VASP

Plane Wave DFT, dynamics

Description

VASP is a popular ab initio program used to calculate electronic structure of nanostructures up to few hundreds of atoms. CSC provides user support for the effective usage, compilation and running, of VASP in CSC's machines. The usage of VASP requires a license, which must be acquired directly from the developers of the software.

Current VASP version 5.2 is available in louhi.csc.fi, vuori.csc.fi and murska.csc.fi machines as precompiled binaries through module environment. License for VASP version 4.6 does not cover the version 5.2.

The performance optimization for large experiments should be done per case basis. For performance optimization, please contact CSC via helpdesk @ csc.fi.

News

2012-04-23 New pseudopotentials available from Vienna

Downloadable from VASP portal and ftp-site.

2011-12-19 VASP updated to version 5.2.12 11Nov2011

Documentation for old versions moved to separate page.

2011-08-03 VASP community portal

The main source of VASP documentation, news etc. is now The VASP site community portal.

2011-06-07 Transition State Tools for VASP

Transition State Tools for VASP modification to VASP 5.2.11 is available in louhi and vuori.

2011-05-02 VASP 5.2 module environment documentation update

The most recent version of VASP 5.2.11 is available in module vasp/5.2.11. Version 5.2.11 is set as default in the module environment.

2010-02-05 CSC support for VASP 5.2

CSC provides binaries for VASP 5.2. Binaries are available through module environment. The usage requires a valid VASP 5.2 license. Please send your VASP 5.2 license agreement number to helpdesk@csc.fi to get added to vasp52 user group.

Links

• VASP community portal
• VASP module and compile instructions for old VASP versions
• Study of performance optimization for VASP (see NPAR parameter especially)
  

Using VASP 5.2

CSC provides binaries for VASP 5.2. The usage requires a valid VASP 5.2 license. Please send your VASP 5.2 license agreement number to helpdesk@csc.fi to get added to vasp52 user group.

The current module version of VASP is vasp/5.2.12.

Information about the vasp usage is available with the usual module command

module help vasp

and the environment variables $VASP_BIN pointing to the binaries and $VASP_CSCROOT are available in the vasp module,

module load vasp

The users are required to copy the version relevant to their studied system from $VASP_BIN to $WRKDIR prior to execution, as usual.

Building VASP 5.2.12

The build procedure of vasp/5.2.12 is described in file $VASP_CSCROOT/install.txt in computing servers.

Optimal runtime parameters

Optimal parameters, the number of processors and the parameters in the VASP INCAR file depend on the  studied system. In general

• for Large cell calculations setting LREAL = Auto in INCAR reduces computation time considerably
• the NPAR parameter value needs to be tested to find the optimal value
  

Please report back any problems encountered - or if you find beneficial optimizations beyond -fast (for PGI).