[Wien] basic question

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Oct 29 09:18:26 CET 2013

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 

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