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 13:43:07 5.787117 1.295955 BFGS: 1 13:43:07 5.459967 1.342253 BFGS: 2 13:43:07 4.534044 1.471705 BFGS: 3 13:43:08 3.538235 1.619004 BFGS: 4 13:43:08 2.459447 1.775626 BFGS: 5 13:43:08 1.316011 1.884369 BFGS: 6 13:43:08 0.196662 2.049943 BFGS: 7 13:43:08 -0.932195 2.172776 BFGS: 8 13:43:08 -2.031447 2.631086 BFGS: 9 13:43:08 -2.836439 5.773981 BFGS: 10 13:43:08 -3.394552 7.451075 BFGS: 11 13:43:08 -3.994717 7.478599 BFGS: 12 13:43:09 -4.648409 7.507076 BFGS: 13 13:43:09 -5.363990 7.531015 BFGS: 14 13:43:09 -6.165879 7.567656 BFGS: 15 13:43:09 -7.079902 7.605280 BFGS: 16 13:43:09 -8.132987 7.647619 BFGS: 17 13:43:09 -9.344998 7.696041 BFGS: 18 13:43:09 -10.564044 4.716020 BFGS: 19 13:43:09 -11.668515 2.821324 BFGS: 20 13:43:09 -12.703546 2.291965 BFGS: 21 13:43:09 -13.718851 2.138334 BFGS: 22 13:43:09 -14.696892 2.067917 BFGS: 23 13:43:09 -15.627660 2.214672 BFGS: 24 13:43:10 -16.474569 2.321860 BFGS: 25 13:43:10 -17.302807 2.451418 BFGS: 26 13:43:10 -18.124518 2.547936 BFGS: 27 13:43:10 -18.942807 2.618419 BFGS: 28 13:43:10 -19.759836 2.660349 BFGS: 29 13:43:10 -20.565904 2.709989 BFGS: 30 13:43:10 -21.332155 2.774831 BFGS: 31 13:43:10 -22.041198 2.821175 BFGS: 32 13:43:10 -22.686933 2.857232 BFGS: 33 13:43:10 -23.262532 2.884318 BFGS: 34 13:43:10 -23.765396 2.901337 BFGS: 35 13:43:10 -24.203781 2.844278 BFGS: 36 13:43:10 -24.693369 2.522251 BFGS: 37 13:43:10 -25.363718 2.091190 BFGS: 38 13:43:10 -26.071069 2.133927 BFGS: 39 13:43:11 -26.564687 2.416498 BFGS: 40 13:43:11 -26.882481 2.573337 BFGS: 41 13:43:11 -27.160801 2.643528 BFGS: 42 13:43:11 -27.432670 2.724441 BFGS: 43 13:43:11 -27.712859 2.854223 BFGS: 44 13:43:11 -28.008114 2.972450 BFGS: 45 13:43:11 -28.320183 3.068498 BFGS: 46 13:43:11 -28.647777 3.146982 BFGS: 47 13:43:11 -28.989451 3.213465 BFGS: 48 13:43:11 -29.347524 3.346616 BFGS: 49 13:43:11 -29.733845 3.479082 BFGS: 50 13:43:11 -30.149582 3.607696 BFGS: 51 13:43:11 -30.594705 3.731849 BFGS: 52 13:43:11 -31.068457 3.850245 BFGS: 53 13:43:11 -31.569522 3.961268 BFGS: 54 13:43:11 -32.096250 4.063208 BFGS: 55 13:43:11 -32.652823 4.265136 BFGS: 56 13:43:12 -33.255137 4.478071 BFGS: 57 13:43:12 -33.902146 4.686019 BFGS: 58 13:43:12 -34.593982 4.893935 BFGS: 59 13:43:12 -35.330733 5.079381 BFGS: 60 13:43:12 -36.115458 5.236026 BFGS: 61 13:43:12 -36.958378 5.351029 BFGS: 62 13:43:12 -37.893241 5.396507 BFGS: 63 13:43:12 -39.040688 5.405688 BFGS: 64 13:43:12 -40.501627 5.495580 BFGS: 65 13:43:12 -42.315932 5.798127 BFGS: 66 13:43:12 -44.258165 6.120650 BFGS: 67 13:43:12 -46.203930 6.383003 BFGS: 68 13:43:12 -48.189945 6.613119 BFGS: 69 13:43:12 -50.234658 6.786927 BFGS: 70 13:43:12 -52.359202 6.892374 BFGS: 71 13:43:12 -54.586822 6.926425 BFGS: 72 13:43:13 -56.898989 6.866602 BFGS: 73 13:43:13 -59.218928 6.692682 BFGS: 74 13:43:13 -61.482822 6.398319 BFGS: 75 13:43:13 -63.635735 5.984609 BFGS: 76 13:43:13 -65.278490 5.441206 BFGS: 77 13:43:13 -66.038842 4.775805 BFGS: 78 13:43:13 -66.468433 4.569539 BFGS: 79 13:43:13 -66.810989 5.001922 BFGS: 80 13:43:13 -67.032251 5.325011 BFGS: 81 13:43:13 -67.209551 5.266663 BFGS: 82 13:43:13 -67.445907 5.250758 BFGS: 83 13:43:13 -67.628818 5.165930 BFGS: 84 13:43:13 -67.787627 5.048997 BFGS: 85 13:43:13 -67.928386 4.922248 BFGS: 86 13:43:13 -68.053355 4.800097 BFGS: 87 13:43:14 -68.164391 4.710282 BFGS: 88 13:43:14 -68.272553 4.946148 BFGS: 89 13:43:14 -68.393170 