element:
Pt
lattice type:
bcc
modelname:
EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_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: -10.897867
         Iterations: 25
         Function evaluations: 51
{'lattice_constant': 3.113851583003999, 'cohesive_energy': 5.44893329554486, 'element': 'Pt', 'species': 'Pt" "Pt', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 25, 'func_calls': 51, 'warnflag': 0, 'repeat': 0}