGS: 114 09:27:50 -68.545149 19.3642 BFGS: 115 09:27:50 -68.545784 4.7332 BFGS: 116 09:27:50 -68.580495 5.8335 BFGS: 117 09:27:50 -66.357608 4.9214 BFGS: 118 09:27:50 -68.400408 5.9197 BFGS: 119 09:27:50 -68.039224 3.5216 BFGS: 120 09:27:50 -68.269888 3.7251 BFGS: 121 09:27:50 -67.536116 4.5587 BFGS: 122 09:27:50 -68.442069 4.0239 BFGS: 123 09:27:50 -68.544056 4.6578 BFGS: 124 09:27:50 -66.995920 4.5210 BFGS: 125 09:27:50 -68.546330 27.0905 BFGS: 126 09:27:50 -68.068610 4.3356 BFGS: 127 09:27:50 -68.408457 5.7176 BFGS: 128 09:27:50 -68.019455 3.5853 BFGS: 129 09:27:50 -68.243208 3.7436 BFGS: 130 09:27:50 -67.571193 4.4216 BFGS: 131 09:27:50 -68.429569 4.0252 BFGS: 132 09:27:50 -68.542573 4.7810 BFGS: 133 09:27:50 -66.716289 4.5573 BFGS: 134 09:27:50 -68.538358 11.8922 BFGS: 135 09:27:50 -67.989999 3.6582 BFGS: 136 09:27:50 -68.217250 3.7822 BFGS: 137 09:27:50 -67.768262 4.3268 BFGS: 138 09:27:50 -68.401114 3.9886 BFGS: 139 09:27:50 -68.516501 4.4503 BFGS: 140 09:27:50 -67.071230 4.3913 BFGS: 141 09:27:51 -68.639492 23.5222 BFGS: 142 09:27:51 -68.186284 4.5429 BFGS: 143 09:27:51 -68.507533 9.6610 BFGS: 144 09:27:51 -68.017025 3.6968 BFGS: 145 09:27:51 -68.241017 3.8161 BFGS: 146 09:27:51 -67.849304 4.3148 BFGS: 147 09:27:51 -68.413168 4.0106 BFGS: 148 09:27:51 -68.524014 4.4501 BFGS: 149 09:27:51 -67.177621 4.3469 BFGS: 150 09:27:51 -68.653455 11.0901 BFGS: 151 09:27:51 -68.186450 4.5241 BFGS: 152 09:27:51 -68.499945 8.8822 BFGS: 153 09:27:51 -68.004017 3.6949 BFGS: 154 09:27:51 -68.235812 3.8120 BFGS: 155 09:27:51 -67.799625 4.3000 BFGS: 156 09:27:51 -68.417986 4.0170 BFGS: 157 09:27:51 -68.534663 4.5237 BFGS: 158 09:27:51 -67.088464 4.3649 BFGS: 159 09:27:51 -68.611399 112.8773 BFGS: 160 09:27:51 -68.042121 3.4421 BFGS: 161 09:27:51 -68.100106 3.5252 BFGS: 162 09:27:51 -68.247518 3.9853 BFGS: 163 09:27:51 -68.273405 4.1177 BFGS: 164 09:27:51 -68.349143 4.4291 BFGS: 165 09:27:51 -68.477208 6.3553 BFGS: 166 09:27:51 -68.511387 4.5821 BFGS: 167 09:27:51 -68.607293 4.3925 BFGS: 168 09:27:51 -68.343306 5.6911 BFGS: 169 09:27:51 -68.651679 4.9028 BFGS: 170 09:27:51 -68.657985 8.4742 BFGS: 171 09:27:51 -68.683967 3.7262 BFGS: 172 09:27:51 -68.699608 9.5944 BFGS: 173 09:27:51 -68.658989 56.4518 BFGS: 174 09:27:51 -68.531278 6.1206 BFGS: 175 09:27:51 -68.658426 12.1868 BFGS: 176 09:27:51 -68.696774 32.8078 BFGS: 177 09:27:51 -68.704156 12.9297 BFGS: 178 09:27:51 -68.711077 11.7934 BFGS: 179 09:27:51 -68.639915 17.3446 BFGS: 180 09:27:51 -68.628680 116.6746 BFGS: 181 09:27:51 -68.655370 14.4272 BFGS: 182 09:27:51 -68.663270 13.8895 BFGS: 183 09:27:51 -68.698207 16.8062 BFGS: 184 09:27:51 -68.700632 3.7899 BFGS: 185 09:27:51 -68.704920 3.7932 BFGS: 186 09:27:51 -68.688546 4.8028 BFGS: 187 09:27:51 -68.715522 50.4348 BFGS: 188 09:27:51 -68.689667 27.7099 BFGS: 189 09:27:51 -68.692486 126.0630 BFGS: 190 09:27:51 -68.698776 193.3388 BFGS: 191 09:27:51 -68.517270 77.6049 BFGS: 192 09:27:51 -68.601915 9.5808 BFGS: 193 