The lines connecting the atoms are to visualize the structure, they don't have much to do with real bonds
change the bond parameters in XCrysden for your needs ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Donnerstag, 3. Dezember 2015 10:27 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] (no subject) Thanks Lyudmila I checked output of nn program. It looks like ok. But when I visualize it in XCrysden it looks strange. Can you see once the attached struct file in your XCrysden environment? Bhamu On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva <lyuk...@mail.ru<mailto:lyuk...@mail.ru>> wrote: 02.12.2015 11:20, Dr. K. C. Bhamu wrote: The Sc atom should be bonded only with O but when I see by repetition of unit cell in X and Y-direction I saw that Sc atom is also bonded by surrounding Sc. So it make me in doubt that whether the structure is fine or there is any mistake in strut file. When you start working with unknown compound you are to find structural parameters, and, among others, there should be information on environment of all atoms and distances to neighbors. You should compare this with the output of program nn. The environments should be the same, the distances should be rather close. Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru<mailto:l...@ftiudm.ru>, lyuk...@mail.ru<mailto:lyuk...@mail.ru> (office) lyuk...@gmail.com<mailto:lyuk...@gmail.com> (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
