element(s): ['Al'] 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: ['3.233'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 3.233]] ========================================= Step Time Energy fmax BFGS: 0 13:54:11 -7.055820 0.4889 BFGS: 1 13:54:11 -7.065431 0.4278 BFGS: 2 13:54:11 -7.091390 0.0982 BFGS: 3 13:54:11 -7.092587 0.0102 BFGS: 4 13:54:11 -7.092600 0.0002 BFGS: 5 13:54:11 -7.092600 0.0000 BFGS: 6 13:54:11 -7.092600 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.962367246764969e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.3099916629278714, -1.1796874190314314e-32, -4.5801293723275445e-33], [-8.66179226120507e-33, 3.3099916629278714, -1.867208815587564e-19], [4.886601495064885e-33, -1.8672088155876264e-19, 3.3099916629278714]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.96236725e-13 -3.96236725e-13 -3.96236725e-13 -1.30619527e-30 1.40629578e-34 8.99597778e-53] energy per atom = -3.5463000870039325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0