element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oC24_35_abdf_de Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6007', '0.54915652', '0.98312171', '0.14015442', '0.1416429', '0.75108352', '0.14490343', '0.74996982', '0.99996516', '0.74921509', '0.060671503', '0.13491541', '0.74867083', '0.96715562'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.14015442] [0. 0.5 0.1416429 ] [0.75108352 0. 0.14490343] [0.13491541 0.74867083 0.96715562] [0.74996982 0. 0.99996516] [0. 0.74921509 0.0606715 ]] spacegroup = 35 cell = [[11.6007, 0, 0], [0, 6.3706, 0], [0, 0, 11.4049]] ========================================= Step Time Energy fmax BFGS: 0 15:06:06 -25.172238 2.173702 BFGS: 1 15:06:07 -25.916239 2.148113 BFGS: 2 15:06:07 -27.101180 2.122885 BFGS: 3 15:06:07 -28.213619 2.489678 BFGS: 4 15:06:07 -29.231100 2.682805 BFGS: 5 15:06:07 -30.240902 2.803493 BFGS: 6 15:06:07 -31.242374 2.511971 BFGS: 7 15:06:07 -32.076266 2.054419 BFGS: 8 15:06:07 -32.838307 1.927130 BFGS: 9 15:06:07 -33.591039 1.986694 BFGS: 10 15:06:07 -34.363328 2.206999 BFGS: 11 15:06:07 -35.210510 2.589667 BFGS: 12 15:06:07 -36.202871 3.017083 BFGS: 13 15:06:07 -37.309367 3.355949 BFGS: 14 15:06:07 -38.442332 3.548240 BFGS: 15 15:06:07 -39.565153 3.587620 BFGS: 16 15:06:07 -40.660100 3.495105 BFGS: 17 15:06:08 -41.710945 3.306392 BFGS: 18 15:06:08 -42.706681 3.014140 BFGS: 19 15:06:08 -43.663984 2.655100 BFGS: 20 15:06:08 -44.558795 2.315421 BFGS: 21 15:06:08 -45.371455 2.120825 BFGS: 22 15:06:08 -46.116643 2.071967 BFGS: 23 15:06:08 -46.810291 2.016845 BFGS: 24 15:06:08 -47.465965 1.955134 BFGS: 25 15:06:08 -48.095813 1.889330 BFGS: 26 15:06:08 -48.711325 1.821252 BFGS: 27 15:06:08 -49.324076 1.758065 BFGS: 28 15:06:08 -49.936782 1.702178 BFGS: 29 15:06:08 -50.549034 1.654619 BFGS: 30 15:06:08 -51.159407 1.614570 BFGS: 31 15:06:08 -51.766165 1.591122 BFGS: 32 15:06:08 -52.367642 1.630909 BFGS: 33 15:06:09 -52.959601 1.706771 BFGS: 34 15:06:09 -53.532993 1.802560 BFGS: 35 15:06:09 -54.082582 1.905888 BFGS: 36 15:06:09 -54.606791 2.003824 BFGS: 37 15:06:09 -55.105495 2.090509 BFGS: 38 15:06:09 -55.577000 2.153931 BFGS: 39 15:06:09 -56.020695 2.153853 BFGS: 40 15:06:09 -56.432829 2.164495 BFGS: 41 15:06:09 -56.811668 2.173178 BFGS: 42 15:06:09 -57.159066 2.179050 BFGS: 43 15:06:09 -57.477902 2.181468 BFGS: 44 15:06:09 -57.771530 2.179767 BFGS: 45 15:06:10 -58.043470 2.173395 BFGS: 46 15:06:10 -58.297056 2.162536 BFGS: 47 15:06:10 -58.535244 2.147481 BFGS: 48 15:06:10 -58.760565 2.128573 BFGS: 49 15:06:10 -58.975149 2.106183 BFGS: 50 15:06:10 -59.180769 