On Tue, May 21, 2013 at 5:58 AM, 李文凡 <limurphy1...@gmail.com> wrote: > Dear Avogadro users, > > I am visualizing a supercell containing two defect sites, but after rotating > the > cell, the defect site changes place! It is really terrifying as I can not > determine > the exact defect site by viewing it. As shown in the attached files, in > POSCAR.jpg, > the defect at the right-up side is located at the second top atomic layer, > but after I rotate the > cell, as shown in POSCAR2.jpg, the defect site shifts to the first top > layer. > > Is this problem related to periodic boundary > condition? Does anyone know the reason of this problem and how to determine > the defect > site by Avogadro? > > Thank you very much, and very much looking forward to your help!
It looks like it might be related to periodic boundaries and wrapping the atoms back into the unit cell. What do you mean by "rotating the cell"? Are you just moving the camera, or are you modifying the structure? Dave ------------------------------------------------------------------------------ Try New Relic Now & We'll Send You this Cool Shirt New Relic is the only SaaS-based application performance monitoring service that delivers powerful full stack analytics. Optimize and monitor your browser, app, & servers with just a few lines of code. Try New Relic and get this awesome Nerd Life shirt! http://p.sf.net/sfu/newrelic_d2d_may _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
