[Pw_forum] Fermi energy in 'scf' and 'nscf'

[Jess Kondor]

Paolo,

Yes, FFT grid is the same for scf and nscf, only k-point mesh is different
(13x13x1  -scf vs. 23x23x1 -nscf). But, I repeated again scf calculation and
funny enough Fermi level is 3.86 eV (not 5.05 eV as before). I will repeat
nscf again to see what is going on.

cheers,
 J.

On 6/6/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Jun 5, 2007, at 22:43 , Jess Kondor wrote:
>
> >  I performed 'scf' and 'nscf' calculations with 'm-v' smearing
> > method. In the end of both calculations, the Fermi energy is the
> > same. But if these calculations are performed using 'tetrahedra',
> > Fermi levels are different ( 5.05 eV from 'scf' and 3.86 eV from
> > 'nscf'). Is it normal?
>
> are the grid for scf and nscf the same? are you getting the same
> Kohn-Sham eigenvalues?
>
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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-- 
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 Jess Kondor

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