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_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_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 09:27:49 3.029325 1.1028 BFGS: 1 09:27:49 2.986075 1.0717 BFGS: 2 09:27:49 2.847340 0.9718 BFGS: 3 09:27:49 2.709960 0.8655 BFGS: 4 09:27:49 2.476017 0.8550 BFGS: 5 09:27:49 2.085434 1.1537 BFGS: 6 09:27:49 1.619487 1.3854 BFGS: 7 09:27:49 1.087579 1.5575 BFGS: 8 09:27:49 0.502959 1.6740 BFGS: 9 09:27:49 -0.120193 1.7415 BFGS: 10 09:27:49 -0.784484 1.8545 BFGS: 11 09:27:49 -1.550408 2.0560 BFGS: 12 09:27:49 -2.288703 2.3629 BFGS: 13 09:27:49 -2.997182 2.6055 BFGS: 14 09:27:49 -3.684010 2.8145 BFGS: 15 09:27:49 -4.407371 3.0044 BFGS: 16 09:27:49 -5.134975 3.2507 BFGS: 17 09:27:49 -5.686856 3.3230 BFGS: 18 09:27:49 -6.194675 3.3521 BFGS: 19 09:27:49 -6.703876 3.3676 BFGS: 20 09:27:49 -7.217332 3.3465 BFGS: 21 09:27:49 -7.743346 3.2978 BFGS: 22 09:27:49 -8.275544 3.2308 BFGS: 23 09:27:49 -8.792944 3.1356 BFGS: 24 09:27:49 -9.297624 3.0151 BFGS: 25 09:27:49 -9.784499 2.8707 BFGS: 26 09:27:49 -10.250267 2.6989 BFGS: 27 09:27:49 -10.700088 2.4813 BFGS: 28 09:27:49 -11.154941 2.2397 BFGS: 29 09:27:49 -11.581921 1.9603 BFGS: 30 09:27:49 -12.005817 1.9002 BFGS: 31 09:27:49 -12.287427 1.9179 BFGS: 32 09:27:49 -12.519750 1.9266 BFGS: 33 09:27:49 -12.726735 1.9125 BFGS: 34 09:27:49 -12.932555 1.8895 BFGS: 35 09:27:49 -13.141790 1.8545 BFGS: 36 09:27:49 -13.381755 2.2323 BFGS: 37 09:27:49 -13.857811 2.7405 BFGS: 38 09:27:49 -14.612817 3.2204 BFGS: 39 09:27:49 -15.263145 3.5454 BFGS: 40 09:27:49 -15.841538 3.7425 BFGS: 41 09:27:49 -16.373426 3.8660 BFGS: 42 09:27:49 -16.877542 3.9402 BFGS: 43 09:27:49 -17.381970 3.9763 BFGS: 44 09:27:49 -17.923071 3.9872 BFGS: 45 09:27:49 -18.547261 4.0064 BFGS: 46 09:27:49 -19.265037 4.1328 BFGS: 47 09:27:49 -20.042535 4.0056 BFGS: 48 09:27:49 -21.926558 4.3124 BFGS: 49 09:27:49 -23.618603 8.2295 BFGS: 50 09:27:49 -25.351621 8.4212 BFGS: 51 09:27:49 -27.166743 8.5288 BFGS: 52 09:27:49 -29.139376 8.6581 BFGS: 53 09:27:49 -31.416319 8.8633 BFGS: 54 09:27:49 -33.314141 8.9739 BFGS: 55 09:27:49 -35.050125 8.9035 BFGS: 56 09:27:49 -36.710801 8.9455 BFGS: 57 09:27:49 -38.336988 9.1521 BFGS: 58 09:27:49 -39.951249 9.8431 BFGS: 59 09:27:49 -41.572430 11.1691 BFGS: 60 09:27:49 -43.233972 12.4774 BFGS: 61 09:27:49 -45.012919 13.7777 BFGS: 62 09:27:49 -47.036734 15.0992 BFGS: 63 09:27:49 -49.339558 16.4525 BFGS: 64 09:27:49 -52.141056 17.6242 BFGS: 65 09:27:49 -54.916179 18.5488 BFGS: 66 09:27:49 -57.619789 19.1476 BFGS: 67 09:27:49 -60.219069 19.4041 BFGS: 68 09:27:49 -62.635954 19.3489 BFGS: 69 09:27:49 -64.908115 19.0560 BFGS: 70 09:27:49 -67.115522 18.6190 BFGS: 71 09:27:49 -69.314048 18.0666 BFGS: 72 09:27:49 -71.541750 17.3764 BFGS: 73 09:27:49 -73.729629 16.5389 BFGS: 74 09:27:49 -75.866762 15.5358 BFGS: 