element:
Mn
lattice type:
fcc
modelname:
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000

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: -36.030131
         Iterations: 27
         Function evaluations: 56
{'lattice_constant': 3.4745796024799356, 'cohesive_energy': 9.007532785924674, 'element': 'Mn', 'species': 'Mn" "Mn" "Mn" "Mn', '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': 27, 'func_calls': 56, 'warnflag': 0, 'repeat': 0}