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 15:45:18 -128.844310 13.044437 BFGS: 1 15:45:18 -133.607795 3.995980 BFGS: 2 15:45:19 -134.678326 1.807404 BFGS: 3 15:45:19 -135.896809 1.761835 BFGS: 4 15:45:19 -136.846944 1.823248 BFGS: 5 15:45:19 -137.561851 1.895135 BFGS: 6 15:45:20 -138.079194 2.039599 BFGS: 7 15:45:20 -138.486404 2.159785 BFGS: 8 15:45:21 -138.819952 1.871476 BFGS: 9 15:45:21 -139.088194 1.348807 BFGS: 10 15:45:21 -139.282317 1.192306 BFGS: 11 15:45:22 -139.419186 1.016618 BFGS: 12 15:45:22 -139.519130 0.836844 BFGS: 13 15:45:23 -139.602965 0.698659 BFGS: 14 15:45:24 -139.678977 0.576492 BFGS: 15 15:45:24 -139.748755 0.588479 BFGS: 16 15:45:24 -139.810903 0.601403 BFGS: 17 15:45:25 -139.865024 0.568017 BFGS: 18 15:45:25 -139.908252 0.533387 BFGS: 19 15:45:25 -139.940496 0.427291 BFGS: 20 15:45:25 -139.964777 0.334349 BFGS: 21 15:45:25 -139.982400 0.377259 BFGS: 22 15:45:25 -139.994727 0.395202 BFGS: 23 15:45:26 -140.008880 0.391507 BFGS: 24 15:45:26 -140.027421 0.484453 BFGS: 25 15:45:26 -140.050787 0.589302 BFGS: 26 15:45:26 -140.077933 0.662791 BFGS: 27 15:45:26 -140.109192 0.724255 BFGS: 28 15:45:27 -140.160674 0.753138 BFGS: 29 15:45:27 -140.219567 0.768911 BFGS: 30 15:45:27 -140.290726 0.804670 BFGS: 31 15:45:28 -140.377019 0.849995 BFGS: 32 15:45:28 -140.480530 0.891347 BFGS: 33 15:45:28 -140.601678 0.936325 BFGS: 34 15:45:28 -140.740860 0.962481 BFGS: 35 15:45:28 -140.894463 1.019177 BFGS: 36 15:45:28 -141.059543 1.087226 BFGS: 37 15:45:28 -141.234589 1.146081 BFGS: 38 15:45:28 -141.417283 1.193907 BFGS: 39 15:45:28 -141.604705 1.229664 BFGS: 40 15:45:28 -141.794138 1.261643 BFGS: 41 15:45:29 -141.981260 1.284971 BFGS: 42 15:45:29 -142.165046 1.296292 BFGS: 43 15:45:29 -142.344687 1.297222 BFGS: 44 15:45:30 -142.518762 1.287335 BFGS: 45 15:45:30 -142.689050 1.294854 BFGS: 46 15:45:30 -142.853409 1.286232 BFGS: 47 15:45:30 -143.010597 1.261877 BFGS: 48 15:45:30 -143.158444 1.230098 BFGS: 49 15:45:30 -143.295080 1.193278 BFGS: 50 15:45:31 -143.419066 1.149584 BFGS: 51 15:45:31 -143.531757 1.115313 BFGS: 52 15:45:31 -143.633423 1.076016 BFGS: 53 15:45:31 -143.727729 1.042992 BFGS: 54 15:45:31 -143.817324 1.015086 BFGS: 55 15:45:31 -143.903944 0.992989 BFGS: 56 15:45:31 -143.988421 0.972040 BFGS: 57 15:45:31 -144.071290 0.951185 BFGS: 58 15:45:31 -144.152770 0.929853 BFGS: 59 15:45:31 -144.232814 0.907059 BFGS: 60 15:45:31 -144.311345 0.881546 BFGS: 61 15:45:31 -144.388111 0.852466 BFGS: 62 15:45:31 -144.462906 0.819128 BFGS: 63 15:45:31 -144.535464 0.781062 BFGS: 64 15:45:31 -144.605875 0.739067 BFGS: 65 15:45:31 -144.674430 0.701234 