[Pw_forum] fermi energy

david davidfoster751 at yahoo.com
Mon Dec 16 19:53:56 CET 2013

Thank You very much.

David Foster

Ph.D. Student of Chemistry

On Mon, 12/16/13, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:

 Subject: Re: [Pw_forum] fermi energy
 To: "PWSCF Forum" <pw_forum at pwscf.org>
 Date: Monday, December 16, 2013, 9:36 AM
 Dear D.
 As explained al least one million times in this forum, the
 Fermi level is not an absolute quantity in plane
 wave/pseudopotential calculations. People 
 often use to reference calculated DOS plots to the Fermi
 level, i.e., choose arbitrarily E_F=0, which is reasonable
 in the case of metals. Metal 
 workfunctions, which can be considered as "absolute
 estimates" of Fermi levels, are another matter altogether.
 You may look at the PP example:
 On Monday 16 December 2013 18:00:33 david foster wrote:
 > Hi
 > I need help
 > I have calculated Fermi energy of iron. It is near to
 14 as one of espresso
 > example. But recalculation with castep (material
 studio) give me near to
 > zero. \
 > For metals what should be the Fermi energy, typically?
 > Regards
 > D. Foster
 > Ph.D. Student of Chemistry
 > _______________________________________________
 > Pw_forum mailing list
 > Pw_forum at pwscf.org
 > http://pwscf.org/mailman/listinfo/pw_forum
 - Article premier - Les hommes naissent et demeurent
 libres et ègaux en droits. Les distinctions sociales
 ne peuvent être fondèes que sur l'utilitè commune
 - Article 2 - Le but de toute association politique
 est la conservation des droits naturels et 
 imprescriptibles de l'homme. Ces droits sont la libertè,
 la propriètè, la sùretè et la rèsistance à
    Giuseppe Mattioli     
    v. Salaria Km 29,300 - C.P. 10 
    I 00015 - Monterotondo Stazione (RM) 
    Tel + 39 06 90672836 - Fax +39 06
    E-mail: <giuseppe.mattioli at ism.cnr.it>
    ResearcherID: F-6308-2012
 Pw_forum mailing list
 Pw_forum at pwscf.org

More information about the users mailing list