element:
Au
lattice type:
fcc
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: -12.132284
         Iterations: 29
         Function evaluations: 60
{'lattice_constant': 4.153700065612796, 'cohesive_energy': 3.0330710327000254, 'element': 'Au', 'species': 'Au" "Au" "Au" "Au', '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': 29, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}