[QE-developers] Eigenvalue difference between 'scf' and 'bands' calculations

[Paolo Giannozzi]

Hi, I think I have found the problem, but the solution is not
straightforward. Some explanations here:
https://gitlab.com/QEF/q-e/-/issues/230
If the correct value of "ibrav" works for you, keep using it and ignore the
problem. Solving it will take some time and effort. Thank you for reporting
this

Paolo

On Thu, Sep 24, 2020 at 4:38 AM Jung-Hoon Lee <jhlee.david at gmail.com> wrote:

> Dear Paolo,
>
> Thanks for your response.
>
> When I change the cell parameter setting from ibrav =0 with
> CELL_PARAMETERS to ibrav = -5 with A,B,C,cosAB,cosBC,and cosAC, the problem
> is solved. It seems my previous cell parameter setting (ibrav=0 with
> CELL_PARAMETERS) is not enough to provide the correct bravais lattice
> information to QE code. Maybe not enough number of digits? But, I don’t
> still understand why this different setting gives such a large eigenvalue
> difference.
>
> Cheers,
> Jung-Hoon
>
> --
> Jung-Hoon Lee, Ph. D.
>
> Senior Research Scientist
> Computational Science Research Center
> Korea Institute of Science and Technology (KIST)
>
> Email: jhlee84 at kist.re.kr <jhlee84 at kist.re.kr>
> https://sites.google.com/site/junghoonleedavid/
>
> 2020. 9. 24. 02:48, Paolo Giannozzi <p.giannozzi at gmail.com> 작성:
>
> Very strange. There is clearly something not right going on: notice the
> "negative charge", that should not exist for norm-conserving PP's.
>
> Paolo
>
> On Wed, Sep 23, 2020 at 10:08 AM Jung-Hoon Lee <jhlee.david at gmail.com>
> wrote:
>
>> Dear Developers,
>>
>> I’ve been trying to compute the band structure of UIO66 MOF.
>> Interestingly, however, the computed eigenvalues obtained from ‘bands’
>> calculation are very different from those obtained from ’scf’ calculation
>> as attached. Since the band gap is at the gamma point I’ve compared
>> eigenvalues at the gamma point. The band gap difference at the gamma point
>> is about about 2.4 eV. This is very strange…could you take a look at input
>> and out files?
>>
>> Thank you, in advance, for your help.
>>
>> Cheers,
>> Jung-Hoon
>>
>>
>> --
>> Jung-Hoon Lee, Ph. D.
>>
>> Senior Research Scientist
>> Computational Science Research Center
>> Korea Institute of Science and Technology (KIST)
>>
>> Email: jhlee84 at kist.re.kr <jhlee84 at kist.re.kr>
>> https://sites.google.com/site/junghoonleedavid/
>>
>> _______________________________________________
>> developers mailing list
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>>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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