element:
Ga
lattice type:
diamond
modelname:
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_003

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

Optimization terminated successfully.
         Current function value: -19.883232
         Iterations: 32
         Function evaluations: 67
{'lattice_constant': 5.536941289901733, 'cohesive_energy': 2.4854039591393686, 'element': 'Ga', 'species': 'Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga', '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': 32, 'func_calls': 67, 'warnflag': 0, 'repeat': 0}