Unfolding Patch for VASP

This patch allows you to include the latest version of the Unfolding algortihm in your VASP package.

The patch file vasp.6.2.1_U-patch.21.08 (patch version 21.08) has been tested for the VASP version 6.2.1.

The implementation of the Unfolding method as included in the patch package is described in
Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions, D. Dirnberger, G. Kresse, C. Franchini, and M. Reticcioli, The Journal of Physical Chemistry C 23, 12921 (2021), https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02318 .

This version supports the bands4vasp external tool for an immediate analysis of unfolding calculations (see https://github.com/QuantumMaterialsModelling/bands4vasp ).

Core routines were developed for previous VASP versions, as described in:
Indirect-to-direct gap transition in strained and unstrained Sn(x)Ge(1-x) alloys, C. Eckhardt, K. Hummer, and G. Kresse, Physical Review B 89(16), 165201 (2014), https://doi.org/10.1103/PhysRevB.89.165201 .

Getting started

Installation

1. Downaload the patch file (e.g., the vasp.6.2.1_U-patch.21.08 file) in the root directory of your vasp package.

2. Apply the patch by executing the command:
   patch -p0 < vasp.6.2.1_U-patch.21.08

Usage

Please refer to the wiki (pdf) document included here.