Exploring Band Structure and Density of States Visualization Tools for VASP Calculations

[farah_shahzadi]

I'm currently working with VASP and need recommendations for the best tools to effectively plot band structures and density of states obtained from VASP calculations. Could you please share your insights and suggestions on the most reliable and user-friendly tools for this purpose?

Thank you in advance for your help!

[martin.schlipf]

We developed our own tool py4vasp that is hopefully user friendly. It relies on the novel HDF5 output introduced with VASP 6.2 and you perform typical postprocessing tasks with minimal amount of code. For your specific example, the band structure and the DOS you could do

Code: Select all

import py4vasp
calc = py4vasp.Calculation.from_path("/path/to/vasp/calculation")
calc.band.plot()  # or calc.dos.plot()