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 <[email protected]> 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: [email protected], [email protected] (office) > [email protected] (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > ------------------------------------------------------------------ > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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