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_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_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 14:54:07 -144.311358 3.241673 BFGS: 1 14:54:07 -144.753622 2.398935 BFGS: 2 14:54:07 -145.115740 1.880784 BFGS: 3 14:54:07 -145.388274 1.275882 BFGS: 4 14:54:07 -145.599096 0.879619 BFGS: 5 14:54:07 -145.770598 0.919583 BFGS: 6 14:54:07 -145.916193 0.881352 BFGS: 7 14:54:07 -146.042971 0.805594 BFGS: 8 14:54:07 -146.150375 0.726082 BFGS: 9 14:54:07 -146.232130 0.589182 BFGS: 10 14:54:07 -146.299844 0.502997 BFGS: 11 14:54:07 -146.347926 0.559334 BFGS: 12 14:54:07 -146.397219 0.560609 BFGS: 13 14:54:07 -146.442750 0.541986 BFGS: 14 14:54:07 -146.501046 0.727110 BFGS: 15 14:54:07 -146.555100 0.753876 BFGS: 16 14:54:07 -146.607239 0.646284 BFGS: 17 14:54:07 -146.655791 0.539875 BFGS: 18 14:54:07 -146.700420 0.680732 BFGS: 19 14:54:07 -146.743525 0.751124 BFGS: 20 14:54:07 -146.788192 0.736270 BFGS: 21 14:54:07 -146.836619 0.640776 BFGS: 22 14:54:07 -146.889652 0.577833 BFGS: 23 14:54:07 -146.945224 0.669817 BFGS: 24 14:54:08 -147.000581 0.728891 BFGS: 25 14:54:08 -147.055126 0.767157 BFGS: 26 14:54:08 -147.109476 0.794374 BFGS: 27 14:54:08 -147.164226 0.826785 BFGS: 28 14:54:08 -147.219984 0.859847 BFGS: 29 14:54:08 -147.277186 0.888132 BFGS: 30 14:54:08 -147.336087 0.913107 BFGS: 31 14:54:08 -147.396844 0.935831 BFGS: 32 14:54:08 -147.459212 0.956568 BFGS: 33 14:54:08 -147.522580 1.026701 BFGS: 34 14:54:08 -147.586799 1.125780 BFGS: 35 14:54:08 -147.651615 1.228465 BFGS: 36 14:54:08 -147.717303 1.335064 BFGS: 37 14:54:08 -147.783984 1.445453 BFGS: 38 14:54:08 -147.851873 1.559505 BFGS: 39 14:54:08 -147.920750 1.677134 BFGS: 40 14:54:08 -147.990325 1.798115 BFGS: 41 14:54:08 -148.061233 1.922371 BFGS: 42 14:54:08 -148.132952 2.049781 BFGS: 43 14:54:08 -148.205123 2.180060 BFGS: 44 14:54:08 -148.277674 2.313018 BFGS: 45 14:54:08 -148.350572 2.448233 BFGS: 46 14:54:08 -148.423659 2.585322 BFGS: 47 14:54:08 -148.496444 2.723558 BFGS: 48 14:54:08 -148.568779 2.862604 BFGS: 49 14:54:08 -148.639842 3.000893 BFGS: 50 14:54:08 -148.709308 3.138223 BFGS: 51 14:54:08 -148.776510 3.271296 BFGS: 52 14:54:08 -148.838704 3.395644 BFGS: 53 14:54:08 -148.896493 3.506366 BFGS: 54 14:54:08 -148.949797 3.607481 BFGS: 55 14:54:08 -149.000177 3.681587 BFGS: 56 14:54:08 -149.045862 3.764121 BFGS: 57 14:54:08 -149.091423 3.801847 BFGS: 58 14:54:08 -149.136059 3.838274 BFGS: 59 14:54:08 -149.182123 3.852401 BFGS: 60 14:54:08 -149.229858 3.852351 BFGS: 61 14:54:08 -149.279308 3.838625 BFGS: 62 14:54:08 -149.329774 3.813662 BFGS: 63 14:54:08 -149.380966 3.779079 BFGS: 64 14:54:08 -149.432658 3.736477 BFGS: 65 14:54:08 -149.484463 3.686902 BFGS: 66 14:54:08 -149.536949 3.630517 BFGS: 67 14:54:08 -149.590503 3.566496 BFGS: 68 14:54:08 -149.646894 3.492176 BFGS: 69 14:54:08 -149.708343 3.404341 BFGS: 70 14:54:08 -149.780803 3.295684 BFGS: 71 14:54:08 -149.873868 3.155241 BFGS: 72 14:54:08 -150.003952 2.966420 BFGS: 73 14:54:08 -150.194208 2.705745 BFGS: 74 14:54:08 -150.395439 2.457490 BFGS: 75 14:54:08 -150.566424 2.277877 BFGS: 76 14:54:08 -150.720837 2.139591 BFGS: 77 14:54:08 -150.865851 2.028093 BFGS: 78 14:54:08 -151.001540 1.936757 BFGS: 79 14:54:08 -151.131221 1.903988 BFGS: 80 14:54:08 -151.251578 1.876781 BFGS: 81 14:54:08 -151.367256 1.821221 BFGS: 82 14:54:08 -151.473315 1.784156 BFGS: 83 14:54:08 -151.577216 1.704164 BFGS: 84 14:54:08 -151.668752 1.671787 BFGS: 85 14:54:08 -151.760803 1.585628 BFGS: 86 14:54:08 -151.839475 1.558581 BFGS: 87 14:54:08 -151.919201 1.528944 BFGS: 88 14:54:08 -151.988292 1.504843 BFGS: 89 14:54:08 -152.055882 1.478113 BFGS: 90 14:54:08 -152.116457 1.454234 BFGS: 91 14:54:08 -152.174316 1.428228 BFGS: 92 14:54:08 -152.227100 1.403162 BFGS: 93 14:54:08 -152.277101 1.376258 BFGS: 94 14:54:08 -152.323225 1.349118 BFGS: 95 14:54:08 -152.366674 1.320177 BFGS: 96 14:54:08 -152.407125 1.290121 BFGS: 97 14:54:08 -152.445732 1.258310 BFGS: 98 14:54:08 -152.482216 1.225007 BFGS: 99 14:54:08 -152.516810 1.189553 BFGS: 100 14:54:08 -152.550290 1.152257 BFGS: 101 14:54:08 -152.582846 1.112542 BFGS: 102 14:54:08 -152.614577 1.070677 BFGS: 103 14:54:08 -152.646328 1.026125 BFGS: 104 14:54:08 -152.678236 0.979045 BFGS: 105 14:54:08 -152.710879 0.928926 BFGS: 106 14:54:08 -152.744187 0.875864 BFGS: 107 14:54:08 -152.778382 0.819437 BFGS: 108 14:54:08 -152.813440 0.760959 BFGS: 109 14:54:08 -152.847537 0.702953 BFGS: 110 14:54:08 -152.881303 0.645735 BFGS: 111 14:54:08 -152.914478 0.589671 BFGS: 112 14:54:08 -152.946928 0.535434 BFGS: 113 14:54:08 -152.979090 0.527025 BFGS: 114 14:54:08 -153.010279 0.543237 BFGS: 115 14:54:08 -153.040369 0.557128 BFGS: 116 14:54:08 -153.068981 0.568584 BFGS: 117 14:54:08 -153.096361 0.577691 BFGS: 118 14:54:08 -153.122075 0.584481 BFGS: 119 14:54:08 -153.146851 0.589171 BFGS: 120 14:54:08 -153.170099 0.591778 BFGS: 121 14:54:08 -153.192714 0.593033 BFGS: 122 14:54:08 -153.215154 0.593682 BFGS: 123 14:54:08 -153.237702 0.594554 BFGS: 124 14:54:08 -153.261717 0.596940 BFGS: 125 14:54:08 -153.287662 0.617081 