[QE-users] [External Email] Query about high symmetry path.

[Hari Paudyal]

Hi Poonam,

Answer is very simple, but I'm not sure how easy it is to do. Please do the
following if possible.

1. Find the coordinates of the high symmetry points (in the band structure
plot) from the paper which you want to reproduce.
2. Take these coordinates to your band.in file and re run to get band.out
3. Plot

Hope this helps.

Best,
Hari Paudyal
SUNY Binghamton University

On Wed, May 19, 2021 at 9:45 AM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> Dear all,
> I have one query about the high symmetry path for plotting the band
> structure. From the CIF file, I can calculate the high symmetry path of any
> material, but in previous research papers if saw the high symmetry path it
> is different from my one. So for the matching purpose that my band
> structure is also correct, how can I obtained the same path as mentioned in
> the literature.
> Also, I observed on ' Material Cloud'  the band structure of the same
> material as I want, I downloaded the CIF file from there but the high
> symmetry path is coming different as they mention (on the Material Cloud).
> I'll be very thankful if someone suggests me something about this.
>
> Thanks and regards,
> Poonam Sharma
>
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
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