Hello. I am a beginner to try DFT calculations for the first time.
We tried to calculate SCF and pDOS using CIF-file of organic-inorganic hybrid material. I wanted to get fermi energy, but I could not get it because I was immature and calculated occupation as 'fixed'. The question is, the energy of HOMO and LUMO is calculated as about 1.1 eV and 4.4 eV, and I would like to know which standard is 0 eV.
Thank you for distributing good programs for free.