[Pw_forum] probleme with pdos

Giovanni Cantele giovanni.cantele at spin.cnr.it
Thu Oct 24 12:24:43 CEST 2013

On Oct 24, 2013, at 11:44 AM, Halima Zaari <halimazaari at gmail.com> wrote:

> Dears quantum espresso uers 
> my first question:
> is what I have to subtract the value of the Fermi level for this level to zero.?

you must first compute the Fermi level in your system, using its definition, that is,
Ef is the energy value such that the integral of the DOS with respect to the energy
equals the number of electrons.
You could plot the third column of the "fildos" file (after DOS calculation) as a function
of energy, and see where this curve intercepts the number of electrons in your system.

> my second question:
> in the attached file you can find the file. in for the partial density it gives me the error in name list

you used "fildos", whereas projwfc expects "filpdos" (the former is for dos.x post processing)

>  can you help me please
> cordially
> -- 
> PhD Student in laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Email: halimazaari at gmail.com



**** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it

Giovanni Cantele, PhD
c/o Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
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