element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mC24_12_4i_2i 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: ['12.4506', '0.30788878', '0.98488426', '148.8118', '0.62834524', '0.99694221', '0.8881536', '0.65162254', '0.81486007', '0.37381444', '0.43297478', '0.29269311', '0.40975345', '0.71451804', '0.10562912', '0.70743564'] 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 = [[0.62834524 0. 0.99694221] [0.8881536 0. 0.65162254] [0.81486007 0. 0.37381444] [0.43297478 0. 0.29269311] [0.40975345 0. 0.71451804] [0.10562912 0. 0.70743564]] spacegroup = 12 cell = [[12.4506, 0, 0], [0, 3.8334, 0], [-10.490126720841, 0, 6.350094104869]] ========================================= Step Time Energy fmax BFGS: 0 00:06:57 -128.844310 13.0444 BFGS: 1 00:06:57 -133.607795 3.9960 BFGS: 2 00:06:57 -134.678326 1.8074 BFGS: 3 00:06:57 -135.896809 1.7618 BFGS: 4 00:06:57 -136.846944 1.8232 BFGS: 5 00:06:57 -137.561851 1.8951 BFGS: 6 00:06:57 -138.079194 2.0396 BFGS: 7 00:06:57 -138.486404 2.1598 BFGS: 8 00:06:57 -138.819952 1.8715 BFGS: 9 00:06:57 -139.088194 1.3488 BFGS: 10 00:06:57 -139.282317 1.1923 BFGS: 11 00:06:57 -139.419186 1.0166 BFGS: 12 00:06:57 -139.519130 0.8368 BFGS: 13 00:06:57 -139.602965 0.6987 BFGS: 14 00:06:57 -139.678977 0.5765 BFGS: 15 00:06:57 -139.748755 0.5885 BFGS: 16 00:06:57 -139.810903 0.6014 BFGS: 17 00:06:57 -139.865024 0.5680 BFGS: 18 00:06:57 -139.908252 0.5334 BFGS: 19 00:06:57 -139.940496 0.4273 BFGS: 20 00:06:57 -139.964777 0.3343 BFGS: 21 00:06:57 -139.982400 0.3773 BFGS: 22 00:06:57 -139.994727 0.3952 BFGS: 23 00:06:57 -140.008880 0.3915 BFGS: 24 00:06:57 -140.027421 0.4845 BFGS: 25 00:06:57 -140.050787 0.5893 BFGS: 26 00:06:57 -140.077933 0.6628 BFGS: 27 00:06:57 -140.109192 0.7243 BFGS: 28 00:06:57 -140.160674 0.7531 BFGS: 29 00:06:57 -140.219567 0.7689 BFGS: 30 00:06:57 -140.290726 0.8047 BFGS: 31 00:06:57 -140.377019 0.8500 BFGS: 32 00:06:57 -140.480530 0.8913 BFGS: 33 00:06:57 -140.601678 0.9363 BFGS: 34 00:06:57 -140.740860 0.9625 BFGS: 35 00:06:57 -140.894463 1.0192 BFGS: 36 00:06:57 -141.059543 1.0872 BFGS: 37 00:06:57 -141.234589 1.1461 BFGS: 38 00:06:57 -141.417283 1.1939 BFGS: 39 00:06:57 -141.604705 1.2297 BFGS: 40 00:06:57 -141.794138 1.2616 BFGS: 41 00:06:57 -141.981260 1.2850 BFGS: 42 00:06:57 -142.165046 1.2963 BFGS: 43 00:06:57 -142.344687 1.2972 BFGS: 44 00:06:57 -142.518762 1.2873 BFGS: 45 00:06:57 -142.689050 1.2949 BFGS: 46 00:06:57 -142.853409 1.2862 BFGS: 47 00:06:57 -143.010597 1.2619 BFGS: 48 00:06:57 -143.158444 1.2301 BFGS: 49 00:06:57 -143.295080 1.1933 BFGS: 50 00:06:57 -143.419066 1.1496 BFGS: 51 00:06:57 -143.531757 1.1153 BFGS: 52 00:06:57 -143.633423 1.0760 BFGS: 53 00:06:57 -143.727729 1.0430 BFGS: 54 00:06:57 -143.817324 1.0151 BFGS: 55 00:06:57 -143.903944 0.9930 BFGS: 56 00:06:57 -143.988421 0.9720 BFGS: 57 00:06:57 -144.071290 0.9512 BFGS: 58 00:06:57 -144.152770 0.9299 BFGS: 59 00:06:57 -144.232814 0.9071 BFGS: 60 00:06:57 -144.311345 0.8815 BFGS: 61 00:06:57 -144.388111 0.8525 BFGS: 62 00:06:57 -144.462906 0.8191 BFGS: 63 00:06:57 -144.535464 0.7811 BFGS: 64 00:06:57 -144.605875 0.7391 BFGS: 65 00:06:57 -144.674430 0.7012 BFGS: 66 00:06:57 -144.743987 0.6755 BFGS: 67 00:06:57 -144.813824 0.6531 BFGS: 68 00:06:57 -144.883433 0.6289 BFGS: 69 00:06:57 -144.952267 0.6006 BFGS: 70 00:06:57 -145.019820 0.5672 BFGS: 71 00:06:57 -145.085646 0.5257 BFGS: 72 00:06:57 -145.149828 0.5318 BFGS: 73 00:06:57 -145.217578 0.6265 BFGS: 74 00:06:57 -145.300003 0.7162 BFGS: 75 00:06:57 -145.394600 0.7634 BFGS: 76 00:06:57 -145.495116 0.8005 BFGS: 77 00:06:57 -145.597293 0.8181 BFGS: 78 00:06:57 -145.697405 0.8230 BFGS: 79 00:06:57 -145.796551 0.8233 BFGS: 80 00:06:57 -145.895572 0.8295 BFGS: 81 00:06:57 -145.993651 0.8311 BFGS: 82 00:06:57 -146.089042 0.8242 BFGS: 83 00:06:57 -146.180338 0.8076 BFGS: 84 00:06:57 -146.266950 0.7813 BFGS: 85 00:06:57 -146.348096 0.7454 BFGS: 86 00:06:58 -146.423528 0.7552 BFGS: 87 00:06:58 -146.492018 0.7972 BFGS: 88 00:06:58 -146.555449 0.8323 BFGS: 89 00:06:58 -146.616004 0.8690 BFGS: 90 00:06:58 -146.673148 0.8940 BFGS: 91 00:06:58 -146.727953 0.8929 BFGS: 92 00:06:58 -146.782146 0.9167 BFGS: 93 00:06:58 -146.839617 0.9350 BFGS: 94 00:06:58 -146.909274 0.9400 BFGS: 95 00:06:58 -146.991775 0.9367 BFGS: 96 00:06:58 -147.083905 0.9297 BFGS: 97 00:06:58 -147.172649 0.9216 BFGS: 98 00:06:58 -147.261048 0.9132 BFGS: 99 00:06:58 -147.344915 0.9116 BFGS: 100 00:06:58 -147.421568 0.9232 BFGS: 101 00:06:58 -147.493845 0.9560 BFGS: 102 00:06:58 -147.573998 1.0280 BFGS: 103 00:06:58 -147.670854 1.1178 BFGS: 104 00:06:58 -147.782568 1.1860 BFGS: 105 00:06:58 -147.897346 1.1904 BFGS: 106 00:06:58 -148.028285 1.1693 BFGS: 107 00:06:58 -148.162669 1.1438 BFGS: 108 00:06:58 -148.298675 1.1440 BFGS: 109 00:06:58 -148.423783 1.2635 BFGS: 110 00:06:58 -148.544878 1.3468 BFGS: 111 00:06:58 -148.666536 1.4575 BFGS: 112 00:06:58 -148.792689 1.4434 BFGS: 113 00:06:58 -148.913997 1.4184 BFGS: 114 00:06:58 -149.045587 1.3274 BFGS: 115 00:06:58 -149.184410 1.1840 BFGS: 116 00:06:58 -149.331024 0.9931 BFGS: 117 00:06:58 -149.479480 0.8357 BFGS: 118 00:06:58 -149.609775 0.6868 BFGS: 119 00:06:58 -149.658241 0.4258 BFGS: 120 00:06:58 -149.701225 0.3530 BFGS: 121 00:06:58 -149.728028 0.3414 BFGS: 122 00:06:58 -149.751115 0.3349 BFGS: 123 00:06:58 -149.772276 0.3205 BFGS: 124 00:06:58 -149.793727 0.3262 BFGS: 125 00:06:58 -149.817342 0.3481 BFGS: 126 00:06:58 -149.843155 0.3792 BFGS: 127 00:06:58 -149.870986 0.3782 BFGS: 128 00:06:58 -149.900271 0.3726 BFGS: 129 00:06:58 -149.928022 0.3693 BFGS: 130 00:06:58 -149.954115 0.3693 BFGS: 131 00:06:58 -149.977924 0.3742 BFGS: 132 00:06:58 -149.999508 0.3827 BFGS: 133 00:06:58 -150.019311 0.3912 BFGS: 134 00:06:58 -150.037840 0.3990 BFGS: 135 00:06:58 -150.055634 0.4061 BFGS: 136 00:06:58 -150.073146 0.4127 BFGS: 137 00:06:58 -150.090850 0.4188 BFGS: 138 00:06:58 -150.110067 0.4277 BFGS: 139 00:06:58 -150.129924 0.4420 BFGS: 140 00:06:58 -150.149424 0.4542 BFGS: 141 00:06:58 -150.166849 0.4696 BFGS: 142 00:06:58 -150.181826 0.4708 BFGS: 143 00:06:58 -150.201390 0.4395 BFGS: 144 00:06:58 -150.227108 0.3853 BFGS: 145 00:06:58 -150.259172 0.3793 BFGS: 146 00:06:58 -150.297943 0.4205 BFGS: 147 00:06:58 -150.334150 0.4589 BFGS: 148 00:06:58 -150.371094 0.4024 BFGS: 149 00:06:58 -150.399507 0.2984 BFGS: 150 00:06:58 -150.421839 0.2372 BFGS: 151 00:06:58 -150.437769 0.2089 BFGS: 152 00:06:58 -150.451627 0.2265 BFGS: 153 00:06:58 -150.469258 0.2205 BFGS: 154 00:06:58 -150.483566 0.1885 BFGS: 155 00:06:58 -150.493375 0.1471 BFGS: 156 00:06:58 -150.501800 0.2228 BFGS: 157 00:06:58 -150.511710 0.3291 BFGS: 158 00:06:58 -150.522368 0.3532 BFGS: 159 00:06:58 -150.533390 0.3006 BFGS: 160 00:06:58 -150.543399 0.1742 BFGS: 161 00:06:58 -150.549435 0.1883 BFGS: 162 00:06:58 -150.553361 0.2037 BFGS: 163 00:06:58 -150.557199 0.1830 BFGS: 164 00:06:58 -150.560333 0.1821 BFGS: 165 00:06:58 -150.566717 0.1482 BFGS: 166 00:06:58 -150.570465 0.1326 BFGS: 167 00:06:58 -150.573485 0.1141 BFGS: 168 00:06:58 -150.575039 0.0949 BFGS: 169 00:06:58 -150.576069 0.0975 BFGS: 170 00:06:58 -150.577456 0.0932 BFGS: 171 00:06:58 -150.579765 0.0940 BFGS: 172 00:06:58 -150.582902 0.0805 BFGS: 173 00:06:58 -150.585702 0.0891 BFGS: 174 00:06:58 -150.587281 0.0946 BFGS: 175 00:06:58 -150.589013 0.0768 BFGS: 176 00:06:58 -150.590238 0.0567 BFGS: 177 00:06:58 -150.591539 0.0407 BFGS: 178 00:06:58 -150.592292 0.0334 BFGS: 179 00:06:58 -150.592747 0.0321 BFGS: 180 00:06:58 -150.593103 0.0281 BFGS: 181 00:06:58 -150.593338 0.0160 BFGS: 182 00:06:58 -150.593387 0.0058 BFGS: 183 00:06:58 -150.593396 0.0062 BFGS: 184 00:06:58 -150.593407 0.0014 BFGS: 185 00:06:58 -150.593407 0.0007 BFGS: 186 00:06:58 -150.593408 0.0003 BFGS: 187 00:06:58 -150.593408 0.0003 BFGS: 188 00:06:58 -150.593408 0.0003 BFGS: 189 00:06:58 -150.593408 0.0004 BFGS: 190 00:06:58 -150.593408 0.0004 BFGS: 191 00:06:58 -150.593408 0.0002 BFGS: 192 00:06:58 -150.593408 0.0001 BFGS: 193 00:06:58 -150.593408 0.0000 BFGS: 194 00:06:58 -150.593408 0.0000 BFGS: 195 00:06:58 -150.593408 0.0000 BFGS: 196 00:06:58 -150.593408 0.0000 BFGS: 197 00:06:58 -150.593408 0.0000 BFGS: 198 00:06:58 -150.593408 0.0000 BFGS: 199 00:06:58 -150.593408 0.0000 BFGS: 200 00:06:58 -150.593408 0.0000 BFGS: 201 00:06:58 -150.593408 0.0000 Minimization converged after 201 steps. Maximum force component: 1.0096825916189051e-08 eV/Angstrom Maximum stress component: 