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

[Paolo Giannozzi]

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/
>
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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
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