element:
Fe
lattice type:
fcc
modelname:
Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001

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

Optimization terminated successfully.
         Current function value: -16.008178
         Iterations: 30
         Function evaluations: 62
{'lattice_constant': 3.6583647802472115, 'cohesive_energy': 4.0020445913247125, 'element': 'Fe', 'species': 'Fe" "Fe" "Fe" "Fe', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 30, 'func_calls': 62, 'warnflag': 0, 'repeat': 0}