2.793175668138865e-10 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 = [[5.29235785e-01 0.00000000e+00 9.35666607e-01] [4.70764215e-01 0.00000000e+00 6.43333935e-02] [2.92357851e-02 5.00000000e-01 9.35666607e-01] [9.70764215e-01 5.00000000e-01 6.43333935e-02] [3.33828660e-02 3.64270548e-33 7.53186968e-01] [9.66617134e-01 0.00000000e+00 2.46813032e-01] [5.33382866e-01 5.00000000e-01 7.53186968e-01] [4.66617134e-01 5.00000000e-01 2.46813032e-01] [8.02712750e-01 3.54151921e-34 3.90954891e-01] [1.97287250e-01 0.00000000e+00 6.09045109e-01] [3.02712750e-01 5.00000000e-01 3.90954891e-01] [6.97287250e-01 5.00000000e-01 6.09045109e-01] [3.50843338e-01 0.00000000e+00 2.52559440e-01] [6.49156662e-01 0.00000000e+00 7.47440560e-01] [8.50843338e-01 5.00000000e-01 2.52559440e-01] [1.49156662e-01 5.00000000e-01 7.47440560e-01] [4.80784494e-01 0.00000000e+00 7.47019454e-01] [5.19215506e-01 0.00000000e+00 2.52980546e-01] [9.80784494e-01 5.00000000e-01 7.47019454e-01] [1.92155062e-02 5.00000000e-01 2.52980546e-01] [1.65975871e-01 1.36601455e-33 7.33812479e-01] [8.34024129e-01 3.38973982e-33 2.66187521e-01] [6.65975871e-01 5.00000000e-01 7.33812479e-01] [3.34024129e-01 5.00000000e-01 2.66187521e-01]] cellpar = Cell([[10.426082155337749, -1.1274610535856285e-17, -1.3317295044006319], [-3.672570829560599e-18, 3.8067023784814733, -7.776397998756475e-19], [-9.530306714182572, 8.376828290231851e-18, 7.305703040534303]]) forces = [[ 4.78157468e-09 -8.56341536e-27 1.00968259e-08] [-4.78157468e-09 8.56341536e-27 -1.00968259e-08] [ 4.78157468e-09 -8.56341536e-27 1.00968259e-08] [-4.78157468e-09 8.56341536e-27 -1.00968259e-08] [-1.70492935e-09 1.70851245e-27 6.44386909e-10] [ 1.70492935e-09 -1.70851245e-27 -6.44386909e-10] [-1.70492935e-09 1.70851245e-27 6.44386909e-10] [ 1.70492935e-09 -1.70851245e-27 -6.44386909e-10] [-3.80646015e-09 1.76553224e-27 7.90523486e-09] [ 3.80646015e-09 -1.76553224e-27 -7.90523486e-09] [-3.80646015e-09 1.76553224e-27 7.90523486e-09] [ 3.80646015e-09 -1.76553224e-27 -7.90523486e-09] [-3.02993350e-09 4.45741476e-27 -3.33995781e-09] [ 3.02993350e-09 -4.45741476e-27 3.33995781e-09] [-3.02993350e-09 4.45741476e-27 -3.33995781e-09] [ 3.02993350e-09 -4.45741476e-27 3.33995781e-09] [-3.67300762e-09 4.31628778e-27 -6.17643888e-10] [ 3.67300762e-09 -4.31628778e-27 6.17643888e-10] [-3.67300762e-09 4.31628778e-27 -6.17643888e-10] [ 3.67300762e-09 -4.31628778e-27 6.17643888e-10] [ 1.23123729e-09 -1.79282908e-27 1.29890512e-09] [-1.23123729e-09 1.79282908e-27 -1.29890512e-09] [ 1.23123729e-09 -1.79282908e-27 1.29890512e-09] [-1.23123729e-09 1.79282908e-27 -1.29890512e-09]] stress = [-1.51389475e-10 5.27699726e-11 -2.79317567e-10 -2.17051104e-29 -1.00232125e-10 -1.23110074e-28] energy per atom = -6.274725319883355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0