[Wien] Quantization axis for orbitals

Lukasz Plucinski pluto at physics.ucdavis.edu
Wed May 16 16:14:02 CEST 2018


Dear All,

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.

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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