[Wien] Quantization axis for orbitals

[Peter Blaha]

> Is there an easy way to set the quantization axis for orbitals? I have a 
> feeling that by default it follows the x-y-z defined in the case.struct, 
> so for example DZ2 orbital is along z-axis.

This is not true in general, but the axis system can be different for 
every atom and follows the "local rotation matrix" (check case.outputs 
for a better understanding how the axis are related to the crystal axis 
system).

For a more flexible analysis, you can use the "qtl" program, where you 
can rotate the coordinate system in an arbitrary way and get partial 
charges (and the partial DOS) in the desired coordinate system.

> Related to this: I remember that there was a way to get orbitals 
> according to magnetic quantum number, but is there a way to combine this 
> with defining the quantization axis?
> 
> I think it's natural that orbitals split according to magnetic quantum 
> number, so it would be nice to have the option to have them along the 
> magnetization axis defined in initso...
> 
> Any suggestion on quick solutions would be helpful.
> 
> Best,
> Lukasz
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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