[Wien] Fermi surface with orbital characters

[Peter Blaha]

Not that I know.

As you may know, WIEN2k can do bandstructures with "character-plotting", 
so that it is fairly easy to identify manually which band (Fermi surface 
sheet) has which orbital character.

However, there is no graphical solution, because unfortunately Xcrysden 
cannot colour an isosurface based on some other property.

As far as I know, VESTA can visualize isosurfaces and colour it 
according to some property. One would need to write a corresponding 
interface and put the data from a case.qtl file into the corresponding 
VESTA format.

Regards

Peter Blaha


Am 27.08.2021 um 10:34 schrieb Anatoly Slobodchikov:
> Dear Wien2k Users,
>
> is there a way to obtain a Fermi surface with orbital characters?
>
> So far I have only found a solution for Quantum-ESPRESSO 
> https://fermisurfer.osdn.jp/en/_build/html/qe.html#compute-and-display-projection-onto-the-atomic-orbital
>
> I'm wondering if there is one for Wien2k.
>
> Many thanks,
>
> Anatoly Slobodchikov,
> junior researcher,
> Laboratory of Theoretical Physics,
> Institute of Electrophysics, UD RAS, Russia
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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