[Wien] Error in defining the structure

[Peter Blaha]

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
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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