element:
Fe
lattice type:
diamond
modelname:
MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_000

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

Optimization terminated successfully.
         Current function value: -17.574706
         Iterations: 31
         Function evaluations: 62
{'lattice_constant': 4.750845059752464, 'cohesive_energy': 2.1968383084326017, 'element': 'Fe', 'species': 'Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe', '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': 31, 'func_calls': 62, 'warnflag': 0, 'repeat': 0}