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

Wing Chi YU wcyu.physics at gmail.com
Tue Oct 23 10:18:25 CEST 2018


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181023/3d42281a/attachment.html>


More information about the Wien mailing list