element(s): ['Co', 'Fe'] AFLOW prototype label: AB_cP2_221_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9062'] model name: MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.9062, 0, 0], [0, 2.9062, 0], [0, 0, 2.9062]] ========================================= Step Time Energy fmax BFGS: 0 12:27:47 -8.837893 0.771660 BFGS: 1 12:27:47 -8.859749 0.547448 BFGS: 2 12:27:47 -8.879697 0.070777 BFGS: 3 12:27:47 -8.879998 0.005384 BFGS: 4 12:27:47 -8.880000 0.000048 BFGS: 5 12:27:47 -8.880000 0.000000 BFGS: 6 12:27:47 -8.880000 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6504629376501224e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8552280175963056, 9.005019785379297e-33, -1.2883854709400807e-32], [1.5551634478670535e-33, 2.8552280175963056, 7.871766963432426e-18], [1.5295337717364763e-32, 7.871766963432403e-18, 2.8552280175963056]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.65046294e-14 1.65046294e-14 1.65046294e-14 -2.11534466e-30 2.78972065e-62 3.93857012e-63] energy per atom = -4.44000000000683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0