Supporting files for Linscott et al. (2023)

Description

This archive contains files that accompany the article "koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals" (Linscott et al., 2023).

Contents

There are three examples: ozone, bulk silicon, and bulk zinc oxide, each with their own directory. Each directory contains...

• an koopmans input file (.json)
• an output file (.log) generated by running the input file
• various other files generated by the above calculation (such as Quantum ESPRESSO input and output files)

Reproducing the results

Provided that the koopmans package is installed, the calculations can be rerun either...

• by running koopmans <seed>.json in the appropriate directory, or
• by running the script run_all.py.

License

Creative Commons Attribution 4.0 International