4.942003 BFGS: 90 13:43:14 -68.371615 4.704746 BFGS: 91 13:43:14 -68.415634 4.586588 BFGS: 92 13:43:14 -68.426741 5.160396 BFGS: 93 13:43:14 -68.461463 4.290524 BFGS: 94 13:43:14 -68.438357 12.308668 BFGS: 95 13:43:14 -68.482723 5.557413 BFGS: 96 13:43:14 -68.487938 5.033985 BFGS: 97 13:43:14 -68.517288 4.082857 BFGS: 98 13:43:14 -68.503784 24.117175 BFGS: 99 13:43:14 -68.536938 6.799839 BFGS: 100 13:43:14 -68.545347 4.397636 BFGS: 101 13:43:15 -68.566412 3.980333 BFGS: 102 13:43:15 -68.564866 151.492426 BFGS: 103 13:43:15 -68.512596 14.251608 BFGS: 104 13:43:15 -68.544354 12.254866 BFGS: 105 13:43:15 -68.561982 4.615950 BFGS: 106 13:43:15 -68.564977 3.852884 BFGS: 107 13:43:15 -68.568782 5.145084 BFGS: 108 13:43:15 -68.577037 10.254916 BFGS: 109 13:43:15 -68.593004 24.889794 BFGS: 110 13:43:15 -68.613053 27.635922 BFGS: 111 13:43:15 -68.619039 9.516788 BFGS: 112 13:43:15 -68.627577 10.473210 BFGS: 113 13:43:15 -68.264941 4.698002 BFGS: 114 13:43:15 -68.545149 19.364155 BFGS: 115 13:43:16 -68.545784 4.733189 BFGS: 116 13:43:16 -68.580495 5.833491 BFGS: 117 13:43:16 -66.357608 4.921386 BFGS: 118 13:43:16 -68.400408 5.919740 BFGS: 119 13:43:16 -68.039224 3.521615 BFGS: 120 13:43:16 -68.269888 3.725146 BFGS: 121 13:43:16 -67.536116 4.558733 BFGS: 122 13:43:16 -68.442069 4.023909 BFGS: 123 13:43:16 -68.544056 4.657772 BFGS: 124 13:43:16 -66.995920 4.520956 BFGS: 125 13:43:16 -68.546330 27.090460 BFGS: 126 13:43:16 -68.068610 4.335648 BFGS: 127 13:43:16 -68.408457 5.717635 BFGS: 128 13:43:16 -68.019455 3.585277 BFGS: 129 13:43:16 -68.243208 3.743564 BFGS: 130 13:43:16 -67.571193 4.421564 BFGS: 131 13:43:17 -68.429569 4.025176 BFGS: 132 13:43:17 -68.542573 4.780997 BFGS: 133 13:43:17 -66.716289 4.557309 BFGS: 134 13:43:17 -68.538358 11.892222 BFGS: 135 13:43:17 -67.989999 3.658188 BFGS: 136 13:43:17 -68.217250 3.782229 BFGS: 137 13:43:17 -67.768262 4.326793 BFGS: 138 13:43:17 -68.401114 3.988634 BFGS: 139 13:43:17 -68.516501 4.450312 BFGS: 140 13:43:17 -67.071230 4.391291 BFGS: 141 13:43:17 -68.639492 23.522249 BFGS: 142 13:43:17 -68.186284 4.542887 BFGS: 143 13:43:17 -68.507533 9.661046 BFGS: 144 13:43:17 -68.017025 3.696815 BFGS: 145 13:43:17 -68.241017 3.816077 BFGS: 146 13:43:18 -67.849304 4.314806 BFGS: 147 13:43:18 -68.413168 4.010649 BFGS: 148 13:43:18 -68.524014 4.450054 BFGS: 149 13:43:18 -67.177621 4.346855 BFGS: 150 13:43:18 -68.653455 11.090091 BFGS: 151 13:43:18 -68.186450 4.524146 BFGS: 152 13:43:18 -68.499945 8.882225 BFGS: 153 13:43:18 -68.004017 3.694869 BFGS: 154 13:43:18 -68.235812 3.811961 BFGS: 155 13:43:18 -67.799625 4.299973 BFGS: 156 13:43:18 -68.417986 4.016972 BFGS: 157 13:43:18 -68.534663 4.523699 BFGS: 158 13:43:18 -67.088464 4.364881 BFGS: 159 13:43:19 -68.611399 112.877329 BFGS: 160 13:43:19 -68.042121 3.442131 BFGS: 161 13:43:19 -68.100106 3.525221 BFGS: 162 13:43:19 -68.247518 3.985326 BFGS: 163 13:43:19 -68.273405 4.117651 BFGS: 164 13:43:19 -68.349143 4.429082 BFGS: 165 13:43:19 -68.477208 6.355288 BFGS: 166 13:43:19 -68.511387 4.582095 BFGS: 167 13:43:19 -68.607293 4.392480 BFGS: 168 13:43:19 -68.343306 5.691133 BFGS: 169 13:43:19 -68.651679 4.902807 BFGS: 170 13:43:19 -68.657985 8.474229 BFGS: 171 13:43:19 -68.683967 3.726236 BFGS: 172 13:43:19 -68.699608 9.594441 BFGS: 173 13:43:20 -68.658989 56.451786 BFGS: 174 13:43:20 -68.531278 6.120624 BFGS: 175 13:43:20 -68.658426 12.186801 BFGS: 176 13:43:20 -68.696774 32.807805 BFGS: 177 