EaStCHEM RCF Homepage | Support Pages | Software Information
CASTEP
CASTEP is designed for perfoming plane-wave DFT calculations on peroidic systems but can also be used to perform single molecule calculations using plane wave basis sets. It also has the capability to run molecular dynamics simulations using the DFT method. More information can be found at the CASTEP website.
Documentation
The CASTEP manual is available online.
Running
A CASTEP job is submitted to the cluster queuing system using the castepsub command. For example:
> castepsub -np 8 -q parallel-medium.q test.in
This would submit a CASTEP job to the parallel-medium.q queue using 8 processors and the input in the file test.in. CASTEP can run in serial or distributed memory form.
For more information on castepsub see the EaStCHEM Submission System User Guide.