From tone.kokalj at ijs.si Tue Sep 12 11:33:12 2017 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 12 Sep 2017 11:33:12 +0200 Subject: [xcrysden] help me to re-orient the crystal lattice In-Reply-To: References: Message-ID: <1505208792.23367.23.camel@ijs.si> Dear Venkatesh, I am not sure I understand what you would like to do and moreover your attached XSF file is a molecular/cluster file without any unit-cell vectors info. The easiest way to rotate crystal structure is to convert the Cartesian coordinates to crystal coordinates. Then you only need to rotate the unit-cell vectors the way you find fit. If needed then you convert the crystal coordinates back to Cartesian coordinates. Best regards, Tone -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia? (tel: +386-1-477-3523 // fax: +386-1-251-9385) On Thu, 2017-08-24 at 00:04 +0800, venkatesh chandragiri wrote: > > Dear xcrysden users, > > I want to make a structure file such that my global c-axis/z-axis was > parallel to the local octahedral axis (Here, local z-axis is along > two oxygen atoms with longer distance of each octahedra). Kindly, let > me know the procedure to play the oreintation of global axis of the > crystal or changing the orientation of the entire unit cell such that > my new unit cell has all octahedra with new orientation with respect > to the global axis (local z-axis parallel to the global z-axis).? > > I am attaching here xsf file for your reference.? > > > thanks > > with best regards, > > venkatesh > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden From onlymubaid at gmail.com Fri Sep 22 12:55:08 2017 From: onlymubaid at gmail.com (Ubaid Mohd) Date: Fri, 22 Sep 2017 16:25:08 +0530 Subject: [xcrysden] Charge density plotting Message-ID: I am trying to plot charge density, after importing the xsf file, using the data grid, it is not showing the submit key in the window *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20170922/17f445be/attachment.htm From matic.poberznik at gmail.com Fri Sep 22 13:05:15 2017 From: matic.poberznik at gmail.com (Matic Poberznik) Date: Fri, 22 Sep 2017 13:05:15 +0200 Subject: [xcrysden] Charge density plotting In-Reply-To: References: Message-ID: Dear Mohammad, > I am trying to plot charge density, after importing the xsf file, using > the data grid, it is not showing the submit key in the window Please try to enlarge the window, after that the button should be there. Best Regards, Matic -- Matic Poberznik J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia