[Wien] Orbital character

[Lukasz Plucinski]

Dear Wien Experts,

In my Fe(001) spin-polarized 30 atom slab calculations (no spin-orbit) I 
only have access to the sum of DXZ+DYZ band character (case.qtldn), but 
not separately to the DXZ and DYZ:

JATOM  1  MULT= 1  ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3  
JATOM  2  MULT= 1  ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3  
... 
JATOM 30  MULT= 1  ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3

This suggests that for each eigenvalue DXZ and DYZ is always degenerate 
and hybridized, i.e. each electron (e.g. in eigenvalue- and k-resolved 
charge density) will choose 50% mixture of DXZ with DYZ. e.g. each 
charge profile would be totally fourfold.

At Gamma-point DXZ and DYZ are equivalent, however, choosing k-points 
away from Gamma, along X<100> or Y <010> seems to lift this equivalence.

It is possible that for k-values away from Gamma e.g. along <100> line 
electrons have eg. distinct DXZ character, with no (or little) DYZ ?

My charge density profiles for the minority surface state along Gamma-X 
suggest that each single electron has a totally fourfold character -- 
e.g. its 50% mixture of DXZ and DYZ, but I am not sure this is correct.

Any comment would be appreciated. Maybe there are some general symmetry 
rules which govern this situation ?

Regards,

Lukasz