import ase
import ase2sprkkr
from ase.build import bulk
if __package__:
from .init_tests import TestCase, patch_package
else:
from init_tests import TestCase, patch_package
__package__, __name__ = patch_package(__package__, __name__)
if True:
from ...sprkkr.sprkkr_atoms import SPRKKRAtoms
from ...sprkkr.calculator import SPRKKR
[docs]
class TestOccupancy(TestCase):
[docs]
def test(self):
print('ASE version:', ase.__version__)
print('ASE2SPRKKR version:', ase2sprkkr.__version__)
Cu = bulk('Cu',a=3.6)
atoms = SPRKKRAtoms.promote_ase_atoms(Cu)
atoms.sites[0].occupation.set({'Cu':0.75, 'Ni':0.25 })
scf_opts = {
'SITES.NL':3,
'TAU.BZINT':'POINTS',
'TAU.NKTAB3D':500,
'SCF.VXC':'VWN',
'SCF.NITER':200,
'SCF.MIX':0.1,
'SCF.MIXOP':0.1,
'SCF.TOL':1E-5,
}
calculator=SPRKKR(atoms=atoms)
calculator.save_input(input_file='Cu.inp', potential_file='Cu.pot', options=scf_opts)