Updates to CASTEP and VASP Packages

CASTEP 5.0 now available

The latest version of CASTEP (5.0) has now been installed on HECToR (for the XT system). You can select this version by using the:

        module add castep/5.0/xt

command. Also installed is a version of CASTEP 4.4 with shared memory enhancements implemented by the HECToR CSE team which improve the scaling and performance of the code. You can select this version with:

        module add castep/4.4/shm-xt

More information on running CASTEP jobs (along with sample job submission scripts) is available on the HECToR User Wiki at:

https://wiki.hector.ac.uk/userwiki/CASTEP

(You will need your HECToR SAFE login details to access the Wiki).

To gain access to the CASTEP code on HECToR you must have a valid UKCP licence, available from http://ccpforge.cse.rl.ac.uk/projects/castep/. Once you have a valid licence please contact the HECToR Helpdesk to enable access to the CASTEP code for your account.

VASP 5.2 now available

VASP 5.2 is now available on HECToR.

To gain access to the VASP 5.2 code on HECToR you must have a valid VASP5 licence. See http://cms.mpi.univie.ac.at/vasp/ for details. Note - existing users of VASP on HECToR will need to apply for a separate licence in order to use VASP 5.2. Once you have a valid VASP 5 licence please contact the HECToR Helpdesk.

There are two binaries: vasp5 (default) and vasp5_gamma. You can select this version using

       module add vasp5

More information on running VASP jobs (along with sample job submission scripts) is available on the HECToR User Wiki at:

https://wiki.hector.ac.uk/userwiki/VASP

(You will need your HECToR SAFE login details to access the Wiki).

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