element:
Ta
lattice type:
diamond
modelname:
MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000

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

Optimization terminated successfully.
         Current function value: -64.771493
         Iterations: 33
         Function evaluations: 67
{'lattice_constant': 5.858234286308289, 'cohesive_energy': 8.09643667462088, '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': 33, 'func_calls': 67, 'warnflag': 0, 'repeat': 0}