[Wien] [SPAM?] Re: Error in defining the structure

[Subhra Kulshrestha]

Respected Sir,

Many thanks for your quick response.  I have made the changes accordingly now it shows bonding.

Once again thank you very much for anticipation.

Regards,
Subhra Kulshrestha
Project Fellow(UGC), Condensed Matter Theory Group
School of Studies in Physics, Jiwaji University
Gwalior 474011  (M.P.) INDIA


--- On Mon, 20/4/09, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Subject: Re: [Wien] Error in defining the structure
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Monday, 20 April, 2009, 1:14 PM

You probably mean: Xcrysden does not draw a bond by default.

Xcrysden has some default distances and draws bonds only if they are fulfilled.
You can change the defaults using   Modify: Atomic radii: Chemical connectivity or covalent radius

Subhra Kulshrestha schrieb:
> Respected Sir,
> 
> I am trying to compute srtuctural properties of SmTe.  For this I have 
> defined the structure using the experimental lattice constant (a=6.6008 
> Ang) with RMT value 2.96 and 2.8 for Sm and Te.  When I viewed the 
> structure using Xcrysden, all the atoms of Sm and Te are at the correct 
> postion but it doesn't show any bonding.  At the value smaller than the 
> expt. lattice constant (a=6 Ang), I viewed the structure then it show 
> bonding.
> 
> So, May I request you to kindly help me to resolve the problem.
> 
> Regards and Thanks,
> Subhra Kulshrestha
> Project Fellow(UGC), Condensed Matter Theory Group
> School of Studies in Physics, Jiwaji University
> Gwalior 474011  (M.P.) INDIA
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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