In-person VASP workshop: Introduction to advanced techniques. Interested in personal tutoring by VASP developers? Registration for our in-person workshop in Rennes, France! Attend this …

In this category, we collect theory pages from all the different areas VASP offers functionalities. These can also be reached from the corresponding category. For instance, the article on the …

The recommended order is to work from top to bottom in the navigation on the left-hand side. As a beginner, start with Atoms and molecules - Part 1: Introduction to VASP. It covers the basics …

1.3.1 stdout¶. After you run VASP, the following stdout will be printed to the terminal:. running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on 1 cores, 2 groups …

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This allows users to combine VASP-generated machine-learned force fields with the large amount of MD-related features provided by LAMMPS, some of which may not be offered in VASP …

In VASP, it is a good idea to always set a smearing method in the INCAR file because the default choice may lead to incorrect results for some materials. We recommend to default to Gaussian …

Step 6 (optional): Select the appropriate version of the VASP executable. I.e. vasp_gam if you only want to use the Gamma point for reciprocal space integration, vasp_ncl for noncollinear …

Calculate the reaction pathway using nudged elastic band with 4 images for the self-diffusion of a Si atom to a vacancy site in a 15-atom Si primitive supercell.

Usually VASP has reasonable default choices for these parameters because they were optimized on a selected set of bulk materials and on a molecular data base. Depending on the intended …