element(s): ['O', 'Ti'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6726', '0.64700595', '0.30516921'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.30516921 0.30516921 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.6726, 0, 0], [0, 4.6726, 0], [0, 0, 3.0232]] ========================================= Step Time Energy fmax BFGS: 0 01:54:23 -19.102288 2.153364 BFGS: 1 01:54:23 -19.446215 2.164414 BFGS: 2 01:54:23 -19.946225 1.837698 BFGS: 3 01:54:23 -20.357258 1.554329 BFGS: 4 01:54:23 -20.698132 1.351260 BFGS: 5 01:54:23 -20.992552 1.267426 BFGS: 6 01:54:23 -21.267214 1.285665 BFGS: 7 01:54:23 -21.545326 1.393989 BFGS: 8 01:54:23 -21.841995 1.553841 BFGS: 9 01:54:23 -22.167847 1.764872 BFGS: 10 01:54:23 -22.536210 2.003341 BFGS: 11 01:54:23 -22.956193 2.268577 BFGS: 12 01:54:23 -23.443196 2.714670 BFGS: 13 01:54:23 -24.032220 3.206042 BFGS: 14 01:54:24 -24.732709 3.635593 BFGS: 15 01:54:24 -25.539396 3.954577 BFGS: 16 01:54:24 -26.433778 4.141173 BFGS: 17 01:54:24 -27.365137 4.058330 BFGS: 18 01:54:24 -28.271351 3.845567 BFGS: 19 01:54:24 -29.118765 3.523318 BFGS: 20 01:54:24 -29.883769 3.123813 BFGS: 21 01:54:24 -30.554409 2.691987 BFGS: 22 01:54:24 -31.127238 2.247230 BFGS: 23 01:54:24 -31.598045 1.790395 BFGS: 24 01:54:24 -31.978689 1.424153 BFGS: 25 01:54:24 -32.286269 1.126752 BFGS: 26 01:54:24 -32.528059 0.891861 BFGS: 27 01:54:24 -32.409354 1.080684 BFGS: 28 01:54:24 -32.506200 0.956974 BFGS: 29 01:54:25 -32.448962 1.016984 BFGS: 30 01:54:25 -32.558913 0.897187 BFGS: 31 01:54:25 -32.410063 1.097256 BFGS: 32 01:54:25 -32.517157 0.964713 BFGS: 33 01:54:25 -32.461311 1.025234 BFGS: 34 01:54:25 -32.566261 0.904861 BFGS: 35 01:54:25 -32.413353 1.099142 BFGS: 36 01:54:25 -32.523913 0.964550 BFGS: 37 01:54:25 -32.462433 1.033623 BFGS: 38 01:54:25 -32.565855 0.912274 BFGS: 39 01:54:25 -32.417674 1.096042 BFGS: 40 01:54:25 -32.528958 0.961664 BFGS: 41 01:54:25 -32.459945 1.041084 BFGS: 42 01:54:25 -32.563208 0.918658 BFGS: 43 01:54:26 -32.422057 1.091641 BFGS: 44 01:54:26 -32.533021 0.958144 BFGS: 45 01:54:26 -32.456605 1.047322 BFGS: 46 01:54:26 -32.560237 0.923861 BFGS: 47 01:54:26 -32.425987 1.087330 BFGS: 48 01:54:26 -32.536311 0.954808 BFGS: 49 01:54:26 -32.453410 1.052353 BFGS: 50 01:54:26 -32.557565 0.927975 BFGS: 51 01:54:26 -32.429284 1.083576 BFGS: 52 01:54:26 -32.538937 0.951937 BFGS: 53 01:54:26 -32.450673 1.056323 BFGS: 54 01:54:26 -32.555348 0.931171 BFGS: 55 01:54:26 -32.431945 1.080479 BFGS: 56 01:54:27 -32.541004 0.949580 BFGS: 57 01:54:27 -32.448442 1.059414 BFGS: 58 01:54:27 -32.553576 0.933631 BFGS: 59 01:54:27 -32.434044 1.077996 BFGS: 60 01:54:27 -32.542611 0.947696 BFGS: 61 01:54:27 -32.446673 1.061800 BFGS: 62 01:54:27 -32.552188 0.935512 BFGS: 63 01:54:27 -32.435677 1.076039 BFGS: 64 01:54:27 -32.543852 0.946215 BFGS: 65 01:54:27 -32.445292 1.063634 BFGS: 66 01:54:27 -32.551113 0.936946 BFGS: 67 01:54:27 -32.436935 