A new version of VASP is available now! VASP 6.5.1 contains a number of bugfixes and improvements with respect to VASP 6.5.0. Get started by downloading VASP 6.5.1 from the VASP Portal .

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 Blocked-Davidson algorithm is also linked from the electronic minimization page. …

Follow the guide to installing VASP 6.X.X on the VASP Wiki! To make the most of these tutorials, we recommend installing as many optional features as possible, such as hdf5 support, linking Wannier90, etc.

VASP looks in the current directory for four main input files, i.e., POSCAR, INCAR, KPOINTS and POTCAR. The general format of each input file is explained in details in the linked articles that lead to the VASP Wiki, but below we will discuss the particular choices for this example.

As a license holder, you can download the source code of VASP from the VASP Portal. If your system fulfills the requirements , you can install VASP.6.X.X by following the steps below . There is a separate guide to installing VASP.5.X.X .

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 directly. Warning: As of VASP 6.5.0 the VASPml library is experimental and results should be carefully checked against the standard Fortran code (compile without ...

Before running VASP please always check if the OMP_NUM_THREADS environment variable is set according to your needs. For example, if you require only pure MPI parallelization without OpenMP threading add export OMP_NUM_THREADS=1 in your ~/.bashrc file. Building VASP 6.3.X to 6.4.X on Ubuntu 22.04

VASP has a broad spectrum of applications in different fields all the way from many-body perturbation theory to classical molecular dynamics. A quick start is usually to find a corresponding tutorial , example or how-to page in the corresponding category .

Although VASP itself also offers MD simulations LAMMPS provides more flexibility and additional methods (e.g. thermostats/barostats, grouping atoms, etc.). This page describes how to make pre-trained VASP machine-learned force fields available within LAMMPS.

For all VASP users who have already purchased a VASP.6 license from the VASP Software GmbH, VASP.6.1.0 is now available for download. VASP users who have a valid VASP.5 license from the VASP Software GmbH or the University of Vienna are entitled to upgrade to VASP.6.