element(s): ['O', 'Ti'] AFLOW prototype label: AB6_hP7_162_a_k Parameter names: ['a', 'c/a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2275', '0.9271736', '0.66829887', '0.73971907'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.66829887 0. 0.73971907]] spacegroup = 162 cell = [[5.2275, 0, 0], [-2.61375, 4.5271477982832, 0], [0, 0, 4.8468]] ========================================= Step Time Energy fmax BFGS: 0 13:43:06 -219.630132 23.205754 BFGS: 1 13:43:06 -218.554734 21.785465 BFGS: 2 13:43:06 -217.447916 21.721595 BFGS: 3 13:43:07 -216.244279 21.382695 BFGS: 4 13:43:07 -215.008878 19.771313 BFGS: 5 13:43:07 -213.843466 20.086637 BFGS: 6 13:43:07 -212.605143 18.558730 BFGS: 7 13:43:07 -211.440969 17.984723 BFGS: 8 13:43:07 -210.258680 17.432732 BFGS: 9 13:43:07 -209.069138 16.900369 BFGS: 10 13:43:07 -207.878213 16.386339 BFGS: 11 13:43:07 -206.689397 15.422586 BFGS: 12 13:43:07 -205.530228 14.956147 BFGS: 13 13:43:07 -204.366819 14.526933 BFGS: 14 13:43:07 -203.203256 14.088813 BFGS: 15 13:43:07 -202.043724 14.380473 BFGS: 16 13:43:07 -200.869202 13.953345 BFGS: 17 13:43:07 -199.707418 12.850635 BFGS: 18 13:43:08 -198.587056 12.469587 BFGS: 19 13:43:08 -197.465790 12.098945 BFGS: 20 13:43:08 -196.347533 11.739172 BFGS: 21 13:43:08 -195.234660 11.390317 BFGS: 22 13:43:08 -194.128296 11.052211 BFGS: 23 13:43:08 -193.029463 10.373171 BFGS: 24 13:43:08 -191.950707 10.065067 BFGS: 25 13:43:08 -190.876127 9.765723 BFGS: 26 13:43:08 -189.807862 9.490096 BFGS: 27 13:43:08 -188.746457 9.207103 BFGS: 28 13:43:08 -187.693121 8.932831 BFGS: 29 13:43:08 -186.648280 8.667029 BFGS: 30 13:43:08 -185.612142 8.409431 BFGS: 31 13:43:08 -184.584898 8.159716 BFGS: 32 13:43:08 -183.566629 7.917730 BFGS: 33 13:43:09 -182.557342 7.683160 BFGS: 34 13:43:09 -181.557123 7.455707 BFGS: 35 13:43:09 -180.565927 7.235219 BFGS: 36 13:43:09 -179.583754 7.021346 BFGS: 37 13:43:09 -178.610585 6.814000 BFGS: 38 13:43:09 -177.646346 6.612835 BFGS: 39 13:43:09 -176.691025 6.417747 BFGS: 40 13:43:09 -175.744577 6.228435 BFGS: 41 13:43:09 -174.806723 6.044783 BFGS: 42 13:43:09 -173.877722 5.866579 BFGS: 43 13:43:09 -172.957493 5.693562 BFGS: 44 13:43:09 -172.045881 5.525654 BFGS: 45 13:43:09 -171.142786 5.073435 BFGS: 46 13:43:09 -170.252419 4.920582 BFGS: 47 13:43:09 -169.369410 4.771873 BFGS: 48 13:43:09 -168.493833 4.627367 BFGS: 49 13:43:10 -167.625903 4.486980 BFGS: 50 13:43:10 -166.765739 4.350572 BFGS: 51 13:43:10 -165.913379 4.218599 BFGS: 52 13:43:10 -165.068832 4.090417 BFGS: 53 13:43:10 -164.232098 3.965878 BFGS: 54 13:43:10 -163.403101 3.844837 BFGS: 55 13:43:10 -162.581834 3.727253 BFGS: 56 13:43:10 -161.768046 3.613045 BFGS: 57 13:43:10 -160.962019 3.501969 BFGS: 58 13:43:10 -160.163425 3.393839 BFGS: 59 13:43:10 -159.372371 3.288883 BFGS: 60 13:43:10 -158.588562 2.845703 BFGS: 61 13:43:10 -157.815219 2.751925 BFGS: 62 13:43:10 -157.048382 2.660764 BFGS: 63 13:43:10 -156.288107 2.572168 BFGS: 64 13:43:10 -155.534505 2.486022 BFGS: 65 13:43:11 -154.787533 2.402229 BFGS: 66 13:43:11 -154.047188 2.320796 BFGS: 67 13:43:11 -153.313588 2.241546 BFGS: 68 13:43:11 -152.586624 2.164451 BFGS: 69 13:43:11 -151.866226 2.089451 BFGS: 70 13:43:11 -151.152304 2.016481 BFGS: 71 13:43:11 -150.444907 1.945473 BFGS: 72 13:43:11 -149.743860 1.876329 BFGS: 73 13:43:11 -149.049116 1.809093 BFGS: 74 13:43:11 -148.360669 1.743652 BFGS: 75 13:43:11 -147.678366 1.679961 BFGS: 76 13:43:11 -147.002180 1.617961 BFGS: 77 13:43:11 -146.332034 1.557548 BFGS: 78 13:43:11 -145.667845 1.504466 BFGS: 79 13:43:11 -145.009509 1.446876 BFGS: 80 13:43:11 -144.357007 1.390815 BFGS: 81 13:43:11 -143.710263 1.336239 BFGS: 82 13:43:12 -143.069205 1.283105 BFGS: 83 13:43:12 -142.433763 