element:
Pt
lattice type:
bcc
modelname:
EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_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 "compute" failed.


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms

Optimization terminated successfully.
         Current function value: -10.989799
         Iterations: 26
         Function evaluations: 53
{'lattice_constant': 3.1602882921695716, 'cohesive_energy': 5.494899644576011, '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': 26, 'func_calls': 53, 'warnflag': 0, 'repeat': 0}