I used the Fermi Energy in NSCF calculation preceding the DOS calculation as the Fermi Energy for DOS, and recalibrated the DOS E=0 to it. I also used the nscf Fermi energy (mp smearing with degauss=0.02) preceding bands calculation as the Fermi Energy for Bands. Is that acceptable?
Run Li Department of Chemistry University of North Dakota -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Friday, January 24, 2014 4:02 AM To: PWSCF Forum Subject: Re: [Pw_forum] How to set Occupation to Calculate Grapgene DOS? On Thu, 2014-01-23 at 19:09 +0000, Li, Run wrote: > I?m trying to calculate the DOS of graphene, but no matter what > functional and pseudopotential I use, I keep getting DOS=0 about > 1.4eV around Fermi level , even though the bands calculation can get > the Dirac point at K point, showing the conduction band is touching > the valence bands, so graphene is a semi-metal. what is your definition of "Fermi energy"? note that E=0 is neither the Fermi energy nor the vacuum level: it means nothing. See items 6.8 and 6.9, http://www.quantum-espresso.org/faq/self-consistency P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
