element:
Al
lattice type:
diamond
modelname:
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -17.807746
         Iterations: 34
         Function evaluations: 71
{'lattice_constant': 5.798877999186516, 'cohesive_energy': 2.2259682160299294, 'element': 'Al', 'species': 'Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', 'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'iterations': 34, 'func_calls': 71, 'warnflag': 0, 'repeat': 0}