element:
Ta
lattice type:
diamond
modelname:
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000

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

Optimization terminated successfully.
         Current function value: -46.144548
         Iterations: 32
         Function evaluations: 66
{'lattice_constant': 5.757878303527832, 'cohesive_energy': 5.768068544438309, 'element': 'Ta', 'species': 'Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta', '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}