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 !


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
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
[] im Auftrag von Dr. K. C. Bhamu 
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?


On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva 
<<>> 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
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail:<>,<> (office)<> (home)
Skype:  lyuka17 (home), lyuka18 (office),english/
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