[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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