The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
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 minimisation 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. 1
The following versions are installed and currently available...
... on environment hpc-env/8.3:
(visualisation tool for VASP output)
Loading / Using VASP
To load the desired version of the module, use the module load command, e.g.
module load hpc-env/8.3 module load VASP
After loading the VASP module you will have access to the three binaries vasp_gam, vasp_ncl, and vasp_std as well as to a folder containing potentials, whichs path is stored at the envoironment variable $POTENTIALS after loading the module:
ls -l $POTENTIALS ## lists folder containing potentials echo $POTENTIALS ## prints out path to potentials directory
The full documentation can be found here.