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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 11:15:48 -7.382732 0.490882 BFGS: 1 11:15:48 -7.392146 0.404654 BFGS: 2 11:15:49 -7.413777 0.046658 BFGS: 3 11:15:49 -7.414114 0.005906 BFGS: 4 11:15:49 -7.414119 0.000117 BFGS: 5 11:15:49 -7.414119 0.000001 BFGS: 6 11:15:49 -7.414119 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.922331720828514e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.305492069548127, -2.9132884997242202e-33, 1.4078183762043818e-33], [-1.4886083104161406e-32, 3.305492069548127, -1.1340512612964767e-19], [-9.197841907305928e-35, -1.1340512612964093e-19, 3.305492069548127]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.92233172e-13 -3.92233172e-13 -3.92233172e-13 4.39296710e-30 -2.35021170e-35 -2.76852366e-53] energy per atom = -3.7070597223797654 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0