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: EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 ==== 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 16:05:32 -8.088754 1.282851 BFGS: 1 16:05:32 -8.152952 1.042910 BFGS: 2 16:05:32 -8.243938 0.113793 BFGS: 3 16:05:32 -8.244856 0.013894 BFGS: 4 16:05:32 -8.244870 0.000027 BFGS: 5 16:05:32 -8.244870 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.345674693463225e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.855324619475835, 3.4317400044958124e-33, -2.8192399225373682e-33], [1.0074733251723881e-32, 2.855324619475835, -3.813422637102769e-18], [-3.748349673363392e-33, -3.813422637102814e-18, 2.855324619475835]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [5.34567469e-10 5.34567469e-10 5.34567469e-10 9.11346896e-28 1.07089566e-33 3.72276297e-50] energy per atom = -4.12243510073564 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0