From a.niedermayr at protonmail.com Fri Mar 17 19:38:44 2017 From: a.niedermayr at protonmail.com (Niedermayr, Arthur) Date: Fri, 17 Mar 2017 14:38:44 -0400 Subject: [xcrysden] Generate FS pictures automatically (using the command line) Message-ID: Hello everybody, I wanted to know, if I can create pictures (.png, .eps, .pdf) out of the command line. As far as I know, I can open bxsf-files via the following command: xcrysden --bxsf my_metal.bxsf Then XCrySDen opens, I have to insert the correct Fermi Energy and select bands for Fermi Surface drawing. Can I automate the last step? I want to overgive something like xcrysden --bxsf my_metal.bxsf (use default energy, open the band (I only have one) and print it) I know that there are quite a few print commands, where I can modify anti-alias, -quality, -border et cetera, so that should not be a big issue. The thing is, that I have 180 Fermi Surfaces and I want 180 e.g. png files, which shall have the same size. Thank you in advance! Best regards Arthur Niedermayr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20170317/cf121ed9/attachment.htm From tone.kokalj at ijs.si Mon Mar 27 12:51:37 2017 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 27 Mar 2017 12:51:37 +0200 Subject: [xcrysden] Generate FS pictures automatically (using the command line) In-Reply-To: References: Message-ID: <1490611897.15559.4.camel@ijs.si> On Fri, 2017-03-17 at 14:38 -0400, > Hello everybody, > > I wanted to know, if I can create pictures (.png, .eps, .pdf) out of > the command line. > As far as I know, I can open bxsf-files via the following command: > xcrysden --bxsf my_metal.bxsf > > > > Then XCrySDen opens, I have to insert the correct Fermi Energy and > select bands for Fermi Surface drawing. > > Can I automate the last step? > I want to overgive something like > xcrysden --bxsf my_metal.bxsf (use default energy, open the band (I > only have one) and print it) There is no useful way to achieve something like this. The scripting really works just for the xcrysden structure-viewer (e.g. for atomic structures, charge densities, etc.), but not for the Fermi-surface viewer. I attach a small script from which you can directly open a given FS without any band selection and energy specification (these are preset in the script itself; see the comments inside the script for the explanation). But it is very limited; with it you can achieve just this and nothing else. The way it works is: 1. edit the script 2. run it as: xcrysden -s load_FS.tcl (where load_FS.tcl is the name of the script) Best regards, Tone -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia? (tel: +386-1-477-3523 // fax: +386-1-251-9385) -------------- next part -------------- A non-text attachment was scrubbed... Name: load_FS.tcl Type: text/x-tcl Size: 775 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20170327/99b03bcd/attachment.tcl From egkarim at gmail.com Mon Mar 27 14:55:51 2017 From: egkarim at gmail.com (Karim Elgammal) Date: Mon, 27 Mar 2017 14:55:51 +0200 Subject: [xcrysden] Generate FS pictures automatically (using the command line) In-Reply-To: <1490611897.15559.4.camel@ijs.si> References: <1490611897.15559.4.camel@ijs.si> Message-ID: thanks Tone; can you kindly refer how to get charge densities with scripting, or refer to some example scripts. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20170327/42ccce02/attachment.htm