[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(atoms=atoms, options={'NITER': 1 }, empty_spheres={'max_radius': 2., 'verbose' : True, 'max_spheres': 300})
print(atoms.positions)
if __name__ == '__main__':
main()