• vasp_gam
• vasp_ncl
• vasp_std

Our VASP installations have most external interfaces enabled and come with extra tools integrated such as VTST and VASPsol. Please consult the module info via  module whatis VASP/version   to get an overview on what is supported.

How to access the software

VASP users need to be registered with a valid institute license. In order to use our installations, please send a mail to servicedesk@itc.rwth-aachen.de including the mail address with which you have been registered. Our team will then verify your registration and grant you access.

Depending on the version, you might have to load additional modules until you can load VASP:

module load VASP/6.3.2

Available VASP versions can be listed with module spider VASP. Specifying a version will list the needed modules: module spider VASP/6.3.2

VASP provides pseudo-potentials and a pre-calculated kernel for the vdW-DF functional, that are available in the $EBROOTVASP/pseudopotentials/ directories.

Example batch scripts

Usually VASP calculations are very computationally demanding. For this reason it is reasonable to use one or two nodes exclusively.

#!/usr/bin/zsh
			 
### Job name
#SBATCH --job-name=VASP_MPI
 
### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=1:00:00
 
###  96 processes, all on one node
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=96
#SBATCH --exclusive
 
### Load the required modulefiles
module load VASP/6.3.2
 
### start the VASP MPI binary
$MPIEXEC vasp_std

Further information / Known issues

• Performance and scalability of VASP depends on parameters in the input data set. See https://www.nsc.liu.se/~pla/blog/2011/06/30/vaspnpar/