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from ase.visualize import view
from ase.build import fcc111, add_adsorbate
from gpaw import GPAW
from gpaw.mixer import MixerSum
import gpaw.dscf as dscf
filename = 'homo'
c_mol = GPAW(nbands=9,
h=0.2,
xc='RPBE',
kpts=(8, 6, 1),
spinpol=True,
convergence={'energy': 100,
'density': 100,
'eigenstates': 1.0e-9,
'bands': 'occupied'},
txt='CO_homo.txt')
calc = GPAW(nbands=80,
h=0.2,
xc='RPBE',
kpts=(8, 6, 1),
eigensolver='cg',
spinpol=True,
mixer=MixerSum(nmaxold=5, beta=0.1, weight=100),
convergence={'energy': 100,
'density': 100,
'eigenstates': 1.0e-7,
'bands': -10},
txt=filename + '.txt')
# Import Slab with relaxed CO
slab = fcc111('Pt', size=(1, 2, 3), orthogonal=True)
add_adsorbate(slab, 'C', 2.0, 'ontop')
add_adsorbate(slab, 'O', 3.15, 'ontop')
slab.center(axis=2, vacuum=4.0)
view(slab)
molecule = slab.copy()
del molecule[:-2]
# Molecule
molecule.calc = c_mol
molecule.get_potential_energy()
# Homo wavefunction
wf_u = [kpt.psit_nG[4] for kpt in c_mol.wfs.kpt_u]
# Homo projector overlaps
mol = range(len(slab))[-2:]
p_uai = [dict([(mol[a], P_ni[4]) for a, P_ni in kpt.P_ani.items()])
for kpt in c_mol.wfs.kpt_u]
# Slab with adsorbed molecule
slab.calc = calc
orbital = dscf.AEOrbital(calc, wf_u, p_uai, Estart=-100.0, Eend=0.0)
dscf.dscf_calculation(calc, [[-1.0, orbital, 1]], slab)
slab.get_potential_energy()
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