VASP is licensed software. The VASP license requires users to be a member of a “workgroup.” Further details, documentation, forums, and FAQs are available from the VASP Home Page
NOTE: As of April, 2016, we are no longer able to provide VASP binary access to users who do not already have access. If you are a new Peregrine user and are receiving "Permission denied" errors when trying to use the vasp modules, this is likely why. We hope to reinstate our normal processes in the near future. Until then, if you need assistance with building VASP from your licensed source code, please contact HPC-Help@nrel.gov.
VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green's functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.
In VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local potential are expressed in plane wave basis sets. The interactions between the electrons and ions are described using norm-conserving or ultrasoft pseudopotentials, or the projector-augmented-wave method.
To determine the electronic groundstate, VASP makes use of efficient iterative matrix diagonalisation techniques, like the residual minimization method with direct inversion of the iterative subspace (RMM-DIIS) or blocked Davidson algorithms. These are coupled to highly efficient Broyden and Pulay density mixing schemes to speed up the self-consistency cycle.
VASP 5.4.1 has been made available at NREL on Peregrine via the modules system. In order to use this program, set up the software environment via
module load vasp/5.4.1
Four distinct executables have been made available:
- vasp.gamma is for Gamma-point-only runs typical for large unit cells;
- vasp.realk is for general k-point meshes with collinear spins; and,
- vasp.noncl is for general k-point meshes with non-collinear spins.
All Vasp builds include the alternative optimization and Transition State Theory tools developed by Graeme Henkelman’s group at UT-Austin, and implicit solvation models developed by Mathew and Hennig at the University of Florida.
An example job submission script is shown here.
#PBS -N job_name # REPLACE
#PBS -l nodes=4:ppn=16,walltime=02:00:00 # REPLACE
#PBS -q batch
#PBS –A account_id # REPLACE
#PBS -e ./std.err
#PBS -o ./std.out
module load vasp/5.4.1
JOB_BASENAME=$PBS_JOBNAME # Captures the –N value from above
nodes=$PBS_NUM_NODES # Captures the nodes information from the header above
procpernode=$PBS_NUM_PPN # Captures the ppn information from the header above
if [ -d $SCRATCH ]
rm -rf $SCRATCH
# Minimal files needed for VASP run
cp INCAR KPOINTS POSCAR POTCAR $SCRATCH/.
mpirun -n $(($nodes*$procpernode)) vasp.gamma > $JOB_BASENAME.log