- 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
- 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 with license Number (VASP version 4 or version 5).
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.
Using pre-built VASP
module spider vasp to see what versions are available. Choose your version using
module load vasp/<version>. See Using modules for more.
All pseudopotentials have been downloaded from the official VASP website and untarred. They are all located in
$EBROOTVASP/../pseudopotentials/ on Cedar and Graham.
For VASP-4.6, there are three different executable files:
vaspfor standard NVT calculations with non-gamma k-points
vasp-gammais used for standard NVT calculation and only gamma-point
makeparamis 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_stdfor standard NVT calculation and non-gamma k-points
vasp_gamfor standard NVT calculation and only gamma-point
vasp_nclfor NPT ensemble and non-gamma-point calculations
Two extensions have also been incorporated:
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
Example of a VASP job script
The following is a job script to run VASP in parallel using the Slurm job scheduler:
#!/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:
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.