element:
Au
lattice type:
sc
modelname:
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000

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

Optimization terminated successfully.
         Current function value: -3.618819
         Iterations: 26
         Function evaluations: 53
{'lattice_constant': 2.750163748860359, 'cohesive_energy': 3.618819071362678, 'element': 'Au', 'species': 'Au', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 26, 'func_calls': 53, 'warnflag': 0, 'repeat': 0}