element=lattice type=modelname=Zr diamond EAM_Dynamo_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_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


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

Optimization terminated successfully.
         Current function value: -37.070163
         Iterations: 33
         Function evaluations: 69
{'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': 4.633770339558852, 'space_group': 'Fd-3m', 'element': 'Zr', 'lattice_constant': 6.720036327838906, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 33, 'warnflag': 0, 'species': 'Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr', 'func_calls': 69}