> Approximately, the Fermi energy must be about -0.056 Ry in correct > conditions, but I obtain -0.088 Ry.
The arbitrariness of Ef is dicussed in FAQ: http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html I would suggest not to be concerned about the value of Ef at all, as long as the band structure is OK. Instead, please make sure that your k-mesh includes the Dirac points. (Perhaps you need an non-shifted mesh). Oleg
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