BFGS: 66 15:45:32 -144.743987 0.675451 BFGS: 67 15:45:32 -144.813824 0.653130 BFGS: 68 15:45:32 -144.883433 0.628901 BFGS: 69 15:45:33 -144.952267 0.600572 BFGS: 70 15:45:33 -145.019820 0.567150 BFGS: 71 15:45:33 -145.085646 0.525721 BFGS: 72 15:45:33 -145.149828 0.531790 BFGS: 73 15:45:33 -145.217578 0.626496 BFGS: 74 15:45:33 -145.300003 0.716242 BFGS: 75 15:45:33 -145.394600 0.763403 BFGS: 76 15:45:33 -145.495116 0.800523 BFGS: 77 15:45:33 -145.597293 0.818133 BFGS: 78 15:45:34 -145.697405 0.823020 BFGS: 79 15:45:34 -145.796551 0.823288 BFGS: 80 15:45:35 -145.895572 0.829453 BFGS: 81 15:45:35 -145.993651 0.831086 BFGS: 82 15:45:35 -146.089042 0.824226 BFGS: 83 15:45:36 -146.180338 0.807573 BFGS: 84 15:45:37 -146.266950 0.781290 BFGS: 85 15:45:37 -146.348096 0.745361 BFGS: 86 15:45:38 -146.423528 0.755191 BFGS: 87 15:45:38 -146.492018 0.797207 BFGS: 88 15:45:38 -146.555449 0.832312 BFGS: 89 15:45:38 -146.616004 0.869034 BFGS: 90 15:45:39 -146.673148 0.893954 BFGS: 91 15:45:39 -146.727953 0.892880 BFGS: 92 15:45:39 -146.782146 0.916692 BFGS: 93 15:45:39 -146.839617 0.934958 BFGS: 94 15:45:39 -146.909274 0.940039 BFGS: 95 15:45:40 -146.991775 0.936721 BFGS: 96 15:45:40 -147.083905 0.929654 BFGS: 97 15:45:41 -147.172649 0.921610 BFGS: 98 15:45:41 -147.261048 0.913194 BFGS: 99 15:45:42 -147.344915 0.911601 BFGS: 100 15:45:42 -147.421568 0.923193 BFGS: 101 15:45:42 -147.493845 0.956007 BFGS: 102 15:45:43 -147.573998 1.027983 BFGS: 103 15:45:43 -147.670854 1.117773 BFGS: 104 15:45:43 -147.782568 1.185988 BFGS: 105 15:45:44 -147.897346 1.190352 BFGS: 106 15:45:44 -148.028285 1.169284 BFGS: 107 15:45:44 -148.162669 1.143787 BFGS: 108 15:45:45 -148.298675 1.144005 BFGS: 109 15:45:45 -148.423783 1.263487 BFGS: 110 15:45:45 -148.544878 1.346779 BFGS: 111 15:45:45 -148.666536 1.457507 BFGS: 112 15:45:45 -148.792689 1.443406 BFGS: 113 15:45:46 -148.913997 1.418429 BFGS: 114 15:45:46 -149.045587 1.327383 BFGS: 115 15:45:46 -149.184410 1.183969 BFGS: 116 15:45:46 -149.331024 0.993134 BFGS: 117 15:45:47 -149.479480 0.835750 BFGS: 118 15:45:47 -149.609775 0.686802 BFGS: 119 15:45:48 -149.658241 0.425833 BFGS: 120 15:45:48 -149.701225 0.352985 BFGS: 121 15:45:48 -149.728028 0.341401 BFGS: 122 15:45:49 -149.751115 0.334898 BFGS: 123 15:45:49 -149.772276 0.320515 BFGS: 124 15:45:49 -149.793727 0.326229 BFGS: 125 15:45:49 -149.817342 0.348051 BFGS: 126 15:45:49 -149.843155 0.379186 BFGS: 127 15:45:50 -149.870986 0.378213 BFGS: 128 15:45:50 -149.900271 0.372608 BFGS: 129 15:45:51 -149.928022 0.369255 BFGS: 130 15:45:51 -149.954115 0.369299 BFGS: 131 15:45:51 -149.977924 0.374222 BFGS: 132 