[Pw_forum] fermi energy

[Giuseppe Mattioli]

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
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   Giuseppe Mattioli                            
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