element:
Rh
lattice type:
bcc
modelname:
Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000

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

Optimization terminated successfully.
         Current function value: -11.190175
         Iterations: 28
         Function evaluations: 56
{'lattice_constant': 2.977172687649727, 'cohesive_energy': 5.595087476808548, 'element': 'Rh', 'species': 'Rh" "Rh', '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': 56, 'warnflag': 0, 'repeat': 0}