element=lattice type=modelname=Fe diamond EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_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: -4.161501
         Iterations: 31
         Function evaluations: 64
{'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': 2.080750419072267, 'space_group': 'Fd-3m', 'element': 'Fe', 'lattice_constant': 5.3450373888015745, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe', 'func_calls': 64}