Band Structure Unfolding & Plotting with Python (easyunfold)

Citable DOI: 10.5281/zenodo.10981853
Tutorial video with an overview of the theory of band structure unfolding, before introducing easyunfold (smtg-bham.github.io/easyunfold), our python package for simplifying the calculation workflow and offering many customisable options for plotting (atom/orbital/site-projected, with DOS alongside, adjustable colourmaps, normalisation...) - as well as computing carrier effective masses.
Check out the docs here: smtg-bham.github.io/easyunfold/
And the JOSS paper here: joss.theoj.org/papers/10.2110...

[@the_physicsworld]

its possible with Quantum espresso software package??

[@SeanRKavanagh]

Hi! Currently easyunfold is only directly compatible with VASP and CASTEP. You could try updating the functions slightly to read in Quantum Espresso wave function data for it to work, as it's just an I/O issue