element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tI24_141_h_c Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0231', '1.4227889', '0.53191384', '0.23345488'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0.28191384 0.35845488] [0. 0.25 0.125 ]] spacegroup = 141 cell = [[6.0231, 0, 0], [0, 6.0231, 0], [0, 0, 8.5696]] ========================================= Step Time Energy fmax BFGS: 0 17:10:04 -61.152904 4.137786 BFGS: 1 17:10:04 -62.841568 4.260792 BFGS: 2 17:10:04 -64.185626 4.172400 BFGS: 3 17:10:04 -65.493363 4.012845 BFGS: 4 17:10:04 -66.824354 3.837051 BFGS: 5 17:10:04 -68.180650 3.643885 BFGS: 6 17:10:04 -69.559199 3.531242 BFGS: 7 17:10:05 -70.885443 3.421926 BFGS: 8 17:10:05 -72.132018 3.298683 BFGS: 9 17:10:05 -73.303405 3.161577 BFGS: 10 17:10:05 -74.405206 3.010721 BFGS: 11 17:10:06 -75.443479 2.846234 BFGS: 12 17:10:06 -76.424562 2.668575 BFGS: 13 17:10:06 -77.356936 2.482533 BFGS: 14 17:10:06 -78.253159 2.298729 BFGS: 15 17:10:06 -79.119176 2.116926 BFGS: 16 17:10:06 -79.959868 1.936863 BFGS: 17 17:10:06 -80.780459 1.758285 BFGS: 18 17:10:07 -81.586400 1.580937 BFGS: 19 17:10:07 -82.385007 1.410077 BFGS: 20 17:10:07 -83.184561 1.231257 BFGS: 21 17:10:07 -83.973811 1.209646 BFGS: 22 17:10:07 -84.743202 1.173886 BFGS: 23 17:10:07 -85.486316 1.130114 BFGS: 24 17:10:07 -86.202984 1.087099 BFGS: 25 17:10:07 -86.892780 1.032789 BFGS: 26 17:10:07 -87.546618 0.960704 BFGS: 27 17:10:07 -88.150666 0.868289 BFGS: 28 17:10:07 -88.692027 0.765761 BFGS: 29 17:10:08 -89.149545 0.600306 BFGS: 30 17:10:08 -89.472062 0.649229 BFGS: 31 17:10:08 -89.643521 0.690648 BFGS: 32 17:10:08 -89.677475 0.734615 BFGS: 33 17:10:08 -89.700172 0.717710 BFGS: 34 17:10:08 -89.804578 0.647320 BFGS: 35 17:10:08 -89.900097 0.582163 BFGS: 36 17:10:08 -89.986817 0.522317 BFGS: 37 17:10:09 -90.065494 0.468574 BFGS: 38 17:10:09 -90.137216 0.421946 BFGS: 39 17:10:09 -90.203206 0.383432 BFGS: 40 17:10:09 -90.264895 0.354014 BFGS: 41 17:10:09 -90.323974 0.334657 BFGS: 42 17:10:09 -90.382407 0.326674 BFGS: 43 17:10:09 -90.442429 0.331773 BFGS: 44 17:10:09 -90.507090 0.350879 BFGS: 45 17:10:10 -90.579930 0.385633 BFGS: 46 17:10:10 -90.663843 0.423984 BFGS: 47 17:10:10 -90.754189 0.459467 BFGS: 48 17:10:10 -90.851234 0.498619 BFGS: 49 17:10:10 -90.957838 0.543696 BFGS: 50 17:10:10 -91.076037 0.594771 BFGS: 51 17:10:10 -91.207413 0.650992 BFGS: 52 17:10:10 -91.353150 0.711058 BFGS: 53 17:10:10 -91.510902 0.744326 BFGS: 54 17:10:10 -91.658792 0.756721 BFGS: 55 17:10:10 -91.800419 0.766887 BFGS: 56 17:10:10 -91.942216 0.780433 BFGS: 57 17:10:10 -92.088358 0.800876 BFGS: 58 17:10:10 -92.242533 0.830340 BFGS: 59 17:10:10 -92.408207 0.870140 BFGS: 60 17:10:10 -92.589015 0.922018 BFGS: 61 17:10:10 -92.789457 0.986755 BFGS: 62 17:10:10 -93.015463 1.076028 BFGS: 63 17:10:10 -93.276579 1.190362 BFGS: 64 17:10:10 -93.582879 1.329438 BFGS: 65 17:10:10 -93.944787 1.493364 BFGS: 66 17:10:10 -94.372991 1.681612 BFGS: 67 17:10:10 -94.878224 1.893574 BFGS: 68 17:10:10 -95.594037 3.131669 BFGS: 69 17:10:10 -96.599971 5.403083 BFGS: 70 17:10:10 -97.606024 5.846251 BFGS: 71 17:10:11 -100.281836 4.959956 BFGS: 72 17:10:11 -104.870449 5.497038 BFGS: 73 17:10:11 -109.975359 5.960884 BFGS: 74 17:10:11 -115.490590 6.350734 BFGS: 75 17:10:11 -121.208490 6.703005 BFGS: 76 17:10:11 -127.166642 6.951494 BFGS: 77 17:10:11 -133.307301 6.766239 BFGS: 78 17:10:11 -139.492045 6.579347 BFGS: 79 17:10:11 -145.475980 6.315588 BFGS: 80 17:10:11 -151.127127 5.959129 BFGS: 81 17:10:11 -156.415358 5.635713 BFGS: 82 17:10:11 -161.321083 5.339205 BFGS: 83 17:10:11 -163.204693 32.425223 BFGS: 84 17:10:11 -162.068137 7.889355 BFGS: 85 17:10:11 -163.013880 8.141618 BFGS: 86 17:10:11 -163.949365 8.363320 BFGS: 87 17:10:11 -164.877048 8.566532 BFGS: 88 17:10:12 -165.798519 8.758812 BFGS: 89 17:10:12 -166.714906 8.943848 BFGS: 90 17:10:12 -167.627196 9.120570 BFGS: 91 17:10:12 -168.536931 9.276512 BFGS: 92 17:10:12 -169.447083 9.360570 BFGS: 93 17:10:12 -170.365198 9.147928 BFGS: 94 17:10:12 -171.315965 7.416172 BFGS: 95 17:10:12 -172.067543 11.603534 BFGS: 96 17:10:12 -172.953395 13.017251 BFGS: 97 17:10:12 -173.837167 14.337985 BFGS: 98 17:10:12 -174.736045 13.047233 BFGS: 99 17:10:12 -175.317888 168.739053 BFGS: 100 17:10:12 -174.090944 9.758205 BFGS: 101 17:10:12 -176.574577 5.349821 BFGS: 102 17:10:13 -175.479329 6.511516 BFGS: 103 17:10:13 -175.770917 4.230680 BFGS: 104 17:10:13 -176.728267 49.620028 BFGS: 105 17:10:14 -177.531405 48.247822 BFGS: 106 17:10:14 -178.227382 29.867562 BFGS: 107 17:10:14 -178.625254 18.074995 BFGS: 108 17:10:14 -178.968993 13.648391 BFGS: 109 17:10:15 -179.307059 11.375647 BFGS: 110 17:10:15 -179.644798 9.968786 BFGS: 111 17:10:15 -179.983208 8.983455 BFGS: 112 17:10:15 -180.323758 8.307042 BFGS: 113 17:10:16 -180.667230 7.820911 BFGS: 114 17:10:16 -181.014061 7.453485 BFGS: 115 17:10:16 -181.364563 7.162612 BFGS: 116 17:10:17 -181.719003 6.922938 BFGS: 117 17:10:17 -182.077646 6.718671 BFGS: 118 17:10:17 -182.440763 6.539663 BFGS: 119 17:10:17 -182.808618 6.379228 BFGS: 120 17:10:17 -183.181458 6.232786 BFGS: 121 17:10:18 -183.559535 6.097143 BFGS: 122 17:10:18 -183.943101 5.969996 BFGS: 123 17:10:18 -184.332406 5.849663 BFGS: 124 17:10:18 -184.727689 