[gpaw-users] Fermi level of Au-bulk

[Andrew Logsdail]

Hi Torsten,

Perhaps what you need to ask yourself is what is the reported Fermi 
Level relative too? How do we access this reference point in a 3D bulk 
calculation?

All the best,

Andy

On 23/03/15 10:11, Torsten Hahn wrote:
> 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.
>
>
>
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-- 
Dr. Andrew Logsdail

University College London,
Kathleen Lonsdale Materials Chemistry,
Department of Chemistry,
20 Gordon St.,
London WC1H 0AJ

T: +44 207 679 0312
E: a.logsdail at ucl.ac.uk