[Wien] Convert fro hexagonal to ....

[Rocquefelte]

Dear Mahdisa,

This question is not a Wien2k question.
You should convert your structure first (by hand or using an external 
program) and then use the converted structure in Wien2k.

Be careful when you will convert your hexagonal structure to monoclinic 
one (SG#12). In fact, Wien2k propose to use only one setting (B2/m).
So you have to use this setting and not another one.

Regards

Xavier





MAHDI SALMANI HIRMAND a écrit :
>
> Dear Wien2k users and Prof. Blaha,
>
>  
>
> In Wien2k , How can I convert Positions of an atom and lattice 
> parameters from hexagonal structure to centered monoclinic( symmetry 
> C2/m, Lattice #12 in the International Crystallography tables), and 
> base-centered orthorhombic(symmetry /Cmcm/, Lattice #63 in the 
> International Tables) structures.
>
>  
>
> Your's
>
> Mahdisa
>
>  
>
>
> ------------------------------------------------------------------------
>
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