[Wien] (no subject)

[Fecher, Gerhard]

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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbhamu85 at 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 <lyuka17 at mail.ru<mailto:lyuka17 at 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
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