[Wien] Orbital angular momentum at Fermi surface

[Peter Blaha]

In fcc Cu the symmetry is cubic and for this symmetry, px,py and pz must
be equal. For this reason, WIEN2k gives only a p-charge (and it is clear
from the above that px=1/3p). The d-charge is splitted into eg and t2g
according to cubic symmetry.

WIEN2k will always give you an m-splitting according to group theory.

> I would like to know if there is way to plot the density of 4px, 4py and 4pz orbitals, individually.
> How can we calculate the partial charges not only for n and l quantum numbers but also for m 
> by using the wien2k code?

                                      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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