13:43:20 -68.704156 12.929701 BFGS: 178 13:43:20 -68.711077 11.793361 BFGS: 179 13:43:20 -68.639915 17.344621 BFGS: 180 13:43:20 -68.628680 116.674615 BFGS: 181 13:43:20 -68.655370 14.427198 BFGS: 182 13:43:20 -68.663270 13.889513 BFGS: 183 13:43:20 -68.698207 16.806241 BFGS: 184 13:43:20 -68.700632 3.789928 BFGS: 185 13:43:20 -68.704920 3.793162 BFGS: 186 13:43:21 -68.688546 4.802840 BFGS: 187 13:43:21 -68.715522 50.434756 BFGS: 188 13:43:21 -68.689667 27.709888 BFGS: 189 13:43:21 -68.692486 126.062990 BFGS: 190 13:43:21 -68.698776 193.338837 BFGS: 191 13:43:21 -68.517270 77.604928 BFGS: 192 13:43:21 -68.601915 9.580806 BFGS: 193 13:43:21 -68.631210 15.134447 BFGS: 194 13:43:21 -68.646247 76.756598 BFGS: 195 13:43:21 -68.680900 96.187960 BFGS: 196 13:43:21 -68.666251 81.224526 BFGS: 197 13:43:21 -68.720603 26.395355 BFGS: 198 13:43:21 -68.720831 30.547165 BFGS: 199 13:43:21 -68.724185 3.926609 BFGS: 200 13:43:22 -68.724698 3.841414 BFGS: 201 13:43:22 -68.728261 10.981138 BFGS: 202 13:43:22 -68.728706 5.453198 BFGS: 203 13:43:22 -68.729131 5.442511 BFGS: 204 13:43:22 -68.731145 124.865470 BFGS: 205 13:43:22 -68.646392 3.844011 BFGS: 206 13:43:22 -68.723028 4.554567 BFGS: 207 13:43:22 -68.724599 3.914519 BFGS: 208 13:43:22 -68.736060 11.243116 BFGS: 209 13:43:22 -68.737968 501.406183 BFGS: 210 13:43:22 -68.721026 16.261548 BFGS: 211 13:43:22 -68.692081 2710.470634 BFGS: 212 13:43:23 -68.723330 49.992346 BFGS: 213 13:43:23 -68.724418 50.295496 BFGS: 214 13:43:23 -68.725488 50.676836 BFGS: 215 13:43:23 -68.725680 50.451055 BFGS: 216 13:43:23 -68.730488 36.681062 BFGS: 217 13:43:23 -68.734542 4.393067 BFGS: 218 13:43:23 -68.735938 3.845713 BFGS: 219 13:43:23 -68.736468 4.889026 BFGS: 220 13:43:23 -68.736500 4.898191 BFGS: 221 13:43:23 -68.739476 7.986861 BFGS: 222 13:43:23 -68.739049 131.377466 BFGS: 223 13:43:23 -68.661543 3.824149 BFGS: 224 13:43:23 -68.729864 5.099117 BFGS: 225 13:43:24 -68.722910 4.347042 BFGS: 226 13:43:24 -68.684982 15091.444604 BFGS: 227 13:43:24 -68.728524 6.532228 BFGS: 228 13:43:24 -68.729418 6.360519 BFGS: 229 13:43:24 -68.730084 6.031621 BFGS: 230 13:43:24 -68.730091 6.017774 BFGS: 231 13:43:24 -68.731103 3.931202 BFGS: 232 13:43:24 -68.732028 5.707269 BFGS: 233 13:43:24 -68.732821 11.675253 BFGS: 234 13:43:24 -68.733169 12.368828 BFGS: 235 13:43:24 -68.733285 11.644682 BFGS: 236 13:43:24 -68.733383 11.467651 BFGS: 237 13:43:25 -68.733882 10.791443 BFGS: 238 13:43:25 -68.734946 9.694702 BFGS: 239 13:43:25 -68.737893 5.150950 BFGS: 240 13:43:25 -68.658065 1030.606945 BFGS: 241 13:43:25 -68.735013 50.558395 BFGS: 242 13:43:25 -68.700419 135.252783 BFGS: 243 13:43:25 -68.744430 30.150611 BFGS: 244 13:43:25 -68.747782 13.122088 BFGS: 245 13:43:25 -68.748831 13.175072 BFGS: 246 13:43:25 -68.749043 6.118873 BFGS: 247 13:43:25 -68.749120 5.146199 BFGS: 248 13:43:25 -68.749203 4.751410 BFGS: 249 13:43:25 -68.749243 4.899723 BFGS: 250 13:43:25 -68.749445 5.766274 BFGS: 251 13:43:26 -68.749861 7.470599 BFGS: 252 13:43:26 -68.751071 12.923284 BFGS: 253 13:43:26 -68.742781 26.412215 BFGS: 254 13:43:26 -68.750606 622.192153 BFGS: 255 13:43:26 -68.728393 11.813078 BFGS: 256 13:43:26 -68.741415 18.752994 BFGS: 257 13:43:26 -68.737293 1051.512955 BFGS: 258 13:43:26 -68.736017 15.043991 BFGS: 259 13:43:26 -68.737019 14.939023 BFGS: 260 13:43:26 -68.739251 14.379619 BFGS: 261 13:43:26 -68.739689 14.306868 BFGS: 262 13:43:27 -68.744399 34.036617 BFGS: 263 