[QE-users] k-points selection for Band Structure calculation

[Chaman Gupta]

Hey everyone,

I am trying to study the effect of pressure on the band structure of *'Si -
simple hexagonal (Phase V)*', which is stable between 17 to 30 GPa (approx.)

Here is a paper published in Nature (
https://www.nature.com/articles/s41586-020-2150-y), which has a figure with
the band structure of Hex-Si (image is attached). The image has *" A,
Gamma, M, U, L "* k-points.

IMAGE 1 IS HERE
<https://drive.google.com/file/d/1zaJSjv3RX3gy87NTuBV5AjkJysW7pdOZ/view?usp=sharing>

When I looked for BZ1 or high symmetry points for simple hexagonal
structure, I came across this link (
http://lamp.tu-graz.ac.at/~hadley/ss1/bzones/hexagonal.php) (Image
attached). It mentions the Symmetry points to be *"Gamma, A, K, H, M, L"*

IMAGE 2 IS HERE
<https://drive.google.com/file/d/1D4-buR2XPTlP5LzIypFjcehicfPg3YZO/view?usp=sharing>

My questions:

1. From what I understand, symmetry points are dependent on the type of
lattice, and highly affect the band structure. Is this statement right or
wrong?

2. Which k-points/ High symmetry points/ BZ1 should I use for my band
structure calculation?

3. Is it possible, by any chance the author of this Nature paper, might
have used the wrong k-points? Or should I use what they have used?

Thanks for the help

Regards,

*Chaman Gupta*
Graduate Research Student, *Novosselov Research Group
<http://depts.washington.edu/nrglab/>, UW*
Graduate Research Student, *Pauzauskie Research Group
<https://depts.washington.edu/pzlab/wordpress/>, UW*
University of Washington Seattle, *M.S. in Mechanical Engineering*
IIT Kharagpur, *B.Tech in Metallurgical and Materials Engineering*
*Linked In <https://www.linkedin.com/in/professorchamangupta> | Email
<chaman at uw.edu> | **P*: +1 (206) 383-3514
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