element=lattice type=modelname=Zr bcc EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_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

Optimization terminated successfully.
         Current function value: -6.417555
         Iterations: 27
         Function evaluations: 56
{'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'repeat': 0, 'cohesive_energy': 6.417554674551703, 'space_group': 'Im-3m', 'element': 'Zr', 'lattice_constant': 3.5623285889625564, 'wyckoff_code': '2a', 'crystal_structure': 'bcc', 'iterations': 27, 'warnflag': 0, 'species': 'Zr" "Zr', 'func_calls': 56}