09:27:51 -68.631210 15.1344 BFGS: 194 09:27:51 -68.646247 76.7566 BFGS: 195 09:27:51 -68.680900 96.1880 BFGS: 196 09:27:51 -68.666251 81.2245 BFGS: 197 09:27:51 -68.720603 26.3954 BFGS: 198 09:27:51 -68.720831 30.5472 BFGS: 199 09:27:51 -68.724185 3.9266 BFGS: 200 09:27:51 -68.724698 3.8414 BFGS: 201 09:27:51 -68.728261 10.9811 BFGS: 202 09:27:51 -68.728706 5.4532 BFGS: 203 09:27:51 -68.729131 5.4425 BFGS: 204 09:27:51 -68.731145 124.8655 BFGS: 205 09:27:51 -68.646392 3.8440 BFGS: 206 09:27:51 -68.723028 4.5546 BFGS: 207 09:27:51 -68.724599 3.9145 BFGS: 208 09:27:51 -68.736060 11.2431 BFGS: 209 09:27:51 -68.737968 501.4062 BFGS: 210 09:27:51 -68.721026 16.2615 BFGS: 211 09:27:51 -68.692081 2710.4706 BFGS: 212 09:27:51 -68.723330 49.9923 BFGS: 213 09:27:51 -68.724418 50.2955 BFGS: 214 09:27:51 -68.725488 50.6768 BFGS: 215 09:27:51 -68.725680 50.4511 BFGS: 216 09:27:51 -68.730488 36.6811 BFGS: 217 09:27:51 -68.734542 4.3931 BFGS: 218 09:27:51 -68.735938 3.8457 BFGS: 219 09:27:51 -68.736468 4.8890 BFGS: 220 09:27:51 -68.736500 4.8982 BFGS: 221 09:27:51 -68.739476 7.9869 BFGS: 222 09:27:51 -68.739049 131.3775 BFGS: 223 09:27:51 -68.661543 3.8241 BFGS: 224 09:27:51 -68.729864 5.0991 BFGS: 225 09:27:51 -68.722910 4.3470 BFGS: 226 09:27:51 -68.684982 15091.4446 BFGS: 227 09:27:51 -68.728524 6.5322 BFGS: 228 09:27:51 -68.729418 6.3605 BFGS: 229 09:27:51 -68.730084 6.0316 BFGS: 230 09:27:51 -68.730091 6.0178 BFGS: 231 09:27:51 -68.731103 3.9312 BFGS: 232 09:27:51 -68.732028 5.7073 BFGS: 233 09:27:51 -68.732821 11.6753 BFGS: 234 09:27:51 -68.733169 12.3688 BFGS: 235 09:27:51 -68.733285 11.6447 BFGS: 236 09:27:51 -68.733383 11.4677 BFGS: 237 09:27:51 -68.733882 10.7914 BFGS: 238 09:27:51 -68.734946 9.6947 BFGS: 239 09:27:51 -68.737893 5.1509 BFGS: 240 09:27:51 -68.658065 1030.6069 BFGS: 241 09:27:51 -68.735013 50.5584 BFGS: 242 09:27:51 -68.700419 135.2528 BFGS: 243 09:27:51 -68.744430 30.1506 BFGS: 244 09:27:51 -68.747782 13.1221 BFGS: 245 09:27:51 -68.748831 13.1751 BFGS: 246 09:27:51 -68.749043 6.1189 BFGS: 247 09:27:51 -68.749120 5.1462 BFGS: 248 09:27:51 -68.749203 4.7514 BFGS: 249 09:27:51 -68.749243 4.8997 BFGS: 250 09:27:51 -68.749445 5.7663 BFGS: 251 09:27:51 -68.749861 7.4706 BFGS: 252 09:27:51 -68.751071 12.9233 BFGS: 253 09:27:51 -68.742781 26.4122 BFGS: 254 09:27:51 -68.750606 622.1922 BFGS: 255 09:27:51 -68.728393 11.8131 BFGS: 256 09:27:51 -68.741415 18.7530 BFGS: 257 09:27:51 -68.737293 1051.5130 BFGS: 258 09:27:51 -68.736017 15.0440 BFGS: 259 09:27:51 -68.737019 14.9390 BFGS: 260 09:27:51 -68.739251 14.3796 BFGS: 261 09:27:51 -68.739689 14.3069 BFGS: 262 09:27:51 -68.744399 34.0366 BFGS: 263 09:27:51 -68.745207 10.0832 BFGS: 264 09:27:51 -68.748071 3.9015 BFGS: 265 09:27:51 -68.699566 370.4326 BFGS: 266 09:27:51 -68.735999 47.3014 BFGS: 267 09:27:51 -68.736427 46.8178 BFGS: 268 09:27:51 -68.736633 46.0312 BFGS: 269 09:27:51 -68.736711 45.3519 BFGS: 270 09:27:51 -68.736778 43.9525 BFGS: 271 09:27:51 -68.736818 42.8606 BFGS: 272 09:27:51 -68.736940 39.2525 BFGS: 273 09:27:51 -68.737026 36.4134 BFGS: 274 09:27:51 -68.737059 35.0205 BFGS: 275 09:27:51 -68.737069 34.8383 BFGS: 276 09:27:51 -68.737087 34.8656 BFGS: 277 09:27:51 -68.737126 35.1633 BFGS: 278 09:27:51 -68.737226 35.9711 BFGS: 279 09:27:51 -68.737488 37.8178 BFGS: 280 09:27:51 -68.738209 42.4631 BFGS: 281 09:27:51 -68.740615 60.0083 BFGS: 282 09:27:51 -68.694595 37.0742 BFGS: 283 09:27:51 -68.751169 121.6023 BFGS: 284 09:27:51 -68.725473 27.4187 BFGS: 285 09:27:51 -68.729950 24.9626 BFGS: 286 09:27:51 -68.732973 27.7826 BFGS: 287 09:27:51 -68.691761 149.3832 BFGS: 288 09:27:51 -68.718992 23.6714 BFGS: 289 09:27:51 -68.737096 54.3830 BFGS: 290 09:27:51 -68.738047 12.5825 BFGS: 291 09:27:51 -68.742458 4.2912 BFGS: 292 09:27:51 -68.741930 49.6583 BFGS: 293 09:27:51 -68.744564 6.8720 BFGS: 294 09:27:51 -68.745538 10.5225 BFGS: 295 09:27:51 -68.744389 98.2499 BFGS: 296 09:27:51 -68.726288 4.4776 BFGS: 297 09:27:51 -68.733573 4.7309 BFGS: 298 09:27:51 -68.636310 4.0227 BFGS: 299 09:27:51 -68.740548 25.2368 BFGS: 300 09:27:51 -68.673713 4.0757 BFGS: 301 09:27:51 -68.718458 4.4738 BFGS: 302 09:27:51 -68.666615 4.2271 BFGS: 303 09:27:51 -68.749131 10.8894 BFGS: 304 09:27:52 -68.731970 9.1821 BFGS: 305 09:27:52 -68.747757 237.7688 BFGS: 306 09:27:52 -68.747830 30.1111 BFGS: 307 09:27:52 -68.748039 59.3443 BFGS: 308 09:27:52 -68.752228 122.5822 BFGS: 309 09:27:52 -68.749676 52.0928 BFGS: 310 09:27:52 -68.751097 60.9499 BFGS: 311 09:27:52 -68.740879 50.0486 BFGS: 312 09:27:52 -68.743192 38.4026 BFGS: 313 09:27:52 -68.746552 74.5453 BFGS: 314 09:27:52 -68.747207 21.4617 BFGS: 315 09:27:52 -68.748851 14.8237 BFGS: 316 09:27:52 -68.753093 125.4208 BFGS: 317 09:27:52 -68.724939 62.7594 BFGS: 318 09:27:52 -68.738593 34.0335 BFGS: 319 09:27:52 -68.743337 6.9182 BFGS: 320 09:27:52 -68.743806 3.9645 BFGS: 321 09:27:52 -68.744515 8.2476 BFGS: 322 09:27:52 -68.746201 40.2997 BFGS: 323 09:27:52 -68.749433 26.9060 BFGS: 324 09:27:52 -68.637032 4.9592 BFGS: 325 09:27:52 -68.667916 5.8907 BFGS: 326 09:27:52 -66.787108 4.4529 BFGS: 327 09:27:52 -68.170050 4.0576 BFGS: 328 09:27:52 -67.785033 3.6906 BFGS: 329 09:27:52 -68.377525 3.8710 BFGS: 330 09:27:52 -67.278206 4.2634 BFGS: 331 09:27:52 -68.568668 4.7530 BFGS: 332 09:27:52 -67.482407 3.6800 BFGS: 333 09:27:52 -68.132127 3.7681 BFGS: 334 09:27:52 -67.665988 4.1534 BFGS: 335 09:27:52 -68.656966 5.4475 BFGS: 336 09:27:52 -68.447637 4.2178 BFGS: 337 09:27:52 -68.718653 16.6364 BFGS: 338 09:27:52 -67.403938 3.5894 BFGS: 339 09:27:52 -68.039985 3.7334 BFGS: 340 09:27:52 -67.816971 4.1913 BFGS: 341 09:27:52 -68.578772 4.3260 BFGS: 342 09:27:52 -68.569902 4.7864 BFGS: 343 09:27:52 -68.689062 7.2166 BFGS: 344 09:27:52 -68.736124 32.8044 BFGS: 345 09:27:52 -68.710830 10.9389 BFGS: 346 09:27:52 -68.724358 18.5282 BFGS: 347 09:27:52 -68.431734 4.1964 BFGS: 348 09:27:52 -68.653506 6.6893 BFGS: 349 09:27:52 -67.594683 3.6862 