[Pw_forum] Work function calculation of CNT

[Hande Ustunel]

Dear Tuo-Hung,

> However, I am running into a problem that the Fermi energy from scf (1.65
> ev) is higher than any potential inside the entire supercell (ranging from
> -10.4 to 0.4 eV).  When I looked at both the charge and potential profiles,
> they seemed to suggest the Fermi energy should be somewhere around -4 eV,
> which is not even close to the value scf reported. I am very confused now.
> What is the Fermi energy I can use? Any thoughts on this? 

You might also want to double-check the units. The Fermi energy is
reported in the output in eV whereas the potential values are in Ryd
unless I'm mistaken.

Hande

-- 
Hande Ustunel
Department of Physics
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Middle East Technical University
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http://www.physics.metu.edu.tr/~hande