BFGS: 126 14:54:08 -153.315530 0.684966 BFGS: 127 14:54:08 -153.345693 0.747886 BFGS: 128 14:54:08 -153.377636 0.806834 BFGS: 129 14:54:08 -153.411628 0.862509 BFGS: 130 14:54:08 -153.447500 0.916098 BFGS: 131 14:54:08 -153.484463 0.968010 BFGS: 132 14:54:08 -153.523246 1.019094 BFGS: 133 14:54:08 -153.563256 1.069254 BFGS: 134 14:54:08 -153.604923 1.118989 BFGS: 135 14:54:08 -153.648409 1.167757 BFGS: 136 14:54:08 -153.693909 1.215945 BFGS: 137 14:54:08 -153.740783 1.262522 BFGS: 138 14:54:08 -153.789889 1.313147 BFGS: 139 14:54:08 -153.841464 1.367164 BFGS: 140 14:54:08 -153.895637 1.417972 BFGS: 141 14:54:08 -153.952723 1.467374 BFGS: 142 14:54:08 -154.013311 1.511807 BFGS: 143 14:54:08 -154.076901 1.554371 BFGS: 144 14:54:08 -154.145062 1.589359 BFGS: 145 14:54:08 -154.209614 1.643893 BFGS: 146 14:54:08 -154.271377 1.747330 BFGS: 147 14:54:08 -154.330188 1.783362 BFGS: 148 14:54:08 -154.388627 1.882519 BFGS: 149 14:54:08 -154.445939 1.904266 BFGS: 150 14:54:08 -154.504582 1.990059 BFGS: 151 14:54:08 -154.563871 2.015618 BFGS: 152 14:54:08 -154.625732 2.082072 BFGS: 153 14:54:08 -154.688982 2.115885 BFGS: 154 14:54:08 -154.755690 2.168966 BFGS: 155 14:54:08 -154.824685 2.207357 BFGS: 156 14:54:08 -154.897199 2.253361 BFGS: 157 14:54:08 -154.973123 2.292596 BFGS: 158 14:54:08 -155.053496 2.333153 BFGS: 159 14:54:08 -155.138916 2.368189 BFGS: 160 14:54:08 -155.231116 2.397856 BFGS: 161 14:54:08 -155.330409 2.413673 BFGS: 162 14:54:08 -155.440468 2.407495 BFGS: 163 14:54:08 -155.571676 2.358227 BFGS: 164 14:54:08 -155.747190 2.217877 BFGS: 165 14:54:08 -155.967161 1.936318 BFGS: 166 14:54:08 -156.170655 1.648385 BFGS: 167 14:54:08 -156.338427 1.450686 BFGS: 168 14:54:08 -156.499664 1.287240 BFGS: 169 14:54:08 -156.657210 1.134068 BFGS: 170 14:54:08 -156.807244 1.032588 BFGS: 171 14:54:08 -156.946330 1.013563 BFGS: 172 14:54:08 -157.070956 0.988243 BFGS: 173 14:54:08 -157.177242 0.934584 BFGS: 174 14:54:08 -157.261499 0.854755 BFGS: 175 14:54:08 -157.327230 0.750216 BFGS: 176 14:54:08 -157.375872 0.630041 BFGS: 177 14:54:08 -157.412128 0.615410 BFGS: 178 14:54:08 -157.434926 0.614170 BFGS: 179 14:54:08 -157.459193 0.639481 BFGS: 180 14:54:08 -157.478695 0.617230 BFGS: 181 14:54:08 -157.492891 0.626607 BFGS: 182 14:54:08 -157.507091 0.613653 BFGS: 183 14:54:08 -157.532799 0.606637 BFGS: 184 14:54:08 -157.562501 0.618578 BFGS: 185 14:54:08 -157.595955 0.673015 BFGS: 186 14:54:08 -157.620924 0.746816 BFGS: 187 14:54:08 -157.643147 0.795561 BFGS: 188 14:54:08 -157.678936 0.830038 BFGS: 189 14:54:08 -157.712885 