[Wien] Problem of structure file

[Stefaan Cottenier]

This is for your information only, the code takes care about making the 
necessary changes automatically.

Stefaan

>Dear wien users;
>  I am a rookie of wien2k, when I try to run optimize.job script, the .outputs
>file ends as follows, seems their some problems with the symmetry, i am not quite
>familier with this format and the notations, how should i modify the rotation
>matrix in .struct file? many thanks, and sorry for my silly question.
>
>number of atoms:  24
>
> ATOM:           1
>Re1        operation #  1     1
>Re1        operation #  4     2 || 120
>Re1        operation #  5     2 || 210
>Re1        operation #  6     2 || 1-10
>Re1        operation # 14     m (s-h) n  z
>Re1        operation # 18     m (s-v)  n  100
>Re1        operation # 19     m (s-v)  n  010
>Re1        operation # 20     m (s-v)  n  110
>Re1        operation # 21     3 || z
>Re1        operation # 22     3 || -z
>Re1        operation # 23     S3 (-6) || z
>Re1        operation # 24     S3 (-6) || -z
>  pointgroup is -6m2 (neg. iatnr!!)
>  axes should be: -6 || z, m n y
>  z-rotation vector:  0.0000  0.0000  1.0000
>  y-rotation vector:  0.0000  1.0000  0.0000    2
>LOCAL ROT MATRIX:       NEW                                OLD
>           1.0000000 0.0000000 0.0000000      1.0000000 0.0000000 0.0000000
>           0.0000000 1.0000000 0.0000000      0.0000000 1.0000000 0.0000000
>           0.0000000 0.0000000 1.0000000      0.0000000 0.0000000 1.0000000
> ****** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER ******
>lm: 0 0  2 0  3 3  4 0  5 3  6 0  6 6
> ==============================================
>
> ATOM:           2
>B 1        operation #  1     1
>B 1        operation # 18     m (s-v)  n  100
>B 1        operation # 19     m (s-v)  n  010
>B 1        operation # 20     m (s-v)  n  110
>B 1        operation # 21     3 || z
>B 1        operation # 22     3 || -z
>  pointgroup is 3m (neg. iatnr!!)
>  axes should be: 3 || z, m n y
>  z-rotation vector:  0.0000  0.0000  1.0000
>  y-rotation vector:  0.0000  1.0000  0.0000    2
>
>
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>  
>


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