element:
Rh
lattice type:
diamond
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: -33.619363
         Iterations: 32
         Function evaluations: 66
{'lattice_constant': 5.686563968658447, 'cohesive_energy': 4.202420417574882, 'element': 'Rh', 'species': 'Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh" "Rh', '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': 66, 'warnflag': 0, 'repeat': 0}