element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mP12_11_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.508', '0.34392596', '0.53848627', '92.1894', '0.85707112', '0.83755525', '0.78207661', '0.34399313', '0.064152503', '0.46367014', '0.60563977', '0.95200051', '0.74243766', '0.044480606', '0.90065783', '0.55167874'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.16244475 0.25 0.85707112] [0.65600687 0.25 0.78207661] [0.53632986 0.25 0.0641525 ] [0.04799949 0.25 0.60563977] [0.95551939 0.25 0.74243766] [0.44832126 0.25 0.90065783]] spacegroup = 11 cell = [[6.1969, 0, 0], [0, 3.9579, 0], [0.43963943231158, 0, 11.4995991743]] ========================================= Step Time Energy fmax BFGS: 0 15:54:55 -20.923582 14.943499 BFGS: 1 15:54:56 -23.250178 16.583287 BFGS: 2 15:54:56 -25.587331 16.457755 BFGS: 3 15:54:56 -27.737956 16.304103 BFGS: 4 15:54:56 -29.764171 15.734157 BFGS: 5 15:54:56 -31.798948 14.567872 BFGS: 6 15:54:56 -33.719883 8.700333 BFGS: 7 15:54:56 -36.472636 7.608859 BFGS: 8 15:54:56 -39.229598 8.365720 BFGS: 9 15:54:56 -41.698204 8.636331 BFGS: 10 15:54:56 -43.941803 8.403004 BFGS: 11 15:54:56 -45.972159 7.741886 BFGS: 12 15:54:56 -47.717375 4.637568 BFGS: 13 15:54:56 -49.161274 2.549212 BFGS: 14 15:54:56 -49.708459 1.722282 BFGS: 15 15:54:57 -49.984785 1.934631 BFGS: 16 15:54:57 -50.250148 1.880401 BFGS: 17 15:54:57 -50.504090 1.753214 BFGS: 18 15:54:57 -50.769312 1.755449 BFGS: 19 15:54:57 -51.125870 1.851032 BFGS: 20 15:54:57 -51.435966 1.807381 BFGS: 21 15:54:57 -51.713373 1.685234 BFGS: 22 15:54:57 -51.952457 1.552351 BFGS: 23 15:54:57 -52.165985 1.402535 BFGS: 24 15:54:57 -52.359298 1.240447 BFGS: 25 15:54:58 -52.531052 1.070626 BFGS: 26 15:54:58 -52.683825 1.034639 BFGS: 27 15:54:58 -52.824959 1.017994 BFGS: 28 15:54:58 -52.970243 1.055108 BFGS: 29 15:54:58 -53.104475 1.089812 BFGS: 30 15:54:58 -53.275608 1.124549 BFGS: 31 15:54:58 -53.446095 1.154443 BFGS: 32 15:54:58 -53.616653 1.538886 BFGS: 33 15:54:58 -53.780583 2.060426 BFGS: 34 15:54:58 -54.036157 1.962008 BFGS: 35 15:54:59 -54.271406 2.022181 BFGS: 36 15:54:59 -54.496954 2.042329 BFGS: 37 15:54:59 -54.723412 2.114062 BFGS: 38 15:54:59 -54.945512 2.155428 BFGS: 39 15:54:59 -55.155846 2.159519 BFGS: 40 15:54:59 -55.379107 2.312060 BFGS: 41 15:54:59 -55.660150 2.433089 BFGS: 42 15:54:59 -55.981562 2.463944 BFGS: 43 15:54:59 -56.306594 2.411024 BFGS: 44 15:55:00 -56.632613 2.267929 BFGS: 45 15:55:00 -56.964025 2.445621 BFGS: 46 15:55:00 -57.310276 2.623621 BFGS: 47 15:55:00 -57.695595 2.560097 BFGS: 48 15:55:00 -58.066134 2.437323 BFGS: 49 15:55:00 -58.422940 2.261431 BFGS: 50 15:55:00 -58.776116 2.558442 BFGS: 51 15:55:00 -59.117510 3.382489 BFGS: 52 15:55:00 -59.541705 3.727518 BFGS: 53 15:55:00 -59.965728 3.641305 BFGS: 54 15:55:00 -60.369098 3.298432 BFGS: 55 15:55:00 -60.728726 2.947225 BFGS: 56 15:55:00 -61.080468 2.667256 BFGS: 57 15:55:00 -61.406600 2.557774 BFGS: 58 15:55:00 -61.725102 2.482472 BFGS: 59 15:55:01 -62.035192 2.382775 BFGS: 60 15:55:01 -62.335657 2.262630 BFGS: 61 15:55:01 -62.627049 2.127743 BFGS: 62 15:55:01 -62.913436 2.020314 BFGS: 63 15:55:01 -63.186597 2.047531 BFGS: 64 15:55:01 -63.492491 2.008970 BFGS: 65 15:55:01 -63.791658 1.924081 BFGS: 66 15:55:01 -64.084644 1.805423 BFGS: 67 15:55:01 -64.372215 1.686668 BFGS: 68 15:55:01 -64.650709 1.507170 BFGS: 69 15:55:01 -64.897615 1.499599 BFGS: 70 15:55:01 -65.115862 1.500577 BFGS: 71 15:55:01 -65.320201 1.550764 BFGS: 72 15:55:01 -65.516550 1.615685 BFGS: 73 15:55:01 -65.714469 1.706018 BFGS: 74 15:55:01 -65.919267 1.736536 BFGS: 75 15:55:01 -66.121563 1.716915 BFGS: 76 15:55:01 -66.321894 1.659095 BFGS: 77 15:55:01 -66.517701 1.571275 BFGS: 78 15:55:02 -66.705561 1.459362 BFGS: 79 15:55:02 -66.879711 1.350256 BFGS: 80 15:55:02 -67.056892 1.196655 BFGS: 81 15:55:02 -67.222982 1.099565 BFGS: 82 15:55:02 -67.382160 1.075858 BFGS: 83 15:55:02 -67.525128 0.988925 BFGS: 84 15:55:02 -67.646455 1.012785 BFGS: 85 15:55:02 -67.747249 0.954889 BFGS: 86 15:55:02 -67.828725 0.896796 BFGS: 87 15:55:02 -67.900474 0.912731 BFGS: 88 15:55:02 -67.967324 0.826896 BFGS: 89 15:55:02 -68.037530 0.741594 BFGS: 90 15:55:02 -68.126241 0.769955 BFGS: 91 15:55:02 -68.214987 0.909138 BFGS: 92 15:55:02 -68.292508 0.921886 BFGS: 93 15:55:02 -68.353787 0.852167 BFGS: 94 15:55:03 -68.433312 0.790587 BFGS: 95 15:55:03 -68.491429 0.764659 BFGS: 96 15:55:03 -68.574741 0.648049 BFGS: 97 15:55:03 -68.641434 0.648084 BFGS: 98 15:55:03 -68.694311 0.670531 BFGS: 99 15:55:03 -68.737795 0.692131 BFGS: 100 15:55:03 -68.777552 0.742022 BFGS: 101 15:55:03 -68.822086 0.818941 BFGS: 102 15:55:03 -68.879626 0.907733 BFGS: 103 15:55:03 -68.954762 0.995537 BFGS: 104 15:55:03 -69.035027 1.038521 BFGS: 105 15:55:03 -69.109353 1.037342 BFGS: 106 15:55:03 -69.184079 1.002125 BFGS: 107 15:55:03 -69.261046 0.943662 BFGS: 108 15:55:03 -69.345790 1.043143 BFGS: 109 15:55:03 -69.434441 1.359543 BFGS: 110 15:55:03 -69.574289 1.731303 BFGS: 111 15:55:03 -69.670646 1.675227 BFGS: 112 15:55:03 -69.916854 1.406661 BFGS: 113 15:55:03 -70.111899 1.351796 BFGS: 114 15:55:03 -70.288279 1.474322 BFGS: 115 15:55:03 -70.462226 1.568344 BFGS: 116 15:55:03 -70.642524 1.720444 BFGS: 117 15:55:03 -70.844039 1.845514 BFGS: 118 15:55:03 -71.076194 1.967899 BFGS: 119 15:55:03 -71.355362 2.142415 BFGS: 120 15:55:04 -71.675382 2.426246 BFGS: 121 15:55:04 -72.023273 2.455808 BFGS: 122 15:55:04 -72.319553 2.544920 BFGS: 123 15:55:04 -72.636468 2.636323 BFGS: 124 15:55:04 -72.929779 2.843458 BFGS: 125 15:55:04 -73.210593 3.104930 BFGS: 126 15:55:04 -73.492483 3.222803 BFGS: 127 15:55:04 -73.785203 2.980843 BFGS: 128 15:55:04 -74.064426 2.497658 BFGS: 129 15:55:04 -74.308223 2.321621 BFGS: 130 15:55:04 -74.542559 2.328492 BFGS: 131 15:55:04 -74.741198 2.403039 BFGS: 132 15:55:04 -74.922513 2.351690 BFGS: 133 15:55:04 -75.102849 2.299493 BFGS: 134 15:55:04 -75.162850 10.001409 BFGS: 135 15:55:04 -75.257795 2.377540 BFGS: 136 15:55:04 -75.555351 1.906446 BFGS: 137 15:55:04 -75.927706 4.437582 BFGS: 138 15:55:04 -76.016102 70.880947 BFGS: 139 15:55:04 -76.379805 54.688942 BFGS: 140 15:55:04 -76.603738 36.428749 BFGS: 141 15:55:04 -76.751842 5.570788 BFGS: 142 15:55:04 -76.931513 4.447712 BFGS: 143 15:55:04 -77.144079 1.685579 BFGS: 144 15:55:04 -77.326562 1.698662 BFGS: 145 15:55:04 -77.498962 1.847841 BFGS: 146 15:55:04 -77.661835 2.532415 BFGS: 147 15:55:04 -77.827742 3.094716 BFGS: 148 15:55:04 -77.997709 2.883041 BFGS: 149 15:55:05 -78.152583 2.301877 BFGS: 150 15:55:05 -78.284936 2.286500 BFGS: 151 15:55:05 -78.407733 2.659189 BFGS: 152 15:55:05 -78.531087 3.801122 BFGS: 153 15:55:05 -78.658692 5.001400 BFGS: 154 15:55:05 -78.792220 6.295512 BFGS: 155 15:55:05 -78.933530 7.660623 BFGS: 156 15:55:05 -79.081332 9.131085 BFGS: 157 15:55:05 -79.243378 10.532016 BFGS: 158 15:55:05 -79.417680 12.082056 BFGS: 159 15:55:05 -79.590636 13.105960 BFGS: 160 15:55:05 -79.735924 14.287817 BFGS: 161 15:55:05 -79.902495 12.070759 BFGS: 162 15:55:05 -80.060359 2.605529 BFGS: 163 15:55:05 -80.213308 24.381273 BFGS: 164 15:55:05 -80.361539 23.150601 BFGS: 165 15:55:05 -80.551391 7.820205 BFGS: 166 15:55:05 -80.750816 3.176788 BFGS: 167 15:55:05 -80.953500 1.581312 BFGS: 168 15:55:05 -81.126726 1.616740 BFGS: 169 15:55:05 -81.270634 1.554802 BFGS: 170 15:55:05 -81.384224 1.429530 BFGS: 171 15:55:05 -81.475616 1.436324 BFGS: 172 15:55:05 -81.561680 1.481459 BFGS: 173 15:55:05 -81.638104 2.386258 BFGS: 174 15:55:05 -81.720781 3.572202 BFGS: 175 15:55:05 -81.803129 3.473752 BFGS: 176 15:55:05 -81.878676 3.776290 BFGS: 177 15:55:05 -81.944373 17.542322 BFGS: 178 15:55:05 -82.022683 2.894805 BFGS: 179 