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_2004_Al__MO_131650261510_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 15:46:54 -7.055820 0.488840 BFGS: 1 15:46:54 -7.065430 0.427885 BFGS: 2 15:46:54 -7.091354 0.099571 BFGS: 3 15:46:54 -7.092587 0.010045 BFGS: 4 15:46:54 -7.092599 0.000186 BFGS: 5 15:46:54 -7.092600 0.000000 BFGS: 6 15:46:54 -7.092600 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5813014352302307e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.309969239455833, 5.6097931110228186e-33, -3.400562333890746e-34], [7.13746740022193e-33, 3.309969239455833, 4.347990485771949e-22], [1.928272462589851e-34, 4.347990485775178e-22, 3.309969239455833]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.58130144e-12 -1.58130144e-12 -1.58130144e-12 5.44130424e-31 9.37543221e-35 -7.57167401e-53] energy per atom = -3.546298796876821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0