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

[Nicola Marzari]

 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