2.080693 BFGS: 51 15:06:10 -59.378896 2.052547 BFGS: 52 15:06:10 -59.570773 2.022343 BFGS: 53 15:06:10 -59.757442 1.990454 BFGS: 54 15:06:10 -59.939779 1.957178 BFGS: 55 15:06:10 -60.118940 1.922996 BFGS: 56 15:06:11 -60.295317 1.889680 BFGS: 57 15:06:11 -60.469254 1.857456 BFGS: 58 15:06:11 -60.641136 1.826031 BFGS: 59 15:06:11 -60.811251 1.795590 BFGS: 60 15:06:11 -60.979853 1.766314 BFGS: 61 15:06:11 -61.147173 1.738235 BFGS: 62 15:06:11 -61.313427 1.711333 BFGS: 63 15:06:11 -61.478810 1.685382 BFGS: 64 15:06:11 -61.643492 1.660248 BFGS: 65 15:06:11 -61.807626 1.635928 BFGS: 66 15:06:11 -61.971361 1.612410 BFGS: 67 15:06:11 -62.134835 1.589685 BFGS: 68 15:06:11 -62.298175 1.567239 BFGS: 69 15:06:12 -62.461450 1.544659 BFGS: 70 15:06:12 -62.624656 1.522716 BFGS: 71 15:06:12 -62.787734 1.502782 BFGS: 72 15:06:12 -62.951795 1.489772 BFGS: 73 15:06:12 -63.118731 1.479068 BFGS: 74 15:06:12 -63.288728 1.468685 BFGS: 75 15:06:12 -63.461767 1.458555 BFGS: 76 15:06:12 -63.637777 1.448635 BFGS: 77 15:06:12 -63.816638 1.459721 BFGS: 78 15:06:12 -63.998203 1.485576 BFGS: 79 15:06:12 -64.182377 1.508402 BFGS: 80 15:06:12 -64.368921 1.528255 BFGS: 81 15:06:12 -64.557538 1.555308 BFGS: 82 15:06:12 -64.747920 1.593782 BFGS: 83 15:06:12 -64.939777 1.631448 BFGS: 84 15:06:12 -65.133187 1.668497 BFGS: 85 15:06:12 -65.328171 1.704035 BFGS: 86 15:06:12 -65.524593 1.738027 BFGS: 87 15:06:12 -65.722185 1.775251 BFGS: 88 15:06:12 -65.921100 1.817285 BFGS: 89 15:06:12 -66.121261 1.858540 BFGS: 90 15:06:12 -66.322365 1.897887 BFGS: 91 15:06:13 -66.523959 1.935221 BFGS: 92 15:06:13 -66.725603 1.970475 BFGS: 93 15:06:13 -66.926846 2.003631 BFGS: 94 15:06:13 -67.127057 2.034786 BFGS: 95 15:06:13 -67.327268 2.064771 BFGS: 96 15:06:13 -67.526204 2.110570 BFGS: 97 15:06:13 -67.697687 2.169731 BFGS: 98 15:06:13 -67.879117 2.198725 BFGS: 99 15:06:13 -68.078394 2.256015 BFGS: 100 15:06:13 -68.367940 2.388225 BFGS: 101 15:06:13 -68.985430 3.891888 BFGS: 102 15:06:13 -69.896855 2.379432 BFGS: 103 15:06:13 -70.319772 2.192498 BFGS: 104 15:06:13 -70.650439 2.342050 BFGS: 105 15:06:13 -71.255729 2.620615 BFGS: 106 15:06:13 -72.095841 2.861605 BFGS: 107 15:06:13 -72.958545 3.021139 BFGS: 108 15:06:13 -73.800754 3.179039 BFGS: 109 15:06:13 -74.603503 3.344737 BFGS: 110 15:06:13 -75.382132 3.477455 BFGS: 111 15:06:13 -76.137340 3.592335 BFGS: 112 15:06:14 -76.877395 3.733059 BFGS: 113 15:06:14 -77.605932 3.848284 BFGS: 114 15:06:14 -78.321355 3.940766 BFGS: 115 15:06:14 -79.023439 4.012227 BFGS: 116 15:06:14 -79.712141 4.072949 BFGS: 117 15:06:14 -80.389042 4.127229 