[Wien] SO calculations in hexagonal systems

[Peter Blaha]

There was a bug in initso (symmetso) which produces the wrong symmetry
in spinpolarized + SO calculations in certain cases (depending on the
symmetry, I don't know if one can derive "general rules").

It popped up only when running  lapwdm (LDA+U or for orbital moments,...),
otherwise could have been undedected.

This bug has been fixed in the most recent version.

Regards 

>  According to previous e-mail there is a bug when including SO 
> interactions in hexagonal systems for certain directions of the 
> magnetization M (it is wrote something like 'this bug occurs e.g. for M 
> along [100] or [010]').
>  I would like to know if this bug occurs as soon as we put M in the (001) 
> plane or only for certain directions of M in the (001) plane ?
> 
>  Best,
> 
>  Thomas
> 
> -- 
> Thomas MAZET
> Laboratoire de Chimie du Solide Minéral (UMR 7555)
> Université Henri Poincaré-Nancy I
> BP 239 54506 Vandoeuvre les Nancy Cedex
> FRANCE
> Tel.: +33-(0)3-83-68-46-77
> Fax : +33-(0)3-83-68-46-11
> 
> 
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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