1.074512 BFGS: 68 01:54:28 -32.544804 0.945062 BFGS: 69 01:54:28 -32.444224 1.065038 BFGS: 70 01:54:28 -32.550288 0.938036 BFGS: 71 01:54:28 -32.437900 1.073328 BFGS: 72 01:54:28 -32.545530 0.944172 BFGS: 73 01:54:28 -32.443404 1.066110 BFGS: 74 01:54:28 -32.549657 0.938863 BFGS: 75 01:54:28 -32.438635 1.072415 BFGS: 76 01:54:28 -32.546083 0.943489 BFGS: 77 01:54:28 -32.442777 1.066928 BFGS: 78 01:54:28 -32.549177 0.939490 BFGS: 79 01:54:28 -32.439195 1.071713 BFGS: 80 01:54:29 -32.546503 0.942966 BFGS: 81 01:54:29 -32.442300 1.067551 BFGS: 82 01:54:29 -32.548813 0.939964 BFGS: 83 01:54:29 -32.439619 1.071174 BFGS: 84 01:54:29 -32.546820 0.942568 BFGS: 85 01:54:29 -32.441938 1.068024 BFGS: 86 01:54:29 -32.548538 0.940323 BFGS: 87 01:54:29 -32.439939 1.070762 BFGS: 88 01:54:29 -32.547059 0.942266 BFGS: 89 01:54:29 -32.441664 1.068384 BFGS: 90 01:54:29 -32.548330 0.940593 BFGS: 91 01:54:29 -32.440181 1.070447 BFGS: 92 01:54:30 -32.547239 0.942037 BFGS: 93 01:54:30 -32.441458 1.068656 BFGS: 94 01:54:30 -32.548174 0.940797 BFGS: 95 01:54:30 -32.440363 1.070207 BFGS: 96 01:54:30 -32.547374 0.941865 BFGS: 97 01:54:30 -32.441302 1.068862 BFGS: 98 01:54:30 -32.548058 0.940950 BFGS: 99 01:54:30 -32.440500 1.070024 BFGS: 100 01:54:30 -32.547475 0.941735 BFGS: 101 01:54:30 -32.441186 1.069017 BFGS: 102 01:54:30 -32.547970 0.941065 BFGS: 103 01:54:31 -32.440602 1.069885 BFGS: 104 01:54:31 -32.547550 0.941638 BFGS: 105 01:54:31 -32.441100 1.069133 BFGS: 106 01:54:31 -32.547906 0.941151 BFGS: 107 01:54:31 -32.440678 1.069779 BFGS: 108 01:54:31 -32.547606 0.941566 BFGS: 109 01:54:31 -32.441035 1.069220 BFGS: 110 01:54:31 -32.547858 0.941214 BFGS: 111 01:54:31 -32.440734 1.069698 BFGS: 112 01:54:31 -32.547647 0.941513 BFGS: 113 01:54:31 -32.440988 1.069285 BFGS: 114 01:54:31 -32.547823 0.941262 BFGS: 115 01:54:32 -32.440776 1.069637 BFGS: 116 01:54:32 -32.547677 0.941473 BFGS: 117 01:54:32 -32.440953 1.069334 BFGS: 118 01:54:32 -32.547797 0.941297 BFGS: 119 01:54:32 -32.440806 1.069591 BFGS: 120 01:54:32 -32.547699 0.941444 BFGS: 121 01:54:32 -32.440928 1.069369 BFGS: 122 01:54:32 -32.547778 0.941323 BFGS: 123 01:54:32 -32.440828 1.069556 BFGS: 124 01:54:32 -32.547714 0.941423 BFGS: 125 01:54:32 -32.440909 1.069395 BFGS: 126 01:54:33 -32.547765 0.941341 BFGS: 127 01:54:33 -32.440845 1.069529 BFGS: 128 01:54:33 -32.547725 0.941408 BFGS: 129 01:54:33 -32.440896 1.069413 BFGS: 130 01:54:33 -32.547756 0.941355 BFGS: 131 01:54:33 -32.440856 1.069508 BFGS: 132 01:54:33 -32.547733 0.941398 BFGS: 133 01:54:33 -32.440887 1.069426 BFGS: 134 01:54:33 -32.547749 0.941365 BFGS: 135 01:54:33 -32.440864 1.069493 BFGS: 136 01:54:33 -32.547739 0.941390 BFGS: 137 01:54:34 -32.440881 1.069435 BFGS: 138 01:54:34 -32.547745 0.941372 BFGS: 139 01:54:34 -32.440870 1.069481 BFGS: 140 01:54:34 -32.547742 0.941385 BFGS: 141 01:54:34 -32.440877 1.069441 BFGS: 142 01:54:34 -32.547742 0.941377 BFGS: 