75 09:27:49 -77.937509 14.3494 BFGS: 76 09:27:49 -79.983572 12.7690 BFGS: 77 09:27:49 -79.998427 10.8716 BFGS: 78 09:27:49 -81.005952 14.3421 BFGS: 79 09:27:49 -81.174425 12.8955 BFGS: 80 09:27:49 -82.101786 16.4643 BFGS: 81 09:27:49 -82.526967 18.6394 BFGS: 82 09:27:49 -83.513062 21.7855 BFGS: 83 09:27:49 -83.555119 22.2087 BFGS: 84 09:27:49 -84.356064 25.3996 BFGS: 85 09:27:49 -84.943464 28.4391 BFGS: 86 09:27:49 -85.933445 32.0354 BFGS: 87 09:27:49 -87.297861 36.8703 BFGS: 88 09:27:49 -88.182122 40.4546 BFGS: 89 09:27:49 -89.099941 43.5927 BFGS: 90 09:27:49 -90.008760 46.1108 BFGS: 91 09:27:49 -90.884088 47.9246 BFGS: 92 09:27:49 -91.718169 49.0149 BFGS: 93 09:27:49 -92.517804 49.3812 BFGS: 94 09:27:49 -93.295198 48.9647 BFGS: 95 09:27:50 -94.092299 47.6086 BFGS: 96 09:27:50 -94.953748 45.0341 BFGS: 97 09:27:50 -95.935306 40.7508 BFGS: 98 09:27:50 -96.984784 37.3319 BFGS: 99 09:27:50 -98.241818 39.6424 BFGS: 100 09:27:50 -99.828527 36.3549 BFGS: 101 09:27:50 -101.028152 91.1950 BFGS: 102 09:27:50 -101.577878 14.9452 BFGS: 103 09:27:50 -101.816416 17.2150 BFGS: 104 09:27:50 -102.134012 32.9976 BFGS: 105 09:27:50 -102.211883 26.9145 BFGS: 106 09:27:50 -102.408366 23.3459 BFGS: 107 09:27:50 -102.667054 24.1561 BFGS: 108 09:27:50 -102.939775 22.7509 BFGS: 109 09:27:50 -103.225123 19.3983 BFGS: 110 09:27:50 -103.568393 14.8836 BFGS: 111 09:27:50 -104.012765 15.4762 BFGS: 112 09:27:50 -104.359013 16.8500 BFGS: 113 09:27:50 -104.492212 18.4230 BFGS: 114 09:27:50 -104.538608 18.5338 BFGS: 115 09:27:50 -104.564663 18.6101 BFGS: 116 09:27:50 -104.624531 18.7696 BFGS: 117 09:27:50 -104.771662 19.1110 BFGS: 118 09:27:50 -105.189198 19.5910 BFGS: 119 09:27:50 -105.878276 25.6739 BFGS: 120 09:27:50 -103.155317 353.7343 BFGS: 121 09:27:50 -106.998777 49.0649 BFGS: 122 09:27:50 -107.103234 50.9969 BFGS: 123 09:27:50 -108.479828 29.0612 BFGS: 124 09:27:50 -108.934649 29.0938 BFGS: 125 09:27:50 -109.216355 7.8511 BFGS: 126 09:27:50 -109.247848 8.8375 BFGS: 127 09:27:50 -109.263332 8.7727 BFGS: 128 09:27:50 -109.275720 8.0235 BFGS: 129 09:27:50 -109.300722 12.9710 BFGS: 130 09:27:50 -109.341095 12.5152 BFGS: 131 09:27:50 -107.437669 12.6761 BFGS: 132 09:27:50 -109.031899 24.1079 BFGS: 133 09:27:50 -108.286006 13.1390 BFGS: 134 09:27:50 -109.328504 69.8557 BFGS: 135 09:27:50 -107.164481 14.2306 BFGS: 136 09:27:50 -108.696791 44.0930 BFGS: 137 09:27:50 -109.149821 102.0295 BFGS: 138 09:27:50 -107.923989 19.0075 BFGS: 139 09:27:50 -108.808296 55.7906 BFGS: 140 09:27:50 -108.657956 34.2041 BFGS: 141 09:27:50 -108.950301 645.7890 BFGS: 142 09:27:50 -109.262752 64.6341 BFGS: 143 09:27:50 -108.061626 71.4059 BFGS: 144 09:27:50 -108.106483 74.3421 BFGS: 145 09:27:50 -105.421902 221.0791 BFGS: 146 09:27:50 -108.903554 49.9597 BFGS: 147 09:27:50 -109.358072 23.4756 BFGS: 148 09:27:50 -109.418111 8.4551 