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VASP

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.

Usage

VASP 5.4.1 or 5.4.4 can be activated using one of the module load commands below:

module load VASP/5.4.1-intel-2019b
module load VASP/5.4.4-intel-2019b

The VASP executables are vasp_std, vasp_gam and vasp_ncl.

Important

Only licensed users of VASP are entitled to use the code; refer to VASP’s website for license details: https://www.vasp.at/sign_in/registration_form/ . Access to VASP on Bessemer is restricted to members of the unix group hpc_vasp. To be added to this group, please contact research-it@sheffield.ac.uk and provide evidence of your eligibility to use VASP.

Pseudopotential files

VASP Pseudopotentials can be found in the $VASP_ROOT directory in versioned potpaw sub-directories after loading the module, e.g. :

$ module load VASP/5.4.1-intel-2019b
$ ls $VASP_ROOT
bin  easybuild  potpaw_LDA  potpaw_PBE

Batch jobs

Users are encouraged to write their own batch submission scripts. The following is an example batch submission script, my_job.sh, to run vasp_std and which is submitted to the queue with the command sbatch my_job.sh.

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem=4000
#SBATCH --time 00:30:00
#SBATCH --job-name=VASPTEST
#SBATCH --output=VASPTEST.job
#SBATCH --mail-user=username@sheffield.ac.uk
#SBATCH --mail-type=ALL

module load VASP/5.4.4-intel-2019b
srun --export=ALL vasp_std

The script requests 4 cores using Intel MPI with a runtime of 30 mins and 4 GB of real memory.

Installation notes

VASP 5.4.1 and 5.4.4 were installed using Easybuild, build details can be found in /usr/local/packages/live/eb/VASP/5.4.1-intel-2019b/easybuild and /usr/local/packages/live/eb/VASP/5.4.4-intel-2019b/easybuild

Module files have been modified to include the VASP Pseudopotentials directory environment variables. Installations have also been modified and had correctly versioned Pseudopotentials folders symlinked into their $VASP_ROOT directory from the main Pseudopotentials storage directory as indicated by $PSEUDOPOTENTIAL_DIR.

VASP Pseudopotential files downloaded from the VASP portal and/or license holders can provide future versions as these are provided under the same license as the program.

The module files are:

These installations were tested by running a batch job using the my_job.sh batch script above with the input for the “O atom” example (https://www.vasp.at/wiki/index.php/O_atom) from the online VASP tutorials (https://www.vasp.at/wiki/index.php/Category:Tutorials).