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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