[Wien] local coordinate direction

[Peter Blaha]

This is most easily clarified when looking into case.scf.

Below is an example, similar to yours:

As you can read, the requirement for PG 2/m is to have a 2||z, but in 
the crystal this 2-axis is || to x. 	Thus the local coordinate system 
must be such, that the local z-axis points into the crystal x-direction 
(your d-z2 orbital points into "x").

  ATOM:           2
Cu         operation #  1     1
Cu         operation #  2     -1
Cu         operation #  3     2 || x
Cu         operation #  8     m n x
   pointgroup is 2/m (neg. iatnr!!)
   axes should be: 2 || z, m n z
   z-rotation vector:  1.0000  0.0000  0.0000
   y-rotation vector:  0.0000  1.0000  0.0000    0
   WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX:       NEW                                OLD
            0.0000000 0.0000000 1.0000000      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


Am 26.04.2016 um 04:20 schrieb 徐远骥:
> Dear everyone:
>        I am doing the band structure with band character plotting. I
> want plot the Mn atom's dz2 character. As we know, in wien2k the  atom's
>   orbital are define in its local coordinate system.
>        In the .struct file, the crystal is Orthorhombic with lattice
> vector a,b,c and  the local matrix of Mn atom are (0 0 1, 1 0 0, 0 1 0).
>        My question is the Mn dz2 orbital point to what direction(lattice
> vector a or b?) in wien2k program?
>    Best wishes!
>    Y.J Xu
>
>
>
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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