1.231372 BFGS: 84 13:43:12 -141.803867 1.180961 BFGS: 85 13:43:12 -141.179436 1.131916 BFGS: 86 13:43:12 -140.560398 1.084156 BFGS: 87 13:43:12 -139.946515 1.037730 BFGS: 88 13:43:12 -139.337996 0.992425 BFGS: 89 13:43:12 -138.734793 0.948298 BFGS: 90 13:43:12 -138.136763 0.905312 BFGS: 91 13:43:12 -137.543794 0.863442 BFGS: 92 13:43:12 -136.955842 0.822655 BFGS: 93 13:43:12 -136.372854 0.782917 BFGS: 94 13:43:12 -135.794755 0.744206 BFGS: 95 13:43:12 -135.221494 0.706489 BFGS: 96 13:43:12 -134.653017 0.669739 BFGS: 97 13:43:12 -134.089049 0.633989 BFGS: 98 13:43:13 -133.529963 0.599093 BFGS: 99 13:43:13 -132.975469 0.565089 BFGS: 100 13:43:13 -132.425546 0.531949 BFGS: 101 13:43:13 -131.880092 0.499656 BFGS: 102 13:43:13 -131.339145 0.468077 BFGS: 103 13:43:13 -130.802633 0.437349 BFGS: 104 13:43:13 -130.270314 0.407466 BFGS: 105 13:43:13 -129.742258 0.378339 BFGS: 106 13:43:13 -129.218448 0.349948 BFGS: 107 13:43:13 -128.698810 0.322273 BFGS: 108 13:43:13 -128.183296 0.295297 BFGS: 109 13:43:13 -127.671855 0.269002 BFGS: 110 13:43:13 -127.164449 0.243367 BFGS: 111 13:43:13 -126.661015 0.218377 BFGS: 112 13:43:13 -126.161503 0.194016 BFGS: 113 13:43:14 -125.665872 0.170265 BFGS: 114 13:43:14 -125.174142 0.147081 BFGS: 115 13:43:14 -124.686077 0.124509 BFGS: 116 13:43:14 -124.201746 0.102499 BFGS: 117 13:43:14 -123.721083 0.081039 BFGS: 118 13:43:14 -123.244024 0.060113 BFGS: 119 13:43:14 -122.770494 0.039705 BFGS: 120 13:43:14 -122.300393 0.019799 BFGS: 121 13:43:14 -121.869914 0.091503 BFGS: 122 13:43:14 -122.227113 0.016718 BFGS: 123 13:43:14 -122.175029 0.014530 BFGS: 124 13:43:14 -121.862208 0.091678 BFGS: 125 13:43:14 -122.135134 0.081127 BFGS: 126 13:43:14 -122.607117 0.032783 BFGS: 127 13:43:15 -122.473289 0.027085 BFGS: 128 13:43:15 -122.000754 0.086237 BFGS: 129 13:43:15 -122.363130 0.022406 BFGS: 130 13:43:15 -122.290962 0.019348 BFGS: 131 13:43:15 -121.864724 0.091381 BFGS: 132 13:43:15 -122.219806 0.016336 BFGS: 133 13:43:15 -122.168985 0.014185 BFGS: 134 13:43:15 -121.861769 0.091388 BFGS: 135 13:43:15 -122.130510 0.012541 BFGS: 136 13:43:15 -122.100539 0.082274 BFGS: 137 13:43:15 -122.126776 0.081266 BFGS: 138 13:43:15 -122.602848 0.032621 BFGS: 139 13:43:15 -122.468784 0.026878 BFGS: 140 13:43:15 -121.994514 0.086258 BFGS: 141 13:43:16 -122.359074 0.022189 BFGS: 142 13:43:16 -122.287092 0.019121 BFGS: 143 13:43:16 -121.864473 0.091099 BFGS: 144 13:43:16 -122.217059 0.016138 BFGS: 145 13:43:16 -122.166912 0.014003 BFGS: 146 13:43:16 -121.861564 0.091108 BFGS: 147 13:43:16 -122.128818 0.081030 BFGS: 148 13:43:16 -122.601945 0.032630 BFGS: 149 13:43:16 -122.468685 0.026881 BFGS: 150 13:43:16 -121.997330 0.085929 BFGS: 151 13:43:16 -122.359522 0.022183 BFGS: 152 13:43:16 -122.287854 0.019106 BFGS: 153 13:43:16 -121.864378 0.090819 BFGS: 154 13:43:16 -122.217556 0.016092 BFGS: 155 13:43:16 -122.167248 0.013936 BFGS: 156 13:43:16 -121.861502 0.090832 BFGS: 157 13:43:17 -122.129057 0.080868 BFGS: 158 13:43:17 -122.599445 0.032565 BFGS: 159 13:43:17 -122.467229 0.026823 BFGS: 160 13:43:17 -121.998580 0.085669 BFGS: 161 13:43:17 -122.358818 0.022126 BFGS: 162 13:43:17 -122.287567 0.019048 BFGS: 163 13:43:17 -121.864373 0.090548 BFGS: 164 13:43:17 -122.217342 0.016018 BFGS: 165 13:43:17 -122.167080 0.013851 BFGS: 166 13:43:17 -121.861526 0.090567 BFGS: 167 13:43:17 -122.128928 0.080727 BFGS: 168 13:43:17 -122.596774 0.032485 BFGS: 169 13:43:17 -122.465585 0.026753 BFGS: 170 13:43:17 -121.999447 0.085435 BFGS: 171 13:43:17 -122.357926 0.022061 BFGS: 172 13:43:17 -122.287088 0.018981 BFGS: 173 13:43:17 -121.864463 0.090289 BFGS: 174 13:43:18 -122.217016 0.015940 BFGS: 175 13:43:18 -122.166848 0.013765 BFGS: 176 13:43:18 -121.861615 0.090314 BFGS: 177 13:43:18 -122.128762 0.080592 BFGS: 178 13:43:18 -122.594253 0.032407 BFGS: 179 13:43:18 -122.464023 0.026684 BFGS: 180 13:43:18 -122.000208 0.085215 BFGS: 181 13:43:18 -122.357069 0.021996 BFGS: 182 13:43:18 -122.286619 0.018916 BFGS: 183 13:43:18 -121.864600 0.090079 BFGS: 184 13:43:18 -122.216709 0.015866 BFGS: 185 13:43:18 -122.166641 0.013683 BFGS: 186 13:43:18 -121.861776 0.090248 BFGS: 187 13:43:18 -122.128628 0.080462 BFGS: 188 13:43:18 -122.591944 0.032332 BFGS: 189 13:43:19 -122.462595 0.026618 BFGS: 190 13:43:19 -122.000926 0.085007 BFGS: 191 13:43:19 -122.356290 0.021934 BFGS: 192 13:43:19 -122.286202 0.018854 BFGS: 193 13:43:19 -121.864815 0.090236 BFGS: 194 13:43:19 -122.216453 0.015796 BFGS: 195 13:43:19 -122.166487 0.013607 BFGS: 196 13:43:19 -121.862049 0.000414 BFGS: 197 13:43:19 -121.859212 0.090518 BFGS: 198 13:43:19 -121.861977 0.090403 BFGS: 199 13:43:19 -122.321512 0.020381 BFGS: 200 13:43:19 -122.240303 0.016811 BFGS: 201 13:43:19 -121.863704 0.090377 BFGS: 202 13:43:20 -122.183753 0.014324 BFGS: 203 13:43:20 -122.141903 0.079795 BFGS: 204 13:43:20 -122.177650 0.014051 BFGS: 205 13:43:20 -122.172526 0.013822 BFGS: 206 13:43:20 -121.862375 0.090823 BFGS: 207 13:43:20 -122.133179 0.080022 BFGS: 208 13:43:20 -122.585317 0.032435 BFGS: 209 13:43:20 -122.459353 0.026711 BFGS: 210 13:43:20 -122.008890 0.084627 BFGS: 211 13:43:20 -122.355533 0.022005 BFGS: 212 13:43:20 -122.286911 0.018903 BFGS: 213 13:43:20 -121.866181 0.090784 BFGS: 214 13:43:20 -122.217066 0.015754 BFGS: 215 13:43:21 -122.167032 0.078749 BFGS: 216 13:43:21 -122.209034 0.015385 BFGS: 217 13:43:21 -122.202423 0.015083 BFGS: 218 13:43:21 -121.864724 0.091174 BFGS: 219 13:43:21 -122.155997 0.079046 BFGS: 220 13:43:21 -122.600583 0.033407 BFGS: 221 13:43:21 -122.473455 0.027512 BFGS: 222 13:43:21 -122.030561 0.083979 BFGS: 223 13:43:21 -122.368505 0.022657 BFGS: 224 13:43:21 -122.299531 0.019477 BFGS: 225 13:43:21 -121.868214 0.091150 BFGS: 226 13:43:21 -122.226065 0.016097 BFGS: 227 13:43:21 -122.173953 0.013704 BFGS: 228 13:43:21 -121.865354 0.091305 BFGS: 229 13:43:22 -122.134676 0.079601 BFGS: 230 13:43:22 -122.577581 0.032335 BFGS: 231 13:43:22 -122.454783 0.026623 BFGS: 232 13:43:22 -122.013500 0.084852 BFGS: 233 13:43:22 -122.353357 0.021916 BFGS: 234 13:43:22 -122.286138 0.018806 BFGS: 235 13:43:22 -121.868618 0.001664 BFGS: 236 13:43:22 -121.862984 0.001468 BFGS: 237 13:43:22 -121.862317 0.001435 BFGS: 238 13:43:22 -121.857242 0.091661 BFGS: 239 13:43:22 -121.862226 0.091425 BFGS: 240 13:43:22 -122.286215 0.019744 BFGS: 241 13:43:22 -122.215204 0.016110 BFGS: 242 13:43:22 -121.878119 0.003622 BFGS: 243 13:43:23 -121.871471 0.003029 BFGS: 244 13:43:23 -121.855216 0.091244 BFGS: 245 13:43:23 -121.873358 0.095776 BFGS: 246 13:43:23 -122.030839 0.014797 BFGS: 247 13:43:23 -122.017613 0.085292 BFGS: 248 13:43:23 -122.053521 0.094212 BFGS: 249 13:43:23 -122.084933 0.090664 BFGS: 250 13:43:23 -122.406545 0.023048 BFGS: 251 13:43:23 -122.338557 0.020517 BFGS: 252 13:43:23 -121.881510 0.091561 BFGS: 253 13:43:23 -122.255511 0.016625 BFGS: 254 13:43:23 -122.197628 0.014093 BFGS: 255 13:43:23 -121.863327 0.000850 BFGS: 256 13:43:23 -121.859801 0.090750 BFGS: 257 13:43:23 -121.863254 0.090683 BFGS: 258 13:43:24 -122.285966 0.019973 BFGS: 259 13:43:24 -122.215908 0.014892 BFGS: 260 13:43:24 -121.901108 0.089995 BFGS: 261 13:43:24 -122.170447 0.078545 BFGS: 262 13:43:24 -122.624829 0.032739 BFGS: 263 13:43:24 -122.491638 0.026380 BFGS: 264 13:43:24 -122.031279 0.083643 BFGS: 265 13:43:24 -122.380717 0.021786 BFGS: 266 13:43:24 -122.308758 0.018768 BFGS: 267 13:43:24 -121.875272 0.090172 BFGS: 268 13:43:24 -122.234118 0.015617 