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 <npshaky...@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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