[Wien] local rotation matrix

[Hua Wu]

Dear Prof. Blaha, Dear Dr. Madsen,

  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'.  

I would like to have a good understanding of this point, because 
in my other calculations (for distorted TM oxides) I need to 
construct a rotation matrix manually to study orbital physics.

thanks again -- H. Wu

On Friday 16 September 2005 13:05, Peter Blaha wrote:
> It is just the transposed matrix, and this depends on
> conventions and if you multiply from left or right,....
>
> Of course, in this case a much simpler loc.rot would be
> 1 0 0
> 0 0 1
> 0 1 0
> (all what is required is that m is normal to z, thus one must
> interchange y and z. The automatic procedure find a more
> complicated, but of course still valid, loc.rot.
>
> > **********************************
> > this piece is output 'x symmetry', for example
> > ***********************************
> > ATOM: -10
> >  O10       operation #  1     1
> >  O10       operation #  7     m n y
> >   pointgroup is m (neg. iatnr!!)
> >   axes should be: m n z
> >   z-rotation vector:  0.0000  1.0000  0.0000
> >   y-rotation vector:  1.0000  0.0000  0.0000    0
> >   WARNING: LOCAL ROTATION MATRIX CHANGED
> > LOCAL ROT MATRIX:       NEW                               
> > OLD 0.0000000 1.0000000 0.0000000      1.0000000 0.0000000
> > 0.0000000
> >            0.0000000 0.0000000 1.0000000      0.0000000
> > 1.0000000 0.0000000
> >            1.0000000 0.0000000 0.0000000      0.0000000
> > 0.0000000 1.0000000
> > *******************
> >
> > Why the new matrix is not
> >
> > 0 0 1
> > 1 0 0
> > 0 1 0
> >
> > but
> >
> > 0 1 0
> > 0 0 1
> > 1 0 0
> >
> > Can somebody kindly explain to me .
> >
> > thanks in advance -- H. Wu
> >
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
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>
>                                       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
Tel: +49-221-4703599
Fax: +49-221-4705178