auto-kappa

Auto-kappa is an automation framework for first-principles calculations of anharmonic phonon properties, including thermal conductivity and mode-dependent phonon lifetimes, based on VASP and ALAMODE.

GitHub repository: https://github.com/masato1122/auto-kappa

Contents

• 1. Installation
  • 1.1. Requirements
  • 1.2. Preparation
  • 1.3. Installation
• 2. Examples
  • 2.1. Examples for required packages
  • 2.2. auto-kappa example
• 3. Parameters for auto-kappa
  • 3.1. Recommendations for parameters
  • 3.2. Brief description
  • 3.3. Detailed description
• 4. Parameters for VASP
  • 4.1. Default parameters
• 5. Tutorial
  • 5.1. Preparation of ALAMODE input files
  • 5.2. Useful Tips
• 6. auto_kappa
  • 6.1. auto_kappa package