[Pw_forum] A possible bug in epsilon.f90

[Jia Chen]

Dear Marton Voros,

I attached a simple example to this email. And epsilon calculation ended
with "bad band number" error. QE version is 6.0.

Cheers

On Tue, Feb 7, 2017 at 10:48 AM, Marton <vormar at gmail.com> wrote:

> 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
>>>>
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>>>
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>>
>>
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