NEP-kappa Documentation

Welcome to the documentation of NEP-kappa.

Source code repository: GitHub

NEP-kappa is a workflow for lattice thermal conductivity calculations based on NEP, HiPhive, and phono3py.

It supports:

• structure preparation and optional relaxation

• force-constant generation by finite displacement or HiPhive

• thermal conductivity calculations with phono3py

• example plotting scripts for bulk and film systems

Table of contents

• 1. Introduction
• 2. Requirements
• 3. Installation
• 4. Quick Start
• 5. Input Files
• 6. Tutorial
• 7. References
• 8. Troubleshooting