element(s): ['Al'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.039'] 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 = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 13:54:16 -14.318918 0.0658 BFGS: 1 13:54:16 -14.319095 0.0602 BFGS: 2 13:54:16 -14.320009 0.0006 BFGS: 3 13:54:16 -14.320009 0.0000 BFGS: 4 13:54:16 -14.320009 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.4308295359016176e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.37873607e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.71495960e-37 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.0501995515725815, 1.7752896048628094e-32, -3.3292050892933186e-33], [1.623086109275652e-32, 4.0501995515725815, -1.877998176323178e-20], [7.276314652696811e-33, -1.8779981763233302e-20, 4.0501995515725815]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.43082954e-11 -2.43082954e-11 -2.43082954e-11 1.01044206e-28 -3.52215852e-35 -2.59998299e-52] energy per atom = -3.580002264562828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0