[QE-users] How QE calculates Fermi level of an insulator

[Paolo Giannozzi]

On 23/12/2022 12:30, Shenli Zhang wrote:

> I’m wondering how does QE determine the Fermi level of an insulator in a scf calculation, especially in recent versions (>QE v6.1)?

exactly as for a metal. Unfortunately this means that the Fermi energy 
is located somewhere inside the gap,  but not necessarily in the middle

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216