BFGS: 118 15:06:14 -81.056236 4.166597 BFGS: 119 15:06:14 -81.713140 4.192350 BFGS: 120 15:06:14 -82.359400 4.208719 BFGS: 121 15:06:14 -82.995170 4.218998 BFGS: 122 15:06:14 -83.619203 4.216052 BFGS: 123 15:06:14 -84.225138 6.821264 BFGS: 124 15:06:14 -84.653567 4.225293 BFGS: 125 15:06:14 -84.991240 4.374591 BFGS: 126 15:06:14 -85.306579 4.423761 BFGS: 127 15:06:14 -85.615946 4.450434 BFGS: 128 15:06:14 -85.923228 4.468812 BFGS: 129 15:06:14 -86.228355 4.477812 BFGS: 130 15:06:15 -86.531667 4.482300 BFGS: 131 15:06:15 -86.833316 4.483588 BFGS: 132 15:06:15 -87.133269 4.480804 BFGS: 133 15:06:15 -87.431360 4.473588 BFGS: 134 15:06:15 -87.727523 4.462161 BFGS: 135 15:06:15 -88.022104 4.448156 BFGS: 136 15:06:15 -88.315130 4.430558 BFGS: 137 15:06:15 -88.606664 4.409799 BFGS: 138 15:06:15 -88.896782 4.386321 BFGS: 139 15:06:15 -89.185613 4.359968 BFGS: 140 15:06:15 -89.473254 4.330628 BFGS: 141 15:06:15 -89.759692 4.298510 BFGS: 142 15:06:15 -90.044895 4.263906 BFGS: 143 15:06:15 -90.328966 4.226686 BFGS: 144 15:06:15 -90.612083 4.186291 BFGS: 145 15:06:15 -90.894480 4.142002 BFGS: 146 15:06:15 -91.176622 4.092007 BFGS: 147 15:06:15 -91.458148 4.038643 BFGS: 148 15:06:15 -91.738619 3.987424 BFGS: 149 15:06:15 -92.019832 3.925304 BFGS: 150 15:06:15 -92.302414 3.854261 BFGS: 151 15:06:15 -92.586702 3.773283 BFGS: 152 15:06:15 -92.872856 3.680751 BFGS: 153 15:06:15 -93.160625 3.572544 BFGS: 154 15:06:15 -93.449712 3.451729 BFGS: 155 15:06:15 -93.740148 3.315242 BFGS: 156 15:06:15 -94.031417 3.153630 BFGS: 157 15:06:15 -94.324946 3.027529 BFGS: 158 15:06:15 -94.621922 2.950921 BFGS: 159 15:06:15 -94.919486 2.872919 BFGS: 160 15:06:16 -95.218566 2.849921 BFGS: 161 15:06:16 -95.519694 3.028217 BFGS: 162 15:06:16 -95.823887 3.285185 BFGS: 163 15:06:16 -96.133123 3.658640 BFGS: 164 15:06:16 -96.451142 4.193768 BFGS: 165 15:06:16 -96.784812 4.838437 BFGS: 166 15:06:16 -97.141873 4.533909 BFGS: 167 15:06:16 -97.403490 12.239649 BFGS: 168 15:06:16 -97.828700 2.584242 BFGS: 169 15:06:16 -98.172858 2.657475 BFGS: 170 15:06:16 -98.494851 2.710034 BFGS: 171 15:06:16 -98.800467 2.764227 BFGS: 172 15:06:16 -99.093123 3.240042 BFGS: 173 15:06:16 -99.376571 3.583275 BFGS: 174 15:06:16 -99.653666 3.593482 BFGS: 175 15:06:16 -99.926828 3.177404 BFGS: 176 15:06:16 -100.197611 3.265469 BFGS: 177 15:06:16 -100.466566 3.391903 BFGS: 178 15:06:16 -100.733987 3.515251 BFGS: 179 15:06:16 -100.999912 4.245198 BFGS: 180 15:06:16 -101.264578 5.710779 BFGS: 181 15:06:16 -101.528446 7.065976 BFGS: 182 15:06:16 -101.791767 8.187620 BFGS: 183 15:06:16 -102.054425 10.595216 BFGS: 184 15:06:16 -102.313448 9.012803 BFGS: 185 15:06:16 -102.573096 22.227716 BFGS: 186 15:06:16 -102.826023 71.547023 BFGS: 187 15:06:16 -103.063546 199.984790 BFGS: 188 15:06:16 -103.298216 64.831531 BFGS: 189 15:06:16 -103.526157 107.887401 BFGS: 190 15:06:16 -103.758336 83.648163 BFGS: 191 15:06:16 -103.951876 468.078940 BFGS: 192 15:06:16 -104.163586 151.309930 BFGS: 193 15:06:16 -104.379109 141.372698 BFGS: 194 15:06:16 -104.594059 140.852614 BFGS: 195 15:06:16 -104.808764 147.047677 BFGS: 196 15:06:16 -105.024097 160.836650 BFGS: 197 15:06:16 -105.240744 182.012180 BFGS: 198 15:06:16 -105.457438 138.899476 BFGS: 199 15:06:16 -105.662627 219.585833 BFGS: 200 15:06:16 -105.865904 62.555176 BFGS: 201 15:06:17 -106.063167 34.453408 BFGS: 202 15:06:17 -106.262987 19.030548 BFGS: 203 15:06:17 -106.462671 13.394728 BFGS: 204 15:06:17 -106.664428 11.911452 BFGS: 205 15:06:17 -106.864325 11.274836 BFGS: 206 15:06:17 -107.061863 10.409551 BFGS: 207 15:06:17 -107.258210 9.020473 BFGS: 208 15:06:17 -107.454442 7.093938 BFGS: 209 15:06:17 -107.652897 4.738101 BFGS: 210 15:06:17 -107.857045 3.874086 BFGS: 211 15:06:17 -108.071812 3.539929 BFGS: 212 15:06:17 -108.303959 6.312770 BFGS: 213 15:06:17 -108.563017 10.077101 BFGS: 214 15:06:17 -108.863800 13.985188 BFGS: 215 15:06:17 -109.227956 17.462631 BFGS: 216 15:06:17 -109.660289 19.030954 BFGS: 217 15:06:17 -110.171124 16.129970 BFGS: 218 15:06:17 -110.609860 7.176307 BFGS: 219 15:06:17 -111.020248 45.122402 BFGS: 220 15:06:17 -111.333252 563.267380 BFGS: 221 15:06:17 -111.037565 11417.870301 BFGS: 222 15:06:17 -111.783543 2090.276069 BFGS: 223 15:06:17 -111.994902 1255.061872 BFGS: 224 15:06:17 -112.188879 466.906663 BFGS: 225 15:06:17 -112.405242 340.804058 BFGS: 226 15:06:17 -112.633398 441.749425 BFGS: 227 15:06:17 -112.863054 547.715678 BFGS: 228 15:06:17 -113.089590 639.265330 BFGS: 229 15:06:17 -113.282995 714.788254 BFGS: 230 15:06:17 -113.446547 792.384484 BFGS: 231 15:06:17 -113.594125 870.641728 BFGS: 232 15:06:17 -113.732461 936.033799 BFGS: 233 15:06:17 -113.861858 980.748190 BFGS: 234 15:06:17 -113.976902 1002.623340 BFGS: 235 15:06:17 -114.071769 1000.643825 BFGS: 236 15:06:17 -114.143468 975.890041 BFGS: 237 15:06:17 -114.224349 918.579137 BFGS: 238 15:06:17 -114.328336 784.089695 BFGS: 239 15:06:17 -114.405616 530.911482 BFGS: 240 15:06:17 -114.438350 398.401302 BFGS: 241 15:06:17 -114.468726 300.093180 BFGS: 242 15:06:17 -114.514892 195.827101 BFGS: 243 15:06:17 -114.579486 116.854012 BFGS: 244 15:06:18 -114.642711 83.588519 BFGS: 245 15:06:18 -114.704406 75.440093 BFGS: 246 15:06:18 -114.763335 84.221352 BFGS: 247 15:06:18 -114.816727 99.566285 BFGS: 248 15:06:18 -114.863063 117.254509 BFGS: 249 15:06:18 -114.901567 134.490819 BFGS: 250 15:06:18 -114.932305 149.445961 BFGS: 251 15:06:18 -114.956067 160.800908 BFGS: 252 15:06:18 -114.974289 167.385272 BFGS: 253 15:06:18 -114.988948 168.079255 BFGS: 254 15:06:18 -115.002319 162.173932 BFGS: 255 15:06:18 -115.016435 150.120309 BFGS: 256 15:06:18 -115.032564 133.141569 BFGS: 257 15:06:18 -115.051196 112.565192 BFGS: 258 15:06:18 -115.072360 89.410837 BFGS: 259 15:06:18 -115.095748 65.594780 BFGS: 260 15:06:18 -115.120898 42.799078 BFGS: 261 15:06:18 -115.147251 21.703493 BFGS: 262 15:06:18 -115.173714 4.940579 BFGS: 263 15:06:18 -115.198920 5.751064 BFGS: 264 15:06:18 -115.221354 7.126248 BFGS: 265 15:06:18 -115.239247 4.534064 BFGS: 266 15:06:18 -115.250185 38.208935 BFGS: 267 15:06:18 -115.252197 71.678546 BFGS: 268 15:06:18 -115.253198 97.996413 BFGS: 269 15:06:18 -115.254697 152.455307 BFGS: 270 15:06:18 -115.255418 177.710218 BFGS: 271 15:06:18 -115.256096 194.053679 BFGS: 272 15:06:18 -115.256960 196.609994 BFGS: 273 15:06:18 -115.258495 180.174535 BFGS: 274 15:06:18 -115.260374 124.957398 BFGS: 275 15:06:18 -115.261731 59.784670 BFGS: 276 15:06:18 -115.262339 31.535721 BFGS: 277 15:06:18 -115.262652 19.764022 BFGS: 278 15:06:18 -115.262883 16.814173 BFGS: 279 15:06:18 -115.263072 3.957411 BFGS: 280 15:06:18 -115.263171 26.551118 BFGS: 281 15:06:18 -115.263283 17.485055 BFGS: 282 15:06:18 -115.263338 21.078399 BFGS: 283 15:06:18 -115.263372 17.447788 BFGS: 284 15:06:18 -115.263439 8.567289 BFGS: 285 15:06:18 -115.263514 2.305704 BFGS: 286 15:06:19 -115.263616 2.786918 BFGS: 287 15:06:19 -115.263686 1.456846 BFGS: 288 15:06:19 -115.263735 4.107521 BFGS: 289 15:06:19 -115.263789 8.778938 BFGS: 290 15:06:19 -115.263902 15.488183 BFGS: 291 15:06:19 -115.264165 24.879771 BFGS: 292 15:06:19 -115.264794 38.142131 BFGS: 293 15:06:19 -115.266193 54.553852 BFGS: 294 15:06:19 -115.268854 61.453125 BFGS: 295 15:06:19 -115.272435 2.157798 BFGS: 296 15:06:19 -115.274713 286.878176 BFGS: 297 15:06:19 -115.243196 6871.914662 BFGS: 298 15:06:19 -115.275254 264.358385 BFGS: 299 15:06:19 -115.275813 276.452263 BFGS: 300 15:06:19 -115.276214 35.570210 BFGS: 301 15:06:19 -115.276643 8.361287 BFGS: 302 15:06:19 -115.281119 344.621936 BFGS: 303 15:06:19 -115.286068 653.867816 Minimization stalled after 304 steps. Maximum force component: 969.3109553422463 eV/Angstrom Maximum stress component: 0.028858432901267307 