13:43:27 -68.745207 10.083189 BFGS: 264 13:43:27 -68.748071 3.901488 BFGS: 265 13:43:27 -68.699566 370.432637 BFGS: 266 13:43:27 -68.735999 47.301366 BFGS: 267 13:43:27 -68.736427 46.817830 BFGS: 268 13:43:27 -68.736633 46.031160 BFGS: 269 13:43:27 -68.736711 45.351932 BFGS: 270 13:43:27 -68.736778 43.952513 BFGS: 271 13:43:27 -68.736818 42.860551 BFGS: 272 13:43:27 -68.736940 39.252453 BFGS: 273 13:43:27 -68.737026 36.413404 BFGS: 274 13:43:28 -68.737059 35.020512 BFGS: 275 13:43:28 -68.737069 34.838288 BFGS: 276 13:43:28 -68.737087 34.865646 BFGS: 277 13:43:28 -68.737126 35.163325 BFGS: 278 13:43:28 -68.737226 35.971085 BFGS: 279 13:43:28 -68.737488 37.817777 BFGS: 280 13:43:28 -68.738209 42.463131 BFGS: 281 13:43:28 -68.740615 60.008255 BFGS: 282 13:43:28 -68.694595 37.074215 BFGS: 283 13:43:28 -68.751169 121.602271 BFGS: 284 13:43:28 -68.725473 27.418735 BFGS: 285 13:43:29 -68.729950 24.962604 BFGS: 286 13:43:29 -68.732973 27.782584 BFGS: 287 13:43:29 -68.691761 149.383195 BFGS: 288 13:43:29 -68.718992 23.671410 BFGS: 289 13:43:29 -68.737096 54.382979 BFGS: 290 13:43:29 -68.738047 12.582495 BFGS: 291 13:43:29 -68.742458 4.291235 BFGS: 292 13:43:29 -68.741930 49.658347 BFGS: 293 13:43:29 -68.744564 6.871979 BFGS: 294 13:43:29 -68.745538 10.522491 BFGS: 295 13:43:29 -68.744389 98.249868 BFGS: 296 13:43:29 -68.726288 4.477614 BFGS: 297 13:43:30 -68.733573 4.730896 BFGS: 298 13:43:30 -68.636310 4.022747 BFGS: 299 13:43:30 -68.740548 25.236800 BFGS: 300 13:43:30 -68.673713 4.075712 BFGS: 301 13:43:30 -68.718458 4.473758 BFGS: 302 13:43:30 -68.666615 4.227147 BFGS: 303 13:43:30 -68.749131 10.889421 BFGS: 304 13:43:30 -68.731970 9.182084 BFGS: 305 13:43:30 -68.747757 237.768832 BFGS: 306 13:43:30 -68.747830 30.111102 BFGS: 307 13:43:30 -68.748039 59.344293 BFGS: 308 13:43:30 -68.752228 122.582155 BFGS: 309 13:43:31 -68.749676 52.092806 BFGS: 310 13:43:31 -68.751097 60.949946 BFGS: 311 13:43:31 -68.740879 50.048558 BFGS: 312 13:43:31 -68.743192 38.402557 BFGS: 313 13:43:31 -68.746552 74.545270 BFGS: 314 13:43:31 -68.747207 21.461690 BFGS: 315 13:43:31 -68.748851 14.823683 BFGS: 316 13:43:31 -68.753093 125.420838 BFGS: 317 13:43:31 -68.724939 62.759425 BFGS: 318 13:43:31 -68.738593 34.033547 BFGS: 319 13:43:31 -68.743337 6.918212 BFGS: 320 13:43:32 -68.743806 3.964451 BFGS: 321 13:43:32 -68.744515 8.247591 BFGS: 322 13:43:32 -68.746201 40.299706 BFGS: 323 13:43:32 -68.749433 26.906028 BFGS: 324 13:43:32 -68.637032 4.959163 BFGS: 325 13:43:32 -68.667916 5.890654 BFGS: 326 13:43:32 -66.787108 4.452937 BFGS: 327 13:43:32 -68.170050 4.057590 BFGS: 328 13:43:32 -67.785033 3.690613 BFGS: 329 13:43:32 -68.377525 3.870980 BFGS: 330 13:43:33 -67.278206 4.263404 BFGS: 331 13:43:33 -68.568668 4.753021 BFGS: 332 13:43:33 -67.482407 3.679984 BFGS: 333 13:43:33 -68.132127 3.768110 BFGS: 334 13:43:33 -67.665988 4.153450 BFGS: 335 13:43:33 -68.656966 5.447502 BFGS: 336 13:43:33 -68.447637 4.217771 BFGS: 337 13:43:33 -68.718653 16.636439 BFGS: 338 13:43:33 -67.403938 3.589399 BFGS: 339 13:43:33 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13:59:08 -68.647962 3.904999 BFGS: 9652 13:59:08 -68.329832 3.771116 BFGS: 9653 13:59:08 -68.615198 3.844451 BFGS: 9654 13:59:08 -68.361700 3.966710 BFGS: 9655 13:59:08 -68.647939 3.904976 BFGS: 9656 13:59:09 -68.329713 3.771128 BFGS: 9657 13:59:09 -68.615154 3.844427 BFGS: 9658 13:59:09 -68.361602 3.966722 BFGS: 9659 13:59:09 -68.647916 3.904952 