143 01:54:34 -32.440874 1.069471 BFGS: 144 01:54:34 -32.547745 0.941382 BFGS: 145 01:54:34 -32.440874 1.069445 BFGS: 146 01:54:34 -32.547740 0.941380 BFGS: 147 01:54:34 -32.440877 1.069464 BFGS: 148 01:54:35 -32.547746 0.941380 BFGS: 149 01:54:35 -32.440872 1.069447 BFGS: 150 01:54:35 -32.547739 0.941383 BFGS: 151 01:54:35 -32.440879 1.069458 BFGS: 152 01:54:35 -32.547747 0.941379 BFGS: 153 01:54:35 -32.440872 1.069448 BFGS: 154 01:54:35 -32.547738 0.941384 BFGS: 155 01:54:35 -32.440880 1.069454 BFGS: 156 01:54:35 -32.547747 0.941378 BFGS: 157 01:54:35 -32.440871 1.069448 BFGS: 158 01:54:35 -32.547738 0.941385 BFGS: 159 01:54:35 -32.440880 1.069450 BFGS: 160 01:54:36 -32.547747 0.941378 BFGS: 161 01:54:36 -32.440871 1.069447 BFGS: 162 01:54:36 -32.547738 0.941386 BFGS: 163 01:54:36 -32.440881 1.069447 BFGS: 164 01:54:36 -32.547747 0.941379 BFGS: 165 01:54:36 -32.440872 1.069446 BFGS: 166 01:54:36 -32.547738 0.941387 BFGS: 167 01:54:36 -32.440881 1.069444 BFGS: 168 01:54:36 -32.547747 0.941379 BFGS: 169 01:54:36 -32.440872 1.069445 BFGS: 170 01:54:36 -32.547738 0.941387 BFGS: 171 01:54:37 -32.440881 1.069442 BFGS: 172 01:54:37 -32.547746 0.941380 BFGS: 173 01:54:37 -32.440873 1.069443 BFGS: 174 01:54:37 -32.547739 0.941387 BFGS: 175 01:54:37 -32.440881 1.069439 BFGS: 176 01:54:37 -32.547746 0.941380 BFGS: 177 01:54:37 -32.440873 1.069441 BFGS: 178 01:54:37 -32.547739 0.941387 BFGS: 179 01:54:37 -32.440880 1.069437 BFGS: 180 01:54:37 -32.547745 0.941381 BFGS: 181 01:54:37 -32.440874 1.069440 BFGS: 182 01:54:37 -32.547739 0.941387 BFGS: 183 01:54:38 -32.440880 1.069435 BFGS: 184 01:54:38 -32.547745 0.941381 BFGS: 185 01:54:38 -32.440874 1.069438 BFGS: 186 01:54:38 -32.547740 0.941387 BFGS: 187 01:54:38 -32.440880 1.069434 BFGS: 188 01:54:38 -32.547745 0.941382 BFGS: 189 01:54:38 -32.440875 1.069436 BFGS: 190 01:54:38 -32.547740 0.941387 BFGS: 191 01:54:38 -32.440880 1.069432 BFGS: 192 01:54:38 -32.547744 0.941383 BFGS: 193 01:54:38 -32.440875 1.069434 BFGS: 194 01:54:39 -32.547740 0.941387 BFGS: 195 01:54:39 -32.440880 1.069430 BFGS: 196 01:54:39 -32.547744 0.941383 BFGS: 197 01:54:39 -32.440876 1.069432 BFGS: 198 01:54:39 -32.547740 0.941387 BFGS: 199 01:54:39 -32.440880 1.069429 BFGS: 200 01:54:39 -32.547744 0.941384 BFGS: 201 01:54:39 -32.440876 1.069430 BFGS: 202 01:54:39 -32.547741 0.941387 BFGS: 203 01:54:39 -32.440880 1.069427 BFGS: 204 01:54:39 -32.547743 0.941384 BFGS: 205 01:54:40 -32.440877 1.069428 BFGS: 206 01:54:40 -32.547741 0.941388 BFGS: 207 01:54:40 -32.440880 1.069426 BFGS: 208 01:54:40 -32.547743 0.941385 BFGS: 209 01:54:40 -32.440877 1.069427 BFGS: 210 01:54:40 -32.547741 0.941388 BFGS: 211 01:54:40 -32.440880 1.069424 BFGS: 212 01:54:40 -32.547743 0.941386 BFGS: 213 01:54:40 -32.440878 1.069425 BFGS: 214 01:54:40 -32.547741 0.941388 BFGS: 215 01:54:40 -32.440880 1.069423 BFGS: 216 01:54:40 -32.547743 0.941386 BFGS: 217 01:54:41 -32.440878 