[Wien] [Wien2k User Group] Transformation of structures

[Rocquefelte]

Dear Suddhasattwa,

I had similar question some times ago and I simply generated the two 
settings using powder cell.
This program is free and allows to convert a structure towards the 
setting you want.
You simply have to generate a case.ins file / open this file in powder 
cell / change the setting / save the newcase.ins file / open newcase.ins 
file in endeavour / save as newcase.cif / cif2struct ...

I didn't remember which one should be used. But the last time I simply 
tried these two settings and looked at the resulting nearest-neighbor 
distances, allowing me to know which one was the good one.

Regards

Xavier

Ghosh SUDDHASATTWA a écrit :
>
> Dear Wien2k users,
>
> It is mentioned in the Wien2k website that only B setting for 
> monoclinic lattice are allowed.
>
> The Bilbao Crystallographic Server has a SETSTRU has a module for the 
> transformation of C12/m 1 symmetry to the following symmetries
>
> C12/m1
>
> A12/m1
>
> I12/m1
>
> A112/m
>
> B112/m
>
> I112/m
>
> B2/m11
>
> C2/m11
>
> I2/m11
>
>  
>
> I have a structure with C12/m1 symmetry. Do I need to convert C12/m1 
> to B112/m or B2/m11 for its subsequent use in Wien2k?
>
>  
>
>  
>
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