[Wien] local rotation matrix

[georg at chem.au.dk]

I guess it depends on whether you are moving from crystal frame to local or vise
versa. One would be the transpose of the other.

  Best wishes Georg

Quoting Hua Wu <wu at ph2.uni-koeln.de>:

> Dear Wien2k team/users,
> 
>   I have a question about local rotation matrix as seen below.
>  
> **********************************
> 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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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885