[Pw_forum] HSE&PBE0 problem

debbichi mourad mourad_fsm at yahoo.fr
Sat May 5 11:23:10 CEST 2012

Dear pwscf users,
I performed some calculations by using PBE0 and HSE on the ZnO system. When I used a supercell with 4 atoms , 
I obtained a Fermi levels comparable to those calculate without  hybrid functional (Ef= 7.68 eV) .
 Almost, the same result is obtained for a supercell with 16 atoms.
But (for a supercell with 16 atoms) with PBE0 and HSE Ef becomes large (Ef~28,258 eV).

Why such a problem occurs?
Thanks a lot  in advance

Unité de Recherche Physique des Solides,99/UR/13-19,
Département de Physique, Faculté des Science de Monastir,
Avenue de l'Environnement 5019, Monastir Tunisie.
mourad_fsm at yahoo.fr
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120505/38d27371/attachment.html>

More information about the users mailing list