Yes, now it looks like real. I just changed covalent radius. Thank you Dr. Fecher.
Bhamu *------------------------------------------------Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977* On Thu, Dec 3, 2015 at 3:50 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Thanks Dr. Fecher. > I will see. > > Bhamu > > > > > On Thu, Dec 3, 2015 at 3:36 PM, Fecher, Gerhard <fec...@uni-mainz.de> > wrote: > >> 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 >> > >
_______________________________________________ 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
