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 22:26:49 -96.969015 1.675966 BFGS: 1 22:26:50 -97.088802 1.659443 BFGS: 2 22:26:50 -97.335089 1.624221 BFGS: 3 22:26:50 -97.576019 1.588015 BFGS: 4 22:26:51 -97.811444 1.550807 BFGS: 5 22:26:51 -98.041210 1.512578 BFGS: 6 22:26:52 -98.265165 1.473310 BFGS: 7 22:26:52 -98.483150 1.432983 BFGS: 8 22:26:52 -98.695006 1.391577 BFGS: 9 22:26:53 -98.900569 1.349072 BFGS: 10 22:26:53 -99.099672 1.305450 BFGS: 11 22:26:54 -99.292147 1.260688 BFGS: 12 22:26:54 -99.477820 1.214766 BFGS: 13 22:26:54 -99.656517 1.167663 BFGS: 14 22:26:55 -99.828059 1.119358 BFGS: 15 22:26:55 -99.992264 1.069828 BFGS: 16 22:26:56 -100.148945 1.019052 BFGS: 17 22:26:56 -100.297916 0.967006 BFGS: 18 22:26:56 -100.438982 0.913668 BFGS: 19 22:26:57 -100.571950 0.859015 BFGS: 20 22:26:57 -100.696620 0.803023 BFGS: 21 22:26:58 -100.812789 0.745668 BFGS: 22 22:26:58 -100.920251 0.686926 BFGS: 23 22:26:58 -101.018796 0.626772 BFGS: 24 22:26:59 -101.108211 0.565180 BFGS: 25 22:26:59 -101.188277 0.502125 BFGS: 26 22:27:00 -101.258774 0.437582 BFGS: 27 22:27:00 -101.319476 0.371523 BFGS: 28 22:27:00 -101.370154 0.303923 BFGS: 29 22:27:01 -101.410575 0.234753 BFGS: 30 22:27:01 -101.440500 0.163986 BFGS: 31 22:27:02 -101.459689 0.091594 BFGS: 32 22:27:02 -101.467896 0.017549 BFGS: 33 22:27:02 -101.468204 0.000246 BFGS: 34 22:27:03 -101.468204 0.000001 BFGS: 35 22:27:03 -101.468204 0.000000 Minimization converged after 35 steps. Maximum force component: 2.431440263086454e-31 eV/Angstrom Maximum stress component: 1.4279748357417628e-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 2.53986113e-33] [2.36317794e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.65858144e-33] [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([[7.173158886215279, 9.094500660438153e-33, -1.0375632278747322e-32], [6.828821656160031e-33, 7.173158886215279, -1.9540388822235192e-17], [-8.310129098477023e-33, -1.9540388822235198e-17, 7.173158886215279]]) forces = [[ 1.50656442e-66 3.68400040e-33 1.72687519e-33] [ 6.44700070e-33 -8.74950095e-33 9.21000100e-34] [ 2.99325032e-33 -1.39301265e-32 3.79470318e-50] [ 4.37475047e-33 3.68400040e-33 -2.39460026e-32] [ 7.36800080e-33 -2.02620022e-32 3.45375037e-33] [ 6.40189059e-66 1.50533680e-50 -5.52600060e-33] [-1.84200020e-33 9.67050105e-33 -9.21000100e-33] [-1.28940014e-32 -9.21000100e-34 -1.10520012e-32] [-2.21040024e-32 -5.15760056e-32 -1.10520012e-31] [-2.21040024e-32 5.15760056e-32 5.89440064e-32] [ 1.91568021e-31 -1.17888013e-31 -1.03152011e-31] [-1.39992015e-31 -1.25256014e-31 -5.89440064e-32] [-2.94720032e-32 2.94720032e-32 -1.17888013e-31] [ 2.21040024e-32 2.80245938e-65 -3.19723854e-65] [ 9.21000100e-32 5.15760056e-32 2.21040024e-32] [-1.47360016e-32 -4.42080048e-32 -1.03152011e-31] [ 2.43144026e-31 2.35776026e-31 7.36800080e-32] [ 7.36800080e-32 1.47360016e-32 1.47360016e-32] [-6.63120072e-32 -1.25256014e-31 -1.84200020e-31] [ 6.63120072e-32 -1.17888013e-31 -1.25256014e-31] [-1.47360016e-32 -3.68400040e-32 -1.10520012e-31] [-1.32624014e-31 1.91568021e-31 1.47360016e-31] [ 5.89440064e-32 1.17888013e-31 1.62096018e-31] [-3.68400040e-32 -2.21040024e-32 -1.32624014e-31]] stress = [ 1.42797484e-12 1.42797484e-12 1.42797484e-12 1.04747488e-28 -4.41887973e-61 -4.68760125e-61] energy per atom = -4.227841820375666 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0