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 Sent from my iPhone _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
