element(s): ['W'] 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: ['3.2041'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.2041, 0, 0], [0, 3.2041, 0], [0, 0, 3.2041]] ========================================= Step Time Energy fmax BFGS: 0 16:26:39 -17.479456 1.076286 BFGS: 1 16:26:39 -17.514195 0.419529 BFGS: 2 16:26:39 -17.519954 0.032964 BFGS: 3 16:26:39 -17.519988 0.000873 BFGS: 4 16:26:39 -17.519988 0.000002 BFGS: 5 16:26:39 -17.519988 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.726295340347294e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.1648494549957236, 3.888700734786663e-33, -9.60626383993347e-33], [-7.069194457271257e-34, 3.164849454995723, 3.490832823029871e-18], [5.396195059563587e-33, 3.490832823029859e-18, 3.1648494549957236]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.72629534e-12 -5.72629534e-12 -5.72629534e-12 -9.62619198e-28 6.15296367e-34 6.20619007e-50] energy per atom = -8.759994057145425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0