element(s): ['Co', 'Ti'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6806'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.6806, 0, 0], [0, 7.6806, 0], [0, 0, 7.6806]] ========================================= Step Time Energy fmax BFGS: 0 14:00:28 -96.969015 1.675966 BFGS: 1 14:00:28 -97.088802 1.659443 BFGS: 2 14:00:29 -97.335089 1.624221 BFGS: 3 14:00:29 -97.576019 1.588015 BFGS: 4 14:00:29 -97.811444 1.550807 BFGS: 5 14:00:29 -98.041210 1.512578 BFGS: 6 14:00:30 -98.265165 1.473310 BFGS: 7 14:00:30 -98.483150 1.432983 BFGS: 8 14:00:31 -98.695006 1.391577 BFGS: 9 14:00:31 -98.900569 1.349072 BFGS: 10 14:00:31 -99.099672 1.305450 BFGS: 11 14:00:32 -99.292147 1.260688 BFGS: 12 14:00:32 -99.477820 1.214766 BFGS: 13 14:00:32 -99.656517 1.167663 BFGS: 14 14:00:32 -99.828059 1.119358 BFGS: 15 14:00:33 -99.992264 1.069828 BFGS: 16 14:00:33 -100.148945 1.019052 BFGS: 17 14:00:33 -100.297916 0.967006 BFGS: 18 14:00:34 -100.438982 0.913668 BFGS: 19 14:00:34 -100.571950 0.859015 BFGS: 20 14:00:34 -100.696620 0.803023 BFGS: 21 14:00:35 -100.812789 0.745668 BFGS: 22 14:00:35 -100.920251 0.686926 BFGS: 23 14:00:35 -101.018796 0.626772 BFGS: 24 14:00:36 -101.108211 0.565180 BFGS: 25 14:00:36 -101.188277 0.502125 BFGS: 26 14:00:37 -101.258774 0.437582 BFGS: 27 14:00:37 -101.319476 0.371523 BFGS: 28 14:00:38 -101.370154 0.303923 BFGS: 29 14:00:38 -101.410575 0.234753 BFGS: 30 14:00:38 -101.440500 0.163986 BFGS: 31 14:00:38 -101.459689 0.091594 BFGS: 32 14:00:39 -101.467896 0.017549 BFGS: 33 14:00:39 -101.468204 0.000246 BFGS: 34 14:00:40 -101.468204 0.000001 BFGS: 35 14:00:40 -101.468204 0.000000 Minimization converged after 35 steps. Maximum force component: 1.0094161092207397e-30 eV/Angstrom Maximum stress component: 1.4274390093844883e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 2.14332956e-33] [8.02480753e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[7.173158886215277, -4.1841982736919166e-32, -3.097711763108279e-32], [5.167850041240747e-33, 7.173158886215277, -2.1180888567960744e-17], [4.1576992271432955e-33, -2.1180888567960738e-17, 7.173158886215277]]) forces = [[-9.21000100e-34 -1.00389011e-31 -2.21040024e-32] [ 5.24970057e-32 -1.10520012e-31 -2.02620022e-32] [-4.78920052e-32 6.63120072e-32 -1.84200020e-32] [ 4.78920052e-32 -8.45737123e-32 -3.68400040e-33] [-1.65348299e-32 3.86820042e-32 2.34855025e-32] [-7.36800080e-32 -1.59333017e-31 -2.46367527e-32] [-3.68400040e-33 6.44700070e-32 6.67725072e-33] [ 2.85510031e-32 -3.49980038e-32 -1.94561271e-32] [ 1.17888013e-31 7.36800080e-31 4.42080048e-31] [ 4.12608045e-31 -7.07328077e-31 4.71552051e-31] [-4.42080048e-32 1.62096018e-31 2.06304022e-31] [ 2.94720032e-32 8.70248694e-50 -2.94720032e-32] [-6.55512550e-64 -5.30496057e-31 -4.71552051e-31] [ 2.94720032e-31 -8.84160096e-32 -1.17888013e-31] [-2.21040024e-32 -3.61032039e-31 1.84200020e-31] [ 2.35776026e-31 5.30496057e-31 5.30496057e-31] [ 5.30496057e-31 7.83223825e-49 -2.65248029e-31] [ 2.06304022e-31 1.74049739e-49 -5.89440064e-32] [ 1.00941611e-30 3.09456033e-31 -3.83136041e-31] [-5.89440064e-32 3.24192035e-31 4.71552051e-31] [ 1.17888013e-31 8.25216089e-31 5.30496057e-31] [-3.53664038e-31 1.17888013e-31 -8.84160096e-32] [ 7.66272083e-31 2.06304022e-31 -6.09174086e-49] [ 2.06304022e-31 7.07328077e-31 5.37864058e-31]] stress = [ 1.42743901e-12 1.42743901e-12 1.42743901e-12 -4.97696660e-28 -1.99626555e-35 5.24198793e-51] energy per atom = -4.227841820375667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0