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 18:32:17 -8.837893 0.771660 BFGS: 1 18:32:17 -8.859749 0.547448 BFGS: 2 18:32:17 -8.879697 0.070777 BFGS: 3 18:32:17 -8.879998 0.005384 BFGS: 4 18:32:17 -8.880000 0.000048 BFGS: 5 18:32:17 -8.880000 0.000000 BFGS: 6 18:32:17 -8.880000 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6278865252480095e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.855228017596305, 9.723719204216395e-33, 6.658318114142647e-33], [6.410956919293032e-33, 2.855228017596305, 7.904194957955719e-18], [8.352210848344413e-33, 7.904194957955719e-18, 2.855228017596305]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.62788653e-14 1.62788653e-14 1.62788653e-14 -2.23520502e-30 -1.56119899e-35 4.73043104e-51] 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