[Pw_forum] A possible bug in epsilon.f90

[Jia Chen]

Hi Marton,

Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1 is
totally fine.

On Mon, Feb 6, 2017 at 11:15 PM, Marton <vormar at gmail.com> wrote:

> 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
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170207/0d338366/attachment.html>