[Wien] Fermi surface for a GGA+U+SO calculation using Xcrysden

[Peter Blaha]

No, if you concatenate the outputso files (and not the output1up or dn 
files), you should have all bands and be able to plot all fermi surfaces.

Am 23.10.2018 um 10:18 schrieb Wing Chi YU:
> Dear all,
> 
> I have some doubts about plotting the Fermi surface of a GGA+U+SO 
> calculation in Xcrysden. After a self-consistence run with runsp_lapw -p 
> -orb -so, I followed the steps in [1] to calculate the inputs for 
> rendering the Fermi surface,
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapwso -orb -up -p
> x lapw2 -so -fermi -up -p
> x lapw2 -so -fermi -dn -p
> 
> Then I concatenated the case.outputso_* files to a single case.output1up 
> file.  In Xcrysden by clicking render the Fermi surface for the spin-up 
> sector, it generates the Fermi surface for half of the number of the 
> bands that cross the Fermi energy. If I want to get the Fermi surface 
> for another half of the bands, is it correct to just simply concatenate 
> the case.outputso* files to case.output1dn and render the Fermi surface 
> for the spin-dn sector in Xcrysden? or some special cares have to be taken?
> 
> Regards,
> Wing Chi
> 
> [1] 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17837.html
> 
> 
> 
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