[Wien] Orbital angular momentum at Fermi surface

[Peter Blaha]

Ok ! When you "know" what you are doing, this is no problem.
Just modify the  ISPLIT parameter in case.struct from 2 to 8.
It will print partial charges splitted into px,y,z and also all 5 d-orbitals.

And yes, as far as I can remember you will see such peculiar symmetries as
you mentioned below.

> I understand and agree with this point.
> 
> What I am interested in is "the axis" of p orbital in k space.
> I have performed a photoelectron spectroscopy measurement.
> In the X [100] direction, p orbital seems to have its axis oriented to [100] direction,
> while in the X [010] direction, p orbital seems to have its axis oriented to [010] direction.
> In the X [001] direction, p orbital seems to have its axis oriented to [001] direction.
> I am wondering wheather the Fermi surface at a specific X point such as in [100] direction have
> composition of px:py:pz=1/3:1/3:1/3 or 1:0:0.
> 
> Should I modify fcc Cu just a little to break the symmetry and check it?
>  
> Thank you.
> 
> Fumihiko Matsui
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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