[Pw_forum] Efermi in band structure calculations

[Mohsen Modaresi]

Hi
If you set "Smearing=Fix" the system considered as an insulator. The Fermi
energy is defined for Free-electron approximation and also for metals. For
insulators the Fermi energy is defined in the middle of band gap. So you
could check in the end of scf.out and observe the highest occupied and
lowest un-occupied levels. The EF is defined in the middle of them.
Hope it helps.

On Thu, Nov 29, 2012 at 9:54 AM, C <correlation at tut.by> wrote:

> m... there is no 'Fermi' in scf.out file
>
> and therefore grep Fermi scf.out (of course I use here  the file name used
> in my calculations)
> does not give me anything
>
> maybe I need to add some parameter to the input file before calculations t
>



-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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