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.

Reference: VASP website

Licensing

If you wish to use the pre-built VASP binaries on Compute Canada systems (Cedar or Graham):

1. Your group leader (Principal Investigator, Professor) must hold a valid license from the University of Vienna.
2. You, the user, must contact VASP Licensing (Doris.Vogtenhuber@univie.ac.at) to confirm whether you are registered as a member of the license. If you have not been registered, VASP Licensing will ask your PI (license holder) to register you first.
   • Include the name and email address of the license holder (your PI) and his or her department and institution (University).
   • Indicate the version of VASP license (VASP version 4 or version 5).
   • There is no need to mention Compute Canada or a specific cluster in your communication with VASP Licensing.
3. You, the user, must please write to us requesting access to VASP.
   • Include the confirmation email you received from VASP Licensing with your request.

If you are licensed for version 5 you may also use version 4, but a version 4 license does not permit you to use version 5.

Note: VASP is licensed to research groups, not to individuals or computer centers. Compute Canada does not have a general license to provide access to pre-installed VASP executables. However, an agreement has been signed by a representative of Simon Fraser University which allows the provision of VASP executables to registered research groups on Cedar, and a separate agreement has been signed by a representative of Waterloo University which allows it on Graham.

Using pre-built VASP

Run module spider vasp to see what versions are available. Choose your version using module load vasp/<version>. See Using modules for more.

Pseudopotential files

All pseudopotentials have been downloaded from the official VASP website and untarred. They are all located in $EBROOTVASP/../pseudopotentials/

Executable programs

For VASP-4.6, there are three different executable files:

• vasp for standard NVT calculations with non-gamma k-points
• vasp-gamma is used for standard NVT calculation and only gamma-point
• makeparam is used to estimate how much memory is required to run VASP for a particular system

For VASP-5.4.1, there are three different executable files as well:

• vasp_std for standard NVT calculation and non-gamma k-points
• vasp_gam for standard NVT calculation and only gamma-point
• vasp_ncl for NPT ensemble and non-gamma-point calculations

Two extensions have also been incorporated:

• Transition State Tools
• VASPsol

If you need a version of VASP that does not appear here, you can either build it yourself (see below) or write to us and ask that it be built and installed.

Building VASP yourself

If you are licensed to use VASP you may download the source code from the VASP web site and build custom versions. See Installing software in your home directory and Installing VASP.

Example of a VASP job script

The following is a job script to run VASP in parallel using the Slurm job scheduler:

File : vasp_job.sh

#!/bin/bash
#SBATCH --account=<ACCOUNT>
#SBATCH --ntasks=4             # number of MPI processes
#SBATCH --mem-per-cpu=1024M    # memory
#SBATCH --time=0-00:05         # time (DD-HH:MM)
module load vasp/<VERSION>
srun <VASP>

• The above job script requests four CPU cores and 4096MB memory (4x1024MB).
• <ACCOUNT> is a Slurm account name; see Accounts and projects if you don't know what to put there.
• <VERSION> is the VASP version that you would like to run, 4.6 or 5.4.1.
• <VASP> is the name of the executable. The above section "Executable programs" shows the various executables that you can choose for each version.

VASP uses four input files named as: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job. To submit the job from that directory, use:

sbatch vasp_job.sh

If you do not know how much memory you need for your job, prepare all your input files and then run makeparam in an interactive job submission. Then use the result as required memory for the next run. For more information about interactive jobs see Interactive jobs.

If you want to use 32 or more cores, please read about whole-node scheduling.

Message Passing Interface