0.833746 BFGS: 190 14:54:08 -157.746811 0.822498 BFGS: 191 14:54:08 -157.779693 0.801961 BFGS: 192 14:54:08 -157.810426 0.773404 BFGS: 193 14:54:08 -157.836375 0.736634 BFGS: 194 14:54:08 -157.856244 0.689426 BFGS: 195 14:54:08 -157.869307 0.623215 BFGS: 196 14:54:08 -157.875702 0.582148 BFGS: 197 14:54:08 -157.893169 0.462695 BFGS: 198 14:54:08 -157.912867 0.396096 BFGS: 199 14:54:08 -157.929872 0.329704 BFGS: 200 14:54:08 -157.939624 0.163421 BFGS: 201 14:54:08 -157.941461 0.163482 BFGS: 202 14:54:08 -157.942871 0.154934 BFGS: 203 14:54:08 -157.944579 0.135715 BFGS: 204 14:54:08 -157.947488 0.130968 BFGS: 205 14:54:08 -157.950583 0.124254 BFGS: 206 14:54:08 -157.952659 0.072477 BFGS: 207 14:54:08 -157.953600 0.052900 BFGS: 208 14:54:08 -157.954009 0.049156 BFGS: 209 14:54:08 -157.954422 0.041569 BFGS: 210 14:54:08 -157.954783 0.052093 BFGS: 211 14:54:08 -157.955155 0.065589 BFGS: 212 14:54:08 -157.955604 0.079922 BFGS: 213 14:54:08 -157.956559 0.091050 BFGS: 214 14:54:08 -157.957631 0.101578 BFGS: 215 14:54:08 -157.958758 0.100294 BFGS: 216 14:54:08 -157.959746 0.081004 BFGS: 217 14:54:08 -157.960300 0.050214 BFGS: 218 14:54:08 -157.960574 0.027198 BFGS: 219 14:54:08 -157.960636 0.024732 BFGS: 220 14:54:08 -157.960675 0.023903 BFGS: 221 14:54:09 -157.960700 0.024074 BFGS: 222 14:54:09 -157.960723 0.025062 BFGS: 223 14:54:09 -157.960756 0.026487 BFGS: 224 14:54:09 -157.960866 0.027389 BFGS: 225 14:54:09 -157.961054 0.025186 BFGS: 226 14:54:09 -157.961123 0.023049 BFGS: 227 14:54:09 -157.961298 0.016216 BFGS: 228 14:54:09 -157.961370 0.005811 BFGS: 229 14:54:09 -157.961380 0.001146 BFGS: 230 14:54:09 -157.961383 0.000206 BFGS: 231 14:54:09 -157.961384 0.000037 BFGS: 232 14:54:09 -157.961381 0.000005 BFGS: 233 14:54:09 -157.961384 0.000002 BFGS: 234 14:54:09 -157.961382 0.000001 BFGS: 235 14:54:09 -157.961381 0.000000 BFGS: 236 14:54:09 -157.961381 0.000000 BFGS: 237 14:54:09 -157.961380 0.000000 BFGS: 238 14:54:09 -157.961384 0.000001 BFGS: 239 14:54:09 -157.961382 0.000001 BFGS: 240 14:54:09 -157.961381 0.000001 BFGS: 241 14:54:09 -157.961381 0.000000 BFGS: 242 14:54:09 -157.961383 0.000001 BFGS: 243 14:54:09 -157.961383 0.000000 BFGS: 244 14:54:09 -157.961382 0.000000 BFGS: 245 14:54:09 -157.961380 0.000000 BFGS: 246 14:54:09 -157.961380 0.000000 BFGS: 247 14:54:09 -157.961381 0.000000 BFGS: 248 14:54:09 -157.961381 0.000001 BFGS: 249 14:54:09 -157.961380 0.000000 BFGS: 250 14:54:09 -157.961383 0.000001 BFGS: 251 14:54:09 -157.961379 0.000001 BFGS: 252 14:54:09 -157.961383 0.000001 BFGS: 253 