element=lattice type=modelname=Fe diamond EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_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

Optimization terminated successfully.
         Current function value: -5.744059
         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': 2.8720296229875033, 'space_group': 'Fd-3m', 'element': 'Fe', 'lattice_constant': 5.42467373013497, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe', 'func_calls': 64}