[Wien] sgroup: Bb and P-1

[georg at chem.au.dk]

Please disregard this mail. I don't know what I was thinking!

Quoting georg at chem.au.dk:

> I have a structure in the C2/c space group (monoclinic nr. 15) which I want
> to
> convert to Cc (monoclinic nr 9). This can be done by breaking the center of
> symmetry. 
> F.inst. I split a position like
> --------------------------------------------------------------
> ATOM   1: X=0.12500000 Y=0.43750000 Z=0.00000000
>           MULT= 4          ISPLIT= 2
>        1: X=0.87500000 Y=0.06250000 Z=0.00000000
>        1: X=0.87500000 Y=0.56250000 Z=0.00000000
>        1: X=0.12500000 Y=0.93750000 Z=0.00000000
> Fe1        NPT=  781  R0=0.00005000 RMT=    2.1000   Z: 26.0
> --------------------------------------------------------------
> Into two positions:
> --------------------------------------------------------------
> ATOM   1: X=0.12500000 Y=0.43750000 Z=0.00000000
>           MULT= 2          ISPLIT= 2
>        1: X=0.87500000 Y=0.56250000 Z=0.00000000
> Fe1        NPT=  781  R0=0.00005000 RMT=    2.1000   Z: 26.0
> ATOM   1: X=0.87500000 Y=0.06250000 Z=0.00000000
>           MULT= 2          ISPLIT= 2
>        1: X=0.12500000 Y=0.93750000 Z=0.00000000
> FeA        NPT=  781  R0=0.00005000 RMT=    2.1000   Z: 26.0
> ---------------------------------------------------------------
> But when I do this sgroup changes the axes and chooses the P-1 space group
> instead of the Cc. This is undoubtly correct (and probably also wise because
> of
> the bug for C-centered monoklinic groups) but for other reasons I want to
> force
> sgroup to chose the Cc space group. 
> Can I force sgroup to do this somehow?
> 
>    Georg
> -- 
> Georg Madsen
> Department of Chemistry
> Aarhus University
> DK-8000 Århus C
> Denmark
> tlf (+45) 89423885
> 
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> 


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885