BFGS: 149 09:27:50 -109.431511 8.9315 BFGS: 150 09:27:50 -109.451043 8.6205 BFGS: 151 09:27:50 -109.467113 8.4198 BFGS: 152 09:27:50 -109.473907 7.4943 BFGS: 153 09:27:50 -109.251482 227.8949 BFGS: 154 09:27:50 -109.495444 7.2282 BFGS: 155 09:27:50 -109.511587 8.2338 BFGS: 156 09:27:50 -109.435079 62.7766 BFGS: 157 09:27:50 -109.539803 57.3532 BFGS: 158 09:27:50 -104.390167 1066.0411 BFGS: 159 09:27:50 -105.211661 490.7735 BFGS: 160 09:27:50 -105.832161 319.6074 BFGS: 161 09:27:50 -104.559687 416.0370 BFGS: 162 09:27:50 -109.307311 76.7828 BFGS: 163 09:27:50 -109.447655 31.4767 BFGS: 164 09:27:50 -109.474540 7.4782 BFGS: 165 09:27:50 -109.478002 7.8526 BFGS: 166 09:27:50 -109.508660 9.6418 BFGS: 167 09:27:50 -109.530121 10.6183 BFGS: 168 09:27:50 -109.531216 9.7007 BFGS: 169 09:27:50 -109.532719 11.2132 BFGS: 170 09:27:50 -109.534558 8.2595 BFGS: 171 09:27:50 -109.534925 7.8707 BFGS: 172 09:27:50 -109.536318 7.0036 BFGS: 173 09:27:50 -109.538701 7.3243 BFGS: 174 09:27:50 -109.124859 313.1770 BFGS: 175 09:27:50 -109.350516 26.7992 BFGS: 176 09:27:50 -109.370243 25.9932 BFGS: 177 09:27:50 -107.855053 136.4521 BFGS: 178 09:27:50 -108.321752 25.0822 BFGS: 179 09:27:50 -108.681180 25.6184 BFGS: 180 09:27:50 -108.904403 27.2000 BFGS: 181 09:27:50 -109.089717 28.0447 BFGS: 182 09:27:50 -106.617431 763.1468 BFGS: 183 09:27:50 -109.191602 26.1774 BFGS: 184 09:27:50 -109.242414 27.8761 BFGS: 185 09:27:50 -109.406607 27.7159 BFGS: 186 09:27:50 -109.464300 17.6163 BFGS: 187 09:27:50 -109.487710 11.5564 BFGS: 188 09:27:50 -109.494274 7.6822 BFGS: 189 09:27:50 -109.496395 7.4294 BFGS: 190 09:27:50 -109.503028 7.2688 BFGS: 191 09:27:50 -109.518602 7.1485 BFGS: 192 09:27:50 -109.605167 17.6023 BFGS: 193 09:27:50 -109.277089 8.6157 BFGS: 194 09:27:50 -109.573467 12.3044 BFGS: 195 09:27:50 -109.376658 8.5864 BFGS: 196 09:27:50 -109.581012 14.0161 BFGS: 197 09:27:50 -109.095414 8.6064 BFGS: 198 09:27:50 -109.556268 8.8125 BFGS: 199 09:27:50 -109.148363 8.4717 BFGS: 200 09:27:50 -109.539516 10.2871 BFGS: 201 09:27:50 -108.979544 8.7422 BFGS: 202 09:27:50 -109.527223 8.3340 BFGS: 203 09:27:50 -108.935754 8.7023 BFGS: 204 09:27:50 -109.494306 9.0242 BFGS: 205 09:27:50 -108.802326 9.0496 BFGS: 206 09:27:50 -109.492962 8.0933 BFGS: 207 09:27:50 -108.690836 9.1060 BFGS: 208 09:27:50 -109.444174 8.4674 BFGS: 209 09:27:50 -108.567084 9.4970 BFGS: 210 09:27:50 -109.453808 7.9603 BFGS: 211 09:27:50 -108.385443 9.6562 BFGS: 212 09:27:50 -109.387450 8.2251 BFGS: 213 09:27:50 -108.260712 10.0808 BFGS: 214 09:27:50 -109.409355 7.9045 BFGS: 215 09:27:50 -107.990190 10.3587 BFGS: 216 09:27:50 -109.322599 8.1513 BFGS: 217 09:27:50 -107.861944 10.8089 BFGS: 218 09:27:50 -109.359199 7.9075 BFGS: 219 09:27:50 -107.728710 10.8305 BFGS: 220 09:27:50 -109.291190 8.1445 BFGS: 221 09:27:50 -107.683135 11.1296 BFGS: 222 09:27:50 -109.335352 7.9123 BFGS: 223 09:27:50 -107.662290 10.9826 BFGS: 224 09:27:50 -109.286005 8.1387 BFGS: 225 09:27:50 -107.713262 11.0846 BFGS: 226 09:27:50 -109.335251 7.8995 BFGS: 227 09:27:50 -107.674198 10.9995 BFGS: 228 09:27:50 -109.286376 8.1368 BFGS: 229 09:27:50 -107.727462 11.0623 BFGS: 230 09:27:50 -109.332395 7.9038 BFGS: 231 09:27:50 -107.686018 11.0070 BFGS: 232 09:27:51 -109.288543 8.1374 BFGS: 233 09:27:51 -107.734269 11.0504 BFGS: 234 09:27:51 -109.329006 7.9177 BFGS: 235 09:27:51 -107.695881 11.0111 BFGS: 236 09:27:51 -109.291066 8.1410 BFGS: 237 09:27:51 -107.737456 11.0438 BFGS: 238 09:27:51 -109.325823 7.9377 BFGS: 239 09:27:51 -107.703617 11.0141 BFGS: 240 09:27:51 -109.293432 8.1479 BFGS: 241 09:27:51 -107.738788 11.0403 BFGS: 242 09:27:51 -109.323048 7.9619 BFGS: 243 09:27:51 -107.709536 11.0168 BFGS: 244 09:27:51 -109.295486 8.1580 BFGS: 245 09:27:51 -107.739141 11.0386 BFGS: 246 09:27:51 -109.320695 7.9893 BFGS: 247 09:27:51 -107.714022 11.0198 BFGS: 248 09:27:51 -109.297207 8.1714 BFGS: 249 09:27:51 -107.738968 11.0384 BFGS: 250 09:27:51 -109.318718 8.0192 BFGS: 251 09:27:51 -107.717412 11.0229 BFGS: 252 09:27:51 -109.298623 8.1877 BFGS: 253 09:27:51 -107.738519 11.0391 BFGS: 254 09:27:51 -109.317057 8.0512 BFGS: 255 09:27:51 -107.719971 11.0263 BFGS: 256 09:27:51 -109.299774 8.2070 BFGS: 257 09:27:51 -107.737931 11.0407 BFGS: 258 09:27:51 -109.315656 8.0850 BFGS: 259 09:27:51 -107.721900 11.0299 BFGS: 260 09:27:51 -109.300699 8.2290 BFGS: 261 09:27:51 -107.737280 11.0430 BFGS: 262 09:27:51 -109.314467 8.1204 BFGS: 263 09:27:51 -107.723347 11.0338 BFGS: 264 09:27:51 -109.301433 8.2535 BFGS: 265 09:27:51 -107.736612 11.0458 BFGS: 266 09:27:51 -109.313451 8.1572 BFGS: 267 09:27:51 -107.724422 11.0378 BFGS: 268 09:27:51 -109.302007 8.2804 BFGS: 269 09:27:51 -107.735948 11.0492 BFGS: 270 09:27:51 -109.312575 8.1955 BFGS: 271 09:27:51 -107.725205 11.0421 BFGS: 272 09:27:51 -109.302447 8.3097 BFGS: 273 09:27:51 -107.735301 11.0529 BFGS: 274 09:27:51 -109.311814 8.2351 BFGS: 275 09:27:51 -107.725757 11.0466 BFGS: 276 09:27:51 -109.302773 8.3412 BFGS: 277 09:27:51 -107.734675 11.0570 BFGS: 278 09:27:51 -109.311147 8.2761 BFGS: 279 09:27:51 -107.726122 11.0513 BFGS: 280 09:27:51 -109.303002 8.3748 BFGS: 281 09:27:51 -107.734069 11.0615 BFGS: 282 09:27:51 -109.310555 8.3183 BFGS: 283 09:27:51 -107.726335 11.0561 BFGS: 284 09:27:51 -109.303149 8.4104 BFGS: 285 09:27:51 -107.733482 11.0663 BFGS: 286 09:27:51 -109.310025 8.3619 BFGS: 287 09:27:51 -107.726422 11.0611 BFGS: 288 09:27:51 -109.303227 8.4481 BFGS: 289 09:27:51 -107.732911 11.0713 BFGS: 290 09:27:51 -109.309545 8.4068 BFGS: 291 09:27:51 -107.726403 11.0664 BFGS: 292 09:27:51 -109.303244 8.4877 BFGS: 293 09:27:51 -107.732351 11.0766 BFGS: 294 09:27:51 -109.309106 8.4531 BFGS: 295 09:27:51 -107.726295 11.0718 