1.069423 BFGS: 218 01:54:41 -32.547741 0.941388 BFGS: 219 01:54:41 -32.440880 1.069421 BFGS: 220 01:54:41 -32.547743 0.941386 BFGS: 221 01:54:41 -32.440878 1.069421 BFGS: 222 01:54:41 -32.547741 0.941388 BFGS: 223 01:54:41 -32.440880 1.069420 BFGS: 224 01:54:41 -32.547743 0.941387 BFGS: 225 01:54:41 -32.440879 1.069420 BFGS: 226 01:54:41 -32.547741 0.941388 BFGS: 227 01:54:41 -32.440880 1.069418 BFGS: 228 01:54:42 -32.547742 0.941387 BFGS: 229 01:54:42 -32.440879 1.069418 BFGS: 230 01:54:42 -32.547741 0.941389 BFGS: 231 01:54:42 -32.440880 1.069417 BFGS: 232 01:54:42 -32.547742 0.941388 BFGS: 233 01:54:42 -32.440879 1.069417 BFGS: 234 01:54:42 -32.547741 0.941389 BFGS: 235 01:54:42 -32.440880 1.069415 BFGS: 236 01:54:42 -32.547742 0.941388 BFGS: 237 01:54:42 -32.440879 1.069415 BFGS: 238 01:54:42 -32.547741 0.941389 BFGS: 239 01:54:43 -32.440880 1.069414 BFGS: 240 01:54:43 -32.547742 0.941388 BFGS: 241 01:54:43 -32.440880 1.069414 BFGS: 242 01:54:43 -32.547741 0.941389 BFGS: 243 01:54:43 -32.440880 1.069412 BFGS: 244 01:54:43 -32.547742 0.941389 BFGS: 245 01:54:43 -32.440880 1.069412 BFGS: 246 01:54:43 -32.547741 0.941389 BFGS: 247 01:54:43 -32.440881 1.069411 BFGS: 248 01:54:43 -32.547742 0.941389 BFGS: 249 01:54:43 -32.440880 1.069411 BFGS: 250 01:54:43 -32.547741 0.941390 BFGS: 251 01:54:44 -32.440881 1.069410 BFGS: 252 01:54:44 -32.547742 0.941389 BFGS: 253 01:54:44 -32.440880 1.069409 BFGS: 254 01:54:44 -32.547742 0.941390 BFGS: 255 01:54:44 -32.440881 1.069408 BFGS: 256 01:54:44 -32.547742 0.941390 BFGS: 257 01:54:44 -32.440881 1.069408 BFGS: 258 01:54:44 -32.547742 0.941390 BFGS: 259 01:54:44 -32.440881 1.069407 BFGS: 260 01:54:44 -32.547742 0.941390 BFGS: 261 01:54:44 -32.440881 1.069406 BFGS: 262 01:54:45 -32.547742 0.941390 BFGS: 263 01:54:45 -32.440881 1.069406 BFGS: 264 01:54:45 -32.547742 0.941390 BFGS: 265 01:54:45 -32.440881 1.069405 BFGS: 266 01:54:45 -32.547742 0.941391 BFGS: 267 01:54:45 -32.440881 1.069404 BFGS: 268 01:54:45 -32.547742 0.941390 BFGS: 269 01:54:45 -32.440881 1.069404 BFGS: 270 01:54:45 -32.547742 0.941391 BFGS: 271 01:54:45 -32.440881 1.069403 BFGS: 272 01:54:45 -32.547742 0.941391 BFGS: 273 01:54:45 -32.440881 1.069403 BFGS: 274 01:54:46 -32.547741 0.941391 BFGS: 275 01:54:46 -32.440882 1.069402 BFGS: 276 01:54:46 -32.547742 0.941391 BFGS: 277 01:54:46 -32.440881 1.069401 BFGS: 278 01:54:46 -32.547741 0.941391 BFGS: 279 01:54:46 -32.440882 1.069401 BFGS: 280 01:54:46 -32.547742 0.941391 BFGS: 281 01:54:46 -32.440882 1.069400 BFGS: 282 01:54:46 -32.547741 0.941391 BFGS: 283 01:54:46 -32.440882 1.069399 BFGS: 284 01:54:46 -32.547742 0.941391 BFGS: 285 01:54:47 -32.440882 1.069399 BFGS: 286 01:54:47 -32.547741 0.941392 BFGS: 287 01:54:47 -32.440882 1.069398 BFGS: 288 01:54:47 -32.547742 0.941392 BFGS: 289 01:54:47 -32.440882 1.069398 BFGS: 290 01:54:47 -32.547741 0.941392 BFGS: 291 01:54:47 -32.440882 1.069397 BFGS: 292 