5.734923 BFGS: 125 17:10:19 -185.129196 5.624871 BFGS: 126 17:10:19 -185.537167 5.518829 BFGS: 127 17:10:19 -185.951834 5.416280 BFGS: 128 17:10:19 -186.373432 5.316835 BFGS: 129 17:10:20 -186.802190 5.220206 BFGS: 130 17:10:20 -187.238333 5.126174 BFGS: 131 17:10:20 -187.682086 5.034578 BFGS: 132 17:10:20 -188.133665 4.945300 BFGS: 133 17:10:20 -188.593285 4.858257 BFGS: 134 17:10:21 -189.061156 4.773397 BFGS: 135 17:10:21 -189.537476 4.752339 BFGS: 136 17:10:21 -190.022440 4.796827 BFGS: 137 17:10:21 -190.516236 4.842250 BFGS: 138 17:10:21 -191.019041 4.888549 BFGS: 139 17:10:21 -191.531023 4.935663 BFGS: 140 17:10:21 -192.052338 4.983539 BFGS: 141 17:10:21 -192.583131 5.032120 BFGS: 142 17:10:21 -193.123537 5.081349 BFGS: 143 17:10:21 -193.673680 5.131164 BFGS: 144 17:10:21 -194.233670 5.181499 BFGS: 145 17:10:22 -194.803564 5.232078 BFGS: 146 17:10:22 -195.383298 5.282552 BFGS: 147 17:10:22 -195.972842 5.332790 BFGS: 148 17:10:22 -196.572163 5.382700 BFGS: 149 17:10:22 -197.181215 5.432113 BFGS: 150 17:10:22 -197.799931 5.480845 BFGS: 151 17:10:22 -198.428290 5.528802 BFGS: 152 17:10:22 -199.066293 5.575885 BFGS: 153 17:10:22 -199.713971 5.621987 BFGS: 154 17:10:22 -200.371396 5.667002 BFGS: 155 17:10:22 -201.038709 5.710821 BFGS: 156 17:10:22 -201.716129 5.753220 BFGS: 157 17:10:22 -202.404131 5.794008 BFGS: 158 17:10:22 -203.104001 5.833096 BFGS: 159 17:10:22 -203.802482 5.869577 BFGS: 160 17:10:23 -204.498587 5.903274 BFGS: 161 17:10:23 -205.191242 5.932249 BFGS: 162 17:10:23 -205.879057 5.953983 BFGS: 163 17:10:23 -206.560553 5.968325 BFGS: 164 17:10:23 -207.234242 5.975128 BFGS: 165 17:10:23 -207.898620 5.974183 BFGS: 166 17:10:23 -208.552174 5.965360 BFGS: 167 17:10:23 -209.193386 5.948552 BFGS: 168 17:10:23 -209.820734 5.923391 BFGS: 169 17:10:23 -210.432618 5.888595 BFGS: 170 17:10:23 -211.027390 5.843909 BFGS: 171 17:10:23 -211.603406 5.789220 BFGS: 172 17:10:23 -212.159029 5.724404 BFGS: 173 17:10:23 -212.692635 5.649372 BFGS: 174 17:10:23 -213.202626 5.564063 BFGS: 175 17:10:23 -213.687420 5.566722 BFGS: 176 17:10:23 -214.149524 5.667736 BFGS: 177 17:10:23 -214.594243 5.760439 BFGS: 178 17:10:24 -215.020308 5.856554 BFGS: 179 17:10:24 -215.426313 5.956102 BFGS: 180 17:10:24 -215.810832 6.059119 BFGS: 181 17:10:24 -216.172425 6.165636 BFGS: 182 17:10:24 -216.509631 6.275676 BFGS: 183 17:10:24 -216.822778 6.368960 BFGS: 184 17:10:24 -217.113282 6.462094 BFGS: 185 17:10:24 -217.379790 6.558385 BFGS: 186 17:10:24 -217.620899 6.658101 BFGS: 187 17:10:24 -217.835193 6.761534 BFGS: 188 17:10:24 -218.021258 6.869042 BFGS: 189 17:10:24 -218.177697 