[Pw_forum] A possible bug in epsilon.f90

[Marton]

Hi Jia,

I don't think there is a bug there. If you go a few lines above in the same
file, you find, for example:

 IF ( nspin == 1) full_occ = 2.0d0

which means that full_occ takes care of the occupations.

HTH

Marton Voros

--
Aneesur Rahman Fellow
Materials Science Division
Argonne National Laboratory


On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen <jiachenchem at gmail.com> wrote:

> Dear All,
>
> I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd:
> =======================================================
> IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band
> number', 1)
> =======================================================
> I think it should be:
> REAL(nbnd,DP)*full_occ <= nelec/2.0
>
> Let me know if I missed something...
>
> Cheers
> Jia
>
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