I used PBE0 to get projected density of states using norm-conserving pseudopotentials with Quantum ESPRESSO. I found very intense picks (scf -> projwfc ) compared to the ones that I found using PBE with PAW pseudopotentials (scf -> nscf -> projwfc) .

What can be the causes of this issue please?

  • $\begingroup$ Hi @Camilla, in order to check for answers, could you please share your input files (all input files you used, starting from scf) first? $\endgroup$
    – Sak
    May 14, 2023 at 23:00
  • $\begingroup$ The peaks are usually slightly more intense with hybrid functionals, that's partly what they're for. It's not usually too dramatic though; are you using the pseudopotentials with the same core electrons, and are you using same k-point sets for the PBE0 SCF set and the PBE NSCF set? $\endgroup$ May 24, 2023 at 10:35