[Pw_forum] DOS at Ef

[Giovanni Cantele]

On Mar 24, 2010, at 11:40 AM, Olga Sedelnikova wrote:

> Dear Users,
> 
> I need to calculate the value of DOS at Ef. But I could not find it in the out files of pw.x (neither for scf -  nor for nscf - calculations) or in the out files of PP codes (dos.x and projwfc.x.).
> How can I find this value?


I don't remember if Ef is printed in the output of pw.x. However, you can just use the definition:

the Fermi level is the energy level at which the integrated density of states equals the number of electrons. If you use a plot program, e.g. xmgrace,
you can plot the DOS as a function of energy, then calculate the integrated dos (IDOS):

IDOS(E) = \int_{-infty}^E   [ dE' DOS(E') ] 

and from the resulting curve calculate Ef as the energy at which IDOS(Ef) = number of electrons

giovanni



--

Giovanni Cantele, PhD
CNR-SPIN and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
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Skype contact: giocan74

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