element:
Ni
lattice type:
diamond
modelname:
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_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: -24.088197
         Iterations: 31
         Function evaluations: 63
{'lattice_constant': 5.222051981091505, 'cohesive_energy': 3.0110245759410454, 'element': 'Ni', 'species': 'Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', '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]]', 'iterations': 31, 'func_calls': 63, 'warnflag': 0, 'repeat': 0}