element(s): ['Fe'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9647'] model name: MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.9647, 0, 0], [0, 2.9647, 0], [0, 0, 2.9647]] ========================================= Step Time Energy fmax BFGS: 0 15:55:11 -8.456215 1.128478 BFGS: 1 15:55:11 -8.505480 0.904798 BFGS: 2 15:55:11 -8.579873 0.041375 BFGS: 3 15:55:11 -8.579996 0.007208 BFGS: 4 15:55:11 -8.580000 0.000045 BFGS: 5 15:55:11 -8.580000 0.000000 BFGS: 6 15:55:11 -8.580000 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.669793607097662e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8636573330356714, 1.626881987539871e-33, -9.737367779533183e-34], [9.97116629108323e-34, 2.8636573330356714, -1.5315230087249986e-19], [1.3857854091591396e-33, -1.5315230087254885e-19, 2.8636573330356714]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.66979361e-14 -2.66979361e-14 -2.66979361e-14 -4.29159784e-31 -8.61132179e-35 -6.49494454e-52] energy per atom = -4.290000011128767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0