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." The primary web site is here.

Licensing

If you wish to use pre-built VASP executables at Cedar or Graham:

1. Your group leader (Principal Investigator, professor) must hold a license from the University of Vienna.
2. You, the user, 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, 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.

Bureaucratic 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/

Executables

For VASP-4.6 we have three different executable files:

• vasp for standard NVT calculation 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 as parallel using slurm job scheduler:

File : vasp_job.sh

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

The above job script uses 4 cpu's and 1024MB memory per cpu (in this case the total memory is 4x1024MB). <SOMEUSER> in above example is your PI's username, <VERSION> is the vasp version that you would like to run. It can be 4.6 or 5.4.1. <VASP> is the name of the executable. The above section "Executable" shows the various executables that you can choose for each vasp version.

submit the job from the input file directory

sbatch vasp_job.sh

Please note that:

VASP uses 4 named input files: INCAR, KPOINTS, POSCAR, POTCAR. You can prepare VASP input files in a sub-directory per job.

If you do not have any idea about how much memory you need for your job you can run "makeparam" first after you prepared all your input files and in an interactive job submission. Then use the result as required memory for the next run. For more information about interactive jobs please take a look Running jobs

Message Passing Interface