VASP

A computer program for atomic scale materials modeling.

Homepage Version(s): 5.4.1; 5.4.4

VASP requires an environment module

In order to use VASP, you must first load the appropriate environment module:

module load intel openmpi vasp

VASP, the Vienna Ab initio Simulation Package, is one of the materials science packages available on RCC. It is a materials modeling software designed for modeling materials at the atomic scale. VASP is capable of doing electronic structure calculations as well as quantum molecular dynamics.

VASP's main purpose is to solve the many-body Schrödinger Equation numerically using one of several different available approximations including a DFT approach using the Kohn-Sham Equations or a Hartree-Fock approach using the Roothaan equations. There are also hybrid methods combining the two approaches available in VASP as well. VASP also contains functionality for Green's Functions methods as well as many-body perturbation theory methods.

License#

VASP is a licensed software. If your group has bought a license granting you access to it, you can contact RCC to be included in the group vaspgroup.

Using VASP#

The VASP at RCC is compiled using the intel openmpi compiler. To use vasp, you need first to load the module vasp:

1	`module load intel openmpi vasp`

After loading the modules, you can find the executables:

1
2
3

vasp_gam
vasp_ncl
vasp_std

in the following directories:

1 2	`/gpfs/research/software/hpc/intel/openmpi/vasp/vasp.5.4.1/ /gpfs/research/software/hpc/intel/openmpi/vasp/vasp.5.4.4/`

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.