element:
Pb
lattice type:
fcc
modelname:
EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_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
Exception message:
Calling "kim_model.compute" failed.



Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms

Optimization terminated successfully.
         Current function value: -8.079996
         Iterations: 39
         Function evaluations: 78
{'lattice_constant': 4.949355554580693, 'cohesive_energy': 2.0199990748372767, 'element': 'Pb', 'species': 'Pb" "Pb" "Pb" "Pb', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 39, 'func_calls': 78, 'warnflag': 0, 'repeat': 0}