BFGS: 296 09:27:51 -109.303209 8.5293 BFGS: 297 09:27:51 -107.731800 11.0822 BFGS: 298 09:27:51 -109.308698 8.5008 BFGS: 299 09:27:51 -107.726110 11.0774 BFGS: 300 09:27:51 -109.303129 8.5728 BFGS: 301 09:27:51 -107.731253 11.0880 BFGS: 302 09:27:51 -109.308316 8.5499 BFGS: 303 09:27:51 -107.725857 11.0831 BFGS: 304 09:27:51 -109.303009 8.6181 BFGS: 305 09:27:51 -107.730707 11.0940 BFGS: 306 09:27:51 -109.307954 8.6005 BFGS: 307 09:27:51 -107.725546 11.0891 BFGS: 308 09:27:51 -109.302853 8.6655 BFGS: 309 09:27:51 -107.730160 11.1002 BFGS: 310 09:27:51 -109.307607 8.6526 BFGS: 311 09:27:51 -107.725180 11.0952 BFGS: 312 09:27:51 -109.302666 8.7147 BFGS: 313 09:27:51 -107.729608 11.1067 BFGS: 314 09:27:51 -109.307270 8.7064 BFGS: 315 09:27:51 -107.724767 11.1016 BFGS: 316 09:27:51 -109.302450 8.7659 BFGS: 317 09:27:51 -107.729048 11.1134 BFGS: 318 09:27:51 -109.306942 8.7617 BFGS: 319 09:27:51 -107.724310 11.1081 BFGS: 320 09:27:51 -109.302208 8.8190 BFGS: 321 09:27:51 -107.728480 11.1202 BFGS: 322 09:27:51 -109.306617 8.8188 BFGS: 323 09:27:51 -107.723811 11.1149 BFGS: 324 09:27:51 -109.301941 8.8742 BFGS: 325 09:27:51 -107.727900 11.1273 BFGS: 326 09:27:51 -109.306296 8.8776 BFGS: 327 09:27:51 -107.723274 11.1218 BFGS: 328 09:27:51 -109.301651 8.9313 BFGS: 329 09:27:51 -107.727308 11.1346 BFGS: 330 09:27:51 -109.305974 8.9383 BFGS: 331 09:27:51 -107.722700 11.1290 BFGS: 332 09:27:51 -109.301340 8.9905 BFGS: 333 09:27:51 -107.726701 11.1421 BFGS: 334 09:27:51 -109.305650 9.0008 BFGS: 335 09:27:51 -107.722091 11.1363 BFGS: 336 09:27:51 -109.301007 9.0518 BFGS: 337 09:27:51 -107.726078 11.1499 BFGS: 338 09:27:51 -109.305322 9.0653 BFGS: 339 09:27:51 -107.721448 11.1439 BFGS: 340 09:27:51 -109.300654 9.1153 BFGS: 341 09:27:51 -107.725439 11.1578 BFGS: 342 09:27:51 -109.304990 9.1318 BFGS: 343 09:27:51 -107.720772 11.1516 BFGS: 344 09:27:51 -109.300280 9.1809 BFGS: 345 09:27:51 -107.724781 11.1660 BFGS: 346 09:27:51 -109.304651 9.2004 BFGS: 347 09:27:51 -107.720063 11.1596 BFGS: 348 09:27:51 -109.299887 9.2488 BFGS: 349 09:27:51 -107.724104 11.1744 BFGS: 350 09:27:51 -109.304304 9.2711 BFGS: 351 09:27:51 -107.719322 11.1679 BFGS: 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-107.721381 11.1998 BFGS: 2676 09:28:03 -109.300031 9.5562 BFGS: 2677 09:28:03 -107.721794 11.1980 BFGS: 2678 09:28:03 -109.300289 9.5229 BFGS: 2679 09:28:03 -107.721341 11.2003 BFGS: 2680 09:28:03 -109.300008 9.5603 BFGS: 2681 09:28:03 -107.721751 11.1985 BFGS: 2682 09:28:03 -109.300263 9.5273 BFGS: 2683 09:28:03 -107.721301 11.2008 BFGS: 2684 09:28:03 -109.299986 9.5645 BFGS: 2685 09:28:03 -107.721707 11.1990 BFGS: 2686 09:28:03 -109.300237 9.5317 BFGS: 2687 09:28:03 -107.721260 11.2013 BFGS: 2688 09:28:03 -109.299963 9.5687 BFGS: 2689 09:28:03 -107.721663 11.1995 BFGS: 2690 09:28:03 -109.300212 9.5361 