December 5, 2024 In-person VASP workshop: Introduction to advanced techniques Interested in personal tutoring by VASP developers? Registration for our in-person workshop in Rennes, France!

Requests for technical support from the VASP team should be posted in the VASP Forum.

About What is VASP? The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn …

Analyze VASP output The output files written by VASP depends on the kind of calculation you are running. py4vasp is the most seamless tool to extract data from VASP calculations. It is a Python package developed by VASP developers and helps to get a quick look at data, as well as parse it to other common formats.

The VASP Wiki is the user manual for VASP. Also, check out the documentation of py4vasp. Meet the VASP Community in the VASP Forum! Here, you can ask questions to other users and get technical support from the VASP Team.

Download the source code of VASP from the VASP Portal, copy it to the desired location on your machine, and unzip the file to obtain the folder /path/to/vasp.x.x.x and reveal its content.

NEW RELEASE: VASP.6.4.0 A new release of VASP is available for download now! This release differs from VASP.6.3.2 by the following changes/additions (amongst others): DFT and hybrid functionals: IVDW_NL: A new tag to choose the version of the nonlocal vdW-DF functional. Spin-polarized formulation for nonlocal vdW functionals.

VASPml is a C++ library accompanying VASP 6.5.0 and above, providing functionality related to machine-learned force fields. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside VASP. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point VASPml is in a beta-testing stage and provides its …

In-person VASP workshop: Introduction to advanced techniques Date: June 30 - July 04, 2025 Venue: University of Rennes, France We invite you to a whole week of in-person workshop, Introduction to advanced techniques, where you have the unique opportunity to learn the usage, power, and limitations of VASP accompanied by in-person tutoring of the authors and …

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 smearing with a relatively small smearing and to set the Fermi energy to …