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from ase.build import fcc111, add_adsorbate
from gpaw import GPAW, PW
# Slab with CO:
slab = fcc111('Pt', size=(1, 1, 3))
add_adsorbate(slab, 'C', 2.0, 'ontop')
add_adsorbate(slab, 'O', 3.15, 'ontop')
slab.center(axis=2, vacuum=4.0)
slab.calc = GPAW(mode=PW(400),
xc='RPBE',
kpts=(12, 12, 1),
convergence={'bands': -10},
txt='top.txt')
slab.get_potential_energy()
slab.calc.write('top.gpw', mode='all')
# Molecule
molecule = slab[-2:]
molecule.calc = GPAW(mode=PW(400),
xc='RPBE',
kpts=(12, 12, 1),
txt='CO.txt')
molecule.get_potential_energy()
molecule.calc.write('CO.gpw', mode='all')
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