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_MendelevAstaRahman_2009_AlMg__MO_658278549784_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 10:13:20 -6.617559 0.021196 BFGS: 1 10:13:20 -6.617578 0.019296 BFGS: 2 10:13:20 -6.617666 0.000218 BFGS: 3 10:13:20 -6.617666 0.000002 BFGS: 4 10:13:20 -6.617666 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6270444029602193e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.238405778771956, 8.881592156997885e-33, 8.086661624567736e-34], [3.9637214608109324e-33, 3.238405778771956, 2.7670943585067166e-20], [8.817685687620948e-33, 2.767094358505821e-20, 3.238405778771956]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.62704440e-11 -1.62704440e-11 -1.62704440e-11 -6.40989034e-28 -2.44859349e-35 3.00333310e-51] energy per atom = -3.3088330512733415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0