[Pw_forum] A possible bug in epsilon.f90

[Marton]

Can you please be more specific? Do you have an example that you expect to
work but has problems?

Marton

On Feb 6, 2017 11:09 PM, "Jia Chen" <jiachenchem at gmail.com> wrote:

> 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
>>
>
>
> _______________________________________________
> 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/20170207/9163c4d6/attachment.html>