Posts on Khaled's Blog https://kmbadawy.github.io/posts/ Recent content in Posts on Khaled's Blog Hugo en-us Thu, 13 Aug 2026 00:00:00 +0000 Aren't we all tired from plotting bands? https://kmbadawy.github.io/posts/bands/ Thu, 13 Aug 2026 00:00:00 +0000 https://kmbadawy.github.io/posts/bands/ I hold the solution Surfing the web for a band structure plotting tool turns out to be a trivial task. But what is not trivial is the waiting time for these tools to parse the astronomical PROCAR and DOSCAR files ! I had a cup of tea and consulted ‘Claude Code’ as I obviously cannot code this good. I gave the ideas, Claude coded it ! The key is to shorten the parsing time, which thankfully the beloved VASPKIT software does it incredibly fast.

I present to you pltband.py !

A one script that will read the BAND.dat and PBAND files to plot a nice band structure plot (like those you see in Nature journals). Briefly, code can:

  1. plot spin, non-spin, or projected band structure.

  2. Highlight bands by their index

  3. Truncate at a kpath or plot around a certain kpoint

  4. compare with wannier90_band.dat file

  5. Flexible formatting changes

All of this is done using a single command line. It is not perfect but after all we dont want to waste time plotting bands or waiting for parsing files.

More details are found at https://github.com/kmbadawy/pltband.git

You can find plotting examples in our paper https://doi.org/10.1038/s41524-026-02029-6

]]>