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: Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_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 16:47:54 -6.395104 0.220975 BFGS: 1 16:47:54 -6.397045 0.189182 BFGS: 2 16:47:54 -6.402632 0.012594 BFGS: 3 16:47:54 -6.402659 0.000783 BFGS: 4 16:47:54 -6.402659 0.000004 BFGS: 5 16:47:54 -6.402659 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.779926082886128e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.270777979095292, 4.997868370089189e-36, 1.4145388456698648e-34], [1.2737125805350367e-33, 3.270777979095292, 1.3453557830292273e-19], [-1.4104035088948663e-34, 1.3453557830292275e-19, 3.270777979095292]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.77992608e-11 -5.77992608e-11 -5.77992608e-11 3.94121871e-32 6.00090982e-36 -3.83972205e-55] energy per atom = -3.2013296410748096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0