VASP v5.3.5

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VASP is only available to authorised users due to the licensing conditions. This help page is provided as a service to authorised users, but VASP is not generally available. Requests for access to VASP should be made by opening a call with the IT Service Desk

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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.

This build is optimised for calculations that works at the Gamma point only. According to the VASP documentation this version is 30% to 50% faster than the standard version.

Accessing the software

To load the module:

$ module load apps/vasp_gamma/v5.3.5

Loading the above module also provides the following custom environment variables:

    • VASP5_VDW_KERNEL refers to the VDW kernel file vdw_kernel.bindat.big_endian

The VASP TST tools have also been installed.

VASP expects files with pre-defined names (e.g. INCAR). Run the following command from the directory where those files exist:

$ vasp

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

The following previous versions of VASP are available on this service:

Known Problems & Limitations

There is a limited default stack size and some calculations can exceed this causing the job to fail. To address this, include the following line in your job script:

ulimit -s unlimited

The above line will not affect your job if it is not needed so can be included always if you are uncertain.

Other Information

The Support Level for this application is An.

Visit the VASP website for more information about this application.


Last modified: 30 August 2017