VASP 2016

Introduction

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

Installed version(s)

The following versions are installed and currently available...

... on environment hpc-env/8.3:

• VASP/5.4.1-intel-2019b
• VASP/5.4.4-intel-2019b
• VASP/5.4.4-intel-2019b-Wannier90
• VASP/6.2.1-intel-2019b-Wannier90

• p4vasp/0.3.30-Singularity
  (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

Documentation

The full documentation can be found here.