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VASP

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Description Content
module load chem/vasp
Availability bwUniCluster | BwForCluster_Chemistry
License Commercial VASP license. See text.
Citing See VASP license and documentation
Links Homepage | Documentation
Graphical Interface No (only via 3rd party tools like VMD)

1 Description

The Vienna Ab initio Simulation Package (VASP) is an atomic scale materials modelling program for e.g. electronic structure calculations and quantum-mechanical molecular dynamics. Although the focus is on simulation of periodic structures like solids and surfaces, molecular structures can be simulated as well by the so-called supercell approach. VASP is a plane wave code using PAW (projector augmented wave) pseudopotentials. Exchange and correlation effects are described based on DFT (density functional theory) as well as Hartree-Fock and post Hartree-Fock methods.

Some features of VASP:

  • Functionals: LDA, GGAs, metaGGAs, Hartree-Fock, Hartree-Fock/DFT hybrids
  • Dynamics: Born-Oppenheimer molecular dynamics
  • Relaxation: Conjugate gradient, quasi-Newton or damped molecular dynamics
  • Transition state search: Nudged elastic band methods, climbing dimer method
  • Linear response to electric fields: Static dielectric properties, Born effective charge tensors, piezoelectric tensors
  • Green's function methods: GW quasiparticles
  • Magnetism: Collinear and non-collinear, spin-orbit coupling
  • Linear response to ionic displacements: Phonons, elastic constants, internal strain tensors

For more information on VASP please visit What is VASP?.

2 License and Citing

VASP is available only for groups with a valid group license. Furthermore every scientist has to be registered with his group VASP license at the VASP group in Vienna before we can grant access to the VASP binaries or pseudopotentials.

In future publications of work performed using VASP, the use of the software shall be properly acknowledged, e.g. in the form:

The calculations have been performed using the ab-initio total-energy and molecular-dynamics program VASP (Vienna ab-initio simulation program) developed at the Institut für Materialphysik of the Universität Wien [1,2].
[1] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
If the PAW-version is used, an additional reference shell be made to:
[2] G. Kresse and D. Joubert, Phys. Rev. 59, 1758 (1999).

If special features or method implemented in VASP are used, reference should be made to the relevant publications as listed on the VASP home-page (see also the Bibliography of the VASP manual).

3 Versions and availability

A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the

Cluster Information System CIS

On the command line interface (CLI) of a particular bwHPC cluster a list of available VASP versions can be inquired as followed

$ module avail chem/vasp


4 Usage

4.1 Loading the module

You can load the default version of VASP with the command

$ module load chem/vasp

There are no dependencies to other modules. All required components, e.g. Intel MPI, are included in the VASP module.

4.2 Program binaries and input files

After setting up the primary input files INCAR, POSCAR, KPOINTS and POTCAR in the job's directory, one can call the vasp shell script

$ vasp

In interactive mode the script defaults to the serial version of VASP. For command line options please see

$ vasp -help

The pseudopotential file POTCAR can be created with help of the shell script

$ vasp-pot

Please see the manual

$ vasp-pot -help

before using vasp-pot.

For the other input files please see the VASP Documentation. The VASP online manual and VASP wiki describe the structure of these files in detail.

4.3 Parallel computing and disk usage

Depending on the resources requested from the queueing system, the vasp script automatically detects whether to run the serial or the MPI-parallel version.

If running on multiple nodes, the job must run within a common job directory visible on all nodes. So in case of multi-node jobs, using /tmp/$USER is no option.

To lower the disk I/O demands of the VASP jobs one should add the options

  LWAVE  = .FALSE.; LCHARG = .FALSE.; LVTOT  = .FALSE.

to the INCAR file. For further hints on how to optimize your VASP see the VASP online manual and VASP wiki as well as the module help of VASP:

$ module help chem/vasp


5 Queueing system example

See queuing system example input file as referenced in

$ module help chem/vasp


5.1 Interactive parallel example

The example shows, how to load the vasp module, extract some example input files and run vasp on an interactive node using 4 cores:

$ module load chem/vasp
$ mkdir ~/VASP-example-job/
$ cd ~/VASP-example-job/
$ tar -zxvf $VASP_EXA_DIR/bench.Hg.tar.gz
$ vasp -n 4


6 Version-specific information

For specific information about version X, see the output of command

$ module help chem/vasp/X

To load and use a specific VASP version X, use the command

$ module load chem/vasp/X