The basics of VASP for materials science | ARC Centre of Excellence in Exciton Science

In this tutorial, Dr Sherif Abbas of RMIT will introduce you to VASP, one of the most famous software programmes for performing Density Functional Theory (DFT) calculations.

It's particularly famous for its versatility and accuracy in dealing with crystal systems.

In this tutorial you will learn how to perform basic VASP calculations for simple crystals (diamond and gold) by setting up the four VASP input files and submitting a calculation to a supercomputer.

We will retrieve the crystal structures from - a database of materials that include their VASP-calculated properties.

You will visualize your crystals using VESTA, an open-source visualization software.

To access Sherif's VASP for DFT tutorial files via GitHub, click here.