Table of Contents
Purpose: ab initio molecular dynamics
Latest version: 5.4.1
Availability: all machines
Licence: proprietary
Documentation: Manual
Description
VASP (Vienna Ab-Initio Simulation Package) is a program for plane-wave ab initio molecular dynamics.
VASP is a package to perform Born-Oppenheimer ab initio molecular dynamics (MD) simulations, employing a plane-wave DFT approach (LDA, GGA, meta-GGA, hybrids) to electronic structure. It implements either Vanderbilt pseudopotentials or the projector-augmented wave (PAW) method and Pulay-Broyden convergence to compute the ground electronic state at each step, as opposed to Car-Parrinello molecular dynamics.
A more detailed description can be found here.
Licence
VASP operates under a proprietary licence.
For more information please contact the VASP team through this page.
Available Versions
The currently available versions of VASP in our facilities are:
- 4.6 (prades, pirineus)
- 5.2 (prades, pirineus)
- 5.2.12 (prades, pirineus)
- 5.3.3 (prades, pirineus)
- 5.3.5 (all machines)
- 5.4.1 (all machines)
To load a version, call it in a script via
module load vasp/5.4.1