GitHub Repositories

In the course of my research, I have developed some simple Python scripts to help in extracting useful information from the VASP output files.

The Python codes available in my GitHub repo are focused on converting the cumbersome EIGENVAL (raw band structure) and PROCAR (band structure with orbital character) into plottable files (and then plotting them somewhat attractively and informatively). I have also gotten extensive use out of the scripts available from the Henkelman group at the University of Texas.

I plan to make some other of the other codes I’ve developed available as time allows. This would include codes to compute complex bands (i.e. band eigenvalues with non-vanishing imaginary parts), a simple tight-binding-model Hartree-Fock code, a Lanczos exact diagonalization cluster perturbation theory code, and others as they are made useful for people other than myself.