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 Establishing a SSH connection), start an interactive session with the following command:

srun --pty bash -i

VASP can be activated using one of the module load command 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
module load VASP/5.4.4-intel-2020b

The VASP executables are vasp_std, vasp_gam and vasp_ncl.

Variants of VASP 5.4.4 have been compiled with added functionality:

vasp_vtst with VASP-VTST functions. See Transition State Tools
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 license 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

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.