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_VailheFarkas_1997_CoAl__MO_284963179498_005 ==== 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 11:14:57 -6.587705 0.083682 BFGS: 1 11:14:57 -6.587989 0.073718 BFGS: 2 11:14:57 -6.588996 0.000599 BFGS: 3 11:14:57 -6.588996 0.000137 BFGS: 4 11:14:57 -6.588996 0.000013 BFGS: 5 11:14:57 -6.588996 0.000001 BFGS: 6 11:14:58 -6.588996 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2328005441774154e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.24938473427563, -1.1627145197330192e-32, 3.1668832429509146e-34], [-2.683987520903564e-32, 3.24938473427563, -2.0918820853125336e-21], [2.1262752101048046e-32, -2.091882085332779e-21, 3.24938473427563]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.23280054e-10 -1.23280054e-10 -1.23280054e-10 -1.11845925e-27 -3.64811239e-35 7.53125366e-52] energy per atom = -3.294498058837325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0