element:
Ga
lattice type:
fcc
modelname:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_000

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

Optimization terminated successfully.
         Current function value: -11.351717
         Iterations: 30
         Function evaluations: 61
{'lattice_constant': 4.131073072552681, 'cohesive_energy': 2.837929140086863, 'element': 'Ga', 'species': 'Ga" "Ga" "Ga" "Ga', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 30, 'func_calls': 61, 'warnflag': 0, 'repeat': 0}