From mulwawinfred at gmail.com Tue Nov 4 13:40:35 2014 From: mulwawinfred at gmail.com (Winfred Mulwa) Date: Tue, 4 Nov 2014 07:40:35 -0500 Subject: [xcrysden] Saving Xcrysden image Message-ID: Dear all, I am trying to save an image visualized in xcrysden by going to file, then print crystal, give it a .png name then save. I get an error, can't read "xcMisc(ImageMagic.convert)'' . Please assist me what might be the problem? Regards. Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20141104/84c79701/attachment.htm From martin at ruby.chemie.uni-freiburg.de Tue Nov 4 15:04:24 2014 From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker) Date: Tue, 4 Nov 2014 15:04:24 +0100 (CET) Subject: [xcrysden] Saving Xcrysden image In-Reply-To: Message-ID: <20141104140424.47DC4801B3@ruby.chemie.uni-freiburg.de> Do you have the "ImageMagick" program package installed, which would provide the "convert" tool among others ? Regards Martin > Dear all, > I am trying to save an image visualized in xcrysden by going to file, then > print crystal, give it a .png name then save. I get an error, can't read > "xcMisc(ImageMagic.convert)'' . Please assist me what might be the problem? > Regards. > Mulwa Winfred. > D Phil Student, Computational Material Science Group, > University of the Free State - QwaQwa, > South Africa. > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- Dr. Martin Kroeker martin at ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg From tone.kokalj at ijs.si Wed Nov 5 14:59:30 2014 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Wed, 05 Nov 2014 14:59:30 +0100 Subject: [xcrysden] Visualizing the frustrated magnets lattices In-Reply-To: References: Message-ID: <1415195970.19483.13.camel@ijs.si> On Sat, 2014-10-18 at 02:28 +0300, Menchyshyn Oleh wrote: > Dear all, > > Sorry in advance if my question sounds silly or naive. > I would like to picture the pyrochlore and the gadolinium gallium > garnet lattices, but not as a crystalline structure with some real > chemical formula, rather as a graph of edges connecting nodes in > primitive coordinates. Does it somehow relates to datagrids? How can I > specify a bond between some atoms? I will appreciate some simple *.xsf > as example, if possible. Unfortunately, I do not understand what you mean and what you would like to achieve. Please elaborate your explanation. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From tone.kokalj at ijs.si Wed Nov 5 15:08:30 2014 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Wed, 05 Nov 2014 15:08:30 +0100 Subject: [xcrysden] BadWindow error when launching newly installed xcrysden In-Reply-To: References: Message-ID: <1415196510.19483.17.camel@ijs.si> On Wed, 2014-10-29 at 10:52 +0900, Hideyuki KAMISAKA wrote: > Dear Dan, > > Did you try to fix the problem by modifying > the Togl options in xcrysden-1.5.60/Tcl/Viewer.tcl > and xcrysden-1.5.60/Tcl/fs/FS_{Main,Multi}.tcl ? > > We have compiled xcrysden-1.5.53 on CentOS 5.7 successfully. > No special installation of additional middleware was needed. > The "-accum*" and ?-stereo?, '-time' options in Togl was the key in our case. This sounds interesting! Would you please send me the respective modification that runs in your case. Regards, -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From tone.kokalj at ijs.si Wed Nov 5 15:13:14 2014 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Wed, 05 Nov 2014 15:13:14 +0100 Subject: [xcrysden] Saving Xcrysden image In-Reply-To: References: Message-ID: <1415196794.19483.22.camel@ijs.si> On Tue, 2014-11-04 at 07:40 -0500, Winfred Mulwa wrote: > Dear all, > I am trying to save an image visualized in xcrysden by going to file, > then print crystal, give it a .png name then save. I get an error, > can't read "xcMisc(ImageMagic.convert)'' . Please assist me what might > be the problem? The problem is, as already specified by Martin, the lack of the ImageMagick program suite. But otherwise you found a bug. Could you please send me the whole error message, so that I can fix it. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From kami at chem.s.u-tokyo.ac.jp Thu Nov 6 04:59:55 2014 From: kami at chem.s.u-tokyo.ac.jp (Hideyuki KAMISAKA) Date: Thu, 6 Nov 2014 12:59:55 +0900 Subject: [xcrysden] BadWindow error when launching newly installed xcrysden In-Reply-To: <1415196510.19483.17.camel@ijs.si> References: <1415196510.19483.17.camel@ijs.si> Message-ID: Dear Tone, Here is the Togl settings in our site. I had commented out several flags as I wrote you in the previous e-mail, but now one of my colleague have updated the Tcl scripts so that the change from the original would be minimum. He says that the ?