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 = [[0.00000000e+00 0.00000000e+00 2.88947218e-01] [5.00000000e-01 5.00000000e-01 2.88947218e-01] [0.00000000e+00 5.00000000e-01 2.60192327e-01] [5.00000000e-01 0.00000000e+00 2.60192327e-01] [7.36655942e-01 1.15355207e-29 3.50572301e-01] [2.63344058e-01 0.00000000e+00 3.50572301e-01] [2.36655942e-01 5.00000000e-01 3.50572301e-01] [7.63344058e-01 5.00000000e-01 3.50572301e-01] [2.50000043e-01 7.49999982e-01 7.90226377e-01] [7.49999957e-01 2.50000018e-01 7.90226377e-01] [2.50000043e-01 2.50000018e-01 7.90226377e-01] [7.49999957e-01 7.49999982e-01 7.90226377e-01] [7.50000043e-01 2.49999982e-01 7.90226377e-01] [2.49999957e-01 7.50000018e-01 7.90226377e-01] [7.50000043e-01 7.50000018e-01 7.90226377e-01] [2.49999957e-01 2.49999982e-01 7.90226377e-01] [6.85481228e-01 0.00000000e+00 9.80090757e-01] [3.14518772e-01 4.56238745e-37 9.80090757e-01] [1.85481228e-01 5.00000000e-01 9.80090757e-01] [8.14518772e-01 5.00000000e-01 9.80090757e-01] [0.00000000e+00 7.48760547e-01 9.50648593e-02] [4.75046655e-36 2.51239453e-01 9.50648593e-02] [5.00000000e-01 2.48760547e-01 9.50648593e-02] [5.00000000e-01 7.51239453e-01 9.50648593e-02]] cellpar = Cell([7.382793131999028, 3.613893752108973, 11.302004747003402]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.60775682e-01] [ 0.00000000e+00 0.00000000e+00 -2.60775682e-01] [ 0.00000000e+00 0.00000000e+00 -1.11913442e-01] [ 0.00000000e+00 0.00000000e+00 -1.11913442e-01] [ 1.68862261e-02 0.00000000e+00 1.86353216e-01] [-1.68862261e-02 0.00000000e+00 1.86353216e-01] [ 1.68862261e-02 0.00000000e+00 1.86353216e-01] [-1.68862261e-02 0.00000000e+00 1.86353216e-01] [ 5.56613835e+02 9.69310955e+02 -1.24027949e-01] [-5.56613835e+02 -9.69310955e+02 -1.24027949e-01] [ 5.56613835e+02 -9.69310955e+02 -1.24027949e-01] [-5.56613835e+02 9.69310955e+02 -1.24027949e-01] [ 5.56613835e+02 9.69310955e+02 -1.24027949e-01] [-5.56613835e+02 -9.69310955e+02 -1.24027949e-01] [ 5.56613835e+02 -9.69310955e+02 -1.24027949e-01] [-5.56613835e+02 9.69310955e+02 -1.24027949e-01] [ 8.60979468e-02 8.21047535e-28 2.78156968e-01] [-8.60979468e-02 0.00000000e+00 2.78156968e-01] [ 8.60979468e-02 7.29820031e-28 2.78156968e-01] [-8.60979468e-02 0.00000000e+00 2.78156968e-01] [ 0.00000000e+00 -2.45508873e-01 -3.01097234e-02] [ 0.00000000e+00 2.45508873e-01 -3.01097234e-02] [-3.49439812e-29 -2.45508873e-01 -3.01097234e-02] [ 0.00000000e+00 2.45508873e-01 -3.01097234e-02]] stress = [-0.02214309 0.01570832 -0.02885843 0. 0. 0. ] energy per atom = -4.80358615170907 ===============================================