BFGS: 350 09:27:52 -68.165253 3.7709 BFGS: 351 09:27:52 -67.883055 4.1128 BFGS: 352 09:27:52 -68.627572 4.7984 BFGS: 353 09:27:52 -68.548338 4.6347 BFGS: 354 09:27:52 -68.722335 15.8328 BFGS: 355 09:27:52 -68.694834 10.6502 BFGS: 356 09:27:52 -68.735089 242.9136 BFGS: 357 09:27:52 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3.8444 BFGS: 9666 09:29:02 -68.361405 3.9667 BFGS: 9667 09:29:02 -68.647870 3.9049 BFGS: 9668 09:29:02 -68.329358 3.7712 BFGS: 9669 09:29:02 -68.615024 3.8444 BFGS: 9670 09:29:02 -68.361307 3.9668 BFGS: 9671 09:29:02 -68.647848 3.9049 BFGS: 9672 09:29:02 -68.329239 3.7712 BFGS: 9673 09:29:02 -68.614981 3.8443 BFGS: 9674 09:29:02 -68.361208 3.9668 BFGS: 9675 09:29:02 -68.647825 3.9049 BFGS: 9676 09:29:02 -68.329121 3.7712 BFGS: 9677 09:29:02 -68.614937 3.8443 BFGS: 9678 09:29:02 -68.361110 3.9668 BFGS: 9679 09:29:02 -68.647802 3.9048 BFGS: 9680 09:29:02 -68.329002 3.7712 BFGS: 9681 09:29:02 -68.614894 3.8443 BFGS: 9682 09:29:02 -68.361011 3.9668 BFGS: 9683 09:29:02 -68.647779 3.9048 BFGS: 9684 09:29:02 -68.328883 3.7712 BFGS: 9685 09:29:02 -68.614850 3.8443 BFGS: 9686 09:29:02 -68.360913 3.9668 BFGS: 9687 09:29:02 -68.647756 3.9048 BFGS: 9688 09:29:02 -68.328765 3.7712 BFGS: 9689 09:29:02 -68.614807 3.8442 BFGS: 9690 09:29:02 -68.360815 3.9668 BFGS: 9691 09:29:02 -68.647733 3.9048 BFGS: 9692 09:29:02 -68.328646 3.7712 BFGS: 9693 09:29:02 -68.614764 3.8442 BFGS: 9694 09:29:02 -68.360716 3.9668 BFGS: 9695 09:29:02 -68.647710 3.9047 BFGS: 9696 09:29:02 -68.328528 3.7713 BFGS: 9697 09:29:02 -68.614720 3.8442 BFGS: 9698 09:29:02 -68.360618 3.9668 BFGS: 9699 09:29:02 -68.647687 3.9047 BFGS: 9700 09:29:02 -68.328409 3.7713 BFGS: 9701 09:29:02 -68.614677 3.8442 BFGS: 9702 09:29:02 -68.360520 3.9668 BFGS: 9703 09:29:02 -68.647665 3.9047 BFGS: 9704 09:29:02 -68.328291 3.7713 BFGS: 9705 09:29:02 -68.614634 3.8441 BFGS: 9706 09:29:02 -68.360421 3.9669 BFGS: 9707 09:29:02 -68.647642 3.9047 BFGS: 9708 09:29:02 -68.328172 3.7713 BFGS: 9709 09:29:02 -68.614590 3.8441 BFGS: 9710 09:29:02 -68.360323 3.9669 BFGS: 9711 09:29:02 -68.647619 3.9046 BFGS: 9712 09:29:02 -68.328054 3.7713 BFGS: 9713 09:29:02 -68.614547 3.8441 BFGS: 9714 09:29:02 -68.360225 3.9669 BFGS: 9715 09:29:02 -68.647596 3.9046 BFGS: 9716 09:29:02 -68.327936 3.7713 BFGS: 9717 09:29:02 -68.614504 3.8441 BFGS: 9718 09:29:02 -68.360126 3.9669 BFGS: 9719 09:29:02 -68.647573 3.9046 BFGS: 9720 09:29:02 -68.327817 3.7713 BFGS: 9721 09:29:02 -68.614460 3.8441 BFGS: 9722 09:29:02 -68.360028 3.9669 BFGS: 9723 09:29:02 -68.647550 3.9046 BFGS: 9724 09:29:02 -68.327699 3.7713 BFGS: 9725 09:29:02 -68.614417 3.8440 BFGS: 9726 09:29:02 -68.359930 3.9669 BFGS: 9727 09:29:02 -68.647527 3.9046 BFGS: 9728 09:29:02 -68.327580 3.7714 BFGS: 9729 09:29:02 -68.614374 3.8440 BFGS: 9730 09:29:02 -68.359831 3.9669 BFGS: 9731 09:29:02 -68.647505 3.9045 BFGS: 9732 09:29:02 -68.327462 3.7714 BFGS: 9733 09:29:02 -68.614330 3.8440 BFGS: 9734 09:29:02 -68.359733 