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 11:15:28 -6.395104 0.220975 BFGS: 1 11:15:28 -6.397045 0.189182 BFGS: 2 11:15:29 -6.402632 0.012594 BFGS: 3 11:15:29 -6.402659 0.000783 BFGS: 4 11:15:29 -6.402659 0.000004 BFGS: 5 11:15:29 -6.402659 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.779992995563787e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.27077797909529, 3.141565914573083e-33, 1.9369202064589736e-32], [3.1460411182558004e-33, 3.27077797909529, 1.772278314721168e-19], [8.214563148311745e-35, 1.7722783147213e-19, 3.27077797909529]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.77999300e-11 -5.77999300e-11 -5.77999300e-11 -1.42171111e-26 2.40036393e-35 -9.65359817e-52] energy per atom = -3.201329641074809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0