[Wien] local rotation matrix

[Hua Wu]

Dear Prof. Blaha,

  Thank you very much for this note R'=R.M.
I was mislead by the convention R'=M.R as
used in the Wien2k-manual (Appendix A, the
typing error [Rr=r'] should be removed).

best regards --- H. Wu  
On Friday 16 September 2005 14:28, Peter Blaha wrote:
> The rotated (new) coordinates are R', the old ones R and the
> matrix is M:
>
> R' =  R . M
>
> 0               (0 1 0 )
> 0  =  (0 1 0) . (0 0 1 )
> 1               (1 0 0 )
>
> As was mentioned before, it's all a matter of convention
> (actually in the code the matrix is transposed when reading
> it).
>
> >   Thanks for your explanation, but still I cannot well
> > understand this point.  Since 'Symmety' detects mny (see
> > below), in the local (new) coordinate system, new z' must be
> > the original y, but why in the output matrix
> > 0 1 0
> > 0 0 1
> > 1 0 0
> > it becomes x'.
>
>                                       P.Blaha
> --------------------------------------------------------------
>------------ 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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-- 
Dr. Hua WU

II. Physikalisches Institut
der Uni. zu Koeln,
Zuelpicher Str. 77,
D-50937 Koeln
Germany

Email: wu at ph2.uni-koeln.de
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