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from ase.build import bulk
from gpaw import GPAW, PW
cu = bulk('Cu', 'fcc', a=3.6)
for smearing in [{'name': 'improved-tetrahedron-method'},
{'name': 'tetrahedron-method'},
{'name': 'fermi-dirac', 'width': 0.05},
{'name': 'marzari-vanderbilt', 'width': 0.2}]:
name = ''.join(word[0].upper() for word in smearing['name'].split('-'))
width = smearing.get('width')
if width:
name += f'-{width}'
for k in range(8, 21):
cu.calc = GPAW(
mode=PW(400),
kpts=(k, k, k),
occupations=smearing,
txt=f'Cu-{name}-{k}.txt')
e = cu.get_potential_energy()
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