"""Adding of empty spheres into the structure"""
[docs]
def main():
from ase.build import bulk
from ase2sprkkr import SPRKKR
atoms = bulk("Cu", "fcc", a=3.6, orthorhombic=True)
atoms = atoms[:1]
calc = SPRKKR()
# default values
# out = calc.calculate(atoms=atoms, options={'NITER': 1 }, empty_spheres=True)
# min and max radius
# out = calc.calculate(atoms=atoms, options={'NITER': 1 }, empty_spheres=(0.5, 1.5))
# custom arguments of ase2sprkkr.bindings.empty_spheres, resulting either in calling
# es_finder, if it is available, or xband empty_spheres routines, called from the function
# empty_spheres in ase2sprkkr.bindings.xband.spheres (compiled from spheres.pyx)
out = calc.calculate( # noqa F841
atoms=atoms, options={"NITER": 1}, empty_spheres={"max_radius": 2.0, "verbose": True, "max_spheres": 300}
)
print(atoms.positions)
if __name__ == "__main__":
main()