[gpaw-users] Fermi level of Au-bulk

[Torsten Hahn]

Dear all,

i was just wondering, why does a simple calculation of Au-bulk (see attached script) gives a a completely wrong fermi level?

===

from gpaw import GPAW, Mixer
from ase.lattice import bulk

aubulk = bulk('Au', cubic=True)

c = GPAW(
 gpts=(32,32,32),
 mode='fd',
 mixer=Mixer(),
 kpts=(5,5,5))

aubulk.set_calculator(c)

aubulk.get_potential_energy()

===

Gives a Fermi Level of  9.6 eV, which is way above the expected 5.2 ?


Best,
Torsten.