[Wien] (no subject)

[Dr. K. C. Bhamu]

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 <kcbhamu85 at gmail.com> wrote:

> 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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