6.981337 BFGS: 190 17:10:24 -218.303192 7.098975 BFGS: 191 17:10:24 -218.396711 7.222607 BFGS: 192 17:10:24 -218.458071 7.353408 BFGS: 193 17:10:24 -218.488929 7.472497 BFGS: 194 17:10:24 -218.501867 7.515528 BFGS: 195 17:10:24 -218.541799 7.568399 BFGS: 196 17:10:24 -218.615235 7.545240 BFGS: 197 17:10:24 -218.709580 7.513642 BFGS: 198 17:10:24 -218.843466 7.488858 BFGS: 199 17:10:24 -219.030328 7.463951 BFGS: 200 17:10:25 -219.281466 7.421929 BFGS: 201 17:10:25 -219.617609 7.356405 BFGS: 202 17:10:25 -220.070078 7.256747 BFGS: 203 17:10:25 -220.697491 7.100957 BFGS: 204 17:10:25 -221.652177 6.820908 BFGS: 205 17:10:25 -221.054219 6.955054 BFGS: 206 17:10:25 -222.035915 6.770573 BFGS: 207 17:10:25 -222.766041 6.527703 BFGS: 208 17:10:25 -223.012533 6.387804 BFGS: 209 17:10:25 -223.275866 6.225626 BFGS: 210 17:10:25 -223.256300 6.241779 BFGS: 211 17:10:25 -223.364856 6.127334 BFGS: 212 17:10:25 -223.385963 6.041019 BFGS: 213 17:10:25 -223.439051 6.026830 BFGS: 214 17:10:25 -223.431159 6.023303 BFGS: 215 17:10:25 -223.449647 6.012401 BFGS: 216 17:10:25 -222.547119 6.635553 BFGS: 217 17:10:25 -223.161269 6.244439 BFGS: 218 17:10:25 -222.274896 6.559650 BFGS: 219 17:10:25 -223.306709 6.097163 BFGS: 220 17:10:25 -221.750770 6.955219 BFGS: 221 17:10:25 -223.067146 6.290730 BFGS: 222 17:10:25 -221.919426 6.730536 BFGS: 223 17:10:25 -223.284887 6.112150 BFGS: 224 17:10:25 -221.666337 6.952324 BFGS: 225 17:10:25 -223.056777 6.291653 BFGS: 226 17:10:25 -221.801681 6.795442 BFGS: 227 17:10:25 -223.272818 6.121969 BFGS: 228 17:10:25 -221.655786 6.940996 BFGS: 229 17:10:26 -223.059222 6.288825 BFGS: 230 17:10:26 -221.767432 6.816761 BFGS: 231 17:10:26 -223.268830 6.126273 BFGS: 232 17:10:26 -221.657685 6.934155 BFGS: 233 17:10:26 -223.062323 6.287052 BFGS: 234 17:10:26 -221.758174 6.823598 BFGS: 235 17:10:26 -223.268133 6.128180 BFGS: 236 17:10:26 -221.659901 6.930894 BFGS: 237 17:10:26 -223.064803 6.286173 BFGS: 238 17:10:26 -221.756156 6.825774 BFGS: 239 17:10:26 -223.268688 6.129115 BFGS: 240 17:10:26 -221.661500 6.929334 BFGS: 241 17:10:26 -223.066881 6.285735 BFGS: 242 17:10:26 -221.756404 6.826358 BFGS: 243 17:10:26 -223.269745 6.129633 BFGS: 244 17:10:26 -221.662802 6.928496 BFGS: 245 17:10:26 -223.068759 6.285501 BFGS: 246 17:10:26 -221.757408 6.826376 BFGS: 247 17:10:26 -223.271023 6.129956 BFGS: 248 17:10:26 -221.664024 6.927963 BFGS: 249 17:10:26 -223.070537 6.285365 BFGS: 250 17:10:26 -221.758668 6.826196 BFGS: 251 17:10:26 -223.272406 6.130179 BFGS: 252 17:10:26 -221.665252 6.927566 BFGS: 253 17:10:26 -223.072264 6.285277 BFGS: 254 17:10:26 -221.760010 6.825954 BFGS: 