element=lattice type=modelname=Ni diamond EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005

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: -24.340129
         Iterations: 30
         Function evaluations: 62
{'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]]', 'repeat': 0, 'cohesive_energy': 3.042516135210833, 'space_group': 'Fd-3m', 'element': 'Ni', 'lattice_constant': 4.953088331222535, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 30, 'warnflag': 0, 'species': 'Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni', 'func_calls': 62}