[Wien] Fwd: DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

[Anup Shakya]

Dear All,

I have performed non magnetic GGA+U+SOC calculations with U =6ev. In the
DOS plots in the region between 0 and -1 eV there are three very sharp DOS
peaks in both spin up and spin down regions because of the contribution of
Rare earth 4f state. But when I compare the DOS plots with the
bandstructure plots then they are not matching. The three sharp peaks in
the DOS region should be visible as three localized bands in the same
energy range but I am getting these three localized bands above the Fermi
level in between 0 to 1.3 eV. For the band structure I have used the Fermi
energy in case.insp from case .scf file using the command grep :FER *.scf.
For a non magnetic GGA+U+SO  calculation do we have to subtract the Fermi
energy in DOS also from case.qtlup/dn file after using x lapw2 -qtl -up
-orb -so -up/dn or is there some other problem with my calculation. The
command that I have used for obtaining band structure are as follows:

x lapw1 -band -orb -up -p
x lapw1 -band -orb -dn -p
x lapwso -orb -up -p
copied the EF from file in case.insp file and then did
x spaghetti -up -orb -so -p

Please provide some suggestions.

Anup Pradhan Sakhya (Ph.D.)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180718/6ad71692/attachment.html>