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VASP

What is VASP​

The Vienna Ab initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.

Access to VASP​

VASP is copyright-protected software. The copright owner and sole distributor worldwide is the VASP Software GmbH, in Vienna, Austria, represented by Prof. Dr. Georg KRESSE. It is necessary to have an appropriate license to use VASP, and to be registered with the VASP group.

For all administrative questions concerning VASP licenses, please contact licensing@vasp.at.

MonARCH offers a precompiled exececutable of VASP to registered users. To get access to this executable, please contact the Help Desk with:

  • Your VASP License Number and the name of the license holder
  • Confirmation that you are a registered user.

Access will be given once we have confirmed your details with the VASP group.

Using VASP​

This is an example of a SLURM submissions script that uses VASP. It assumes that the VASP input files (e.g. INCAR) are present in the same directory as the SLURM submission script.

#!/bin/env bash

#SBATCH --job-name=vasp_sample
#SBATCH --time=10:00:00
#SBATCH --mem-per-cpu=4000
#SBATCH --ntasks=4
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=1
#SBATCH --output=vasp.out
#SBATCH --open-mode=append
#SBATCH --partition=short,comp

module load vasp/5.4.4
srun vasp_std  
#please use correct vasp binary.To view available options
# ls -l /usr/local/vasp/5.4.4

For further information please goto https://www.vasp.at.