element:
Au
lattice type:
diamond
modelname:
EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_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


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


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


Failed to perform relaxation using initial lattice constant guess of 3.5 Angstroms
Exception message:
Calling "compute" failed.


Attempting to perform relaxation using initial lattice constant guess of 4.0 Angstroms


Failed to perform relaxation using initial lattice constant guess of 4.0 Angstroms
Exception message:
Calling "compute" failed.


Attempting to perform relaxation using initial lattice constant guess of 4.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 4.5 Angstroms
Exception message:
Calling "compute" failed.


Attempting to perform relaxation using initial lattice constant guess of 5.0 Angstroms

Optimization terminated successfully.
         Current function value: -21.996247
         Iterations: 28
         Function evaluations: 59
{'lattice_constant': 5.660682737827301, 'cohesive_energy': 2.7495308424897584, 'element': 'Au', 'species': 'Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', 'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'iterations': 28, 'func_calls': 59, 'warnflag': 0, 'repeat': 0}