VAMP/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 VAMP/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 VAMP/VASP and used to relax atoms into their instantaneous groundstate.
UsageVASP is licensed on a per institution/group/person basis. It is not free software. Proper licensees will have a faxable license signed by Kresse/Hafner in Vienna. Without a license, you cannot access VASP. To gain access to the version of VASP executables compiled for OLCF machines, please contact us with your license details. Also note that we will not provide pseudopotential files, but that you will have to use those you got with your VASP license.
# to put the VASP executables in your path: module load vasp vasp # for general case vasp_gamma # for &Gamma point only version