15:55:05 -82.147999 21.783443 BFGS: 180 15:55:05 -82.225120 180.164289 BFGS: 181 15:55:05 -82.320126 93.030521 BFGS: 182 15:55:05 -80.951689 3068.266003 BFGS: 183 15:55:05 -82.355927 814.356871 BFGS: 184 15:55:05 -81.764029 578.774743 BFGS: 185 15:55:05 -81.976635 574.546340 BFGS: 186 15:55:05 -82.436849 338.791386 BFGS: 187 15:55:05 -81.138216 911.235417 BFGS: 188 15:55:05 -82.569284 24.233783 BFGS: 189 15:55:05 -82.613113 17.562343 BFGS: 190 15:55:05 -82.682131 68.369250 BFGS: 191 15:55:05 -82.703079 34.090198 BFGS: 192 15:55:05 -82.747633 28.615890 BFGS: 193 15:55:06 -82.765810 20.878687 BFGS: 194 15:55:06 -82.790540 32.169121 BFGS: 195 15:55:06 -82.810486 24.701516 BFGS: 196 15:55:06 -82.816519 19.764208 BFGS: 197 15:55:06 -82.824669 5.684444 BFGS: 198 15:55:06 -82.828783 7.637690 BFGS: 199 15:55:06 -82.835851 2.041809 BFGS: 200 15:55:06 -82.839479 1.670478 BFGS: 201 15:55:06 -82.842861 3.079741 BFGS: 202 15:55:06 -82.845646 6.241877 BFGS: 203 15:55:06 -82.849331 9.918116 BFGS: 204 15:55:06 -82.852021 12.055391 BFGS: 205 15:55:06 -82.854466 11.811824 BFGS: 206 15:55:06 -82.857237 10.020680 BFGS: 207 15:55:06 -82.860435 6.570675 BFGS: 208 15:55:06 -82.863876 2.623248 BFGS: 209 15:55:06 -82.868108 1.816711 BFGS: 210 15:55:06 -82.870636 3.409690 BFGS: 211 15:55:06 -82.873681 4.819077 BFGS: 212 15:55:06 -82.877347 7.289056 BFGS: 213 15:55:06 -82.883114 8.007459 BFGS: 214 15:55:06 -82.889143 8.713805 BFGS: 215 15:55:06 -82.893830 6.407906 BFGS: 216 15:55:06 -82.896554 4.879433 BFGS: 217 15:55:06 -82.897739 1.339703 BFGS: 218 15:55:06 -82.900028 1.402055 BFGS: 219 15:55:06 -82.902775 6.362599 BFGS: 220 15:55:06 -82.905943 2.797498 BFGS: 221 15:55:06 -82.907773 10.110047 BFGS: 222 15:55:06 -82.908541 12.475929 BFGS: 223 15:55:06 -82.908993 3.572555 BFGS: 224 15:55:06 -82.909634 5.468312 BFGS: 225 15:55:06 -82.910779 6.210620 BFGS: 226 15:55:06 -82.911798 4.485749 BFGS: 227 15:55:07 -82.912502 1.518612 BFGS: 228 15:55:07 -82.912690 1.381714 BFGS: 229 15:55:07 -82.912711 1.605966 BFGS: 230 15:55:07 -82.912714 1.588215 BFGS: 231 15:55:07 -82.912717 1.603480 BFGS: 232 15:55:07 -82.912732 1.609761 BFGS: 233 15:55:07 -82.912766 1.638633 BFGS: 234 15:55:07 -82.912859 1.698876 BFGS: 235 15:55:07 -82.913095 1.998244 BFGS: 236 15:55:07 -82.913719 4.358196 BFGS: 237 15:55:07 -82.914084 48.493150 BFGS: 238 15:55:07 -82.914259 183.800709 BFGS: 239 15:55:07 -82.907346 1.928864 BFGS: 240 15:55:07 -82.912985 16.265138 BFGS: 241 15:55:07 -82.912611 45.489621 BFGS: 242 15:55:07 -82.915158 68.009599 BFGS: 243 15:55:07 -82.916275 82.795539 BFGS: 244 15:55:07 -82.905904 16.820858 BFGS: 245 15:55:07 -82.910298 40.190825 BFGS: 246 15:55:07 -82.889360 14.145989 BFGS: 247 15:55:07 -82.909430 34.414580 BFGS: 248 15:55:07 -82.892022 5.353354 BFGS: 249 15:55:07 -82.908283 25.128922 BFGS: 250 15:55:07 -82.887679 12.040542 BFGS: 251 15:55:07 -82.909098 31.163694 BFGS: 252 15:55:07 -82.887391 4.654801 BFGS: 253 15:55:07 -82.906766 20.629274 BFGS: 254 15:55:07 -82.885399 10.730670 BFGS: 255 15:55:07 -82.908623 28.204078 BFGS: 256 15:55:07 -82.883699 4.214539 BFGS: 257 15:55:08 -82.905584 18.286646 BFGS: 258 15:55:08 -82.882869 9.752058 BFGS: 259 15:55:08 -82.907963 25.424989 BFGS: 260 15:55:08 -82.880550 3.902681 BFGS: 261 15:55:08 -82.904655 16.862759 BFGS: 262 15:55:08 -82.880111 8.955715 BFGS: 263 15:55:08 -82.907135 22.919103 BFGS: 264 15:55:08 -82.877741 3.670608 BFGS: 265 15:55:08 -82.903917 15.927339 BFGS: 266 15:55:08 -82.877137 8.279380 BFGS: 267 15:55:08 -82.906160 20.709983 BFGS: 268 15:55:08 -82.875152 3.489803 BFGS: 269 15:55:08 -82.903329 15.279516 BFGS: 270 15:55:08 -82.873957 7.691900 BFGS: 271 15:55:08 -82.905057 18.783173 BFGS: 272 15:55:08 -82.872703 3.342802 BFGS: 273 15:55:08 -82.902854 14.810686 BFGS: 274 15:55:08 -82.870581 7.175195 BFGS: 275 15:55:08 -82.903843 17.109900 BFGS: 276 15:55:08 -82.870338 3.218783 BFGS: 277 15:55:08 -82.902465 14.456086 BFGS: 278 15:55:08 -82.867020 6.717214 BFGS: 279 15:55:08 -82.902535 15.657776 BFGS: 280 15:55:08 -82.868016 3.110934 BFGS: 281 15:55:09 -82.902139 14.174356 BFGS: 282 15:55:09 -82.863280 6.309034 BFGS: 283 15:55:09 -82.901146 14.395460 BFGS: 284 15:55:09 -82.865706 3.014899 BFGS: 285 15:55:09 -82.901859 13.937849 BFGS: 286 15:55:09 -82.859367 5.943607 BFGS: 287 15:55:09 -82.899686 13.294585 BFGS: 288 15:55:10 -82.863382 2.927857 BFGS: 289 15:55:10 -82.901609 13.727599 BFGS: 290 15:55:10 -82.855283 5.615156 BFGS: 291 15:55:10 -82.898165 12.330403 BFGS: 292 15:55:10 -82.861024 2.847966 BFGS: 293 15:55:10 -82.901377 13.530483 BFGS: 294 15:55:10 -82.851028 5.318863 BFGS: 295 15:55:11 -82.896589 11.481786 BFGS: 296 15:55:11 -82.858615 2.774019 BFGS: 297 15:55:11 -82.901153 13.337564 BFGS: 298 15:55:11 -82.846598 5.050664 BFGS: 299 15:55:11 -82.894962 10.730908 BFGS: 300 15:55:11 -82.856142 2.705219 BFGS: 301 15:55:11 -82.900932 13.142998 BFGS: 302 15:55:11 -82.841989 4.807116 BFGS: 303 15:55:11 -82.893288 10.062846 BFGS: 304 15:55:11 -82.853593 2.641024 BFGS: 305 15:55:11 -82.900706 12.943152 BFGS: 306 15:55:12 -82.837190 4.585302 BFGS: 307 15:55:12 -82.891569 9.465210 BFGS: 308 15:55:12 -82.850958 2.581060 BFGS: 309 15:55:12 -82.900472 12.736017 BFGS: 310 15:55:12 -82.832194 4.382743 BFGS: 311 15:55:12 -82.889804 8.927717 BFGS: 312 15:55:12 -82.848228 2.525061 BFGS: 313 15:55:12 -82.900227 12.520805 BFGS: 314 15:55:12 -82.826986 4.197332 BFGS: 315 15:55:12 -82.887994 8.441838 BFGS: 316 15:55:13 -82.845395 2.472822 BFGS: 317 15:55:13 -82.899968 12.297540 BFGS: 318 15:55:13 -82.821553 4.027276 BFGS: 319 15:55:13 -82.886137 8.000489 BFGS: 320 15:55:13 -82.842452 2.424182 BFGS: 321 15:55:13 -82.899693 12.066877 BFGS: 322 15:55:13 -82.815879 3.871040 BFGS: 323 15:55:13 -82.884231 7.597750 BFGS: 324 15:55:13 -82.839392 2.379006 BFGS: 325 15:55:13 -82.899401 11.829961 BFGS: 326 15:55:14 -82.809945 3.727314 BFGS: 327 15:55:14 -82.882274 7.228661 BFGS: 328 15:55:14 -82.836209 2.337179 BFGS: 329 15:55:14 -82.899092 11.588260 BFGS: 330 15:55:14 -82.803731 3.594975 BFGS: 331 15:55:14 -82.880263 6.889044 BFGS: 332 15:55:14 -82.832898 2.298590 BFGS: 333 15:55:14 -82.898766 11.343441 BFGS: 334 15:55:14 -82.797214 3.473060 BFGS: 335 15:55:14 -82.878193 6.575374 BFGS: 336 15:55:14 -82.829453 2.263135 BFGS: 337 15:55:14 -82.898423 11.097271 BFGS: 338 15:55:14 -82.790369 3.360744 BFGS: 339 15:55:14 -82.876061 6.284662 BFGS: 340 15:55:14 -82.825868 2.230711 BFGS: 341 15:55:14 -82.898064 10.851557 BFGS: 342 15:55:14 -82.783168 3.257322 BFGS: 343 15:55:14 -82.873862 6.014369 BFGS: 344 15:55:14 -82.822141 2.201213 BFGS: 345 15:55:14 -82.897690 10.608029 BFGS: 346 15:55:14 -82.775581 3.162187 BFGS: 347 15:55:15 -82.871589 5.762327 BFGS: 348 15:55:15 -82.818265 2.174521 BFGS: 349 15:55:15 -82.897302 10.368155 BFGS: 350 15:55:15 -82.767576 3.074822 BFGS: 351 15:55:15 -82.869239 5.526705 BFGS: 352 15:55:16 -82.814238 2.150520 BFGS: 353 15:55:16 -82.896902 10.133289 BFGS: 354 15:55:16 -82.759115 2.994785 BFGS: 355 15:55:16 -82.866805 5.305932 BFGS: 356 15:55:16 -82.810054 2.129100 BFGS: 357 15:55:16 -82.896493 9.904753 BFGS: 358 15:55:17 -82.750159 2.921697 BFGS: 359 15:55:17 -82.864280 5.098645 BFGS: 360 15:55:17 -82.805713 2.110152 BFGS: 361 15:55:17 -82.896075 9.683806 BFGS: 362 15:55:17 -82.740665 2.855231 BFGS: 363 15:55:17 -82.861659 4.903662 BFGS: 364 15:55:17 -82.801212 2.093564 BFGS: 365 15:55:17 -82.895654 9.471626 BFGS: 366 15:55:17 -82.730583 2.795112 BFGS: 367 15:55:17 -82.858932 4.719957 BFGS: 368 15:55:18 -82.796550 2.079224 BFGS: 369 15:55:18 -82.895230 9.269284 BFGS: 370 15:55:18 -82.719862 2.741102 BFGS: 371 15:55:18 -82.856093 4.546645 BFGS: 372 15:55:18 -82.791728 2.067020 BFGS: 373 15:55:18 -82.894810 9.077766 BFGS: 374 15:55:18 -82.708442 2.693005 BFGS: 375 15:55:18 -82.853133 4.382957 BFGS: 376 15:55:18 -82.786748 2.056837 BFGS: 377 15:55:18 -82.894396 8.897983 BFGS: 378 15:55:18 -82.696260 2.650654 BFGS: 379 15:55:18 -82.850043 4.228226 BFGS: 380 15:55:18 -82.781614 2.048563 BFGS: 381 15:55:19 -82.893993 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2.865125 BFGS: 9669 15:57:14 -82.856093 7.871158 BFGS: 9670 15:57:14 -82.670401 2.879985 BFGS: 9671 15:57:14 -82.856915 7.821399 BFGS: 9672 15:57:14 -82.669263 2.865545 BFGS: 9673 15:57:14 -82.856091 7.873246 BFGS: 9674 15:57:14 -82.670400 2.880419 BFGS: 9675 15:57:14 -82.856913 7.823536 BFGS: 9676 15:57:14 -82.669262 2.865965 BFGS: 9677 15:57:14 -82.856089 7.875334 BFGS: 9678 15:57:14 -82.670399 2.880852 BFGS: 9679 15:57:14 -82.856912 7.825672 BFGS: 9680 15:57:14 -82.669260 2.866386 BFGS: 9681 15:57:14 -82.856088 7.877422 BFGS: 9682 15:57:14 -82.670398 2.881285 BFGS: 9683 15:57:14 -82.856910 7.827809 BFGS: 9684 15:57:14 -82.669258 2.866806 BFGS: 9685 15:57:14 -82.856086 7.879511 BFGS: 9686 15:57:14 -82.670397 2.881719 BFGS: 9687 15:57:14 -82.856909 7.829947 BFGS: 9688 15:57:14 -82.669257 2.867227 BFGS: 9689 15:57:14 -82.856084 7.881601 BFGS: 9690 15:57:14 -82.670395 2.882153 BFGS: 9691 15:57:14 -82.856907 7.832085 BFGS: 9692 15:57:14 -82.669255 2.867648 BFGS: 9693 15:57:14 -82.856082 7.883690 BFGS: 9694 15:57:14 -82.670394 2.882587 BFGS: 9695 15:57:14 -82.856906 7.834223 BFGS: 9696 15:57:14 -82.669253 2.868069 BFGS: 9697 15:57:14 -82.856080 7.885780 BFGS: 9698 15:57:14 -82.670393 2.883021 BFGS: 9699 15:57:14 -82.856904 7.836362 BFGS: 9700 15:57:14 -82.669251 2.868490 BFGS: 9701 15:57:14 -82.856078 7.887871 BFGS: 9702 15:57:14 -82.670392 2.883455 BFGS: 9703 15:57:14 -82.856903 7.838501 BFGS: 9704 15:57:14 -82.669250 2.868911 BFGS: 9705 15:57:14 -82.856076 7.889962 BFGS: 9706 15:57:14 -82.670391 2.883889 BFGS: 9707 15:57:14 -82.856901 7.840641 BFGS: 9708 15:57:14 -82.669248 2.869332 BFGS: 9709 15:57:14 -82.856074 7.892053 BFGS: 9710 15:57:14 -82.670390 2.884324 BFGS: 9711 15:57:14 -82.856900 7.842781 BFGS: 9712 15:57:14 -82.669246 2.869754 BFGS: 9713 15:57:14 -82.856072 7.894145 BFGS: 9714 15:57:14 -82.670389 2.884758 BFGS: 9715 15:57:14 -82.856898 7.844922 BFGS: 9716 15:57:14 -82.669245 2.870175 BFGS: 9717 15:57:14 -82.856070 7.896237 BFGS: 9718 15:57:14 -82.670388 2.885193 BFGS: 9719 15:57:14 -82.856897 7.847063 BFGS: 9720 15:57:14 -82.669243 2.870597 BFGS: 9721 15:57:14 -82.856068 7.898330 BFGS: 9722 15:57:14 -82.670386 2.885628 BFGS: 9723 15:57:14 -82.856895 7.849204 BFGS: 9724 15:57:14 -82.669241 2.871019 BFGS: 9725 15:57:14 -82.856066 7.900423 BFGS: 9726 15:57:14 -82.670385 2.886063 BFGS: 9727 15:57:14 -82.856893 7.851346 BFGS: 9728 15:57:14 -82.669240 2.871441 BFGS: 9729 15:57:14 -82.856064 7.902516 BFGS: 9730 15:57:14 -82.670384 2.886498 BFGS: 9731 15:57:14 -82.856892 7.853489 BFGS: 9732 15:57:14 -82.669238 2.871863 BFGS: 9733 15:57:14 -82.856062 7.904610 BFGS: 9734 15:57:14 -82.670383 2.886933 BFGS: 9735 15:57:14 -82.856890 7.855631 BFGS: 9736 15:57:14 -82.669236 2.872285 BFGS: 9737 15:57:14 -82.856060 7.906704 BFGS: 9738 15:57:15 -82.670382 2.887369 BFGS: 9739 15:57:15 -82.856889 7.857775 BFGS: 9740 15:57:15 -82.669235 2.872707 BFGS: 9741 15:57:15 -82.856058 7.908799 BFGS: 9742 15:57:15 -82.670381 2.887804 BFGS: 9743 15:57:15 -82.856887 7.859918 BFGS: 9744 15:57:15 -82.669233 2.873130 BFGS: 9745 15:57:15 -82.856056 7.910894 BFGS: 9746 15:57:15 -82.670380 2.888240 BFGS: 9747 15:57:15 -82.856886 7.862062 BFGS: 9748 15:57:15 -82.669231 2.873553 BFGS: 9749 15:57:15 -82.856054 7.912990 BFGS: 9750 15:57:15 -82.670379 2.888676 BFGS: 9751 15:57:15 -82.856884 7.864207 BFGS: 9752 15:57:15 -82.669229 2.873975 BFGS: 9753 15:57:15 -82.856053 