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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