[Wien] 11_P21/m space group in the structure generation options

[Florent Boucher]

Dear Leonardo,
Leonardo Pisani wrote:

>Dear Wien Users,
>
>does anyone know the reason why there are  THREE specification 11_P21/m for 
>the monoclinic eleventh space group in the structure generation options of 
>WIEN2k? What do they correspond to?
>
>Many Thanks,
>Regards,
>Leonardo Pisani.
>
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>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>  
>
forget about the different settings, they correspond to the different 
choices for the monoclinic axis.
The spacegroup program that is used during the generation of the 
equivalent positions will do the job for you (put the correct space 
group according to the monoclinic angle you put). However, with WIEN you 
can only work with monoclinic gamma...
Florent

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