From the CASTEP website http://www.castep.org
CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.
Access to CASTEP on CSD3¶
Castep software, free download For Windows 7
Listen to CasTep SoundCloud is an audio platform that lets you listen to what you love and share the sounds you create. Stream Tracks and Playlists from CasTep. CASTEP is a software package which uses density functional theory with a plane wave basis set to calculate electronic properties of solids from first principles. CASTEP is a fully featured first principles code and as such its capabilities are numerous. CASTEP/CETEP Mulliken Population Analysis Software Version 3.0 An application to perform Mulliken population analysis of the output from CASTEP and CETEP. Note that this will work with version 4.0 and earlier of MSI's CASTEP and does not support Ultrasoft pseudopotentials or f-orbitals.
software, free download For Windows
CASTEP is a commercial code, requiring a valid licence. If you do have a vaild licence, email support@hpc.cam.ac.uk who will be able to add you to the user group on the system.
Running CASTEP on CSD3¶
Running CASTEP will require a simple script:
which can be submitted to the queue with
sbatch
from the same directory as the problemname.param
and problemname.cell
input files. This will run on two nodes in pure MPI mode up to a limit of 2 hours. To run on more nodes the --nodes
and --ntasks
options should be adjusted and the timelimit can be changed with --time
.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.
Version two is available either in the form of binaries, or source code under the GPL version 3, as below.
For features under development and expected in the next release,see the c2x futures page.
Also a lazy quick installationguide.
Binaries etc
Linux, 2.35, with spglib 1.16.0: Linux.
MacOS, 2.35, with spglib 1.12.2: MacOS (built onMacOS 10.11).
Man page, nroff source: man page.
Man page, html formatted: HTML-formatted man page.
Source
c2x_2.35.tgz (A C compiler is the main build requirement).
Static link to latest source (should have the same contents as the above link).
Change log.
Test suite: c2x_test.tgz (updated for 2.35).
The main optional, but very useful and highly recommended,dependency is the SPGlib library. It is packaged for many Linuxdistributions, and is alsoavailable here.Version numbers of at least 1.11 are recommended, and 1.12.2 is knownto work with c2x and so iscached here.
Contributing
Ideas, and source code, contributions are welcome! But, ifcontributing source code, you must agree to assign all intellectualproperty rights to MJ Rutter, the main author of c2x, so that it ispossible to release c2x under other licences in the future. I do notbelieve that it will be possible for me to make my fortune bycommercialising c2x(!), but I do not wish to be unable to contribute itscode to a project which is not GPL v3 compatible.
See also the c2x futures page forfeatures under development but not yet in the public release.
Contributions etc. via email tomjr19 @ cam.ac.uk.
Email list
There is a manually-maintained list for new release announcements, etc.To change your subscription, email mjr19 as above.
Citing c2x
If you find it useful in your published research, the traditional academic acknowledgement of a citation would be appreciated. C2x: a tool for visualisation and input preparation for Castep and other electronic structure codes, MJ Rutter, Computer Physics Communications, 225 174-179 (2018).