01:54:47 -32.547742 0.941392 BFGS: 293 01:54:47 -32.440882 1.069396 BFGS: 294 01:54:47 -32.547741 0.941392 BFGS: 295 01:54:47 -32.440882 1.069396 BFGS: 296 01:54:48 -32.547741 0.941392 BFGS: 297 01:54:48 -32.440882 1.069395 BFGS: 298 01:54:48 -32.547741 0.941392 BFGS: 299 01:54:48 -32.440882 1.069394 BFGS: 300 01:54:48 -32.547741 0.941392 BFGS: 301 01:54:48 -32.440882 1.069394 BFGS: 302 01:54:48 -32.547741 0.941393 BFGS: 303 01:54:48 -32.440882 1.069393 BFGS: 304 01:54:48 -32.547741 0.941393 BFGS: 305 01:54:48 -32.440882 1.069393 BFGS: 306 01:54:48 -32.547741 0.941393 BFGS: 307 01:54:48 -32.440883 1.069392 BFGS: 308 01:54:49 -32.547741 0.941393 BFGS: 309 01:54:49 -32.440883 1.069392 BFGS: 310 01:54:49 -32.547741 0.941393 BFGS: 311 01:54:49 -32.440883 1.069391 BFGS: 312 01:54:49 -32.547741 0.941393 BFGS: 313 01:54:49 -32.440883 1.069391 BFGS: 314 01:54:49 -32.547741 0.941393 BFGS: 315 01:54:49 -32.440883 1.069390 BFGS: 316 01:54:49 -32.547741 0.941393 BFGS: 317 01:54:49 -32.440883 1.069389 BFGS: 318 01:54:49 -32.547741 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9982 02:05:22 -32.547738 0.941426 BFGS: 9983 02:05:22 -32.440902 1.069219 BFGS: 9984 02:05:22 -32.547738 0.941426 BFGS: 9985 02:05:22 -32.440902 1.069219 BFGS: 9986 02:05:22 -32.547738 0.941426 BFGS: 9987 02:05:22 -32.440902 1.069219 BFGS: 9988 02:05:22 -32.547738 0.941426 BFGS: 9989 02:05:22 -32.440902 1.069219 BFGS: 9990 02:05:22 -32.547738 0.941426 BFGS: 9991 02:05:22 -32.440902 1.069219 BFGS: 9992 02:05:22 -32.547738 0.941426 BFGS: 9993 02:05:22 -32.440902 1.069219 BFGS: 9994 02:05:22 -32.547738 0.941426 BFGS: 9995 02:05:22 -32.440902 1.069219 BFGS: 9996 02:05:23 -32.547738 0.941426 BFGS: 9997 02:05:23 -32.440902 1.069219 BFGS: 9998 02:05:23 -32.547738 0.941426 BFGS: 9999 02:05:23 -32.440902 1.069219 BFGS: 10000 02:05:23 -32.547738 0.941426 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.6887273169671123 eV/Angstrom Maximum stress component: 0.0008379707194962554 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] basis = [[5.01771405e-01 5.01771405e-01 1.13994991e-31] [4.98228595e-01 4.98228595e-01 0.00000000e+00] [9.98228595e-01 1.77140452e-03 5.00000000e-01] [1.77140452e-03 9.98228595e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.516295776248681, -1.05588616785677e-33, 2.6319607016406013e-31], [-9.782255616080482e-34, 4.516295776248682, -1.0098281300727577e-17], [1.3181430516890964e-31, -5.91344915029224e-18, 2.919432612179278]]) forces = [[-6.88727317e-01 -6.88727317e-01 1.53997048e-18] [ 6.88727317e-01 6.88727317e-01 -1.53997048e-18] [ 6.88727317e-01 -6.88727317e-01 1.53997048e-18] [-6.88727317e-01 6.88727317e-01 -1.53997048e-18] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.02600828e-04 -1.02600828e-04 -8.37970719e-04 -2.34324812e-19 -7.48993758e-33 -2.15012403e-48] energy per atom = -5.424623031301473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0