7.915086 BFGS: 9754 15:57:15 -82.670377 2.889111 BFGS: 9755 15:57:15 -82.856883 7.866352 BFGS: 9756 15:57:15 -82.669228 2.874398 BFGS: 9757 15:57:15 -82.856051 7.917182 BFGS: 9758 15:57:15 -82.670376 2.889548 BFGS: 9759 15:57:15 -82.856881 7.868497 BFGS: 9760 15:57:15 -82.669226 2.874821 BFGS: 9761 15:57:15 -82.856049 7.919279 BFGS: 9762 15:57:15 -82.670375 2.889984 BFGS: 9763 15:57:15 -82.856880 7.870643 BFGS: 9764 15:57:15 -82.669224 2.875244 BFGS: 9765 15:57:15 -82.856047 7.921376 BFGS: 9766 15:57:15 -82.670374 2.890420 BFGS: 9767 15:57:15 -82.856878 7.872790 BFGS: 9768 15:57:15 -82.669223 2.875668 BFGS: 9769 15:57:15 -82.856045 7.923473 BFGS: 9770 15:57:15 -82.670373 2.890857 BFGS: 9771 15:57:15 -82.856877 7.874936 BFGS: 9772 15:57:15 -82.669221 2.876091 BFGS: 9773 15:57:15 -82.856043 7.925571 BFGS: 9774 15:57:15 -82.670372 2.891293 BFGS: 9775 15:57:15 -82.856875 7.877084 BFGS: 9776 15:57:15 -82.669219 2.876515 BFGS: 9777 15:57:15 -82.856041 7.927670 BFGS: 9778 15:57:15 -82.670371 2.891730 BFGS: 9779 15:57:15 -82.856873 7.879231 BFGS: 9780 15:57:15 -82.669217 2.876938 BFGS: 9781 15:57:15 -82.856039 7.929769 BFGS: 9782 15:57:15 -82.670370 2.892167 BFGS: 9783 15:57:15 -82.856872 7.881379 BFGS: 9784 15:57:15 -82.669216 2.877362 BFGS: 9785 15:57:15 -82.856037 7.931868 BFGS: 9786 15:57:15 -82.670368 2.892604 BFGS: 9787 15:57:15 -82.856870 7.883528 BFGS: 9788 15:57:15 -82.669214 2.877786 BFGS: 9789 15:57:15 -82.856035 7.933967 BFGS: 9790 15:57:15 -82.670367 2.893041 BFGS: 9791 15:57:15 -82.856869 7.885677 BFGS: 9792 15:57:15 -82.669212 2.878210 BFGS: 9793 15:57:15 -82.856033 7.936067 BFGS: 9794 15:57:15 -82.670366 2.893478 BFGS: 9795 15:57:15 -82.856867 7.887826 BFGS: 9796 15:57:15 -82.669211 2.878634 BFGS: 9797 15:57:15 -82.856031 7.938168 BFGS: 9798 15:57:15 -82.670365 2.893916 BFGS: 9799 15:57:15 -82.856866 7.889976 BFGS: 9800 15:57:15 -82.669209 2.879058 BFGS: 9801 15:57:15 -82.856029 7.940269 BFGS: 9802 15:57:15 -82.670364 2.894353 BFGS: 9803 15:57:15 -82.856864 7.892126 BFGS: 9804 15:57:15 -82.669207 2.879483 BFGS: 9805 15:57:15 -82.856027 7.942370 BFGS: 9806 15:57:15 -82.670363 2.894791 BFGS: 9807 15:57:15 -82.856863 7.894277 BFGS: 9808 15:57:15 -82.669206 2.879907 BFGS: 9809 15:57:15 -82.856025 7.944472 BFGS: 9810 15:57:15 -82.670362 2.895229 BFGS: 9811 15:57:15 -82.856861 7.896428 BFGS: 9812 15:57:15 -82.669204 2.880332 BFGS: 9813 15:57:15 -82.856023 7.946574 BFGS: 9814 15:57:15 -82.670361 2.895667 BFGS: 9815 15:57:15 -82.856860 7.898580 BFGS: 9816 15:57:15 -82.669202 2.880757 BFGS: 9817 15:57:15 -82.856021 7.948676 BFGS: 9818 15:57:15 -82.670359 2.896105 BFGS: 9819 15:57:15 -82.856858 7.900732 BFGS: 9820 15:57:15 -82.669200 2.881182 BFGS: 9821 15:57:15 -82.856019 7.950779 BFGS: 9822 15:57:15 -82.670358 2.896543 BFGS: 9823 15:57:15 -82.856856 7.902884 BFGS: 9824 15:57:15 -82.669199 2.881607 BFGS: 9825 15:57:15 -82.856017 7.952883 BFGS: 9826 15:57:15 -82.670357 2.896981 BFGS: 9827 15:57:15 -82.856855 7.905037 BFGS: 9828 15:57:15 -82.669197 2.882032 BFGS: 9829 15:57:15 -82.856015 7.954986 BFGS: 9830 15:57:15 -82.670356 2.897420 BFGS: 9831 15:57:15 -82.856853 7.907190 BFGS: 9832 15:57:15 -82.669195 2.882458 BFGS: 9833 15:57:15 -82.856013 7.957091 BFGS: 9834 15:57:15 -82.670355 2.897858 BFGS: 9835 15:57:15 -82.856852 7.909344 BFGS: 9836 15:57:15 -82.669193 2.882883 BFGS: 9837 15:57:15 -82.856011 7.959195 BFGS: 9838 15:57:15 -82.670354 2.898297 BFGS: 9839 15:57:15 -82.856850 7.911498 BFGS: 9840 15:57:15 -82.669192 2.883309 BFGS: 9841 15:57:15 -82.856009 7.961300 BFGS: 9842 15:57:15 -82.670353 2.898736 BFGS: 9843 15:57:15 -82.856849 7.913653 BFGS: 9844 15:57:15 -82.669190 2.883734 BFGS: 9845 15:57:15 -82.856007 7.963405 BFGS: 9846 15:57:15 -82.670351 2.899175 BFGS: 9847 15:57:15 -82.856847 7.915808 BFGS: 9848 15:57:15 -82.669188 2.884160 