[Wien] Orientation of orbitals relative to unit cell basis vectors

[Peter Blaha]

In the UG you find the corresponding bravais matrices.
Usually, first c is alingd with z, and the others have some different 
direction.

Note in particular, that when you have some symmetry left, a "local 
rotation matrix" might be present and change the coordinate system.

If you are not sure about a particular case, plot the electron density 
for one particular eigenvalue, which has predominantly px OR py or pz 
and check where the density points.

Am 25.05.2010 16:24, schrieb Johan Eriksson:
> Dear Wien2k developers and user community,
> When plotting bands with p-charater one can plot px,py and pz. I'm
> curious of how the orientation of these orbitals are related to the
> basis vectors a,b and c of a struct where either two or all three of the
> basis vectors are non-orthogonal.
>
> Best wishes
> /Johan
>
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-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria