Source code for ase2sprkkr.potentials.test.test_occupancy

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)