{"id":1791,"date":"2018-12-20T15:53:15","date_gmt":"2018-12-20T15:53:15","guid":{"rendered":"http:\/\/ri.itservices.manchester.ac.uk\/csf3\/?page_id=1791"},"modified":"2018-12-20T15:54:21","modified_gmt":"2018-12-20T15:54:21","slug":"castepconv","status":"publish","type":"page","link":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/castepconv\/","title":{"rendered":"CASTEPconv"},"content":{"rendered":"<h2>Overview<\/h2>\n<p><a href=\"https:\/\/ccpforge.cse.rl.ac.uk\/gf\/project\/castepconv\/\">CASTEPconv<\/a> Python script designed to automate the process of calculating system convergence with cutoff energy and kpoints against final energy, forces, and stresses.<\/p>\n<p>Versions 1.0.2 is installed on the CSF.<\/p>\n<h2>Restrictions on use<\/h2>\n<p>There are no restrictions on accessing this software.<\/p>\n<h2>Set up procedure<\/h2>\n<p>To access the software you must first load the modulefile:<\/p>\n<pre>\r\nmodule load apps\/binapps\/castepconv\/1.0.2\r\n<\/pre>\n<p>This will automatically load the anaconda 5.2.0 modulefile.<\/p>\n<p>NOTE we now recommend loading the module file within your batch scripts.<\/p>\n<h2>Running the application<\/h2>\n<p>It is strongly recommended that you read the short user guide by running the following command on the login node:<\/p>\n<pre>\r\nevince $CASTEPCONV_HOME\/doc\/user_guide.pdf\r\n<\/pre>\n<p>The CASTEPconv command is a python script that is run using:<\/p>\n<pre>\r\ncastepconv.py <em>options<\/em> <em>seedname<\/em>\r\n<\/pre>\n<p>The following file must be present in the directory where you run the script:<\/p>\n<ul>\n<li><code><em>seedname<\/em>.cell<\/code><\/li>\n<\/ul>\n<p>Additional optional files can also be present in the directory:<\/p>\n<ul>\n<li><code><em>seedname<\/em>.param<\/code> &#8211; specify additional parameters (e.g., redefined convergence criteria for SCF iterations, add dispersion correction etc.)<\/li>\n<li><code><em>seedname<\/em>.conv<\/code> &#8211; to control the convergence of the job itself.<\/li>\n<\/ul>\n<p>The <code>castepconv.py<\/code> script can be run from within your own jobscript. It will eventually run CASTEP and so you <em>must<\/em> have loaded the appropriate <a href=\"..\/castep\">CASTEP modulefile<\/a> so that CASTEP will run correctly. The CASTEP command executed by the castepconv.py script is defined in the <em>seedname<\/em>.conv file by the line:<\/p>\n<pre>\r\nrunning_command: castep.serial &lt;seedname&gt;\r\n<\/pre>\n<p>You can change this if your castep command is different &#8211; here we use <code>castep.serial<\/code>. But you <em>must<\/em> keep the <code>&lt;seedname&gt;<\/code> keyword exactly as written. <em>Do not<\/em> replace it with your own filename. We will let the castepconv.py script do the replacement instead. It won&#8217;t work if you enter your own filename here!<\/p>\n<p>The optional <code><em>options<\/em><\/code> before the seedname can be used to override settings in the <code><em>seedname<\/em>.conv<\/code> file (currently only the <code>convergence_task<\/code> keyword can be overridden).<\/p>\n<h3>Serial batch job submission<\/h3>\n<p>Make sure you have the castepconv modulefile loaded <strong>AND<\/strong> the CASTEP modulefile for the version of CASTEP you wish to use. Then create a batch submission script, for example:<\/p>\n<pre>\r\n#!\/bin\/bash --login\r\n#$ -cwd             # Job will run from the current directory\r\nmodule load apps\/binapps\/castepconv\/1.0.2\r\nmodule load apps\/intel-17.0\/castep\/18.1\r\n\r\ncastepconv.py <em>seedname<\/em>\r\n                    #\r\n                    # Ensure you have written a <em>seedname<\/em>.conv file\r\n<\/pre>\n<p>Submit the jobscript using: <\/p>\n<pre>qsub <em>scriptname<\/em><\/pre>\n<p>where <em>scriptname<\/em> is the name of your jobscript.<\/p>\n<h3>Tutorial<\/h3>\n<p>The User Guide contains a simple tutorial. The example files for the tutorial are available by running the following command on the login node:<\/p>\n<pre>\r\ncp $CASTEPCONV_HOME\/example\/* .          # The . at the end is important\r\n<\/pre>\n<h2>Further info<\/h2>\n<ul>\n<li>The User Guide is available via\n<pre>\r\nevince $CASTEPCONV_HOME\/doc\/user_guide.pdf\r\n<\/pre>\n<\/li>\n<\/ul>\n<h2>Updates<\/h2>\n<p>None.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Overview CASTEPconv Python script designed to automate the process of calculating system convergence with cutoff energy and kpoints against final energy, forces, and stresses. Versions 1.0.2 is installed on the CSF. Restrictions on use There are no restrictions on accessing this software. Set up procedure To access the software you must first load the modulefile: module load apps\/binapps\/castepconv\/1.0.2 This will automatically load the anaconda 5.2.0 modulefile. NOTE we now recommend loading the module file within.. <a href=\"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/software\/applications\/castepconv\/\">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-1791","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1791","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=1791"}],"version-history":[{"count":4,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1791\/revisions"}],"predecessor-version":[{"id":1795,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf3\/wp-json\/wp\/v2\/pages\/1791\/revisions\/1795"}],"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=1791"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}