element=lattice type=modelname=Zr bcc EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_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: -12.835109
         Iterations: 27
         Function evaluations: 56
{'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'repeat': 0, 'cohesive_energy': 6.417554674684684, 'space_group': 'Im-3m', 'element': 'Zr', 'lattice_constant': 3.562328124046327, 'wyckoff_code': '2a', 'crystal_structure': 'bcc', 'iterations': 27, 'warnflag': 0, 'species': 'Zr" "Zr', 'func_calls': 56}