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

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 ba

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

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