element:
Ni
lattice type:
fcc
modelname:
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_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: -17.799990
         Iterations: 35
         Function evaluations: 70
{'lattice_constant': 3.5196183800697334, 'cohesive_energy': 4.4499975188567555, 'element': 'Ni', 'species': 'Ni" "Ni" "Ni" "Ni', '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': 35, 'func_calls': 70, 'warnflag': 0, 'repeat': 0}