[QE-users] Query regarding k path selection, mismatching of band gap

[Poonam Kaushik]

Dear Expert,
So the only option that I have is to include the complete path and do the
calculation again.
Thank you so much for your suggestion.



Thanks and regards,
Poonam Sharma




-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.



On Tue, Oct 13, 2020 at 11:53 PM Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
>
>
>  From the most to the less likely, it could be that your DOS has some
> broadening that masks the existence of a small gap, or that the gap
> closes across the last two segments of the path that you are missing, or
> that you are very unlucky and the band gaps closes at points that do not
> lie on a high symmetry path.
>
>              nicola
>
>
> On 13/10/2020 19:53, Poonam Kaushik wrote:
> >
> > Dear Experts,
> >   I have one query regarding k path selection. After using Kpath finder
> > (https://www.materialscloud.org/work/tools/seekpath ), i got  this type
> > of  k path
> > G-M-K-G-A-L-H-A|L-M|H-K for my structure. In the calculation, I used, up
> > to G-M-K-G-A-L-H-A. So, is this ok to select a path up to this?
> > Basically in the band structure, I am getting some finite gap while in
> > dos I m getting a zero bandgap, after selecting the path up to
> > G-M-K-G-A-L-H-A. I am not able to figure out why this is happening?
> > Should it help to include the complete path? I am attaching here my
> > input file, band structure, and dos. Please have a look.
> >
> > https://drive.google.com/drive/folders/1UhUgod8KnvdovJfxMqbJMQwdtb3dE-yY
> >
> >   I'll be very thankful for any suggestions.
> >
> > Thanks and regards,
> > Poonam Sharma
> >
> >
> >
> >
> -------------------------------------------------------------------------------------------------
> > Poonam Sharma
> > Research Scholar
> > Department of Physics
> > Indian Institute of Technology Bombay
> > Mumbai - 400076
> > India.
> >
> >
> > _______________________________________________
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> >
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>
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