3.9669 BFGS: 9735 09:29:02 -68.647482 3.9045 BFGS: 9736 09:29:02 -68.327343 3.7714 BFGS: 9737 09:29:02 -68.614287 3.8440 BFGS: 9738 09:29:02 -68.359635 3.9669 BFGS: 9739 09:29:02 -68.647459 3.9045 BFGS: 9740 09:29:02 -68.327225 3.7714 BFGS: 9741 09:29:02 -68.614244 3.8439 BFGS: 9742 09:29:02 -68.359536 3.9670 BFGS: 9743 09:29:02 -68.647436 3.9045 BFGS: 9744 09:29:02 -68.327106 3.7714 BFGS: 9745 09:29:02 -68.614200 3.8439 BFGS: 9746 09:29:02 -68.359438 3.9670 BFGS: 9747 09:29:02 -68.647413 3.9044 BFGS: 9748 09:29:02 -68.326988 3.7714 BFGS: 9749 09:29:02 -68.614157 3.8439 BFGS: 9750 09:29:02 -68.359340 3.9670 BFGS: 9751 09:29:02 -68.647390 3.9044 BFGS: 9752 09:29:02 -68.326870 3.7714 BFGS: 9753 09:29:02 -68.614114 3.8439 BFGS: 9754 09:29:02 -68.359241 3.9670 BFGS: 9755 09:29:02 -68.647367 3.9044 BFGS: 9756 09:29:02 -68.326751 3.7714 BFGS: 9757 09:29:02 -68.614071 3.8439 BFGS: 9758 09:29:02 -68.359143 3.9670 BFGS: 9759 09:29:02 -68.647345 3.9044 BFGS: 9760 09:29:02 -68.326633 3.7715 BFGS: 9761 09:29:02 -68.614027 3.8438 BFGS: 9762 09:29:02 -68.359045 3.9670 BFGS: 9763 09:29:02 -68.647322 3.9043 BFGS: 9764 09:29:02 -68.326515 3.7715 BFGS: 9765 09:29:02 -68.613984 3.8438 BFGS: 9766 09:29:02 -68.358947 3.9670 BFGS: 9767 09:29:02 -68.647299 3.9043 BFGS: 9768 09:29:02 -68.326396 3.7715 BFGS: 9769 09:29:02 -68.613941 3.8438 BFGS: 9770 09:29:02 -68.358848 3.9670 BFGS: 9771 09:29:02 -68.647276 3.9043 BFGS: 9772 09:29:02 -68.326278 3.7715 BFGS: 9773 09:29:02 -68.613897 3.8438 BFGS: 9774 09:29:02 -68.358750 3.9670 BFGS: 9775 09:29:02 -68.647253 3.9043 BFGS: 9776 09:29:02 -68.326159 3.7715 BFGS: 9777 09:29:02 -68.613854 3.8437 BFGS: 9778 09:29:02 -68.358652 3.9671 BFGS: 9779 09:29:02 -68.647230 3.9043 BFGS: 9780 09:29:02 -68.326041 3.7715 BFGS: 9781 09:29:02 -68.613811 3.8437 BFGS: 9782 09:29:02 -68.358553 3.9671 BFGS: 9783 09:29:02 -68.647207 3.9042 BFGS: 9784 09:29:02 -68.325923 3.7715 BFGS: 9785 09:29:02 -68.613768 3.8437 BFGS: 9786 09:29:02 -68.358455 3.9671 BFGS: 9787 09:29:02 -68.647184 3.9042 BFGS: 9788 09:29:02 -68.325804 3.7715 BFGS: 9789 09:29:02 -68.613724 3.8437 BFGS: 9790 09:29:02 -68.358357 3.9671 BFGS: 9791 09:29:02 -68.647162 3.9042 BFGS: 9792 09:29:02 -68.325686 3.7716 BFGS: 9793 09:29:02 -68.613681 3.8436 BFGS: 9794 09:29:02 -68.358259 3.9671 BFGS: 9795 09:29:02 -68.647139 3.9042 BFGS: 9796 09:29:02 -68.325568 3.7716 BFGS: 9797 09:29:02 -68.613638 3.8436 BFGS: 9798 09:29:02 -68.358160 3.9671 BFGS: 9799 09:29:02 -68.647116 3.9041 BFGS: 9800 09:29:02 -68.325449 3.7716 BFGS: 9801 09:29:02 -68.613595 3.8436 BFGS: 9802 09:29:02 -68.358062 3.9671 BFGS: 9803 09:29:02 -68.647093 3.9041 BFGS: 9804 09:29:02 -68.325331 3.7716 BFGS: 9805 09:29:02 -68.613551 3.8436 BFGS: 9806 09:29:02 -68.357964 3.9671 BFGS: 9807 09:29:02 -68.647070 3.9041 BFGS: 9808 09:29:02 -68.325213 3.7716 BFGS: 9809 09:29:02 -68.613508 3.8436 BFGS: 9810 09:29:02 -68.357865 3.9672 BFGS: 9811 09:29:02 -68.647047 3.9041 BFGS: 9812 09:29:02 -68.325095 3.7716 BFGS: 9813 09:29:02 -68.613465 3.8435 BFGS: 9814 09:29:02 -68.357767 3.9672 BFGS: 9815 09:29:02 -68.647024 3.9041 BFGS: 9816 09:29:02 -68.324976 3.7716 BFGS: 9817 09:29:02 -68.613422 3.8435 BFGS: 9818 09:29:02 -68.357669 3.9672 BFGS: 9819 09:29:02 -68.647001 3.9040 BFGS: 9820 09:29:02 -68.324858 3.7716 BFGS: 9821 09:29:02 -68.613378 3.8435 BFGS: 9822 09:29:02 -68.357571 3.9672 BFGS: 9823 09:29:02 -68.646979 3.9040 BFGS: 9824 09:29:02 -68.324740 3.7717 BFGS: 9825 09:29:02 -68.613335 3.8435 BFGS: 9826 09:29:02 -68.357472 3.9672 BFGS: 9827 09:29:02 -68.646956 3.9040 BFGS: 9828 09:29:02 -68.324621 3.7717 BFGS: 9829 09:29:02 -68.613292 3.8434 BFGS: 9830 09:29:02 -68.357374 3.9672 BFGS: 9831 09:29:02 -68.646933 3.9040 BFGS: 9832 09:29:02 -68.324503 3.7717 BFGS: 9833 09:29:02 -68.613249 3.8434 BFGS: 9834 09:29:02 -68.357276 3.9672 BFGS: 9835 09:29:02 -68.646910 3.9039 BFGS: 9836 09:29:02 -68.324385 3.7717 BFGS: 9837 09:29:02 -68.613206 3.8434 BFGS: 9838 09:29:02 -68.357178 3.9672 BFGS: 9839 09:29:02 -68.646887 3.9039 BFGS: 9840 09:29:03 -68.324267 3.7717 BFGS: 9841 09:29:03 -68.613162 3.8434 BFGS: 9842 09:29:03 -68.357079 3.9672 BFGS: 9843 09:29:03 -68.646864 3.9039 BFGS: 9844 09:29:03 -68.324148 3.7717 BFGS: 9845 09:29:03 -68.613119 3.8434 BFGS: 9846 09:29:03 -68.356981 3.9673 BFGS: 9847 09:29:03 -68.646841 3.9039 BFGS: 9848 09:29:03 -68.324030 3.7717 BFGS: 9849 09:29:03 -68.613076 3.8433 BFGS: 9850 09:29:03 -68.356883 3.9673 BFGS: 9851 09:29:03 -68.646818 3.9038 BFGS: 9852 09:29:03 -68.323912 3.7718 BFGS: 9853 09:29:03 -68.613033 3.8433 BFGS: 9854 09:29:03 -68.356785 3.9673 BFGS: 9855 09:29:03 -68.646796 3.9038 BFGS: 9856 09:29:03 -68.323794 3.7718 BFGS: 9857 09:29:03 -68.612990 3.8433 BFGS: 9858 09:29:03 -68.356686 3.9673 BFGS: 9859 09:29:03 -68.646773 3.9038 BFGS: 9860 09:29:03 -68.323676 3.7718 BFGS: 9861 09:29:03 -68.612946 3.8433 BFGS: 9862 09:29:03 -68.356588 3.9673 BFGS: 9863 09:29:03 -68.646750 3.9038 BFGS: 9864 09:29:03 -68.323557 3.7718 BFGS: 9865 09:29:03 -68.612903 3.8432 BFGS: 9866 09:29:03 -68.356490 3.9673 BFGS: 9867 09:29:03 -68.646727 3.9038 BFGS: 9868 09:29:03 -68.323439 3.7718 BFGS: 9869 09:29:03 -68.612860 3.8432 BFGS: 9870 09:29:03 -68.356392 3.9673 BFGS: 9871 09:29:03 -68.646704 3.9037 BFGS: 9872 09:29:03 -68.323321 3.7718 BFGS: 9873 09:29:03 -68.612817 3.8432 BFGS: 9874 09:29:03 -68.356293 3.9673 BFGS: 9875 09:29:03 -68.646681 3.9037 BFGS: 9876 09:29:03 -68.323203 3.7718 BFGS: 9877 09:29:03 -68.612774 3.8432 BFGS: 9878 09:29:03 -68.356195 3.9673 BFGS: 9879 09:29:03 -68.646658 3.9037 BFGS: 9880 09:29:03 -68.323085 3.7718 BFGS: 9881 09:29:03 -68.612731 3.8432 BFGS: 9882 09:29:03 -68.356097 3.9674 BFGS: 9883 09:29:03 -68.646635 3.9037 BFGS: 9884 09:29:03 -68.322966 3.7719 BFGS: 9885 09:29:03 -68.612687 3.8431 BFGS: 9886 09:29:03 -68.355999 3.9674 BFGS: 9887 09:29:03 -68.646613 3.9036 BFGS: 9888 09:29:03 -68.322848 3.7719 BFGS: 9889 09:29:03 -68.612644 3.8431 BFGS: 9890 09:29:03 -68.355900 3.9674 BFGS: 9891 09:29:03 -68.646590 3.9036 BFGS: 9892 09:29:03 -68.322730 3.7719 BFGS: 9893 09:29:03 -68.612601 3.8431 BFGS: 9894 09:29:03 -68.355802 3.9674 BFGS: 9895 09:29:03 -68.646567 3.9036 BFGS: 9896 09:29:03 -68.322612 3.7719 BFGS: 9897 09:29:03 -68.612558 3.8431 BFGS: 9898 09:29:03 -68.355704 3.9674 BFGS: 9899 09:29:03 -68.646544 3.9036 BFGS: 9900 09:29:03 -68.322494 3.7719 BFGS: 9901 09:29:03 -68.612515 3.8431 BFGS: 9902 09:29:03 -68.355606 3.9674 BFGS: 9903 09:29:03 -68.646521 3.9036 BFGS: 9904 09:29:03 -68.322376 3.7719 BFGS: 9905 09:29:03 -68.612472 3.8430 BFGS: 9906 09:29:03 -68.355508 3.9674 BFGS: 9907 09:29:03 -68.646498 3.9035 BFGS: 9908 09:29:03 -68.322258 3.7719 BFGS: 9909 09:29:03 -68.612428 3.8430 BFGS: 9910 09:29:03 -68.355409 3.9674 BFGS: 9911 09:29:03 -68.646475 3.9035 BFGS: 9912 09:29:03 -68.322139 3.7719 BFGS: 9913 09:29:03 -68.612385 3.8430 BFGS: 9914 09:29:03 -68.355311 3.9674 BFGS: 9915 09:29:03 -68.646452 3.9035 BFGS: 9916 09:29:03 -68.322021 3.7720 BFGS: 9917 09:29:03 -68.612342 3.8430 BFGS: 9918 09:29:03 -68.355213 3.9675 BFGS: 9919 09:29:03 -68.646429 3.9035 BFGS: 9920 09:29:03 -68.321903 3.7720 BFGS: 9921 09:29:03 -68.612299 3.8429 BFGS: 9922 09:29:03 -68.355115 3.9675 BFGS: 9923 09:29:03 -68.646407 3.9034 BFGS: 9924 09:29:03 -68.321785 3.7720 BFGS: 9925 09:29:03 -68.612256 3.8429 BFGS: 9926 09:29:03 -68.355016 3.9675 BFGS: 9927 09:29:03 -68.646384 3.9034 BFGS: 9928 09:29:03 -68.321667 3.7720 BFGS: 9929 09:29:03 -68.612213 3.8429 BFGS: 9930 09:29:03 -68.354918 3.9675 BFGS: 9931 09:29:03 -68.646361 3.9034 BFGS: 9932 09:29:03 -68.321549 3.7720 BFGS: 9933 09:29:03 -68.612170 3.8429 BFGS: 9934 09:29:03 -68.354820 3.9675 BFGS: 9935 09:29:03 -68.646338 3.9034 BFGS: 9936 09:29:03 -68.321431 3.7720 BFGS: 9937 09:29:03 -68.612127 3.8429 BFGS: 9938 09:29:03 -68.354722 3.9675 BFGS: 9939 09:29:03 -68.646315 3.9034 BFGS: 9940 09:29:03 -68.321313 3.7720 BFGS: 9941 09:29:03 -68.612084 3.8428 BFGS: 9942 09:29:03 -68.354624 3.9675 BFGS: 9943 09:29:03 -68.646292 3.9033 BFGS: 9944 09:29:03 -68.321195 3.7720 BFGS: 9945 09:29:03 -68.612040 3.8428 BFGS: 9946 09:29:03 -68.354526 3.9675 BFGS: 9947 09:29:03 -68.646269 3.9033 BFGS: 9948 09:29:03 -68.321077 3.7721 BFGS: 9949 09:29:03 -68.611997 3.8428 BFGS: 9950 09:29:03 -68.354427 3.9675 BFGS: 9951 09:29:03 -68.646246 3.9033 BFGS: 9952 09:29:03 -68.320959 3.7721 BFGS: 9953 09:29:03 -68.611954 3.8428 BFGS: 9954 09:29:03 -68.354329 3.9676 BFGS: 9955 09:29:03 -68.646224 3.9033 BFGS: 9956 09:29:03 -68.320841 3.7721 BFGS: 9957 09:29:03 -68.611911 3.8428 BFGS: 9958 09:29:03 -68.354231 3.9676 BFGS: 9959 09:29:03 -68.646201 3.9032 BFGS: 9960 09:29:03 -68.320723 3.7721 BFGS: 9961 09:29:03 -68.611868 3.8427 BFGS: 9962 09:29:03 -68.354133 3.9676 BFGS: 9963 09:29:03 -68.646178 3.9032 BFGS: 9964 09:29:03 -68.320604 3.7721 BFGS: 9965 09:29:03 -68.611825 3.8427 BFGS: 9966 09:29:03 -68.354035 3.9676 BFGS: 9967 09:29:03 -68.646155 3.9032 BFGS: 9968 