Thank You very much. Regards 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: ~/your-path-to-QE/5.0.2/PP/examples/WorkFct_example HTH Giuseppe 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 ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ???Giuseppe Mattioli? ? ? ? ? ? ? ? ? ? ? ? ? ? ???CNR - ISTITUTO DI STRUTTURA DELLA MATERIA??? ???v. Salaria Km 29,300 - C.P. 10? ? ? ? ? ? ? ? ???I 00015 - Monterotondo Stazione (RM)? ? ? ? ? ???Tel + 39 06 90672836 - Fax +39 06 90672316? ? ???E-mail: <giuseppe.mattioli at ism.cnr.it> ???ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
