[QE-users] How to obtain fermi energy through pDOS calculation of quantum espresso?

문태환 th4512 at cau.ac.kr
Tue Aug 7 09:17:47 CEST 2018


Hello. I am a beginner to try DFT calculations using quantum espresso (GUI BURAI) for the first time.
An attempt was made to calculate the SCF and pDOS using the CIF-file of the organic-inorganic hybrid material (eg MAPbI3). I wanted to get the fermi energy, but I could not find it in the output file of nscf, dos, pdos, scf, etc. because I was immature and calculated occupation as 'fixed'.
The problem is that the energy of HOMO and LUMO is calculated as about 1.1 eV and 4.4 eV, and I want to know what is the criterion of 0 eV.

If I use the gaussian smearing method, can I get the correct fermi energy?

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