BFGS: 9849 15:57:15 -82.856005 7.965511 BFGS: 9850 15:57:15 -82.670350 2.899614 BFGS: 9851 15:57:15 -82.856846 7.917964 BFGS: 9852 15:57:15 -82.669187 2.884586 BFGS: 9853 15:57:15 -82.856003 7.967617 BFGS: 9854 15:57:15 -82.670349 2.900054 BFGS: 9855 15:57:15 -82.856844 7.920120 BFGS: 9856 15:57:15 -82.669185 2.885012 BFGS: 9857 15:57:15 -82.856001 7.969724 BFGS: 9858 15:57:15 -82.670348 2.900493 BFGS: 9859 15:57:15 -82.856842 7.922276 BFGS: 9860 15:57:15 -82.669183 2.885439 BFGS: 9861 15:57:15 -82.855999 7.971831 BFGS: 9862 15:57:15 -82.670347 2.900933 BFGS: 9863 15:57:15 -82.856841 7.924433 BFGS: 9864 15:57:15 -82.669181 2.885865 BFGS: 9865 15:57:15 -82.855997 7.973939 BFGS: 9866 15:57:15 -82.670346 2.901372 BFGS: 9867 15:57:15 -82.856839 7.926590 BFGS: 9868 15:57:15 -82.669180 2.886292 BFGS: 9869 15:57:15 -82.855995 7.976046 BFGS: 9870 15:57:15 -82.670345 2.901812 BFGS: 9871 15:57:15 -82.856838 7.928748 BFGS: 9872 15:57:15 -82.669178 2.886718 BFGS: 9873 15:57:15 -82.855993 7.978155 BFGS: 9874 15:57:15 -82.670343 2.902252 BFGS: 9875 15:57:15 -82.856836 7.930906 BFGS: 9876 15:57:15 -82.669176 2.887145 BFGS: 9877 15:57:15 -82.855991 7.980263 BFGS: 9878 15:57:15 -82.670342 2.902692 BFGS: 9879 15:57:15 -82.856835 7.933065 BFGS: 9880 15:57:16 -82.669175 2.887572 BFGS: 9881 15:57:16 -82.855989 7.982372 BFGS: 9882 15:57:16 -82.670341 2.903133 BFGS: 9883 15:57:16 -82.856833 7.935224 BFGS: 9884 15:57:16 -82.669173 2.887999 BFGS: 9885 15:57:16 -82.855988 7.984482 BFGS: 9886 15:57:16 -82.670340 2.903573 BFGS: 9887 15:57:16 -82.856832 7.937383 BFGS: 9888 15:57:16 -82.669171 2.888426 BFGS: 9889 15:57:16 -82.855986 7.986592 BFGS: 9890 15:57:16 -82.670339 2.904013 BFGS: 9891 15:57:16 -82.856830 7.939543 BFGS: 9892 15:57:16 -82.669169 2.888853 BFGS: 9893 15:57:16 -82.855984 7.988702 BFGS: 9894 15:57:16 -82.670338 2.904454 BFGS: 9895 15:57:16 -82.856828 7.941703 BFGS: 9896 15:57:16 -82.669168 2.889281 BFGS: 9897 15:57:16 -82.855982 7.990813 BFGS: 9898 15:57:16 -82.670337 2.904895 BFGS: 9899 15:57:16 -82.856827 7.943864 BFGS: 9900 15:57:16 -82.669166 2.889708 BFGS: 9901 15:57:16 -82.855980 7.992924 BFGS: 9902 15:57:16 -82.670335 2.905336 BFGS: 9903 15:57:16 -82.856825 7.946025 BFGS: 9904 15:57:16 -82.669164 2.890136 BFGS: 9905 15:57:16 -82.855978 7.995036 BFGS: 9906 15:57:16 -82.670334 2.905777 BFGS: 9907 15:57:16 -82.856824 7.948187 BFGS: 9908 15:57:16 -82.669162 2.890564 BFGS: 9909 15:57:16 -82.855976 7.997148 BFGS: 9910 15:57:16 -82.670333 2.906218 BFGS: 9911 15:57:16 -82.856822 7.950349 BFGS: 9912 15:57:16 -82.669161 2.890992 BFGS: 9913 15:57:16 -82.855974 7.999260 BFGS: 9914 15:57:16 -82.670332 2.906659 BFGS: 9915 15:57:16 -82.856821 7.952512 BFGS: 9916 15:57:16 -82.669159 2.891420 BFGS: 9917 15:57:16 -82.855972 8.001373 BFGS: 9918 15:57:16 -82.670331 2.907101 BFGS: 9919 15:57:16 -82.856819 7.954675 BFGS: 9920 15:57:16 -82.669157 2.891848 BFGS: 9921 15:57:16 -82.855970 8.003486 BFGS: 9922 15:57:16 -82.670330 2.907543 BFGS: 9923 15:57:16 -82.856817 7.956838 BFGS: 9924 15:57:16 -82.669155 2.892276 BFGS: 9925 15:57:16 -82.855968 8.005600 BFGS: 9926 15:57:16 -82.670329 2.907984 BFGS: 9927 15:57:16 -82.856816 7.959002 BFGS: 9928 15:57:16 -82.669154 2.892705 BFGS: 9929 15:57:16 -82.855966 8.007714 BFGS: 9930 15:57:16 -82.670327 2.908426 BFGS: 9931 15:57:16 -82.856814 7.961166 BFGS: 9932 15:57:16 -82.669152 2.893133 BFGS: 9933 15:57:16 -82.855964 8.009828 BFGS: 9934 15:57:16 -82.670326 2.908868 BFGS: 9935 15:57:16 -82.856813 7.963331 BFGS: 9936 15:57:16 -82.669150 2.893562 BFGS: 9937 15:57:16 -82.855962 8.011943 BFGS: 9938 15:57:16 -82.670325 2.909310 BFGS: 9939 15:57:16 -82.856811 7.965496 BFGS: 9940 15:57:16 -82.669148 2.893991 BFGS: 9941 15:57:16 -82.855960 8.014058 BFGS: 9942 15:57:16 -82.670324 2.909753 BFGS: 9943 15:57:16 -82.856810 7.967662 BFGS: 