[Wien] About plot figure

[Javad Hashemifar]

> I try to plot the 3D-figure for the d orbital, such as d_{3z2-r2}, 
> d_{x2-y2}. Who can tell me how I can do it?

Hello Lo,
I think it is possible if there is no substantial hybridization between this
orbital and other orbitals. If it is the case, then you can extract the energy
window of this orbital from DOS plots and put it into the case.in2. Then by
running lapw2 the charge density of this orbital will be calculated. Xcrysden
help you to plot 3d iso-charge density surface of this Orbital
Bests,
Javad Hashemifar

> 
> Thank you!
> 
> Lo
> 
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