Reynaldo Pu

Hello, Thank you for your response. Could you elaborate on this? Which tool already shifts the Fermi energy? Does this mean that EFERMI = MIDGAP is not necessary?

Hello everyone, I calculated the DOS and work function of a slab model, and extracted their data using VASPKIT (tasks 111, 116, and 426 (with direction 3 (c) being the direction of the vacuum). At the moment I am trying to figure out why I am getting a negative Fermi energy. I also used FERMI = MIDGAP to ensure that the Fermi level stays in the middle of the band gap. I'd like to know what possible mistakes could be the cause of this unphysical results. Other than the Fermi energy, the band gap and...

Hello everyone, I calculated the DOS and work function of a slab model, and extracted their data using VASPKIT. At the moment I am trying to figure out why I am getting a negative Fermi energy. I also used FERMI = MIDGAP to ensure that the Fermi level stays in the middle of the band gap. I'd like to know what possible mistakes could be the cause of this unphysical results. Other than the Fermi energy, the band gap and DOS seems to be alright, and the planar potentials also show no inclines in the...