BFGS: 2691 09:28:03 -107.721220 11.2018 BFGS: 2692 09:28:03 -109.299940 9.5728 BFGS: 2693 09:28:03 -107.721619 11.2000 BFGS: 2694 09:28:03 -109.300186 9.5405 BFGS: 2695 09:28:03 -107.721180 11.2023 BFGS: 2696 09:28:03 -109.299917 9.5770 BFGS: 2697 09:28:03 -107.721575 11.2005 BFGS: 2698 09:28:03 -109.300160 9.5449 BFGS: 2699 09:28:03 -107.721139 11.2028 BFGS: 2700 09:28:03 -109.299894 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-108.937703 30.4508 BFGS: 9831 09:28:49 -107.487441 14.0500 BFGS: 9832 09:28:49 -109.088773 36.5496 BFGS: 9833 09:28:49 -107.306659 13.9399 BFGS: 9834 09:28:49 -108.936775 30.4438 BFGS: 9835 09:28:49 -107.487890 14.0532 BFGS: 9836 09:28:49 -109.089035 36.5966 BFGS: 9837 09:28:49 -107.305680 13.9418 BFGS: 9838 09:28:49 -108.935841 30.4365 BFGS: 9839 09:28:49 -107.488346 14.0563 BFGS: 9840 09:28:49 -109.089301 36.6439 BFGS: 9841 09:28:49 -107.304696 13.9436 BFGS: 9842 09:28:49 -108.934901 30.4289 BFGS: 9843 09:28:49 -107.488810 14.0595 BFGS: 9844 09:28:49 -109.089574 36.6915 BFGS: 9845 09:28:49 -107.303705 13.9454 BFGS: 9846 09:28:49 -108.933955 30.4212 BFGS: 9847 09:28:49 -107.489282 14.0626 BFGS: 9848 09:28:49 -109.089852 36.7395 BFGS: 9849 09:28:49 -107.302709 13.9473 BFGS: 9850 09:28:49 -108.933002 30.4131 BFGS: 9851 09:28:49 -107.489762 14.0658 BFGS: 9852 09:28:49 -109.090135 36.7878 BFGS: 9853 09:28:49 -107.301706 13.9491 BFGS: 9854 09:28:49 -108.932044 30.4048 BFGS: 9855 09:28:49 -107.490250 14.0690 BFGS: 9856 09:28:49 -109.090424 36.8365 BFGS: 9857 09:28:49 -107.300697 13.9509 BFGS: 9858 09:28:49 -108.931079 30.3963 BFGS: 9859 09:28:49 -107.490747 14.0722 BFGS: 9860 09:28:49 -109.090719 36.8855 BFGS: 9861 09:28:49 -107.299682 13.9527 BFGS: 9862 09:28:49 -108.930108 30.3875 BFGS: 9863 09:28:49 -107.491251 14.0754 BFGS: 9864 09:28:49 -109.091019 36.9348 BFGS: 9865 09:28:49 -107.298660 13.9545 BFGS: 9866 09:28:49 -108.929130 30.3785 BFGS: 9867 09:28:49 -107.491764 14.0786 BFGS: 9868 09:28:49 -109.091326 36.9845 BFGS: 9869 09:28:49 -107.297632 13.9563 BFGS: 9870 09:28:49 -108.928146 30.3692 BFGS: 9871 09:28:49 -107.492286 14.0818 BFGS: 9872 09:28:49 -109.091638 37.0346 BFGS: 9873 09:28:49 -107.296597 13.9581 BFGS: 9874 09:28:49 -108.927155 30.3596 BFGS: 9875 09:28:49 -107.492816 14.0851 BFGS: 9876 09:28:49 -109.091957 37.0851 BFGS: 9877 09:28:49 -107.295556 13.9598 BFGS: 9878 09:28:49 -108.926158 30.3497 BFGS: 9879 09:28:49 -107.493355 14.0883 BFGS: 9880 09:28:49 -109.092281 37.1359 BFGS: 9881 09:28:49 -107.294508 13.9616 BFGS: 9882 09:28:49 -108.925154 30.3396 BFGS: 9883 09:28:49 -107.493903 14.0916 BFGS: 9884 09:28:49 -109.092612 37.1871 BFGS: 9885 09:28:49 -107.293453 13.9634 BFGS: 9886 09:28:49 -108.924142 30.3292 BFGS: 9887 09:28:49 -107.494460 14.0949 BFGS: 9888 09:28:49 -109.092949 37.2387 BFGS: 9889 09:28:49 -107.292391 13.9651 BFGS: 9890 