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

[Shenli Zhang]

Dear QE developers and users,

Sorry if this question has already been asked before, but I’m wondering how does QE determine the Fermi level of an insulator in a scf calculation, especially in recent versions (>QE v6.1)? I calculated some slab(bulk+vaccum) insulators (converged results w.r.t slab and vacuum thickness) and found the Fermi level is quite far away from the center of band gap, while I expected it to be at the center as they are not doped.
Any inputs are appreciated!
Thank you so much!

Regards,
Shenli Zhang
Postdoctoral scholar at University of Chicago


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