VASP

Guidance last updated: 18 October 2026

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.

Documentation: https://vasp.at/wiki/The_VASP_Manual

Usage

After connecting to Stanage (see Establishing a SSH connection), start an interactive session:

salloc

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

module load VASP/6.4.2-intel-2022b
module load VASP/5.4.4-intel-2022b
module load VASP/5.4.4-intel-2022b-vaspsol-vtst
module load VASP/5.4.4-intel-2022b-vtst

The VASP executables are vasp_std, vasp_gam and vasp_ncl.

Variants of VASP 5.4.4 have been compiled with added functionality:

VASP/5.4.4-intel-2022b-vtst with VASP-VTST functions. See Transition State Tools
VASP/5.4.4-intel-2022b-vaspsol-vtst with VASP-VTST and VASPsol functions.

Important

Only licensed users of VASP are entitled to use the code; refer to VASP’s website for licence details: https://www.vasp.at/sign_in/registration_form/ . Access to VASP on Stanage 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

Loading a VASP module sets PSEUDOPOTENTIAL_DIR to the shared pseudopotential directory. It contains versioned 5.4 and 6.4 directories, each containing potpaw_LDA and potpaw_PBE. For example:

ls "$PSEUDOPOTENTIAL_DIR/6.4"

Batch jobs

The following example batch submission script, run.sh, runs the three calculations in the Adsorption of H2O on TiO2 tutorial. Download and extract the tutorial inputs, then save and submit the script from the extracted h2o_on_tio2 directory, containing POTCAR, POSCAR, KPOINTS and the three calculation subdirectories.

#!/bin/bash
#SBATCH --partition=sheffield
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=2
#SBATCH --cpus-per-task=1
#SBATCH --mem-per-cpu=8000
#SBATCH --time=00:30:00
#SBATCH --mail-user=jane.doe@sheffield.ac.uk
#SBATCH --mail-type=ALL

set -euo pipefail
module load VASP/6.4.2-intel-2022b
export OMP_NUM_THREADS=1
cd "$SLURM_SUBMIT_DIR"
drct="$PWD"

for i in std_relaxation constrMD_microcanonical constrMD_canonical
do
  cd "$drct/$i"
  ln -sf ../POTCAR ../POSCAR ../KPOINTS .
  srun --export=ALL vasp_std
done

Submit the script with sbatch run.sh. This example requests four MPI processes, two per node across two nodes, with 8000 MB of memory per CPU (16000 MB per node) and a 30-minute time limit. Choose resources appropriate to your calculation. Other examples are available in the VASP tutorials.

Installation notes

VASP was installed using Easybuild, build details can be found in $EBROOTVASP/easybuild with a given module loaded.