VASP

Overview

VASP (Vienna Ab-initio Simulation Package) is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VASP and used to relax atoms into their instantaneous groundstate.

VASP was written and continues to be developed by the VASP group at the Institut Für Materialphysik in Vienna, Austria.

Restrictions on Use

VASP is not public domain. Anyone interested in using this package must first obtain a license from the VASP group in Vienna. Access to VASP on CSAR machines is restricted to those users who have shown us their license agreement.

Set Up Procedure

Once you have been added to the access control list you will be able to access our latest version of VASP using the module command module load vasp . There may be several versions of VASP on the system at any one time, each of which will have its own module. To see which versions are available type module avail , and then load the appropriate module for a specific version, for example module load vasp4.6.7.

Running the Code

The name of the VASP executable varies. On the Origins, it is called vasp. On Newton, please use the module help command on the module in question to check what executables are available. VASP is an MPI code and so must be run using the mpirun command.

Further Information

For further information about the purpose of VASP, its functionality and the science that it implements, or for information about licenses or VASP support, please refer to the VASP web pages