09:28:49 -108.923124 30.3186 BFGS: 9891 09:28:49 -107.495027 14.0981 BFGS: 9892 09:28:49 -109.093292 37.2907 BFGS: 9893 09:28:49 -107.291323 13.9669 BFGS: 9894 09:28:49 -108.922099 30.3076 BFGS: 9895 09:28:49 -107.495602 14.1014 BFGS: 9896 09:28:49 -109.093642 37.3431 BFGS: 9897 09:28:49 -107.290247 13.9686 BFGS: 9898 09:28:49 -108.921066 30.2964 BFGS: 9899 09:28:49 -107.496187 14.1048 BFGS: 9900 09:28:49 -109.093998 37.3960 BFGS: 9901 09:28:49 -107.289164 13.9704 BFGS: 9902 09:28:49 -108.920026 30.2848 BFGS: 9903 09:28:49 -107.496782 14.1081 BFGS: 9904 09:28:49 -109.094361 37.4492 BFGS: 9905 09:28:49 -107.288074 13.9721 BFGS: 9906 09:28:49 -108.918979 30.2730 BFGS: 9907 09:28:49 -107.497387 14.1114 BFGS: 9908 09:28:49 -109.094731 37.5029 BFGS: 9909 09:28:49 -107.286976 13.9738 BFGS: 9910 09:28:49 -108.917924 30.2609 BFGS: 9911 09:28:49 -107.498001 14.1148 BFGS: 9912 09:28:49 -109.095107 37.5570 BFGS: 9913 09:28:49 -107.285871 13.9755 BFGS: 9914 09:28:49 -108.916861 30.2485 BFGS: 9915 09:28:49 -107.498625 14.1181 BFGS: 9916 09:28:49 -109.095491 37.6115 BFGS: 9917 09:28:49 -107.284758 13.9772 BFGS: 9918 09:28:49 -108.915790 30.2357 BFGS: 9919 09:28:49 -107.499260 14.1215 BFGS: 9920 09:28:49 -109.095881 37.6665 BFGS: 9921 09:28:49 -107.283638 13.9789 BFGS: 9922 09:28:49 -108.914712 30.2227 BFGS: 9923 09:28:49 -107.499905 14.1249 BFGS: 9924 09:28:49 -109.096278 37.7219 BFGS: 9925 09:28:49 -107.282510 13.9806 BFGS: 9926 09:28:49 -108.913626 30.2093 BFGS: 9927 09:28:49 -107.500561 14.1283 BFGS: 9928 09:28:49 -109.096683 37.7779 BFGS: 9929 09:28:49 -107.281374 13.9823 BFGS: 9930 09:28:49 -108.912531 30.1957 BFGS: 9931 09:28:49 -107.501227 14.1318 BFGS: 9932 09:28:49 -109.097095 37.8343 BFGS: 9933 09:28:49 -107.280230 13.9840 BFGS: 9934 09:28:49 -108.911428 30.1817 BFGS: 9935 09:28:49 -107.501905 14.1352 BFGS: 9936 09:28:49 -109.097515 37.8911 BFGS: 9937 09:28:49 -107.279078 13.9857 BFGS: 9938 09:28:49 -108.910317 30.1673 BFGS: 9939 09:28:49 -107.502593 14.1387 BFGS: 9940 09:28:49 -109.097942 37.9485 BFGS: 9941 09:28:49 -107.277917 13.9873 BFGS: 9942 09:28:49 -108.909197 30.1527 BFGS: 9943 09:28:49 -107.503293 14.1421 BFGS: 9944 09:28:49 -109.098376 38.0064 BFGS: 9945 09:28:49 -107.276749 13.9890 BFGS: 9946 09:28:49 -108.908069 30.1377 BFGS: 9947 09:28:49 -107.504004 14.1456 BFGS: 9948 09:28:49 -109.098819 38.0648 BFGS: 9949 09:28:49 -107.275571 13.9906 BFGS: 9950 09:28:49 -108.906931 30.1224 BFGS: 9951 09:28:49 -107.504727 14.1491 BFGS: 9952 09:28:49 -109.099269 38.1237 BFGS: 9953 09:28:49 -107.274385 13.9923 BFGS: 9954 09:28:50 -108.905785 30.1067 BFGS: 9955 09:28:50 -107.505462 14.1527 BFGS: 9956 09:28:50 -109.099728 38.1831 BFGS: 9957 09:28:50 -107.273190 13.9939 BFGS: 9958 09:28:50 -108.904629 30.0907 BFGS: 9959 09:28:50 -107.506208 14.1562 BFGS: 9960 09:28:50 -109.100194 38.2431 