[Wien] local rotation matrix

Hua Wu wu at ph2.uni-koeln.de
Fri Sep 16 12:22:45 CEST 2005


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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