[Wien] local rotation matrix

[Peter Blaha]

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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> 


                                      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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