element=lattice type=modelname=Fe diamond EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000

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


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


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 3.0 Angstroms


Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms

Optimization terminated successfully.
         Current function value: -5.427158
         Iterations: 31
         Function evaluations: 63
{'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.0 0.5 0.5] [0.25 0.75 0.75] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.5 0.5 0.0] [0.75 0.75 0.25]]', 'repeat': 0, 'cohesive_energy': 2.7135788098229514, 'space_group': 'Fd-3m', 'element': 'Fe', 'lattice_constant': 5.409579315781594, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe', 'func_calls': 63}