BFGS: 269 13:43:24 -122.181183 0.078154 BFGS: 270 13:43:25 -122.225319 0.015242 BFGS: 271 13:43:25 -122.218134 0.014938 BFGS: 272 13:43:25 -121.872294 0.090307 BFGS: 273 13:43:25 -122.168913 0.078640 BFGS: 274 13:43:25 -122.637641 0.032681 BFGS: 275 13:43:25 -122.499384 0.026800 BFGS: 276 13:43:25 -122.032687 0.084006 BFGS: 277 13:43:25 -122.386120 0.022007 BFGS: 278 13:43:25 -122.312644 0.018908 BFGS: 279 13:43:25 -121.868613 0.090441 BFGS: 280 13:43:25 -122.235684 0.015676 BFGS: 281 13:43:25 -122.181404 0.013387 BFGS: 282 13:43:25 -121.865101 0.001366 BFGS: 283 13:43:26 -121.859819 0.090804 BFGS: 284 13:43:26 -121.865017 0.090598 BFGS: 285 13:43:26 -122.332462 0.019780 BFGS: 286 13:43:26 -122.248246 0.016197 BFGS: 287 13:43:26 -121.879497 0.010843 BFGS: 288 13:43:26 -121.864876 0.090577 BFGS: 289 13:43:26 -121.880217 0.089842 BFGS: 290 13:43:26 -122.004654 0.085014 BFGS: 291 13:43:26 -122.446786 0.106491 BFGS: 292 13:43:26 -122.330986 0.044834 BFGS: 293 13:43:26 -122.126615 0.080245 BFGS: 294 13:43:26 -122.284745 0.017705 BFGS: 295 13:43:27 -122.255680 0.016508 BFGS: 296 13:43:27 -122.054990 0.082965 BFGS: 297 13:43:27 -122.222938 0.015146 BFGS: 298 13:43:27 -122.197870 0.014099 BFGS: 299 13:43:27 -121.874383 0.090165 BFGS: 300 13:43:27 -122.154174 0.079210 BFGS: 301 13:43:27 -122.622219 0.031998 BFGS: 302 13:43:27 -122.487007 0.026269 BFGS: 303 13:43:27 -122.019793 0.084491 BFGS: 304 13:43:27 -122.375881 0.021575 BFGS: 305 13:43:27 -122.303341 0.018519 BFGS: 306 13:43:27 -121.866570 0.090520 BFGS: 307 13:43:27 -122.228969 0.015395 BFGS: 308 13:43:28 -122.176141 0.078351 BFGS: 309 13:43:28 -122.220302 0.015030 BFGS: 310 13:43:28 -122.213202 0.014732 BFGS: 311 13:43:28 -121.863994 0.090652 BFGS: 312 13:43:28 -122.164223 0.078827 BFGS: 313 13:43:28 -122.637650 0.032681 BFGS: 314 13:43:28 -122.498517 0.026765 BFGS: 315 13:43:28 -122.025887 0.084297 BFGS: 316 13:43:28 -122.384297 0.021930 BFGS: 317 13:43:28 -122.310146 0.018802 BFGS: 318 13:43:28 -121.866156 0.090554 BFGS: 319 13:43:29 -122.233579 0.015587 BFGS: 320 13:43:29 -122.179443 0.078224 BFGS: 321 13:43:29 -122.224594 0.015209 BFGS: 322 13:43:29 -122.217253 0.014901 BFGS: 323 13:43:29 -121.863326 0.090658 BFGS: 324 13:43:29 -122.167123 0.078711 BFGS: 325 13:43:29 -122.638985 0.032729 BFGS: 326 13:43:29 -122.500026 0.026825 BFGS: 327 13:43:29 -122.029254 0.084149 BFGS: 328 13:43:29 -122.385910 0.021998 BFGS: 329 13:43:30 -122.311840 0.018874 BFGS: 330 13:43:30 -121.866038 0.090552 BFGS: 331 13:43:30 -122.234717 0.015636 BFGS: 332 13:43:30 -122.180252 0.078191 BFGS: 333 13:43:30 -122.225651 0.015254 BFGS: 334 13:43:30 -122.218248 0.014943 BFGS: 335 13:43:30 -121.863220 0.000290 BFGS: 336 13:43:30 -121.859809 0.090804 BFGS: 337 13:43:30 -121.863146 0.090673 BFGS: 338 13:43:30 -122.333564 0.019795 BFGS: 339 13:43:31 -122.249017 0.016237 BFGS: 340 13:43:31 -121.864533 0.090624 BFGS: 341 13:43:31 -122.190451 0.013778 BFGS: 342 13:43:31 -122.147303 0.079496 BFGS: 343 13:43:31 -122.184032 0.078041 BFGS: 344 13:43:31 -122.656844 0.033500 BFGS: 345 13:43:31 -122.514495 0.027440 BFGS: 346 13:43:31 -122.042718 0.083630 BFGS: 347 13:43:31 -122.397610 0.022492 BFGS: 348 13:43:31 -122.322224 0.019312 BFGS: 349 13:43:32 -121.866221 0.000268 BFGS: 350 13:43:32 -121.859850 0.090801 BFGS: 351 13:43:32 -121.866135 0.090555 BFGS: 352 13:43:32 -122.336160 0.019902 BFGS: 353 13:43:32 -122.251214 0.016329 BFGS: 354 13:43:32 -121.864568 0.000195 BFGS: 355 13:43:32 -121.859823 0.090803 BFGS: 356 13:43:32 -121.864489 0.090620 BFGS: 357 13:43:32 -122.334616 0.019839 BFGS: 358 13:43:32 -122.249928 0.016275 BFGS: 359 13:43:33 -121.864460 0.090625 BFGS: 360 13:43:33 -122.191096 0.013805 BFGS: 361 13:43:33 -122.147779 0.079477 BFGS: 362 13:43:33 -122.184687 0.013537 BFGS: 363 13:43:33 -122.179273 0.078230 BFGS: 364 13:43:33 -122.183849 0.078049 BFGS: 365 13:43:33 -122.656652 0.033494 BFGS: 366 13:43:33 -122.514340 0.027434 BFGS: 367 13:43:33 -122.042655 0.083633 BFGS: 368 13:43:33 -122.397502 0.022487 BFGS: 369 13:43:34 -122.322139 0.019309 BFGS: 370 13:43:34 -121.866130 0.090551 BFGS: 371 13:43:34 -122.241748 0.015931 BFGS: 372 13:43:34 -122.185413 0.013568 BFGS: 373 13:43:34 -121.862886 0.090680 BFGS: 374 13:43:34 -122.143309 0.079654 BFGS: 375 13:43:34 -122.615359 0.031725 BFGS: 376 13:43:34 -122.480534 0.026000 BFGS: 377 13:43:34 -122.009484 0.084931 BFGS: 378 13:43:35 -122.369817 0.021319 BFGS: 379 13:43:35 -122.297362 0.018265 BFGS: 380 13:43:35 -121.865674 0.090570 BFGS: 381 13:43:35 -122.224705 0.015214 BFGS: 382 13:43:35 -122.172894 0.078482 BFGS: 383 13:43:35 -122.216300 0.014861 BFGS: 384 13:43:35 -122.209394 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0.014959 BFGS: 9648 13:59:06 -121.863257 0.090666 BFGS: 9649 13:59:06 -122.168136 0.078671 BFGS: 9650 13:59:06 -122.640420 0.032793 BFGS: 9651 13:59:07 -122.501105 0.026872 BFGS: 9652 13:59:07 -122.029942 0.007062 BFGS: 9653 13:59:07 -121.862825 0.090686 BFGS: 9654 13:59:07 -122.017790 0.084605 BFGS: 9655 13:59:07 -122.488924 0.026355 BFGS: 9656 13:59:07 -122.376707 0.021609 BFGS: 9657 13:59:07 -121.906537 0.088971 BFGS: 9658 13:59:07 -122.284554 0.017727 BFGS: 9659 13:59:07 -122.221594 0.015083 BFGS: 9660 13:59:07 -121.863604 0.090651 BFGS: 9661 13:59:08 -122.170422 0.012927 BFGS: 9662 13:59:08 -122.132063 0.011321 BFGS: 9663 13:59:08 -121.862086 0.090715 BFGS: 9664 13:59:08 -122.101980 0.081288 BFGS: 9665 13:59:08 -122.573858 0.029962 BFGS: 9666 13:59:08 -122.446438 0.024556 BFGS: 9667 13:59:08 -121.975558 0.086268 BFGS: 9668 13:59:08 -122.341785 0.020138 BFGS: 9669 13:59:08 -122.272315 0.017214 BFGS: 9670 13:59:08 -121.864918 0.090604 BFGS: 9671 13:59:08 -122.207099 0.014475 BFGS: 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-122.397817 0.022501 BFGS: 9697 13:59:11 -122.322420 0.019321 BFGS: 9698 13:59:11 -121.866113 0.090558 BFGS: 9699 13:59:11 -122.241937 0.015938 BFGS: 9700 13:59:11 -122.185548 0.013573 BFGS: 9701 13:59:11 -121.862890 0.090681 BFGS: 9702 13:59:11 -122.143411 0.079650 BFGS: 9703 13:59:11 -122.615488 0.031730 BFGS: 9704 13:59:11 -122.480633 0.026004 BFGS: 9705 13:59:11 -122.009591 0.084927 BFGS: 9706 13:59:12 -122.369900 0.021323 BFGS: 9707 13:59:12 -122.297438 0.018268 BFGS: 9708 13:59:12 -121.865764 0.000248 BFGS: 9709 13:59:12 -121.859838 0.090801 BFGS: 9710 13:59:12 -121.865680 0.090572 BFGS: 9711 13:59:12 -122.335397 0.019864 BFGS: 9712 13:59:12 -122.250633 0.016304 BFGS: 9713 13:59:12 -121.864470 0.090618 BFGS: 9714 13:59:12 -122.191604 0.013826 BFGS: 9715 13:59:12 -122.148162 0.079462 BFGS: 9716 13:59:12 -122.185167 0.013557 BFGS: 9717 13:59:12 -122.179730 0.078212 BFGS: 9718 13:59:13 -122.184323 0.078030 BFGS: 9719 13:59:13 -122.657074 0.033511 BFGS: 9720 13:59:13 -122.514701 0.027450 BFGS: 9721 13:59:13 -122.042997 0.083619 BFGS: 9722 13:59:13 -122.397794 0.022500 BFGS: 9723 13:59:13 -122.322399 0.019319 BFGS: 9724 13:59:13 -121.866139 0.090557 BFGS: 9725 13:59:13 -122.241927 0.015938 BFGS: 9726 13:59:13 -122.185544 0.013572 BFGS: 9727 13:59:13 -121.862895 0.090681 BFGS: 9728 13:59:13 -122.143409 0.079650 BFGS: 9729 13:59:14 -122.615477 0.031730 BFGS: 9730 13:59:14 -122.480627 0.026004 BFGS: 9731 13:59:14 -122.009592 0.084927 BFGS: 9732 13:59:14 -122.369896 0.021322 BFGS: 9733 13:59:14 -122.297435 0.018268 BFGS: 9734 13:59:14 -121.865672 0.090570 BFGS: 9735 13:59:14 -122.224755 0.015216 BFGS: 9736 13:59:14 -122.172929 0.078481 BFGS: 