255 17:10:26 -223.273845 6.130345 BFGS: 256 17:10:26 -221.666512 6.927233 BFGS: 257 17:10:26 -223.073961 6.285216 BFGS: 258 17:10:26 -221.761375 6.825704 BFGS: 259 17:10:26 -223.275314 6.130478 BFGS: 260 17:10:26 -221.667809 6.926936 BFGS: 261 17:10:27 -223.075641 6.285167 BFGS: 262 17:10:27 -221.762744 6.825463 BFGS: 263 17:10:27 -223.276802 6.130588 BFGS: 264 17:10:27 -221.669138 6.926662 BFGS: 265 17:10:27 -223.077310 6.285126 BFGS: 266 17:10:27 -221.764114 6.825238 BFGS: 267 17:10:27 -223.278301 6.130683 BFGS: 268 17:10:27 -221.670494 6.926404 BFGS: 269 17:10:27 -223.078973 6.285087 BFGS: 270 17:10:27 -221.765484 6.825029 BFGS: 271 17:10:27 -223.279807 6.130767 BFGS: 272 17:10:27 -221.671873 6.926160 BFGS: 273 17:10:27 -223.080631 6.285049 BFGS: 274 17:10:27 -221.766856 6.824836 BFGS: 275 17:10:27 -223.281318 6.130843 BFGS: 276 17:10:27 -221.673269 6.925928 BFGS: 277 17:10:27 -223.082287 6.285010 BFGS: 278 17:10:27 -221.768232 6.824658 BFGS: 279 17:10:27 -223.282831 6.130912 BFGS: 280 17:10:27 -221.674680 6.925708 BFGS: 281 17:10:27 -223.083940 6.284969 BFGS: 282 17:10:27 -221.769613 6.824491 BFGS: 283 17:10:27 -223.284345 6.130976 BFGS: 284 17:10:27 -221.676102 6.925497 BFGS: 285 17:10:27 -223.085591 6.284927 BFGS: 286 17:10:27 -221.771000 6.824336 BFGS: 287 17:10:27 -223.285860 6.131036 BFGS: 288 17:10:27 -221.677535 6.925296 BFGS: 289 17:10:27 -223.087241 6.284883 BFGS: 290 17:10:27 -221.772393 6.824191 BFGS: 291 17:10:27 -223.287375 6.131092 BFGS: 292 17:10:27 -221.678976 6.925103 BFGS: 293 17:10:28 -223.088889 6.284836 BFGS: 294 17:10:28 -221.773792 6.824055 BFGS: 295 17:10:28 -223.288891 6.131145 BFGS: 296 17:10:28 -221.680424 6.924919 BFGS: 297 17:10:28 -223.090536 6.284788 BFGS: 298 17:10:28 -221.775198 6.823927 BFGS: 299 17:10:28 -223.290405 6.131195 BFGS: 300 17:10:28 -221.681878 6.924743 BFGS: 301 17:10:28 -223.092182 6.284737 BFGS: 302 17:10:28 -221.776609 6.823806 BFGS: 303 17:10:28 -223.291919 6.131242 BFGS: 304 17:10:28 -221.683338 6.924573 BFGS: 305 17:10:28 -223.093826 6.284685 BFGS: 306 17:10:28 -221.778026 6.823691 BFGS: 307 17:10:28 -223.293431 6.131286 BFGS: 308 17:10:28 -221.684803 6.924410 BFGS: 309 17:10:28 -223.095468 6.284630 BFGS: 310 17:10:28 -221.779449 6.823614 BFGS: 311 17:10:28 -223.294943 6.131329 BFGS: 312 17:10:28 -221.686277 6.924249 BFGS: 313 17:10:28 -223.097109 6.284574 BFGS: 314 17:10:28 -221.780871 6.824087 BFGS: 315 17:10:28 -223.296457 6.131381 BFGS: 316 17:10:28 -221.687838 6.924015 BFGS: 317 17:10:28 -223.098754 6.284509 BFGS: 318 17:10:28 -221.782210 6.824615 BFGS: 319 17:10:28 -223.297959 6.131443 BFGS: 320 17:10:28 -221.689437 6.923748 BFGS: 321 17:10:28 -223.100401 6.284437 BFGS: 322 17:10:28 -221.783507 6.825172 BFGS: 323 17:10:28 -223.299452 6.131509 BFGS: 324 17:10:29 -221.691055 6.923467 BFGS: 325 17:10:29 -223.102050 6.284360 BFGS: 326 17:10:29 -221.784783 6.825744 BFGS: 327 17:10:29 -223.300939 6.131982 BFGS: 328 17:10:29 -221.692575 6.923298 BFGS: 329 17:10:29 -223.103688 6.284312 BFGS: 330 17:10:29 -221.786143 6.826279 BFGS: 331 17:10:29 -223.302437 6.132597 BFGS: 332 17:10:29 -221.694041 6.923213 BFGS: 333 17:10:29 -223.105318 6.284286 BFGS: 334 17:10:29 -221.787588 6.826773 BFGS: 335 17:10:29 -223.303944 6.133203 BFGS: 336 17:10:29 -221.695492 6.923166 BFGS: 337 17:10:29 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6.189359 BFGS: 9894 17:13:56 -223.283207 6.825572 BFGS: 9895 17:13:56 -224.826041 6.129619 BFGS: 9896 17:13:56 -223.272565 6.847720 BFGS: 9897 17:13:56 -224.754060 6.189318 BFGS: 9898 17:13:56 -223.283529 6.825553 BFGS: 9899 17:13:56 -224.826392 6.129591 BFGS: 9900 17:13:56 -223.272900 6.847692 BFGS: 9901 17:13:56 -224.754430 6.189276 BFGS: 9902 17:13:56 -223.283852 6.825534 BFGS: 9903 17:13:56 -224.826742 6.129564 BFGS: 9904 17:13:56 -223.273234 6.847665 BFGS: 9905 17:13:56 -224.754800 6.189235 BFGS: 9906 17:13:56 -223.284174 6.825515 BFGS: 9907 17:13:56 -224.827092 6.129537 BFGS: 9908 17:13:56 -223.273569 6.847637 BFGS: 9909 17:13:56 -224.755170 6.189193 BFGS: 9910 17:13:56 -223.284496 6.825497 BFGS: 9911 17:13:56 -224.827442 6.129510 BFGS: 9912 17:13:56 -223.273903 6.847609 BFGS: 9913 17:13:56 -224.755540 6.189152 BFGS: 9914 17:13:56 -223.284818 6.825478 BFGS: 9915 17:13:56 -224.827792 6.129483 BFGS: 9916 17:13:56 -223.274238 6.847581 BFGS: 9917 17:13:56 -224.755910 6.189110 BFGS: 9918 17:13:56 -223.285140 6.825459 BFGS: 9919 17:13:56 -224.828141 6.129456 BFGS: 9920 17:13:56 -223.274572 6.847553 BFGS: 9921 17:13:56 -224.756279 6.189069 BFGS: 9922 17:13:56 -223.285462 6.825440 BFGS: 9923 17:13:56 -224.828491 6.129429 BFGS: 9924 17:13:56 -223.274906 6.847526 BFGS: 9925 17:13:56 -224.756649 6.189028 BFGS: 9926 17:13:56 -223.285784 6.825422 BFGS: 9927 17:13:56 -224.828841 6.129402 BFGS: 9928 17:13:56 -223.275240 6.847498 BFGS: 9929 17:13:56 -224.757018 6.188986 BFGS: 9930 17:13:56 -223.286106 6.825403 BFGS: 9931 17:13:56 -224.829190 6.129375 BFGS: 9932 17:13:56 -223.275574 6.847470 BFGS: 9933 17:13:56 -224.757388 6.188945 BFGS: 9934 17:13:56 -223.286427 6.825384 BFGS: 9935 17:13:56 -224.829539 6.129348 BFGS: 9936 17:13:56 -223.275908 6.847443 BFGS: 9937 17:13:56 -224.757757 6.188903 BFGS: 9938 17:13:56 -223.286749 6.825366 BFGS: 9939 17:13:56 -224.829889 6.129321 BFGS: 9940 17:13:56 -223.276241 6.847415 BFGS: 9941 17:13:56 -224.758126 6.188862 BFGS: 9942 17:13:56 -223.287070 6.825347 BFGS: 9943 17:13:56 -224.830238 6.129294 BFGS: 9944 17:13:56 -223.276575 6.847387 BFGS: 9945 17:13:56 -224.758495 6.188821 BFGS: 9946 17:13:56 -223.287391 6.825328 BFGS: 9947 17:13:56 -224.830587 6.129267 BFGS: 9948 17:13:56 -223.276908 6.847360 BFGS: 9949 17:13:56 -224.758863 6.188779 BFGS: 9950 17:13:56 -223.287712 6.825310 BFGS: 9951 17:13:56 -224.830936 6.129240 BFGS: 9952 17:13:56 -223.277241 6.847332 BFGS: 9953 17:13:56 -224.759232 6.188738 BFGS: 9954 17:13:56 -223.288033 6.825291 BFGS: 9955 17:13:56 -224.831285 6.129213 BFGS: 9956 17:13:56 -223.277575 6.847304 BFGS: 9957 17:13:56 -224.759601 6.188697 BFGS: 9958 17:13:56 -223.288354 6.825272 BFGS: 9959 17:13:56 -224.831633 6.129186 BFGS: 9960 17:13:56 -223.277908 6.847277 BFGS: 9961 17:13:56 -224.759969 6.188656 BFGS: 9962 17:13:56 -223.288675 6.825254 BFGS: 9963 17:13:56 -224.831982 6.129159 BFGS: 9964 17:13:56 -223.278240 6.847249 BFGS: 9965 17:13:56 -224.760337 6.188614 BFGS: 9966 17:13:56 -223.288996 6.825235 BFGS: 9967 17:13:56 -224.832330 6.129132 BFGS: 9968 17:13:56 -223.278573 6.847222 BFGS: 9969 17:13:56 -224.760706 6.188573 BFGS: 9970 17:13:56 -223.289316 6.825217 BFGS: 9971 17:13:56 -224.832679 6.129105 BFGS: 9972 17:13:56 -223.278906 6.847194 BFGS: 9973 17:13:56 -224.761074 6.188532 BFGS: 9974 17:13:56 -223.289637 6.825198 BFGS: 9975 17:13:56 -224.833027 6.129078 BFGS: 9976 17:13:56 -223.279238 6.847166 BFGS: 9977 17:13:56 -224.761442 6.188491 BFGS: 9978 17:13:56 -223.289957 6.825180 BFGS: 9979 17:13:56 -224.833375 6.129051 BFGS: 9980 17:13:56 -223.279571 6.847139 BFGS: 9981 17:13:56 -224.761809 6.188449 BFGS: 9982 17:13:56 -223.290277 6.825161 BFGS: 9983 17:13:56 -224.833723 6.129024 BFGS: 9984 17:13:56 -223.279903 6.847111 BFGS: 9985 17:13:56 -224.762177 6.188408 BFGS: 9986 17:13:56 -223.290598 6.825142 BFGS: 9987 17:13:56 -224.834071 6.128997 BFGS: 9988 17:13:56 -223.280235 6.847084 BFGS: 9989 17:13:56 -224.762545 6.188367 BFGS: 9990 17:13:56 -223.290918 6.825124 BFGS: 9991 17:13:56 -224.834419 6.128970 BFGS: 9992 17:13:56 -223.280568 6.847056 BFGS: 9993 17:13:56 -224.762912 6.188326 BFGS: 9994 17:13:56 -223.291237 6.825105 BFGS: 9995 17:13:56 -224.834767 6.128943 BFGS: 9996 17:13:56 -223.280899 6.847029 BFGS: 9997 17:13:56 -224.763280 6.188285 BFGS: 9998 17:13:56 -223.291557 6.825087 BFGS: 9999 17:13:56 -224.835115 6.128916 BFGS: 10000 17:13:56 -223.281231 6.847002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.066997812397468 eV/Angstrom Maximum