element:
Ga
lattice type:
bcc
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: -6.300167
         Iterations: 28
         Function evaluations: 57
{'lattice_constant': 3.1133407428860664, 'cohesive_energy': 3.1500835988344003, 'element': 'Ga', 'species': 'Ga" "Ga', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 28, 'func_calls': 57, 'warnflag': 0, 'repeat': 0}