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 Mourad ? DEBBICHI Mourad Unit? de Recherche Physique des Solides,99/UR/13-19, D?partement de Physique, Facult? des Science de Monastir, Avenue de l'Environnement 5019, Monastir Tunisie. t?l:+21697487042 mourad_fsm at yahoo.fr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120505/38d27371/attachment.htm
