basavaraja7371/bandstructure

Bandstructure from VASP

Band.py module for VASP with vaspkit

A module to plot the bandstructure from a VASP DFT calculation. It requires a postprocessing from vaspkit. Using vaspkit 211 option one can generate the BANDS.py and KLABLES (and some other files) files.

An example of the usage is shown for silicon. The vaspkit generated BAND.dat and KLABELS are given. The plot_band.py uses the Bands.py module to plot the bands. The bandstructure plotted is saved as silicon.png.

It is just a simple plot program, which one can easily write everytime when one wants to plot. I plot bandstructures very often, so I wrote this module to save me some time.

Note:

1. Make sure you have given the label for each high symmetry points in KPOINTS file of VASP. Otherwise vaspkit will identify them as 'Undefined' in KLABELS. (You can manually edit the KLABELS file also to include labels.)