[Wien] (no subject)

[Dr. K. C. Bhamu]

Thanks Dr. Fecher.
I will see.

Bhamu




On Thu, Dec 3, 2015 at 3:36 PM, Fecher, Gerhard <fecher at 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-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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