[Wien] basic question

[swati chaudhury]

thank you very much.
warm regards


________________________________
 From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, 29 October 2013 1:48 PM
Subject: Re: [Wien] basic question
 

x nn

and case.outputnn lists all nn-distances.

However, there is no tool which gives bond angles.

In principle all data are available in nn, but it is not so easy to select "useful" angles as an output.
For every structure you may have "different angles of interest" and for
something like a distorted perovskite very many angles could be printed ....
and including possible torsion angles ....

So I think, a tool like xcrysden (or VESTA, which also runs under MS-Windofs) is the proper tool, as it lets you select the angle you are interested in.

On 10/29/2013 08:38 AM, swati chaudhury wrote:
> Dear all wien users and Peter Blaha sir,
>                           Is there any file where we can get detail
> informations about bond length, bond angels etc. of any system after
> running a simple scf  ( instead of opening the structure file in Xcrysden) ?
> 
> Warm regards
> Dr Swati Chaudhury
> Visiting Scientist
> ICRISAT, India
> 
> 
> 
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-- 
                                      P.Blaha
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