9737 13:59:14 -122.216346 0.014863 BFGS: 9738 13:59:14 -122.209437 0.014574 BFGS: 9739 13:59:14 -121.862727 0.000122 BFGS: 9740 13:59:15 -121.859798 0.090800 BFGS: 9741 13:59:15 -121.862655 0.090689 BFGS: 9742 13:59:15 -122.332492 0.019746 BFGS: 9743 13:59:15 -122.248225 0.016205 BFGS: 9744 13:59:15 -121.864408 0.090626 BFGS: 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-122.128259 0.082168 BFGS: 9770 13:59:17 -122.142704 0.080058 BFGS: 9771 13:59:17 -122.323613 0.079687 BFGS: 9772 13:59:18 -122.562564 0.051413 BFGS: 9773 13:59:18 -122.476373 0.037739 BFGS: 9774 13:59:18 -122.317049 0.020169 BFGS: 9775 13:59:18 -122.175596 0.018375 BFGS: 9776 13:59:18 -122.078567 0.018892 BFGS: 9777 13:59:18 -121.892726 0.094959 BFGS: 9778 13:59:18 -122.059251 0.085207 BFGS: 9779 13:59:18 -122.438627 0.024123 BFGS: 9780 13:59:18 -122.352478 0.020765 BFGS: 9781 13:59:18 -121.901594 0.088916 BFGS: 9782 13:59:18 -122.267548 0.017124 BFGS: 9783 13:59:19 -122.208708 0.014624 BFGS: 9784 13:59:19 -121.863512 0.090694 BFGS: 9785 13:59:19 -122.160828 0.078928 BFGS: 9786 13:59:19 -122.634598 0.032609 BFGS: 9787 13:59:19 -122.495935 0.026675 BFGS: 9788 13:59:19 -122.021908 0.084497 BFGS: 9789 13:59:19 -122.381903 0.021831 BFGS: 9790 13:59:19 -122.307806 0.018701 BFGS: 9791 13:59:19 -121.865942 0.090576 BFGS: 9792 13:59:19 -122.231944 0.015516 BFGS: 9793 13:59:19 -122.178292 0.013255 BFGS: 9794 13:59:20 -121.864837 0.090616 BFGS: 9795 13:59:20 -122.138145 0.079860 BFGS: 9796 13:59:20 -122.610317 0.031512 BFGS: 9797 13:59:20 -122.476358 0.025823 BFGS: 9798 13:59:20 -122.005271 0.085099 BFGS: 9799 13:59:20 -122.366372 0.021174 BFGS: 9800 13:59:20 -122.294271 0.018135 BFGS: 9801 13:59:20 -121.865617 0.090573 BFGS: 9802 13:59:20 -122.222557 0.015124 BFGS: 9803 13:59:20 -122.171309 0.078545 BFGS: 9804 13:59:20 -122.214289 0.014777 BFGS: 9805 13:59:21 -122.207489 0.014492 BFGS: 9806 13:59:21 -121.862693 0.090683 BFGS: 9807 13:59:21 -122.159824 0.078999 BFGS: 9808 13:59:21 -122.631835 0.032423 BFGS: 9809 13:59:21 -122.494102 0.026574 BFGS: 9810 13:59:21 -122.023133 0.084389 BFGS: 9811 13:59:21 -122.380999 0.021791 BFGS: 9812 13:59:21 -122.307403 0.018688 BFGS: 9813 13:59:21 -121.865922 0.090558 BFGS: 9814 13:59:21 -122.231660 0.015507 BFGS: 9815 13:59:21 -122.178010 0.078279 BFGS: 9816 13:59:22 -122.222799 0.015134 BFGS: 9817 13:59:22 -122.215550 0.014830 BFGS: 9818 13:59:22 -121.863055 0.090677 BFGS: 9819 13:59:22 -122.165834 0.078762 BFGS: 9820 13:59:22 -122.638107 0.032695 BFGS: 9821 13:59:22 -122.499204 0.026791 BFGS: 9822 13:59:22 -122.028048 0.006984 BFGS: 9823 13:59:22 -121.862776 0.090689 BFGS: 9824 13:59:22 -122.016156 0.084670 BFGS: 9825 13:59:22 -122.487260 0.026284 BFGS: 9826 13:59:23 -122.375343 0.021551 BFGS: 9827 13:59:23 -121.905215 0.089022 BFGS: 9828 13:59:23 -122.283437 0.017681 BFGS: 9829 13:59:23 -122.220613 0.015042 BFGS: 9830 13:59:23 -121.863606 0.090650 BFGS: 9831 13:59:23 -122.169632 0.078612 BFGS: 9832 13:59:23 -122.641876 0.032854 BFGS: 9833 13:59:23 -122.502314 0.026923 BFGS: 9834 13:59:23 -122.031111 0.084079 BFGS: 9835 13:59:23 -122.387707 0.022074 BFGS: 9836 13:59:23 -122.313397 0.018940 BFGS: 9837 13:59:24 -121.866033 0.090554 BFGS: 9838 13:59:24 -122.235781 0.015680 BFGS: 9839 13:59:24 -122.181025 0.078160 BFGS: 9840 13:59:24 -122.226641 0.015295 BFGS: 9841 13:59:24 -122.219184 0.014982 BFGS: 9842 13:59:24 -121.863333 0.090661 BFGS: 9843 13:59:24 -122.168546 0.078654 BFGS: 9844 13:59:24 -122.640803 0.032809 BFGS: 9845 13:59:24 -122.501427 0.026885 BFGS: 9846 13:59:24 -122.030212 0.084115 BFGS: 9847 13:59:24 -122.386976 0.022043 BFGS: 9848 13:59:25 -122.312738 0.018912 BFGS: 9849 13:59:25 -121.866036 0.090554 BFGS: 9850 