element:
Xe
lattice type:
fcc
modelname:
EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_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


Failed to perform relaxation using initial lattice constant guess of 3.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.



Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms

Optimization terminated successfully.
         Current function value: 0.123765
         Iterations: 32
         Function evaluations: 64
{'lattice_constant': 6.6462337777018545, 'cohesive_energy': -0.030941166998505704, 'element': 'Xe', 'species': 'Xe" "Xe" "Xe" "Xe', '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': 32, 'func_calls': 64, 'warnflag': 0, 'repeat': 0}