The HECToR Service is now closed and has been superceded by ARCHER.


Licensing and Access

VASP is licensed software. You need a separate licence for VASP 4 and VASP 5. All users wishing to access the VASP package should have a valid VASP licence (see the VASP Web Page). Once you have a valid licence contact the HECToR Helpdesk to request access on HECToR.



To run VASP you need to add the correct module to your environment.


The default version of VASP 4 on HECToR is currently 4.6 so

module add vasp

will give you access to VASP 4.6.

The executables are called:

  • vasp - Multiple k-point version
  • vasp.gamma - Gamma-point version
  • vasp.noncollinear - Non-collinear version

The Gamma-point version generally runs around 30-50% faster than the multiple k-point version.


The default version of VASP 5 on HECToR is currently 5.2.12 so

module add vasp5

will give you access to VASP 5.2.12.

The executables are called:

  • vasp5 - Multiple k-point version
  • vasp5.gamma - GAMMA-point only version
  • vasp5.noncollinear - Non-collinear version
  • vasp5.tbdyn - Multiple k-point version with Andersen thermostat

VASP 5 with VTST>/h4>

A version of VASP 5.2.12 which includes the VTST modifications:

is also available on HECToR. You can access the executables for this version by loading the 'vasp5/5.2.12_vtst' module in your job submission script.

Note: only the multiple k-point and GAMMA-point only versions of VASP are available with the VTST modifications.

VASP 5 k-point parallelized (for many k-points)

Version 5.2.2 of VASP has been parallelized over k-points increasing the scalability of the code.

module add vasp5/5.2.2_kpoint

will give you access to vasp5 parallelized over k-points.

The executable is called:

  • vasp5

To use this version of vasp5 you set in your INCAR file the number of the k-groups you want to divide the total k-points, using the tag KPAR, i.e.

KPAR = 2

Please note that

  • the number of k-groups (KPAR value) should be a factor of the total MPI tasks, i.e, for 8 MPI tasks cores, possible values for KPAR are 2, 4, 8.
  • the optimal NPAR value is calculated based on the number of MPI tasks in one k-group and not on the total number of MPI tasks.

Limitations : 1) No vasprun.xml is produced by this version of VASP 5; 2) No non-collinear version of this code available.

Example Job Submission Script

The VASP job should be run from the directory in which the input files are stored. An example VASP 5 job submission script is shown below.

#!/bin/bash --login
#PBS -N vasp_job
#PBS -l mppwidth=1024
#PBS -l mppnppn=32
#PBS -l walltime=01:00:00
# Replace this with your budget code
#PBS -A z01

module add vasp5

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)

# Set the number of threads to 1
#   This prevents any system libraries from automatically 
#   using threading.

aprun -n 1024 -N 32 vasp5

Guidelines on choosing number of cores and value of NPAR

EPCC staff have produced a report summarising their experience of running VASP 5.2 on HECToR

Useful links