[Wien] Problem in structure generation

[Peter Blaha]

No, you must use the origin with inversion symmetry.

Transformation should be simple, also the "Bilbao Cystallographic 
server" may help you.

Soumyajit Sarkar schrieb:
> Dear Wien users,
> 
> I am trying to set up .struct file for a system in Fddd space group. 
> W2web by default is considering IORIGIN choice 2
> , although i have experimental data in IORIGIN choice 1.
>  Is there any way to specify the IORIGIN choice in w2web 
> while generating the structure?
> 
> Thanks in advance
> 
> Soumyajit Sarkar
> -
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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