stress component: 0.08925621658828053 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.58053892e-31 5.68928829e-03 5.05698323e-01] [5.00000000e-01 4.94310712e-01 5.69832310e-03] [9.94310712e-01 5.00000000e-01 7.55698323e-01] [5.05689288e-01 1.10596506e-16 2.55698323e-01] [5.00000000e-01 5.68928829e-03 2.44301677e-01] [1.45054212e-30 4.94310712e-01 7.44301677e-01] [5.05689288e-01 5.00000000e-01 9.94301677e-01] [9.94310712e-01 1.47462008e-16 4.94301677e-01] [5.68928829e-03 1.47462008e-16 4.94301677e-01] [4.94310712e-01 5.00000000e-01 9.94301677e-01] [4.94310712e-01 1.10596506e-16 2.55698323e-01] [5.68928829e-03 5.00000000e-01 7.55698323e-01] [5.00000000e-01 5.05689288e-01 5.69832310e-03] [0.00000000e+00 9.94310712e-01 5.05698323e-01] [8.07963896e-31 5.05689288e-01 7.44301677e-01] [5.00000000e-01 9.94310712e-01 2.44301677e-01] [3.48470294e-31 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.47462008e-16 8.75000000e-01] [2.50000000e-01 1.47462008e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[7.378875975285217, 7.219235447136925e-36, 6.487446934451823e-35], [-2.516900700482518e-36, 7.378875975285219, -1.8020897465732613e-16], [3.930553016588745e-38, -2.555584928460937e-16, 10.819667866560177]]) forces = [[-1.30970390e-29 -3.69711959e+00 -4.06699781e+00] [-2.18284017e-29 3.69711959e+00 -4.06699781e+00] [ 3.69711959e+00 9.60617132e-17 -4.06699781e+00] [-3.69711959e+00 9.60617132e-17 -4.06699781e+00] [ 2.32836284e-29 -3.69711959e+00 4.06699781e+00] [ 3.85635062e-29 3.69711959e+00 4.06699781e+00] [-3.69711959e+00 -9.60617132e-17 4.06699781e+00] [ 3.69711959e+00 -9.60617132e-17 4.06699781e+00] [-3.69711959e+00 -9.60617132e-17 4.06699781e+00] [ 3.69711959e+00 -9.60617132e-17 4.06699781e+00] [ 3.69711959e+00 9.60617132e-17 -4.06699781e+00] [-3.69711959e+00 9.60617132e-17 -4.06699781e+00] [-1.16418123e-29 -3.69711959e+00 -4.06699781e+00] [-2.68307435e-29 3.69711959e+00 -4.06699781e+00] [ 3.49254420e-29 -3.69711959e+00 4.06699781e+00] [-5.82090803e-30 3.69711959e+00 4.06699781e+00] [-2.91045339e-29 5.82090678e-30 1.70704260e-29] [ 1.74627203e-29 -1.00800052e-46 4.26760649e-30] [ 2.91045339e-30 -3.49254407e-29 4.26760649e-30] [-4.36568009e-30 4.07463475e-29 -1.06690162e-29] [-3.37764926e-65 9.89554153e-29 -6.40140974e-30] [ 4.36568009e-30 9.31345085e-29 4.26760649e-30] [ 2.32836271e-29 4.36568009e-30 1.06690162e-29] [-2.91045339e-30 -2.01600104e-46 8.53521299e-30]] stress = [-6.14646314e-02 -6.14646314e-02 8.92562166e-02 -2.16017208e-17 9.20436859e-40 -2.48045450e-54] energy per atom = -9.303384639288174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0