element=lattice type=modelname=Zr diamond EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_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: -37.383554
         Iterations: 31
         Function evaluations: 66
{'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': 4.67294428269595, 'space_group': 'Fd-3m', 'element': 'Zr', 'lattice_constant': 6.148611027002334, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr', 'func_calls': 66}