element(s): ['Fe', 'Ni'] AFLOW prototype label: AB_tP2_123_a_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5968', '1.3704174'] model name: MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[2.5968, 0, 0], [0, 2.5968, 0], [0, 0, 3.5587]] ========================================= Step Time Energy fmax BFGS: 0 14:56:57 -8.790122 0.655901 BFGS: 1 14:56:57 -8.801471 0.555534 BFGS: 2 14:56:57 -8.831512 0.643444 BFGS: 3 14:56:57 -8.836791 0.611682 BFGS: 4 14:56:57 -8.856519 0.249569 BFGS: 5 14:56:57 -8.859288 0.016275 BFGS: 6 14:56:57 -8.859323 0.004940 BFGS: 7 14:56:57 -8.859325 0.000174 BFGS: 8 14:56:57 -8.859325 0.000006 BFGS: 9 14:56:57 -8.859325 0.000000 BFGS: 10 14:56:57 -8.859325 0.000000 Minimization converged after 10 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0006688023243209e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.4893956083245765, -8.327280497480121e-35, -7.465614445432457e-33], [-4.786352825176861e-34, 2.4893956083245765, -2.301974351080531e-19], [-2.457827233175887e-33, -3.4115074442343155e-19, 3.7145703251631934]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.00066880e-11 -1.00066880e-11 -1.47346783e-12 1.00344081e-27 5.72757356e-34 1.88771739e-49] energy per atom = -4.429662451211251 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0