[Wien] Band Structure with p-characters

[Arpiainen Ville]

Dear Sirs!

I have a problem in plotting band structure with a character mapping. I
have a tetragonal unit cell (space group 139) (LSCCO). In the CuO_2-plane
there is Cu atom  in the corner  of the cell and O atoms  between Cu
atoms.

When plotting px and py characters of O atom  in a certain (Fermi level
crossing) band there is strong px and weak py character in one direction
of k-space from 0 0 0 to 0.5 0 0.
In a k-direction normal  to that, say 0 0 0 to 0 0.5 0, the bands should
be identical (they are) but now with strong py character and weak px.

However,  when I calculate and plot the bands with wien2k the characters
are identical in both directions. Could someone explain this to me? I'd
make a guess that this has something to do with program automaticly
rotating k-vectors into the irreducible
wedge of the Brillouin zone, but is this true. And is there some obvious
method to get characters to symmetry related directions.


Sincerely yours


Ville Arpiainen

Tampere Univ. of Tech.
Institute of Physics