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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.

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VASP is an licensed software which is available for research groups who already subscribed the VASP license. If you have a VASP license, send your license information(e.g. official license agreement for the use of VASP) to ITS HPC Team to gain access of the software in HPC systems. If you have a license for 4.6 version but your would like to access the 5.x versions, you must purchase a new license.

Authorized users will be assigned in the group of “vasp4” or “vasp5”. Otherwise you will not have permission to run VASP. You may check your group membership with command “groups“:

$ groups
 $ student vasp5

Using VASP

Prepare input files

Prepare input files (i.e. INCAR, KPOINTS, POSCAR, POTCAR and so on).

Naming of VASP Executable files

Name Version Description
vasp_std Standard Compiled with -DNGZhalf
vasp_gam Gamma-only Compiled with -DNGZhalf and -DwNGZhalf. Optimized for gamma-point calculations, faster but allow calculations at gamma-point only.
vasp_ncl Non-collinear Compiled without -DNGZ*. For non-collinear/spin-orbit coupling calculations. It uses more memory than the other versions.
Learn more about Ab initio Interview Questions in this blog post.

Submit batch job

Sample of input files and PBS command file are available in /share1/vasp/sample/. Explanation is embedded in these files. You may modify it upon your requirements(e.g. vasp-standard/vasp-gamma, number of nodes)

To submit a job, copy the sample PBS command file to directory where input files exists and then type:

$ qsub -q [queue_name] pbs-vasp.cmd

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