BFGS: 9961 09:28:50 -107.271987 13.9955 BFGS: 9962 09:28:50 -108.903465 30.0743 BFGS: 9963 09:28:50 -107.506967 14.1598 BFGS: 9964 09:28:50 -109.100669 38.3036 BFGS: 9965 09:28:50 -107.270774 13.9971 BFGS: 9966 09:28:50 -108.902290 30.0576 BFGS: 9967 09:28:50 -107.507739 14.1633 BFGS: 9968 09:28:50 -109.101152 38.3647 BFGS: 9969 09:28:50 -107.269552 13.9987 BFGS: 9970 09:28:50 -108.901107 30.0405 BFGS: 9971 09:28:50 -107.508523 14.1669 BFGS: 9972 09:28:50 -109.101644 38.4264 BFGS: 9973 09:28:50 -107.268320 14.0003 BFGS: 9974 09:28:50 -108.899913 30.0230 BFGS: 9975 09:28:50 -107.509320 14.1706 BFGS: 9976 09:28:50 -109.102145 38.4887 BFGS: 9977 09:28:50 -107.267080 14.0019 BFGS: 9978 09:28:50 -108.898709 30.0051 BFGS: 9979 09:28:50 -107.510131 14.1742 BFGS: 9980 09:28:50 -109.102654 38.5516 BFGS: 9981 09:28:50 -107.265829 14.0035 BFGS: 9982 09:28:50 -108.897496 29.9869 BFGS: 9983 09:28:50 -107.510954 14.1779 BFGS: 9984 09:28:50 -109.103173 38.6151 BFGS: 9985 09:28:50 -107.264569 14.0050 BFGS: 9986 09:28:50 -108.896272 29.9683 BFGS: 9987 09:28:50 -107.511792 14.1815 BFGS: 9988 09:28:50 -109.103700 38.6792 BFGS: 9989 09:28:50 -107.263298 14.0066 BFGS: 9990 09:28:50 -108.895037 29.9493 BFGS: 9991 09:28:50 -107.512643 14.1852 BFGS: 9992 09:28:50 -109.104237 38.7439 BFGS: 9993 09:28:50 -107.262017 14.0082 BFGS: 9994 09:28:50 -108.893792 29.9298 BFGS: 9995 09:28:50 -107.513509 14.1889 BFGS: 9996 09:28:50 -109.104783 38.8093 BFGS: 9997 09:28:50 -107.260726 14.0097 BFGS: 9998 09:28:50 -108.892535 29.9100 BFGS: 9999 09:28:50 -107.514389 14.1927 BFGS: 10000 09:28:50 -109.105339 38.8754 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 47.55807313759303 eV/Angstrom Maximum stress component: 0.025821508066036416 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] [4.04876586e-04 5.89080433e-31 4.98318071e-01] [1.00000000e+00 4.04876586e-04 4.98318071e-01] [9.99595123e-01 9.99595123e-01 4.98318071e-01] [1.00000000e+00 9.99595123e-01 5.01681929e-01] [9.99595123e-01 0.00000000e+00 5.01681929e-01] [4.04876586e-04 4.04876586e-04 5.01681929e-01]] cellpar = Cell([[4.2635976035466285, 3.271980364906891e-17, 1.3488022355458846e-35], [-2.1317988017733143, 3.692383836185835, -3.657150414715391e-36], [2.4128802341555132e-34, 8.416204344462413e-34, 4.801748341112849]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.75580731e+01 -3.64971313e-16 -2.61813915e+00] [ 2.37790366e+01 -4.11864995e+01 -2.61813915e+00] [ 2.37790366e+01 4.11864995e+01 -2.61813915e+00] [-2.37790366e+01 4.11864995e+01 2.61813915e+00] [ 4.75580731e+01 3.64971313e-16 2.61813915e+00] [-2.37790366e+01 -4.11864995e+01 2.61813915e+00]] stress = [-2.01598521e-03 -2.01598521e-03 -2.58215081e-02 -5.69178551e-36 -1.91858360e-36 -5.01377845e-19] energy per atom = -15.586477045016514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0