element:
Au
lattice type:
fcc
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: -15.444900
         Iterations: 32
         Function evaluations: 67
{'lattice_constant': 4.149889349937439, 'cohesive_energy': 3.86122503407724, 'element': 'Au', 'species': 'Au" "Au" "Au" "Au', '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': 32, 'func_calls': 67, 'warnflag': 0, 'repeat': 0}