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"""Test calculation for unoccupied states using IVOs."""
from ase.build import molecule
from gpaw.cluster import Cluster
from gpaw import GPAW, KohnShamConvergenceError, FermiDirac
from gpaw.eigensolvers import CG, RMMDIIS
calc_parms = [
{'xc': 'PBE0:unocc=True',
'eigensolver': RMMDIIS(niter=5),
'convergence': {
'energy': 0.005,
'bands': -2,
'eigenstates': 1e-4,
'density': 1e-3}},
{'xc': 'PBE0:excitation=singlet',
'convergence': {
'energy': 0.005,
'bands': 'occupied',
'eigenstates': 1e-4,
'density': 1e-3}}]
def calc_me(atoms, nbands):
"""Do the calculation."""
molecule_name = atoms.get_chemical_formula()
atoms.set_initial_magnetic_moments([-1.0, 1.0])
fname = '.'.join([molecule_name, 'PBE-SIN'])
calc = GPAW(h=0.25,
xc='PBE',
eigensolver=CG(niter=5),
nbands=nbands,
txt=fname + '.log',
occupations=FermiDirac(0.0, fixmagmom=True),
convergence={
'energy': 0.005,
'bands': nbands,
'eigenstates': 1e-4,
'density': 1e-3})
atoms.calc = calc
try:
atoms.get_potential_energy()
except KohnShamConvergenceError:
pass
if calc.scf.converged:
for calcp in calc_parms:
calc.set(**calcp)
try:
calc.calculate(system_changes=[])
except KohnShamConvergenceError:
break
if calc.scf.converged:
calc.write(fname + '.gpw', mode='all')
loa = Cluster(molecule('NaCl'))
loa.minimal_box(border=6.0, h=0.25, multiple=16)
loa.center()
loa.translate([0.001, 0.002, 0.003])
nbands = 25
calc_me(loa, nbands)
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