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Profex, our software for Rietveld refinement of powder X-ray diffraction data (XRD), continues to gain popularity and is now established worldwide in the material and earth sciences communities. With the new version 4.2, it has received some long-awaited features that make it easier to use for new and experienced users. 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 is a leading code for calculating theproperties of materials from first principles. Using density functional theory,it can simulate a wide range of properties of materials proprieties includingenergetics, structure at the atomic level, vibrational properties, electronicresponse properties etc. In particular it has a wide range of spectroscopicfeatures that link directly to experiment, such as infra-red and Ramanspectroscopies, NMR, and core level spectra.
Useful Links¶
Using CASTEP on Cirrus¶
Richie campbell album free. CASTEP is only available to users who have a valid CASTEP licence.
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If you have a CASTEP licence and wish to have access to CASTEP on Cirrusplease submit a request through the SAFE.
Note
CASTEP versions 19 and above require a separate licence from CASTEP versions 18 and below so these are treated as two separate access requests.
Running parallel CASTEP jobs¶
CASTEP can exploit multiple nodes on Cirrus and will generally be run inexclusive mode over more than one node.
For example, the following script will run a CASTEP job using 4 nodes(144 cores).
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.
Useful Links¶
Using CASTEP on Cirrus¶
Richie campbell album free. CASTEP is only available to users who have a valid CASTEP licence.
software, free download Music
If you have a CASTEP licence and wish to have access to CASTEP on Cirrusplease submit a request through the SAFE.
Note
CASTEP versions 19 and above require a separate licence from CASTEP versions 18 and below so these are treated as two separate access requests.
Running parallel CASTEP jobs¶
CASTEP can exploit multiple nodes on Cirrus and will generally be run inexclusive mode over more than one node.
For example, the following script will run a CASTEP job using 4 nodes(144 cores).
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.
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Test suite: c2x_test.tgz (updated for 2.35).
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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.
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Contributions etc. via email tomjr19 @ cam.ac.uk.
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Email list
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There is a manually-maintained list for new release announcements, etc.To change your subscription, email mjr19 as above.
Citing c2x
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Crash drive 2 crack. 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).
