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
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910 - Fax: +39 081 676346
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
http://www.nanomat.unina.it
