[Pw_forum] fermi energy

[david]

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
 
 
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