15:45:51 -149.999508 0.382741 BFGS: 133 15:45:52 -150.019311 0.391162 BFGS: 134 15:45:52 -150.037840 0.399043 BFGS: 135 15:45:52 -150.055634 0.406075 BFGS: 136 15:45:52 -150.073146 0.412743 BFGS: 137 15:45:53 -150.090850 0.418796 BFGS: 138 15:45:53 -150.110067 0.427720 BFGS: 139 15:45:53 -150.129924 0.442050 BFGS: 140 15:45:53 -150.149424 0.454233 BFGS: 141 15:45:53 -150.166849 0.469577 BFGS: 142 15:45:54 -150.181826 0.470791 BFGS: 143 15:45:54 -150.201390 0.439502 BFGS: 144 15:45:54 -150.227108 0.385270 BFGS: 145 15:45:54 -150.259172 0.379263 BFGS: 146 15:45:54 -150.297943 0.420502 BFGS: 147 15:45:54 -150.334150 0.458888 BFGS: 148 15:45:54 -150.371094 0.402446 BFGS: 149 15:45:54 -150.399507 0.298366 BFGS: 150 15:45:54 -150.421839 0.237243 BFGS: 151 15:45:54 -150.437769 0.208931 BFGS: 152 15:45:54 -150.451627 0.226488 BFGS: 153 15:45:54 -150.469258 0.220499 BFGS: 154 15:45:54 -150.483566 0.188471 BFGS: 155 15:45:54 -150.493375 0.147120 BFGS: 156 15:45:54 -150.501800 0.222768 BFGS: 157 15:45:54 -150.511710 0.329125 BFGS: 158 15:45:54 -150.522368 0.353173 BFGS: 159 15:45:54 -150.533390 0.300561 BFGS: 160 15:45:54 -150.543399 0.174201 BFGS: 161 15:45:55 -150.549435 0.188279 BFGS: 162 15:45:55 -150.553361 0.203698 BFGS: 163 15:45:55 -150.557199 0.182965 BFGS: 164 15:45:55 -150.560333 0.182071 BFGS: 165 15:45:55 -150.566717 0.148180 BFGS: 166 15:45:55 -150.570465 0.132601 BFGS: 167 15:45:55 -150.573485 0.114108 BFGS: 168 15:45:55 -150.575039 0.094932 BFGS: 169 15:45:55 -150.576069 0.097503 BFGS: 170 15:45:55 -150.577456 0.093226 BFGS: 171 15:45:55 -150.579765 0.094019 BFGS: 172 15:45:55 -150.582902 0.080471 BFGS: 173 15:45:55 -150.585702 0.089148 BFGS: 174 15:45:55 -150.587281 0.094563 BFGS: 175 15:45:55 -150.589013 0.076801 BFGS: 176 15:45:55 -150.590238 0.056715 BFGS: 177 15:45:55 -150.591539 0.040712 BFGS: 178 15:45:55 -150.592292 0.033384 BFGS: 179 15:45:55 -150.592747 0.032073 BFGS: 180 15:45:55 -150.593103 0.028133 BFGS: 181 15:45:55 -150.593338 0.015966 BFGS: 182 15:45:55 -150.593387 0.005783 BFGS: 183 15:45:55 -150.593396 0.006167 BFGS: 184 15:45:56 -150.593407 0.001435 BFGS: 185 15:45:56 -150.593407 0.000687 BFGS: 186 15:45:56 -150.593408 0.000330 BFGS: 187 15:45:56 -150.593408 0.000335 BFGS: 188 15:45:56 -150.593408 0.000310 BFGS: 189 15:45:56 -150.593408 0.000352 BFGS: 190 15:45:56 -150.593408 0.000352 BFGS: 191 15:45:56 -150.593408 0.000245 BFGS: 192 15:45:56 -150.593408 0.000089 BFGS: 193 15:45:56 -150.593408 0.000016 BFGS: 194 15:45:56 -150.593408 0.000009 BFGS: 195 15:45:56 -150.593408 0.000003 BFGS: 196 15:45:56 -150.593408 0.000001 BFGS: 197 15:45:56 -150.593408 0.000000 BFGS: 198 15:45:56 -150.593408 0.000000 BFGS: 199 15:45:56 -150.593408 0.000000 BFGS: 200 15:45:56 -150.593408 0.000000 BFGS: 201 15:45:56 -150.593408 0.000000 Minimization converged after 201 steps. Maximum force component: 1.0096848805583352e-08 eV/Angstrom Maximum stress component: 2.7931632276930993e-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 7.28541095e-33 6.43333935e-02] [2.92357851e-02 5.00000000e-01 9.35666607e-01] [9.70764215e-01 5.00000000e-01 6.43333935e-02] [3.33828660e-02 1.61898021e-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 5.86880327e-33 3.90954891e-01] [1.97287250e-01 4.04745053e-34 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 1.61898021e-33 2.52980546e-01] [9.80784494e-01 5.00000000e-01 7.47019454e-01] [1.92155062e-02 5.00000000e-01 2.52980546e-01] [1.65975871e-01 0.00000000e+00 7.33812479e-01] [8.34024129e-01 4.85694063e-33 2.66187521e-01] [6.65975871e-01 5.00000000e-01 7.33812479e-01] [3.34024129e-01 5.00000000e-01 2.66187521e-01]] cellpar = Cell([[10.42608215532523, 1.7642712176352428e-17, -1.3317295044986792], [5.820204004700075e-18, 3.806702378481474, -1.1078087150468526e-17], [-9.530306714113872, -3.111354379656552e-17, 7.305703040623927]]) forces = [[ 4.78162944e-09 -1.82655534e-26 1.00968488e-08] [-4.78162944e-09 1.82655534e-26 -1.00968488e-08] [ 4.78162944e-09 -1.82655534e-26 1.00968488e-08] [-4.78162944e-09 1.82655534e-26 -1.00968488e-08] [-1.70487545e-09 -3.93506545e-27 6.44382906e-10] [ 1.70487545e-09 3.93506545e-27 -6.44382906e-10] [-1.70487545e-09 -3.93506545e-27 6.44382906e-10] [ 1.70487545e-09 3.93506545e-27 -6.44382906e-10] [-3.80647350e-09 -2.47033375e-26 7.90528066e-09] [ 3.80647350e-09 2.47033375e-26 -7.90528066e-09] [-3.80647350e-09 -2.47033375e-26 7.90528066e-09] [ 3.80647350e-09 2.47033375e-26 -7.90528066e-09] [-3.02992465e-09 4.04682467e-27 -3.33995627e-09] [ 3.02992465e-09 -4.04682467e-27 3.33995627e-09] [-3.02992465e-09 4.04682467e-27 -3.33995627e-09] [ 3.02992465e-09 -4.04682467e-27 3.33995627e-09] [-3.67305190e-09 -3.54021582e-27 -6.17657798e-10] [ 3.67305190e-09 3.54021582e-27 6.17657798e-10] [-3.67305190e-09 -3.54021582e-27 -6.17657798e-10] [ 3.67305190e-09 3.54021582e-27 6.17657798e-10] [ 1.23123544e-09 -1.50091051e-27 1.29890120e-09] [-1.23123544e-09 1.50091051e-27 -1.29890120e-09] [ 1.23123544e-09 -1.50091051e-27 1.29890120e-09] [-1.23123544e-09 1.50091051e-27 -1.29890120e-09]] stress = [-1.51387861e-10 5.27727431e-11 -2.79316323e-10 3.43994508e-29 -1.00232626e-10 1.95099726e-28] energy per atom = -6.274725319883353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0