{"id":1760,"date":"2018-12-19T16:58:49","date_gmt":"2018-12-19T16:58:49","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=1760"},"modified":"2026-03-31T11:53:11","modified_gmt":"2026-03-31T10:53:11","slug":"castep","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/castep\/","title":{"rendered":"CASTEP"},"content":{"rendered":"<h2>Overview<\/h2>\n<p>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 material 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.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>CASTEP is protected by a unix group. Only users who belong to a research group which has been granted a license by STFC may be added to the unix group.<\/p>\n<p>Licenses are normally in the name of the Project Investigator or Head of a research group. Every user of the research group who wishes to use the software must be registered against their groups license in the STFC database.<\/p>\n<p>If you are a PI\/supervisor and you do not have a license for your group please follow the <a href=\"https:\/\/wiki.cs.manchester.ac.uk\/tech\/index.php\/CASTEP\">UoM procedure for obtaining a license<\/a>. Individual users should not apply for a license.<\/p>\n<p>To get access to the software on the CSF, we will need proof that your group has a license and that you are registered against that license at STFC.<\/p>\n<h2>Set up procedure<\/h2>\n<p>To access the software you must first load the appropriate modulefile. NOTE we now recommend you load module files in your batch script.<\/p>\n<pre>\r\napps\/gcc\/castep\/26.1.1                      # Built with GCC 14.2.0 & optimised for AMD Genoa\r\napps\/intel-oneapi-2024.2.0\/castep\/26.1.1\r\n\r\napps\/gcc\/castep\/25.1.1                      # Built with GCC 14.2.0 & optimised for AMD Genoa\r\napps\/intel-oneapi-2024.2.0\/castep\/25.1.1\r\n<\/pre>\n<h2>Running the application<\/h2>\n<p>Please do not run CASTEP on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n<h2>Parallel batch job submission<\/h2>\n<h3>SMP (single node) &#8211; maximum of 168 cores<\/h3>\n<p>Write a job submission script, for example:<\/p>\n<pre>#!\/bin\/bash --login\r\n#SBATCH -p multicore\r\n#SBATCH -n 12      # Max 168 cores\r\n#SBATCH -t 1-0     # Wallclock limit (days-hours). Required!\r\n                   # Max permitted is 7 days (7-0).\r\n\r\n\r\n# Load the software\r\nmodule purge\r\nmodule load apps\/gcc\/castep\/25.1.1\r\n\r\nmpirun -n $SLURM_NTASKS castep.mpi myinput\r\n<\/pre>\n<p>Submit the jobscript using: <code>sbatch scriptname<\/code><\/p>\n<p><!-- Removed this as this was only installed in older installations\nNow the library is deprecated\n\n\n\n<h2>Pseudopotentials<\/h2>\n\n\nThe pseudopotentials supplied with castep can be found in:\n\n\n<pre>$CASTEP_HOME\/Pseudopotentials\r\n<\/pre>\n\n\n\n--><\/p>\n<h2>Further info<\/h2>\n<ul>\n<li>The <a href=\"http:\/\/www.castep.org\/\">CASTEP website<\/a> has documentation, tutorials and information on workshops.<\/li>\n<li>The <a href=\"https:\/\/www.castep.org\/help_and_support\/email-list\">CASTEP mailing list<\/a>, and it&#8217;s archive, is a very useful source of information.<\/li>\n<li>Prof. Matt Probert at The University of York has some useful resources on <a href=\"http:\/\/www-users.york.ac.uk\/~mijp1\/teaching\/grad_FPMM\/notes.shtml\">First Principles Materials Modelling using CASTEP<\/a>.<\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>None.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Overview 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 material 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. Restrictions on use CASTEP is protected by a.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/castep\/\">Read more &raquo;<\/a><\/p>\n","protected":false},"author":6,"featured_media":0,"parent":86,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1760","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1760","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/users\/6"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/comments?post=1760"}],"version-history":[{"count":21,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1760\/revisions"}],"predecessor-version":[{"id":12220,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1760\/revisions\/12220"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/86"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/media?parent=1760"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}