element:
Zr
lattice type:
diamond
modelname:
MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000

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

Optimization terminated successfully.
         Current function value: -26.387345
         Iterations: 33
         Function evaluations: 67
{'lattice_constant': 6.513780981302261, 'cohesive_energy': 3.298418109899486, 'element': 'Zr', 'species': 'Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr', '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}