09:29:03 -68.320486 3.7721 BFGS: 9969 09:29:03 -68.611782 3.8427 BFGS: 9970 09:29:03 -68.353936 3.9676 BFGS: 9971 09:29:03 -68.646132 3.9032 BFGS: 9972 09:29:03 -68.320368 3.7721 BFGS: 9973 09:29:03 -68.611739 3.8427 BFGS: 9974 09:29:03 -68.353838 3.9676 BFGS: 9975 09:29:03 -68.646109 3.9032 BFGS: 9976 09:29:03 -68.320250 3.7721 BFGS: 9977 09:29:03 -68.611696 3.8426 BFGS: 9978 09:29:03 -68.353740 3.9676 BFGS: 9979 09:29:03 -68.646086 3.9031 BFGS: 9980 09:29:03 -68.320132 3.7722 BFGS: 9981 09:29:03 -68.611653 3.8426 BFGS: 9982 09:29:03 -68.353642 3.9676 BFGS: 9983 09:29:03 -68.646063 3.9031 BFGS: 9984 09:29:03 -68.320014 3.7722 BFGS: 9985 09:29:03 -68.611610 3.8426 BFGS: 9986 09:29:03 -68.353544 3.9677 BFGS: 9987 09:29:03 -68.646040 3.9031 BFGS: 9988 09:29:03 -68.319896 3.7722 BFGS: 9989 09:29:03 -68.611567 3.8426 BFGS: 9990 09:29:03 -68.353446 3.9677 BFGS: 9991 09:29:03 -68.646018 3.9031 BFGS: 9992 09:29:03 -68.319778 3.7722 BFGS: 9993 09:29:03 -68.611524 3.8426 BFGS: 9994 09:29:03 -68.353347 3.9677 BFGS: 9995 09:29:03 -68.645995 3.9030 BFGS: 9996 09:29:03 -68.319660 3.7722 BFGS: 9997 09:29:03 -68.611481 3.8425 BFGS: 9998 09:29:03 -68.353249 3.9677 BFGS: 9999 09:29:03 -68.645972 3.9030 BFGS: 10000 09:29:03 -68.319542 3.7722 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.6898363820049256 eV/Angstrom Maximum stress component: 0.2947002510055102 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33086136 0.66672676 0.45932538] [0.33327324 0.66413461 0.45932538] [0.33586539 0.66913864 0.45932538] [0.33327324 0.66913864 0.04067462] [0.33586539 0.66672676 0.04067462] [0.33086136 0.66413461 0.04067462] [0.66913863 0.33327325 0.54067462] [0.66672675 0.33586539 0.54067462] [0.66413461 0.33086137 0.54067462] [0.66672675 0.33086137 0.95932538] [0.66413461 0.33327325 0.95932538] [0.66913863 0.33586539 0.95932538]] cellpar = Cell([[3.9389188935100865, 5.933912809407657e-17, -3.254501025089332e-34], [-1.9694594467550433, 3.411203825226228, -6.612597716685284e-34], [-1.2020995418605086e-34, -1.9970741399387463e-33, 11.426174051621768]]) forces = [[-7.45742190e-29 4.30554454e-29 -3.84582912e-28] [ 4.14301217e-29 1.43518151e-29 4.80728640e-29] [ 3.68983638e+00 -4.35311661e-01 2.14088090e+00] [-1.46792723e+00 3.41314787e+00 2.14088090e+00] [-2.22190915e+00 -2.97783621e+00 2.14088090e+00] [ 2.22190915e+00 -2.97783621e+00 -2.14088090e+00] [-3.68983638e+00 -4.35311661e-01 -2.14088090e+00] [ 1.46792723e+00 3.41314787e+00 -2.14088090e+00] [-3.68983638e+00 4.35311661e-01 -2.14088090e+00] [ 1.46792723e+00 -3.41314787e+00 -2.14088090e+00] [ 2.22190915e+00 2.97783621e+00 -2.14088090e+00] [-2.22190915e+00 2.97783621e+00 2.14088090e+00] [ 3.68983638e+00 4.35311661e-01 2.14088090e+00] [-1.46792723e+00 -3.41314787e+00 2.14088090e+00]] stress = [8.36836315e-02 8.36836315e-02 2.94700251e-01 5.02806482e-35 1.29214048e-35 3.26665320e-17] energy per atom = -4.879967321081361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0