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_Al__SM_811588957187_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: 5.779925970512423e-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, 6.902501657457057e-33, 6.033394648150346e-35], [1.4368256446008484e-32, 3.270777979095292, -4.617527138169213e-19], [2.553410303236823e-35, -4.617527138169207e-19, 3.270777979095292]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.77992597e-11 -5.77992597e-11 -5.77992597e-11 -1.63001028e-29 4.34718820e-61 2.51644991e-59] 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