VASP 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. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Forces and stress can be calculated with VASP and used to relax atoms into their instantaneous groundstate.
If users like to employ the VASP code on the Jülich supercomputers, they will have to obtain the source directly from the VASP developers. JSC will then provide assistance with the installation under the user account on the Jülich supercomputers and will help running the code upon request.
Contact: Dr. Viorel Chihaia