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

[Laurence Marks]

I am pretty certain that you have done this wrong, double counting the +U.
Unless something has changed, the default is to combine the +U with SOC via
x lapwso -orb, no "-orb" in lapw1. Check how this was done for the scf
iteration (in :log).

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Jul 18, 2018, 1:21 AM Anup Shakya <npshakya31 at gmail.com> wrote:

> 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.)
>
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