-accum false? was the only essential modification, which disables the anti-aliasing on the screen. Let me ask you one simple question, if possible. Are these flags added intentionally by yourself for specific purposes, or did you just quote them from other sample code? Regards, Hideyuki KAMISAKA ?Viewer.tcl set mesaWid [togl .mesa \ -width 400 \ -height 400 \ -ident .mesa \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo $stereo \ -time 100 \ -accum false \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 ] ?fs/FS_Main.tcl set fs($spin,$i,togl) [togl $togl \ -ident $togl \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo false \ -time 100 \ -accum false \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 ] ?fs/FS_Multi.tcl set fs($spin,$i,togl) [togl $togl \ -ident $togl \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo false \ -time 100 \ -accum false \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 ] 2014-11-05 23:08 GMT+09:00 Tone Kokalj : > On Wed, 2014-10-29 at 10:52 +0900, Hideyuki KAMISAKA wrote: >> Dear Dan, >> >> Did you try to fix the problem by modifying >> the Togl options in xcrysden-1.5.60/Tcl/Viewer.tcl >> and xcrysden-1.5.60/Tcl/fs/FS_{Main,Multi}.tcl ? >> >> We have compiled xcrysden-1.5.53 on CentOS 5.7 successfully. >> No special installation of additional middleware was needed. >> The "-accum*" and ?-stereo?, '-time' options in Togl was the key in our case. > > This sounds interesting! > > Would you please send me the respective modification that runs in your > case. > > Regards, > -- > Anton Kokalj > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > (tel: +386-1-477-3523 // fax:+386-1-477-3822) > > Please, if possible, avoid sending me Word or PowerPoint attachments. > See: http://www.gnu.org/philosophy/no-word-attachments.html > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- Hideyuki KAMISAKA Solid State Chemistry Laboratory, Department of Chemistry, School of Science, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan E-mail: kami at chem.s.u-tokyo.ac.jp TEL/FAX: 03-5841-4354 From sandabotis at gmail.com Mon Nov 17 16:10:45 2014 From: sandabotis at gmail.com (Sanda B) Date: Mon, 17 Nov 2014 10:10:45 -0500 Subject: [xcrysden] XCrysDen - for opening fort.9 files (crystal09) Message-ID: Dear all, I have compiled and installed the new version of XCrysDen (1.5.60). My goal is to use XCrysDen to open fort.9 files (generated with Crystal09) and select a kpath that I can later use for band structure calculations. The problem that I am facing is the following: - I open XCrysDen, (File-Open Crystal) and the Open Crystal option is not available. What can I do? My only available options are Open Structure, Open PWscf, Open WIEN2k.Anyone else out there with the same issue? Do you create a structure file from the last optimized geometry and open it as a structure file? Any help will be appreciated. Thank you. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20141117/57c73dde/attachment.htm From gsabo at crimson.ua.edu Mon Nov 17 18:59:20 2014 From: gsabo at crimson.ua.edu (Gavin Abo) Date: Mon, 17 Nov 2014 10:59:20 -0700 Subject: [xcrysden] XCrysDen - for opening fort.9 files (crystal09) In-Reply-To: References: Message-ID: <546A3778.4030308@crimson.ua.edu> Did you define the Crystal program in the ~/.xcrysden/custom-definitions file [1]? [1] http://www.xcrysden.org/doc/custom.html#__toc__1 On 11/17/2014 8:10 AM, Sanda B wrote: > Dear all, > > I have compiled and installed the new version of XCrysDen (1.5.60). > My goal is to use XCrysDen to open fort.9 files (generated with > Crystal09) and select a kpath that I can later use for band structure > calculations. > The problem that I am facing is the following: > - I open XCrysDen, (File-Open Crystal) and the Open Crystal option is > not available. > What can I do? > My only available options are Open Structure, Open PWscf, Open > WIEN2k.Anyone else out there with the same issue? Do you create a > structure file from the last optimized geometry and open it as a > structure file? > > Any help will be appreciated. > > Thank you. From azzizuc at libero.it Sat Nov 29 03:14:05 2014 From: azzizuc at libero.it (azzizuc) Date: Fri, 29 Nov 2014 02:14:05 +0000 Subject: [xcrysden] =?iso-8859-1?q?To=3A=09xcrysden?= Message-ID: http://www.sanelkablo.com/uiccmcm/qdfdtgewnyemqepxzfycfe.wqynfrfxjxvragse azzizuc at libero.it -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20141129/bd16f8a9/attachment.htm