BFGS: 9660 13:59:09 -68.329595 3.771141 BFGS: 9661 13:59:09 -68.615111 3.844404 BFGS: 9662 13:59:09 -68.361503 3.966733 BFGS: 9663 13:59:09 -68.647893 3.904929 BFGS: 9664 13:59:09 -68.329476 3.771154 BFGS: 9665 13:59:09 -68.615067 3.844381 BFGS: 9666 13:59:10 -68.361405 3.966744 BFGS: 9667 13:59:10 -68.647870 3.904905 BFGS: 9668 13:59:10 -68.329358 3.771166 BFGS: 9669 13:59:10 -68.615024 3.844357 BFGS: 9670 13:59:10 -68.361307 3.966755 BFGS: 9671 13:59:10 -68.647848 3.904882 BFGS: 9672 13:59:10 -68.329239 3.771179 BFGS: 9673 13:59:10 -68.614981 3.844334 BFGS: 9674 13:59:10 -68.361208 3.966767 BFGS: 9675 13:59:10 -68.647825 3.904858 BFGS: 9676 13:59:11 -68.329121 3.771192 BFGS: 9677 13:59:11 -68.614937 3.844311 BFGS: 9678 13:59:11 -68.361110 3.966778 BFGS: 9679 13:59:11 -68.647802 3.904835 BFGS: 9680 13:59:11 -68.329002 3.771204 BFGS: 9681 13:59:11 -68.614894 3.844287 BFGS: 9682 13:59:11 -68.361011 3.966789 BFGS: 9683 13:59:11 -68.647779 3.904812 BFGS: 9684 13:59:11 -68.328883 3.771217 BFGS: 9685 13:59:11 -68.614850 3.844264 BFGS: 9686 13:59:11 -68.360913 3.966801 BFGS: 9687 13:59:11 -68.647756 3.904788 BFGS: 9688 13:59:12 -68.328765 3.771230 BFGS: 9689 13:59:12 -68.614807 3.844241 BFGS: 9690 13:59:12 -68.360815 3.966812 BFGS: 9691 13:59:12 -68.647733 3.904765 BFGS: 9692 13:59:12 -68.328646 3.771242 BFGS: 9693 13:59:12 -68.614764 3.844218 BFGS: 9694 13:59:12 -68.360716 3.966823 BFGS: 9695 13:59:12 -68.647710 3.904742 BFGS: 9696 13:59:12 -68.328528 3.771255 BFGS: 9697 13:59:12 -68.614720 3.844195 BFGS: 9698 13:59:12 -68.360618 3.966834 BFGS: 9699 13:59:13 -68.647687 3.904718 BFGS: 9700 13:59:13 -68.328409 3.771268 BFGS: 9701 13:59:13 -68.614677 3.844172 BFGS: 9702 13:59:13 -68.360520 3.966846 BFGS: 9703 13:59:13 -68.647665 3.904695 BFGS: 9704 13:59:13 -68.328291 3.771280 BFGS: 9705 13:59:13 -68.614634 3.844149 BFGS: 9706 13:59:13 -68.360421 3.966857 BFGS: 9707 13:59:13 -68.647642 3.904672 BFGS: 9708 13:59:13 -68.328172 3.771293 BFGS: 9709 13:59:13 -68.614590 3.844125 BFGS: 9710 13:59:14 -68.360323 3.966868 BFGS: 9711 13:59:14 -68.647619 3.904648 BFGS: 9712 13:59:14 -68.328054 3.771306 BFGS: 9713 13:59:14 -68.614547 3.844102 BFGS: 9714 13:59:14 -68.360225 3.966880 BFGS: 9715 13:59:14 -68.647596 3.904625 BFGS: 9716 13:59:14 -68.327936 3.771318 BFGS: 9717 13:59:14 -68.614504 3.844079 BFGS: 9718 13:59:14 -68.360126 3.966891 BFGS: 9719 13:59:14 -68.647573 3.904602 BFGS: 9720 13:59:14 -68.327817 3.771331 BFGS: 9721 13:59:15 -68.614460 3.844057 BFGS: 9722 13:59:15 -68.360028 3.966902 BFGS: 9723 13:59:15 -68.647550 3.904579 BFGS: 9724 13:59:15 -68.327699 3.771344 BFGS: 9725 13:59:15 -68.614417 3.844034 BFGS: 9726 13:59:15 -68.359930 3.966913 BFGS: 9727 13:59:15 -68.647527 3.904556 BFGS: 9728 13:59:15 -68.327580 3.771356 BFGS: 9729 13:59:15 -68.614374 3.844011 BFGS: 9730 13:59:15 -68.359831 3.966925 BFGS: 9731 13:59:15 -68.647505 3.904532 BFGS: 9732 13:59:15 -68.327462 3.771369 BFGS: 9733 13:59:16 -68.614330 3.843988 BFGS: 9734 13:59:16 -68.359733 3.966936 BFGS: 9735 13:59:16 -68.647482 3.904509 BFGS: 9736 13:59:16 -68.327343 3.771382 BFGS: 9737 13:59:16 -68.614287 3.843965 BFGS: 9738 13:59:16 -68.359635 3.966947 BFGS: 9739 13:59:16 -68.647459 3.904486 BFGS: 9740 13:59:16 -68.327225 3.771395 BFGS: 9741 13:59:16 -68.614244 3.843942 BFGS: 9742 13:59:16 -68.359536 3.966959 BFGS: 9743 13:59:16 -68.647436 3.904463 BFGS: 9744 13:59:16 -68.327106 3.771407 BFGS: 9745 13:59:17 -68.614200 3.843919 BFGS: 9746 13:59:17 -68.359438 3.966970 BFGS: 9747 13:59:17 -68.647413 3.904440 BFGS: 9748 13:59:17 -68.326988 3.771420 BFGS: 9749 13:59:17 -68.614157 3.843897 BFGS: 9750 13:59:17 -68.359340 3.966981 BFGS: 9751 13:59:17 -68.647390 3.904417 BFGS: 9752 13:59:17 -68.326870 3.771433 BFGS: 9753 13:59:17 -68.614114 3.843874 BFGS: 9754 13:59:17 -68.359241 3.966993 BFGS: 9755 13:59:17 -68.647367 3.904394 BFGS: 9756 13:59:18 -68.326751 3.771445 BFGS: 9757 13:59:18 -68.614071 3.843851 BFGS: 9758 13:59:18 -68.359143 3.967004 BFGS: 9759 13:59:18 -68.647345 3.904371 BFGS: 9760 13:59:18 -68.326633 3.771458 BFGS: 9761 13:59:18 -68.614027 3.843828 BFGS: 9762 13:59:18 -68.359045 3.967015 BFGS: 9763 13:59:18 -68.647322 3.904348 BFGS: 9764 13:59:18 -68.326515 3.771471 BFGS: 9765 13:59:18 -68.613984 3.843806 BFGS: 9766 13:59:18 -68.358947 3.967027 BFGS: 9767 13:59:18 -68.647299 3.904325 BFGS: 9768 13:59:19 -68.326396 3.771483 BFGS: 9769 13:59:19 -68.613941 3.843783 BFGS: 9770 13:59:19 -68.358848 3.967038 BFGS: 9771 13:59:19 -68.647276 3.904302 BFGS: 9772 13:59:19 -68.326278 3.771496 BFGS: 9773 13:59:19 -68.613897 3.843761 BFGS: 9774 13:59:19 -68.358750 3.967049 BFGS: 9775 13:59:19 -68.647253 3.904279 BFGS: 9776 13:59:19 -68.326159 3.771509 BFGS: 9777 13:59:19 -68.613854 3.843738 BFGS: 9778 13:59:19 -68.358652 3.967060 BFGS: 9779 13:59:19 -68.647230 3.904256 BFGS: 9780 13:59:20 -68.326041 3.771522 BFGS: 9781 13:59:20 -68.613811 3.843715 BFGS: 9782 13:59:20 -68.358553 3.967072 BFGS: 9783 13:59:20 -68.647207 3.904233 BFGS: 9784 13:59:20 -68.325923 3.771534 BFGS: 9785 13:59:20 -68.613768 3.843693 BFGS: 9786 13:59:20 -68.358455 3.967083 BFGS: 9787 13:59:20 -68.647184 3.904210 BFGS: 9788 13:59:20 -68.325804 3.771547 BFGS: 9789 13:59:20 -68.613724 3.843670 BFGS: 9790 13:59:20 -68.358357 3.967094 BFGS: 9791 13:59:21 -68.647162 3.904187 BFGS: 9792 13:59:21 -68.325686 3.771560 BFGS: 9793 13:59:21 -68.613681 3.843648 BFGS: 9794 13:59:21 -68.358259 3.967106 BFGS: 9795 13:59:21 -68.647139 3.904164 BFGS: 9796 13:59:21 -68.325568 3.771573 BFGS: 9797 13:59:21 -68.613638 3.843626 BFGS: 9798 13:59:21 -68.358160 3.967117 BFGS: 9799 13:59:21 -68.647116 3.904141 BFGS: 9800 13:59:21 -68.325449 3.771585 BFGS: 9801 13:59:22 -68.613595 3.843603 BFGS: 9802 13:59:22 -68.358062 3.967128 BFGS: 9803 13:59:22 -68.647093 3.904119 BFGS: 9804 13:59:22 -68.325331 3.771598 BFGS: 9805 13:59:22 -68.613551 3.843581 BFGS: 9806 13:59:22 -68.357964 3.967140 BFGS: 9807 13:59:22 -68.647070 3.904096 BFGS: 9808 13:59:22 -68.325213 3.771611 BFGS: 9809 13:59:22 -68.613508 3.843558 BFGS: 9810 13:59:23 -68.357865 3.967151 BFGS: 9811 13:59:23 -68.647047 3.904073 BFGS: 9812 13:59:23 -68.325095 3.771624 BFGS: 9813 13:59:23 -68.613465 3.843536 BFGS: 9814 13:59:23 -68.357767 3.967162 BFGS: 9815 13:59:23 -68.647024 3.904050 BFGS: 9816 13:59:23 -68.324976 3.771636 BFGS: 9817 13:59:23 -68.613422 3.843514 BFGS: 9818 13:59:23 -68.357669 3.967174 BFGS: 9819 13:59:23 -68.647001 3.904027 BFGS: 9820 13:59:23 -68.324858 3.771649 BFGS: 9821 13:59:23 -68.613378 3.843492 BFGS: 9822 13:59:24 -68.357571 3.967185 BFGS: 9823 13:59:24 -68.646979 3.904005 BFGS: 9824 13:59:24 -68.324740 3.771662 BFGS: 9825 13:59:24 -68.613335 3.843469 BFGS: 9826 13:59:24 -68.357472 3.967196 BFGS: 9827 13:59:24 -68.646956 3.903982 BFGS: 9828 13:59:24 -68.324621 3.771675 BFGS: 9829 13:59:24 -68.613292 3.843447 BFGS: 9830 13:59:24 -68.357374 3.967208 BFGS: 