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 16:46:04 -7.055820 0.488873 BFGS: 1 16:46:04 -7.065431 0.427779 BFGS: 2 16:46:04 -7.091390 0.098180 BFGS: 3 16:46:04 -7.092587 0.010194 BFGS: 4 16:46:04 -7.092600 0.000156 BFGS: 5 16:46:04 -7.092600 0.000000 BFGS: 6 16:46:04 -7.092600 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.965347253668625e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.309991662927871, -1.0710950513563872e-32, 5.688249864011944e-34], [-9.612065448282944e-33, 3.309991662927871, -1.94815897630077e-19], [4.444357526148691e-34, -1.9481589763007604e-19, 3.309991662927871]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.96534725e-13 -3.96534725e-13 -3.96534725e-13 9.23905179e-32 3.21967182e-62 -1.98654475e-61] energy per atom = -3.546300087003933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0