element=lattice type=modelname=Zr diamond EAM_Dynamo_ZhouJohnsonWadley_2004_Zr__MO_103270551167_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


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


Attempting to perform relaxation using initial lattice constant guess of 4.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 4.0 Angstroms


Attempting to perform relaxation using initial lattice constant guess of 4.5 Angstroms

Optimization terminated successfully.
         Current function value: -9.644310
         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': 4.822154977523933, 'space_group': 'Fd-3m', 'element': 'Zr', 'lattice_constant': 6.522286328673364, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr', 'func_calls': 64}