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

After connecting to Stanage (see section Connecting with SSH), you can start an interactive graphical session.

VASP 5.4.4 can be activated using one of the module load command below:

module load VASP/5.4.4-intel-2022b

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/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 directory pointed to by the $PSEUDOPOTENTIAL_DIR in versioned potpaw sub-directories:

$ ls $PSEUDOPOTENTIAL_DIR/5.4
potpaw_LDA  potpaw_PBE

Note that the $PSEUDOPOTENTIAL_DIR environment variable is only defined after you have loaded a VASP environment module.

Batch jobs

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

#!/bin/bash
#SBATCH --nodes 16
#SBATCH --ntasks-per-node 1
#SBATCH --mem=16000
#SBATCH --time 00:30:00
#SBATCH --mail-user=jane.doe@sheffield.ac.uk
#SBATCH --mail-type=ALL
module load VASP/5.4.4-intel-2022b

rm results.dat
drct=$(pwd)

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

The script requests 16 cores (one core per node) using Intel MPI with a runtime of 30 mins and 16 GB of real memory. The batch script above with the input for the “Adsorption of H2O on TiO2” example (https://www.vasp.at/wiki/index.php/Adsorption_of_H2O_on_TiO2) from the online VASP tutorials (https://www.vasp.at/wiki/index.php/Category:Tutorials).

Installation notes

Not relevant for Pilot User phase.