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 16:11:19 -14.318918 0.065831 BFGS: 1 16:11:19 -14.319095 0.060199 BFGS: 2 16:11:19 -14.320009 0.000580 BFGS: 3 16:11:19 -14.320009 0.000005 BFGS: 4 16:11:19 -14.320009 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.430829535901617e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 3.7149596e-37 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00]] cellpar = Cell([[4.0501995515725815, 1.0147702709216071e-33, -1.38386843746967e-33], [1.014383113023351e-33, 4.0501995515725815, -1.8779981763232287e-20], [1.4770945266617635e-32, -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 5.27644631e-27 -3.52215852e-35 5.13774901e-51] 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