VASP

General Information

Home page Version Module dependencies Licensing
Compiler MPT
www.vasp.at 5.3.5 intelcomp/15.0.1 mpt/2.10 Access to VASP on our systems is based on an agreement with the software vendor. Ask your advisor/project manager to contact the software vendor (email Doris Vogtenhuber <doris.vogtenhuber@univie.ac.at> with CC to vasp.materialphysik@univie.ac.at) to tell them that you should be granted access and ask them to inform us on address support@notur.no.

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.

Usage on Vilje

Load the intelcomp, mpt, and vasp modules to use VASP on Vilje, i.e.:

$ module load intelcomp/15.0.1 mpt/2.10 vasp/5.3.5

Executables

The VASP installation on Vilje contain different versions for different job types, including executables with the VTST code built into VASP:

Executable Executable inc. VTST Description

vasp

 default version, softlink to vasp.NGZhalf

vasp.NGZhalf

 vasp.NGZhalf.tst charge density reduced in Z direction (-DNGZhalf)

vasp.gamma

 vasp.gamma.tst Γ-point only (-DNGZhalf -DwNGZhalf)

vasp.tbdyn

 vasp.tbdyn.tst molecular dynamics package of Tomas Bucko (-Dtbdyn)

vasp.gamma_tbdyn

 vasp.gamma_tbdyn.tst (-DNGZhalf -DwNGZhalf -Dtbdyn)

vasp.noncol

 vasp.noncol.tst non-collinear calculations

Pseudopotentials

The following pseudopotential archives can be found in the lib subdirectory of the vasp installation:

Filename Date
potpaw_LDA.52.tar.gz 19-04-2012
potpaw_PBE.52.tar.gz 19-04-2012

Unpack the appropriate archive in your home directory, e.g.

$ tar xzf /sw/sdev/Modules/vasp/lib/potpaw_PBE.52.tar.gz

Sample VASP Job Script

#!/bin/bash
###################################################
#
#  VASP job
#
###################################################
#
#PBS -N test
#PBS -A nn1234k
#PBS -l select=2:ncpus=32:mpiprocs=16
#PBS -l walltime=24:00:00
#
 
module load intelcomp/15.0.1
module load mpt/2.10
module load vasp/5.3.5
 
case=$PBS_JOBNAME
 
cd $PBS_O_WORKDIR
 
# Create (if necessary) the working directory
w=/work/$PBS_O_LOGNAME/vasp/$case
if [ ! -d $w ]; then mkdir -p $w; fi
 
# Copy inputfiles and move to working directory
cp INCAR POTCAR POSCAR KPOINTS $w
cd $w
 
mpiexec_mpt vasp

Test case

The examples included in this test case are described in the Hands-on Session 1 (PDF) lecture notes on the VASP Documentattion page. The example files referred to in the notes are all included in the tar archive below.

  1. Unpack the test case files

    $ tar xf /sw/sdev/Modules/vasp/share/handson.tar

  2. Replace nn1234k with your project account number in the vasp.pbs job script, and specify the name of the example case to run (i.e. one of the subdirectories included in the test case). E.g.

    case=1_1_O_atom

  3. Submit the job to the queuing system

    $ qsub vasp.pbs

    The resulting output files are located in the /work/$USER/vasp/$case directory.

Further Information

Scroll to Top