Overview
CASTEP(CAmbridge Serial Total Energy Package) is a package for performing ab initio quantum-mechanical atomistic simulations. It employs density functional theory, pseudopotentials and a plane-wave basis set.
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The CASTEP developers will hold a Developer Workshop 20th-23rd August in Oxford, to run concurrently with the user Training Workshop. This workshop will cover the fundamentals required to develop high-quality research methods and tools in CASTEP, as well as hands-on sessions doing practical software development in CASTEP. Version one, check2xsf, is no longer advertised. Versions prior to 1.14 have bugs when parsing wavefunctions from parallel Castep calculations, or from versions of Castep from 2016 and beyond: they are not recommended. Recommended software programs are sorted by OS platform (Windows, macOS, Linux, iOS, Android etc.) and possible program actions that can be done with the file: like open castep file, edit castep file, convert castep file, view castep file, play castep file etc. (if exist software for corresponding action in File-Extensions.org's database).
CASTEP was originally written by Mike Payne of Cambridge University, and since then has been developed by numerous research groups throughout the UK. The code is marketed commercially by Accelrys, but is freely available to UK academics through the UK Car-Parrinello (UKCP) consortium.
Restrictions on Use
Access to the CASTEP software on the CSAR machines is only possible by contacting the UK Car-Parrinello consortium at ukcp@dl.ac.uk with a request to be added to the access control list for the codes. CSAR users from the UK academic community will be required to sign a license agreement and provide some details about themselves and their institution.
Set Up Procedure
Once you have been added to the access control list you will be able to access CASTEP by loading the appropriate module. The latest version (4.0) can be loaded with the command module load castep4. The previous version (3.1.1) can be loaded with the command module load castep. There may be several versions of CASTEP on the system at any one time, each of which will have its own module. To see which versions are available type module avail, and then load the appropriate module for a specific version, for example module load castep3.0.
Running the Code
CASTEP is an MPI application and the preferred executable is called castep although alternative executables may be provided using different libraries which may be more efficient for certain applications. To launch a 64 processor application you would add the following to your batch script
- On the Origins and the Altix:
mpirun -np 64 `which castep`
Further Information
Further information about the purpose of CASTEP, its functionality and the science that it implements, please refer to the UKCP web pages
CASTEPAcademic use
The CASTEP Developers' Group (CDG) and Cambridge Enterprise are excited to announce a cost-free worldwide source code license to CASTEP and NMR CASTEP for academic use. The CDG looks forward to welcoming a global community of CASTEP users and developers.
This is a 'research group' licence which should be completed by the lead academic researcher of a research group, and grants access to CASTEP source code to that researcher and all members of the research group. The research group members will be identified by ORCID iD, which may be obtained for free at orcid.org.
We are in the process of migrating to a new web service to streamline the application process, but until this is ready the licence application process is as follows:
- Download the licence file and complete the research group details
- Have the licence application signed by an appropriate authorised person for your institution (an electronic signature is fine)
- Gather the ORCID for each member of the research group
- Email the completed, signed licence file along with the ORCIDs to Dominik Jochym (dominik.jochym@stfc.ac.uk); please make the subject line of the email 'CASTEP Licence Application'.
Any licence queries may be directed to Dominik Jochym (dominik.jochym@stfc.ac.uk).
Castep software, free download Windows 7
Please note that the new free-of-charge academic licence replaces both the former UK Academic Licence and the European Source-Code licence (formerly offered by BIOVIA).
Industry and commercial use
Castep software, free download. software
CASTEP may be purchased as part of the Dassault Systèmes BIOVIA Materials Studio software from BIOVIA.