[Pw_forum] How to set Occupation to Calculate Grapgene DOS?

[Li, Run]

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:pw_forum-bounces at pwscf.org] 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 

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