9831 13:59:24 -68.646933 3.903959 BFGS: 9832 13:59:25 -68.324503 3.771687 BFGS: 9833 13:59:25 -68.613249 3.843425 BFGS: 9834 13:59:25 -68.357276 3.967219 BFGS: 9835 13:59:25 -68.646910 3.903937 BFGS: 9836 13:59:25 -68.324385 3.771700 BFGS: 9837 13:59:25 -68.613206 3.843403 BFGS: 9838 13:59:25 -68.357178 3.967230 BFGS: 9839 13:59:25 -68.646887 3.903914 BFGS: 9840 13:59:25 -68.324267 3.771713 BFGS: 9841 13:59:25 -68.613162 3.843381 BFGS: 9842 13:59:26 -68.357079 3.967242 BFGS: 9843 13:59:26 -68.646864 3.903891 BFGS: 9844 13:59:26 -68.324148 3.771726 BFGS: 9845 13:59:26 -68.613119 3.843359 BFGS: 9846 13:59:26 -68.356981 3.967253 BFGS: 9847 13:59:26 -68.646841 3.903869 BFGS: 9848 13:59:26 -68.324030 3.771738 BFGS: 9849 13:59:26 -68.613076 3.843336 BFGS: 9850 13:59:26 -68.356883 3.967264 BFGS: 9851 13:59:26 -68.646818 3.903846 BFGS: 9852 13:59:26 -68.323912 3.771751 BFGS: 9853 13:59:27 -68.613033 3.843314 BFGS: 9854 13:59:27 -68.356785 3.967276 BFGS: 9855 13:59:27 -68.646796 3.903823 BFGS: 9856 13:59:27 -68.323794 3.771764 BFGS: 9857 13:59:27 -68.612990 3.843292 BFGS: 9858 13:59:27 -68.356686 3.967287 BFGS: 9859 13:59:27 -68.646773 3.903801 BFGS: 9860 13:59:27 -68.323676 3.771777 BFGS: 9861 13:59:27 -68.612946 3.843270 BFGS: 9862 13:59:27 -68.356588 3.967299 BFGS: 9863 13:59:27 -68.646750 3.903778 BFGS: 9864 13:59:28 -68.323557 3.771789 BFGS: 9865 13:59:28 -68.612903 3.843248 BFGS: 9866 13:59:28 -68.356490 3.967310 BFGS: 9867 13:59:28 -68.646727 3.903756 BFGS: 9868 13:59:28 -68.323439 3.771802 BFGS: 9869 13:59:28 -68.612860 3.843226 BFGS: 9870 13:59:28 -68.356392 3.967321 BFGS: 9871 13:59:28 -68.646704 3.903733 BFGS: 9872 13:59:28 -68.323321 3.771815 BFGS: 9873 13:59:28 -68.612817 3.843205 BFGS: 9874 13:59:28 -68.356293 3.967333 BFGS: 9875 13:59:28 -68.646681 3.903711 BFGS: 9876 13:59:29 -68.323203 3.771828 BFGS: 9877 13:59:29 -68.612774 3.843183 BFGS: 9878 13:59:29 -68.356195 3.967344 BFGS: 9879 13:59:29 -68.646658 3.903688 BFGS: 9880 13:59:29 -68.323085 3.771840 BFGS: 9881 13:59:29 -68.612731 3.843161 BFGS: 9882 13:59:29 -68.356097 3.967355 BFGS: 9883 13:59:29 -68.646635 3.903666 BFGS: 9884 13:59:29 -68.322966 3.771853 BFGS: 9885 13:59:29 -68.612687 3.843139 BFGS: 9886 13:59:29 -68.355999 3.967367 BFGS: 9887 13:59:30 -68.646613 3.903643 BFGS: 9888 13:59:30 -68.322848 3.771866 BFGS: 9889 13:59:30 -68.612644 3.843117 BFGS: 9890 13:59:30 -68.355900 3.967378 BFGS: 9891 13:59:30 -68.646590 3.903621 BFGS: 9892 13:59:30 -68.322730 3.771879 BFGS: 9893 13:59:30 -68.612601 3.843095 BFGS: 9894 13:59:30 -68.355802 3.967389 BFGS: 9895 13:59:30 -68.646567 3.903598 BFGS: 9896 13:59:30 -68.322612 3.771892 BFGS: 9897 13:59:30 -68.612558 3.843074 BFGS: 9898 13:59:30 -68.355704 3.967401 BFGS: 9899 13:59:31 -68.646544 3.903576 BFGS: 9900 13:59:31 -68.322494 3.771904 BFGS: 9901 13:59:31 -68.612515 3.843052 BFGS: 9902 13:59:31 -68.355606 3.967412 BFGS: 9903 13:59:31 -68.646521 3.903554 BFGS: 9904 13:59:31 -68.322376 3.771917 BFGS: 9905 13:59:31 -68.612472 3.843030 BFGS: 9906 13:59:31 -68.355508 3.967423 BFGS: 9907 13:59:31 -68.646498 3.903531 BFGS: 9908 13:59:31 -68.322258 3.771930 BFGS: 9909 13:59:31 -68.612428 3.843008 BFGS: 9910 13:59:31 -68.355409 3.967435 BFGS: 9911 13:59:31 -68.646475 3.903509 BFGS: 9912 13:59:32 -68.322139 3.771943 BFGS: 9913 13:59:32 -68.612385 3.842987 BFGS: 9914 13:59:32 -68.355311 3.967446 BFGS: 9915 13:59:32 -68.646452 3.903487 BFGS: 9916 13:59:32 -68.322021 