13:59:25 -122.235331 0.015661 BFGS: 9851 13:59:25 -122.180698 0.078173 BFGS: 9852 13:59:25 -122.226223 0.015278 BFGS: 9853 13:59:25 -122.218788 0.014966 BFGS: 9854 13:59:25 -121.863107 0.090672 BFGS: 9855 13:59:25 -122.168199 0.078655 BFGS: 9856 13:59:25 -122.640616 0.032804 BFGS: 9857 13:59:25 -122.501223 0.026878 BFGS: 9858 13:59:25 -122.029909 0.084128 BFGS: 9859 13:59:26 -122.386788 0.022035 BFGS: 9860 13:59:26 -122.312557 0.018904 BFGS: 9861 13:59:26 -121.866014 0.090556 BFGS: 9862 13:59:26 -122.235204 0.015656 BFGS: 9863 13:59:26 -122.180602 0.078177 BFGS: 9864 13:59:26 -122.226103 0.015273 BFGS: 9865 13:59:26 -122.218676 0.014961 BFGS: 9866 13:59:26 -121.863287 0.090665 BFGS: 9867 13:59:26 -122.168167 0.078670 BFGS: 9868 13:59:26 -122.640443 0.032794 BFGS: 9869 13:59:26 -122.501125 0.026873 BFGS: 9870 13:59:27 -122.029958 0.007063 BFGS: 9871 13:59:27 -121.862824 0.090687 BFGS: 9872 13:59:27 -122.017804 0.084605 BFGS: 9873 13:59:27 -122.488920 0.026354 BFGS: 9874 13:59:27 -122.376706 0.021609 BFGS: 9875 13:59:27 -121.906576 0.088968 BFGS: 9876 13:59:27 -122.284559 0.017728 BFGS: 9877 13:59:27 -122.221603 0.015083 BFGS: 9878 13:59:27 -121.863605 0.090650 BFGS: 9879 13:59:27 -122.170358 0.078583 BFGS: 9880 13:59:28 -122.642614 0.032885 BFGS: 9881 13:59:28 -122.502919 0.026948 BFGS: 9882 13:59:28 -122.031710 0.084055 BFGS: 9883 13:59:28 -122.388204 0.022095 BFGS: 9884 13:59:28 -122.313843 0.018959 BFGS: 9885 13:59:28 -121.866052 0.090554 BFGS: 9886 13:59:28 -122.236089 0.015693 BFGS: 9887 13:59:28 -122.181251 0.078151 BFGS: 9888 13:59:28 -122.226928 0.015307 BFGS: 9889 13:59:28 -122.219455 0.014994 BFGS: 9890 13:59:29 -121.863271 0.090666 BFGS: 9891 13:59:29 -122.168738 0.078647 BFGS: 9892 13:59:29 -122.641040 0.032820 BFGS: 9893 13:59:29 -122.501611 0.026893 BFGS: 9894 13:59:29 -122.030345 0.084111 BFGS: 9895 13:59:29 -122.387117 0.022049 BFGS: 9896 13:59:29 -122.312858 0.018917 BFGS: 9897 13:59:29 -121.866003 0.090556 BFGS: 9898 13:59:29 -122.235408 0.015664 BFGS: 9899 13:59:29 -122.180750 0.078171 BFGS: 9900 13:59:29 -122.226293 0.015281 BFGS: 9901 13:59:30 -122.218854 0.014968 BFGS: 9902 13:59:30 -121.863340 0.090662 BFGS: 9903 13:59:30 -122.168305 0.078664 BFGS: 9904 13:59:30 -122.640563 0.032799 BFGS: 9905 13:59:30 -122.501230 0.026877 BFGS: 9906 13:59:30 -122.030014 0.084123 BFGS: 9907 13:59:30 -122.386813 0.022036 BFGS: 9908 13:59:30 -122.312592 0.018906 BFGS: 9909 13:59:30 -121.866023 0.090555 BFGS: 9910 13:59:30 -122.235229 0.015657 BFGS: 9911 13:59:30 -122.180623 0.078176 BFGS: 9912 13:59:31 -122.226127 0.015274 BFGS: 9913 13:59:31 -122.218698 0.014962 BFGS: 9914 13:59:31 -121.863398 0.090661 BFGS: 9915 13:59:31 -122.168197 0.078668 BFGS: 9916 13:59:31 -122.640468 0.032795 BFGS: 9917 13:59:31 -122.501148 0.026874 BFGS: 9918 13:59:31 -122.029917 0.084127 BFGS: 9919 13:59:31 -122.386743 0.022033 BFGS: 9920 13:59:31 -122.312526 0.018903 BFGS: 9921 13:59:31 -121.866012 0.090556 BFGS: 9922 13:59:31 -122.235184 0.015655 BFGS: 9923 13:59:32 -122.180587 0.078177 BFGS: 9924 13:59:32 -122.226084 0.015272 BFGS: 9925 13:59:32 -122.218658 0.014960 BFGS: 9926 13:59:32 -121.863319 0.090664 BFGS: 9927 13:59:32 -122.168158 0.078670 BFGS: 9928 13:59:32 -122.640441 0.032794 BFGS: 9929 13:59:32 -122.501123 0.026873 BFGS: 9930 13:59:32 -122.029885 0.084128 BFGS: 9931 13:59:32 -122.386721 0.022032 BFGS: 9932 13:59:32 -122.312506 0.018902 BFGS: 9933 13:59:32 -121.866089 0.000263 BFGS: 9934 13:59:33 -121.859845 0.090800 BFGS: 9935 13:59:33 -121.866003 0.090559 BFGS: 9936 13:59:33 -122.335916 0.019891 BFGS: 9937 13:59:33 -122.251030 0.016321 BFGS: 9938 13:59:33 -121.864493 0.090619 BFGS: 9939 13:59:33 -122.191891 0.013838 BFGS: 9940 13:59:33 -122.148381 0.079453 BFGS: 9941 13:59:33 -122.185439 0.013569 BFGS: 9942 13:59:33 -122.179990 0.078201 BFGS: 9943 13:59:33 -122.184639 0.013535 BFGS: 9944 13:59:33 -122.183914 0.078046 BFGS: 9945 13:59:34 -122.184493 0.078023 BFGS: 9946 13:59:34 -122.656939 0.033497 BFGS: 9947 13:59:34 -122.514668 0.027446 BFGS: 9948 13:59:34 -122.043211 0.083606 BFGS: 9949 13:59:34 -122.397817 0.022501 BFGS: 9950 13:59:34 -122.322454 0.019322 BFGS: 9951 13:59:34 -121.866156 0.090550 BFGS: 9952 13:59:34 -122.241966 0.015940 BFGS: 9953 13:59:34 -122.185574 0.013574 BFGS: 9954 13:59:34 -121.862894 0.090680 BFGS: 9955 13:59:34 -122.143431 0.079649 BFGS: 9956 13:59:35 -122.615491 0.031730 BFGS: 9957 13:59:35 -122.480640 0.026005 BFGS: 9958 13:59:35 -122.009586 0.084927 BFGS: 9959 13:59:35 -122.369903 0.021323 BFGS: 9960 13:59:35 -122.297439 0.018268 BFGS: 9961 13:59:35 -121.865759 0.000248 BFGS: 9962 13:59:35 -121.859841 0.090801 BFGS: 9963 13:59:35 -121.865674 0.090572 BFGS: 9964 13:59:35 -122.335457 0.019867 BFGS: 9965 13:59:35 -122.250672 0.016306 BFGS: 9966 13:59:35 -121.864455 0.090620 BFGS: 9967 13:59:36 -122.191631 0.013827 BFGS: 9968 13:59:36 -122.148180 0.079461 BFGS: 9969 13:59:36 -122.185191 0.013558 BFGS: 9970 13:59:36 -122.179753 0.078211 BFGS: 9971 13:59:36 -122.184348 0.078029 BFGS: 9972 13:59:36 -122.657231 0.033521 BFGS: 9973 13:59:36 -122.514797 0.027454 BFGS: 9974 13:59:36 -122.043017 0.083621 BFGS: 9975 13:59:36 -122.397858 0.022502 BFGS: 9976 13:59:36 -122.322446 0.019321 BFGS: 9977 13:59:36 -121.866146 0.090553 BFGS: 9978 13:59:37 -122.241960 0.015939 BFGS: 9979 13:59:37 -122.185569 0.013574 BFGS: 9980 13:59:37 -121.862891 0.090680 BFGS: 9981 13:59:37 -122.143427 0.079649 BFGS: 9982 13:59:37 -122.615477 0.031729 BFGS: 9983 13:59:37 -122.480630 0.026004 BFGS: 9984 13:59:37 -122.009591 0.084927 BFGS: 9985 13:59:37 -122.369897 0.021323 BFGS: 9986 13:59:37 -122.297436 0.018268 BFGS: 9987 13:59:37 -121.865759 0.000248 BFGS: 9988 13:59:38 -121.859840 0.090801 BFGS: 9989 13:59:38 -121.865674 0.090572 BFGS: 9990 13:59:38 -122.335453 0.019867 BFGS: 9991 13:59:38 -122.250670 0.016305 BFGS: 9992 13:59:38 -121.864484 0.090619 BFGS: 9993 13:59:38 -122.191632 0.013827 BFGS: 9994 13:59:38 -122.148184 0.079461 BFGS: 9995 13:59:38 -122.185194 0.013558 BFGS: 9996 13:59:38 -122.179755 0.078211 BFGS: 9997 13:59:38 -122.184350 0.078029 BFGS: 9998 13:59:39 -122.657219 0.033520 BFGS: 9999 13:59:39 -122.514790 0.027454 BFGS: 10000 13:59:39 -122.043024 0.083620 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.147639954769594e-05 eV/Angstrom Maximum stress component: 0.001495953485456549 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.01852487e-01 6.77218153e-29 7.71790002e-01] [1.00000000e+00 7.01852487e-01 7.71790002e-01] [2.98147513e-01 2.98147513e-01 7.71790002e-01] [1.00000000e+00 2.98147513e-01 2.28209998e-01] [2.98147513e-01 8.34051768e-30 2.28209998e-01] [7.01852487e-01 7.01852487e-01 2.28209998e-01]] cellpar = Cell([[9.586903433613758, 4.177256886937855e-16, -2.124977664962866e-35], [-4.793451716806879, 8.302501917137775, -7.851737709638541e-35], [1.0167845632038485e-34, 1.415356328919794e-34, 9.015478024636142]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.14763995e-05 -7.89270914e-22 -1.37235342e-06] [ 1.07381998e-05 -1.85991076e-05 -1.37235342e-06] [ 1.07381998e-05 1.85991076e-05 -1.37235342e-06] [-1.07381998e-05 1.85991076e-05 1.37235342e-06] [ 2.14763995e-05 1.22880171e-21 1.37235342e-06] [-1.07381998e-05 -1.85991076e-05 1.37235342e-06]] stress = [ 1.49595349e-03 1.49595349e-03 1.49493746e-03 1.17877611e-25 -1.08708534e-38 -4.80440024e-20] energy per atom = -17.43471766033041 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0