This folder contains the relevant input files and data to reproduce the results
reported in the manuscript "Optical spatial dispersion via Wannier interpolation"
by Andrea Urru, Ivo Souza, Oscar Pozo Ocana, Stepan S. Tsirkin, and David
Vanderbilt.

The folder is organized in the following way: there is one sub-folder for each
material studied, namely GaN, trigonal Te, trigonal Se, and alpha-quartz.
For each material, we provide in the folders "Wannierization" and
"WannierBerri_SDOC" the input files for the wannierization of the
electronic bands and for the Wannier interpolation of the spatially dispersive
optical conductivity (SDOC), respectively. More precisely, the folder
"Wannierization" contains the input files for the self-consistent and the
non-self-consistent calculations, the pseudopotential file, and the input files
for pw2wannier90, i.e., the interface between Quantum Espresso and Wannier90,
and for Wannier90. The folder "WannierBerri_SDOC" contains a python script to
run WannierBerri and compute the SDOC via Wannier interpolation.

Additional notes:

1. For GaN, we provide two python scripts to run WannierBerri. These run the
calculation with a different broadening parameter (\eta = 0.1 eV and \eta =
0.04 eV, respectively, see Figs. 4(a) and 4(b) of the manuscript).

2. For Te, we provide two sets of input files to run the calculations without
and with spin-orbit coupling, respectively. See discussion V.B.1 in the
manuscript.

3. For Se, we provide the input files to wannierize the electronic bands
using 12, 18, and 24 trial orbitals, respectively. Moreover we provide
the input files to run a wannierization of a selected subset of conduction
bands using the selected columns of the density matrix (SCDM) algorithm.
These different calculations are relative to Section V.B.2 and Appendix D.2
of the main text, as well as Section III of the Supplementary Material.

4. All calculations in the manuscript were performed using the following codes:
- Quantum Espresso version 7.2
- Wannier90 version 3.1
- WannierBerri version 0.15.0

Queries should be addressed to Andrea Urru (e-mail: au168@physics.rutgers.edu,
website: andrea-urru.com)