3.771956 BFGS: 9917 13:59:32 -68.612342 3.842965 BFGS: 9918 13:59:32 -68.355213 3.967458 BFGS: 9919 13:59:32 -68.646429 3.903464 BFGS: 9920 13:59:32 -68.321903 3.771968 BFGS: 9921 13:59:32 -68.612299 3.842944 BFGS: 9922 13:59:32 -68.355115 3.967469 BFGS: 9923 13:59:33 -68.646407 3.903442 BFGS: 9924 13:59:33 -68.321785 3.771981 BFGS: 9925 13:59:33 -68.612256 3.842922 BFGS: 9926 13:59:33 -68.355016 3.967480 BFGS: 9927 13:59:33 -68.646384 3.903420 BFGS: 9928 13:59:33 -68.321667 3.771994 BFGS: 9929 13:59:33 -68.612213 3.842901 BFGS: 9930 13:59:33 -68.354918 3.967492 BFGS: 9931 13:59:33 -68.646361 3.903397 BFGS: 9932 13:59:33 -68.321549 3.772007 BFGS: 9933 13:59:33 -68.612170 3.842879 BFGS: 9934 13:59:33 -68.354820 3.967503 BFGS: 9935 13:59:34 -68.646338 3.903375 BFGS: 9936 13:59:34 -68.321431 3.772020 BFGS: 9937 13:59:34 -68.612127 3.842857 BFGS: 9938 13:59:34 -68.354722 3.967514 BFGS: 9939 13:59:34 -68.646315 3.903353 BFGS: 9940 13:59:34 -68.321313 3.772032 BFGS: 9941 13:59:34 -68.612084 3.842836 BFGS: 9942 13:59:34 -68.354624 3.967526 BFGS: 9943 13:59:34 -68.646292 3.903331 BFGS: 9944 13:59:34 -68.321195 3.772045 BFGS: 9945 13:59:34 -68.612040 3.842815 BFGS: 9946 13:59:35 -68.354526 3.967537 BFGS: 9947 13:59:35 -68.646269 3.903309 BFGS: 9948 13:59:35 -68.321077 3.772058 BFGS: 9949 13:59:35 -68.611997 3.842793 BFGS: 9950 13:59:35 -68.354427 3.967549 BFGS: 9951 13:59:35 -68.646246 3.903286 BFGS: 9952 13:59:35 -68.320959 3.772071 BFGS: 9953 13:59:35 -68.611954 3.842772 BFGS: 9954 13:59:35 -68.354329 3.967560 BFGS: 9955 13:59:35 -68.646224 3.903264 BFGS: 9956 13:59:35 -68.320841 3.772084 BFGS: 9957 13:59:35 -68.611911 3.842750 BFGS: 9958 13:59:36 -68.354231 3.967571 BFGS: 9959 13:59:36 -68.646201 3.903242 BFGS: 9960 13:59:36 -68.320723 3.772097 BFGS: 9961 13:59:36 -68.611868 3.842729 BFGS: 9962 13:59:36 -68.354133 3.967583 BFGS: 9963 13:59:36 -68.646178 3.903220 BFGS: 9964 13:59:36 -68.320604 3.772109 BFGS: 9965 13:59:36 -68.611825 3.842708 BFGS: 9966 13:59:36 -68.354035 3.967594 BFGS: 9967 13:59:36 -68.646155 3.903198 BFGS: 9968 13:59:36 -68.320486 3.772122 BFGS: 9969 13:59:36 -68.611782 3.842687 BFGS: 9970 13:59:37 -68.353936 3.967606 BFGS: 9971 13:59:37 -68.646132 3.903176 BFGS: 9972 13:59:37 -68.320368 3.772135 BFGS: 9973 13:59:37 -68.611739 3.842665 BFGS: 9974 13:59:37 -68.353838 3.967617 BFGS: 9975 13:59:37 -68.646109 3.903154 BFGS: 9976 13:59:37 -68.320250 3.772148 BFGS: 9977 13:59:37 -68.611696 3.842644 BFGS: 9978 13:59:37 -68.353740 3.967628 BFGS: 9979 13:59:37 -68.646086 3.903132 BFGS: 9980 13:59:37 -68.320132 3.772161 BFGS: 9981 13:59:37 -68.611653 3.842623 BFGS: 9982 13:59:38 -68.353642 3.967640 BFGS: 9983 13:59:38 -68.646063 3.903110 BFGS: 9984 13:59:38 -68.320014 3.772173 BFGS: 9985 13:59:38 -68.611610 3.842602 BFGS: 9986 13:59:38 -68.353544 3.967651 BFGS: 9987 13:59:38 -68.646040 3.903088 BFGS: 9988 13:59:38 -68.319896 3.772186 BFGS: 9989 13:59:38 -68.611567 3.842580 BFGS: 9990 13:59:38 -68.353446 3.967663 BFGS: 9991 13:59:38 -68.646018 3.903066 BFGS: 9992 13:59:38 -68.319778 3.772199 BFGS: 9993 13:59:38 -68.611524 3.842559 BFGS: 9994 13:59:39 -68.353347 3.967674 BFGS: 9995 13:59:39 -68.645995 3.903044 BFGS: 9996 13:59:39 -68.319660 3.772212 BFGS: 9997 13:59:39 -68.611481 3.842538 BFGS: 9998 13:59:39 -68.353249 3.967685 BFGS: 9999 13:59:39 -68.645972 3.903022 BFGS: 10000 13:59:39 -68.319542 3.772225 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