14:54:09 -157.961380 0.000001 BFGS: 254 14:54:09 -157.961381 0.000000 BFGS: 255 14:54:09 -157.961381 0.000000 BFGS: 256 14:54:09 -157.961381 0.000000 BFGS: 257 14:54:09 -157.961381 0.000001 BFGS: 258 14:54:09 -157.961381 0.000000 BFGS: 259 14:54:09 -157.961381 0.000000 BFGS: 260 14:54:09 -157.961381 0.000000 BFGS: 261 14:54:09 -157.961380 0.000000 BFGS: 262 14:54:09 -157.961380 0.000000 BFGS: 263 14:54:09 -157.961380 0.000000 BFGS: 264 14:54:09 -157.961380 0.000000 BFGS: 265 14:54:09 -157.961380 0.000000 BFGS: 266 14:54:09 -157.961380 0.000000 BFGS: 267 14:54:09 -157.961380 0.000000 BFGS: 268 14:54:09 -157.961380 0.000000 BFGS: 269 14:54:09 -157.961380 0.000000 Minimization converged after 269 steps. Maximum force component: 5.76496901377733e-09 eV/Angstrom Maximum stress component: 3.982422639769421e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.99999999e-01 2.50000000e-01 8.33025510e-01] [1.34836009e-09 7.50000000e-01 1.66974490e-01] [4.99999999e-01 2.50000000e-01 6.66974490e-01] [5.00000001e-01 7.50000000e-01 3.33025510e-01] [5.00000002e-01 2.50000000e-01 8.30255099e-02] [4.99999998e-01 7.50000000e-01 9.16974490e-01] [1.28013728e-09 2.50000000e-01 4.16974490e-01] [9.99999999e-01 7.50000000e-01 5.83025510e-01] [9.99999999e-01 2.50000000e-01 6.25000000e-01] [1.07572122e-09 7.50000000e-01 3.75000000e-01] [4.99999999e-01 2.50000000e-01 8.75000000e-01] [5.00000001e-01 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[3.769194805110305, 2.7214157200586435e-17, -0.10535833037838493], [1.4316559353807585e-17, 3.7706670310760386, -5.329263750607549e-17], [0.2673954254218493, -1.6150297321841577e-16, 9.56607247824027]]) forces = [[-2.59946531e-09 -2.71879254e-26 5.65849198e-10] [ 2.59946531e-09 2.71879254e-26 -5.65849198e-10] [-2.66926083e-09 2.58682768e-27 -1.20584691e-09] [ 2.66926083e-09 -2.58673472e-27 1.20584691e-09] [-1.63091879e-09 -1.45401600e-26 2.07536474e-10] [ 1.63091879e-09 1.45401600e-26 -2.07536474e-10] [-3.41724858e-09 -6.29908888e-26 2.34026131e-09] [ 3.41724858e-09 6.29908888e-26 -2.34026131e-09] [ 4.53677958e-09 2.49337383e-26 3.31234562e-10] [-4.53677958e-09 -2.49337383e-26 -3.31234562e-10] [ 5.76496901e-09 9.84661636e-26 -3.49065083e-09] [-5.76496901e-09 -9.84646764e-26 3.49065083e-09]] stress = [-3.98242264e-10 -1.89552716e-10 -3.72392897e-10 -4.63725021e-28 1.47796130e-10 7.59200147e-28] energy per atom = -13.163448329973095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_11_4e_2e, while relaxed is A2B_tI12_141_e_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.