element:
Ga
lattice type:
fcc
modelname:
Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000

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

Optimization terminated successfully.
         Current function value: -5.748031
         Iterations: 31
         Function evaluations: 69
{'lattice_constant': 3.729053497314453, 'cohesive_energy': 1.4370077499077236, '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': 31, 'func_calls': 69, 'warnflag': 0, 'repeat': 0}