Welcome to wan2respack’s documentation!

Contents

• 1. What is wan2respack ?
  • 1.1. About wan2respack
  • 1.2. License
  • 1.3. Download
  • 1.4. Contributors
    • 1.4.1. Operating environment
• 2. How to use wan2respack
  • 2.1. Prerequisite
  • 2.2. Structure
  • 2.3. Installation
  • 2.4. Basic usage
    • 2.4.1. Prepare input files
    • 2.4.2. Run wan2respack
• 3. Tutorial
  • 3.1. Al.fcc
    • 3.1.1. First principle calculations for the irreducible k-points using QE.
    • 3.1.2. Export k-points to be calculated by Wannier90.
    • 3.1.3. Generate Wannier functions with QE and Wannier90
    • 3.1.4. Convert Wannier functions to RESPACK format
    • 3.1.5. Calculation of Coulomb interactions using RESPACK
    • 3.1.6. [Optional] Set k-points manually by the user
• 4. File specification
  • 4.1. Input files
  • 4.2. Output files
    • 4.2.1. Preprocess
    • 4.2.2. Coreprocess
• 5. Algorithm
  • 5.1. Relations between expressions and file names
  • 5.2. References
• 6. Acknowledgement