[Wien] monoclinic CXY B112m problem - is the angle still a problem as the FAQ suggests?

[Peter Blaha]

Thanks for the info.

It is no longer necessary to change angles manually (the program does it 
internally).

I've changed/removed the corresponding www-sites.

Bridges, Craig schrieb:
> Dear All,
>  There are currently two places on the Wien2K website that suggest it is 
> still necessary to change the monoclinic angle to 89 or 91 deg in order 
> for the symmetry to be recognised.
>  
> http://www.wien2k.at/reg_user/faq/monoclinic.html
>  
> http://www.wien2k.at/reg_user/limitations/
>  
> I understand that in the past, this problem resulted in an improper 
> calculation of the local symmetry. However, a search of the mailing 
> list finds an email from 2005 (thread 'new version') suggesting that the 
> problem with the angle may have been fixed (i.e. no longer necessary to 
> put the angle near 90deg). I have run some tests with B2/m structures 
> containing angles of 107deg (beta-TiO2), 114deg (ICSD entry for CrI2), 
> and 110deg. In all cases the program sgroup found the correct symmetry, 
> and 'symmetry' appeared to produce an appropriate output.
>  
> If this is fixed, perhaps a note on the website that 'versions of Wien2K 
> after x.x.x' calculate the symmetry without the need to change the angle 
> would be useful. I spent some time trying to set the angle back and 
> forth, and fooling around with RMTs, that seems to have been unnecessary.
>  
> As I understand it, I should therefore be able to trust the calculation 
> for (e.g.) B2/m structures, excluding other user errors?
>  
> As a note for those with C-centred monoclinic lattices, the program 
> PowderCell (freeware) is very useful for converting to a B setting or 
> any other cell setting you would like (and between most group/subgroup 
> relationships listed in the international tables for crystallograpy v.4).
>  
> http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html
>  
> Craig
>  
> 
> 
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