9944 15:57:16 -82.669147 2.894420 BFGS: 9945 15:57:16 -82.855958 8.016174 BFGS: 9946 15:57:16 -82.670323 2.910195 BFGS: 9947 15:57:16 -82.856808 7.969828 BFGS: 9948 15:57:16 -82.669145 2.894849 BFGS: 9949 15:57:16 -82.855956 8.018290 BFGS: 9950 15:57:16 -82.670322 2.910638 BFGS: 9951 15:57:16 -82.856806 7.971994 BFGS: 9952 15:57:16 -82.669143 2.895278 BFGS: 9953 15:57:16 -82.855954 8.020406 BFGS: 9954 15:57:16 -82.670320 2.911080 BFGS: 9955 15:57:16 -82.856805 7.974161 BFGS: 9956 15:57:16 -82.669141 2.895708 BFGS: 9957 15:57:16 -82.855952 8.022523 BFGS: 9958 15:57:16 -82.670319 2.911523 BFGS: 9959 15:57:16 -82.856803 7.976329 BFGS: 9960 15:57:16 -82.669140 2.896137 BFGS: 9961 15:57:16 -82.855950 8.024640 BFGS: 9962 15:57:16 -82.670318 2.911966 BFGS: 9963 15:57:16 -82.856802 7.978496 BFGS: 9964 15:57:16 -82.669138 2.896567 BFGS: 9965 15:57:16 -82.855948 8.026758 BFGS: 9966 15:57:16 -82.670317 2.912409 BFGS: 9967 15:57:16 -82.856800 7.980665 BFGS: 9968 15:57:16 -82.669136 2.896996 BFGS: 9969 15:57:16 -82.855946 8.028876 BFGS: 9970 15:57:16 -82.670316 2.912852 BFGS: 9971 15:57:16 -82.856799 7.982833 BFGS: 9972 15:57:16 -82.669134 2.897426 BFGS: 9973 15:57:16 -82.855944 8.030995 BFGS: 9974 15:57:16 -82.670315 2.913296 BFGS: 9975 15:57:16 -82.856797 7.985002 BFGS: 9976 15:57:16 -82.669133 2.897856 BFGS: 9977 15:57:16 -82.855942 8.033114 BFGS: 9978 15:57:16 -82.670314 2.913739 BFGS: 9979 15:57:16 -82.856795 7.987172 BFGS: 9980 15:57:16 -82.669131 2.898286 BFGS: 9981 15:57:16 -82.855940 8.035233 BFGS: 9982 15:57:16 -82.670312 2.914183 BFGS: 9983 15:57:16 -82.856794 7.989342 BFGS: 9984 15:57:16 -82.669129 2.898717 BFGS: 9985 15:57:16 -82.855938 8.037353 BFGS: 9986 15:57:16 -82.670311 2.914627 BFGS: 9987 15:57:16 -82.856792 7.991512 BFGS: 9988 15:57:16 -82.669127 2.899147 BFGS: 9989 15:57:16 -82.855936 8.039473 BFGS: 9990 15:57:16 -82.670310 2.915070 BFGS: 9991 15:57:16 -82.856791 7.993683 BFGS: 9992 15:57:16 -82.669126 2.899578 BFGS: 9993 15:57:16 -82.855933 8.041593 BFGS: 9994 15:57:16 -82.670309 2.915514 BFGS: 9995 15:57:16 -82.856789 7.995854 BFGS: 9996 15:57:16 -82.669124 2.900008 BFGS: 9997 15:57:16 -82.855931 8.043714 BFGS: 9998 15:57:16 -82.670308 2.915959 BFGS: 9999 15:57:16 -82.856788 7.998026 BFGS: 10000 15:57:16 -82.669122 2.900439 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.256250549946559 eV/Angstrom Maximum stress component: 0.002826144289869829 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.07811507 0.25 0.93283543] [0.92188493 0.75 0.06716457] [0.79925365 0.25 0.73000611] [0.20074635 0.75 0.26999389] [0.49323963 0.25 0.06098697] [0.50676037 0.75 0.93901303] [0.29495006 0.25 0.53659968] [0.70504994 0.75 0.46340032] [0.30487248 0.25 0.7679835 ] [0.69512752 0.75 0.2320165 ] [0.30710465 0.25 0.77462737] [0.69289535 0.75 0.22537263]] cellpar = Cell([[4.629399747963775, 1.5265299834166916e-17, -0.5456182588828227], [-9.291152113520174e-18, 3.906515788610728, -9.907011997997614e-18], [0.5056084417756537, -3.1587488663657776e-17, 8.296493433453893]]) forces = [[ 1.99257161e-02 1.11233841e-19 -1.37888449e-02] [-1.99257161e-02 -1.11233841e-19 1.37888449e-02] [-1.19697143e-02 -1.01239541e-20 -5.96312765e-03] [ 1.19697143e-02 1.01239541e-20 5.96312765e-03] [-1.54854281e-02 1.49759952e-19 -4.86366432e-02] [ 1.54854281e-02 -1.49759952e-19 4.86366432e-02] [-8.61547789e-03 -1.36491377e-19 2.81737641e-02] [ 8.61547789e-03 1.36491377e-19 -2.81737641e-02] [-1.92747727e+00 -1.84106253e-17 3.25625055e+00] [ 1.92747727e+00 1.84106253e-17 -3.25625055e+00] [ 1.95826790e+00 1.81646868e-17 -3.17256903e+00] [-1.95826790e+00 -1.81646868e-17 3.17256903e+00]] stress = [8.75348485e-04 1.08573536e-03 2.82614429e-03 3.51913529e-21 1.51330550e-03 1.87940454e-22] energy per atom = -6.889093516632716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0