VASP how to

Introduction

• This repository is for those who want to learn the DFT (density functional theory) calculations using VASP.
• VASP stands for Vienna ab initio simulation package, and it is the software package to do the DFT calculation with plane-wave basis set.
• The webpage: https://ishikawa-group.github.io/vasp_how_to/

Contents

1. Linux (jumps to a file in other repository)
2. Energy calculation of molecule
3. Energy calculation of bulk and surface
4. Geometry optimization
5. Adsorption
6. Molecular dynamics
7. Atomic vacancy
8. Density of state

Other topics

• Followings should be seen if necessary:

  • tsubame.md (jumps to a file in other repository)
  • compile.md (Japanese only)

• The test directory contains input files for a simple VASP calculaiton. You can use it to check your VASP compiation is correctly done or not. These examples are selected from VASP wiki.

  • CO molecule geometry optimization: https://www.vasp.at/wiki/index.php/CO