K-Point Distance in P4VASP

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rmz4ed
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K-Point Distance in P4VASP

#1 Post by rmz4ed » Mon Jul 19, 2021 1:04 pm

Hi,

I performed electronic band structure calculations using a default gamma centered mesh and plotted the electronic band structure using the P4VASP tool. However, it plots the x-axis of the band structure as "k-point distance" instead of the k-point path. I am wondering what distance this refers to, what the unit are, and if there is a way to convert this axis to the k-point path.

Thank you!

henrique_miranda
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Re: K-Point Distance in P4VASP

#2 Post by henrique_miranda » Mon Jul 19, 2021 1:39 pm

K-points distance likely refers to the distance between the k-points along the path in cartesian coordinates (in the units of 1/Angstroem).

As far as I know, it is not possible to add labels for the k-points along the path in p4vasp.
I might be wrong, maybe some other user can help you.

This being said there are many freely available packages that might help you to do what you want. These are specialized in plotting band structures:
sumo - https://smtg-ucl.github.io/sumo/
pyprocar - https://romerogroup.github.io/pyprocar/index.html

These are more general-purpose but also allow to plot band-structures
pymatgen - https://pymatgen.org/
ase - https://wiki.fysik.dtu.dk/ase/
aflow - http://aflowlib.org/install-aflow/

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Re: K-Point Distance in P4VASP

#3 Post by rmz4ed » Tue Jul 20, 2021 6:58 pm

Hi,

Thank you very much for your response. I am wondering what the k-point path is if I use a default gamma-centered mesh in the k-points file without specifying a specific path.

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Re: K-Point Distance in P4VASP

#4 Post by henrique_miranda » Tue Jul 20, 2021 8:10 pm

In that case, you will just jump from point to point in the IBZ in no particular order.
It is not really a high-symmetry path.

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