[Pw_forum] about density

[Amin Babazadeh]

Dear  Stefano
Thanks a lot for your help.It helps me,
Regards
amin

On 10/8/06, Stefano Baroni <baroni at sissa.it> wrote:
>
> Hi Amin. It is a matter of definition that may or may be not useful,
> according to the use that one makes of it. The projected density of states
> reads:
>
> n(\epsilon) = \sum_n | \langle \psi_n | \phi_0 \rangle |^2
> \delta(\epsilon-\epsilon_n)
>
> where \phi_0 is the orbitals you want to project onto, and \phi_n and
> \espilon_n are eigenpairs of the Kohn-Sham equation. The above expression,
> that can be seen as the imaginary part of the one-electron Green's function,
> is perfectly well defined for any localized orbital irrespective of the
> basis set used to expand the Kohn-Sham orbitals. In a nutshell, n(\epsilon)
> expresses the contribution of the localized orbital to the total density of
> states of the system under study.
>
> does this help?
>
> regards - SB
>
>
>
> On Oct 8, 2006, at 12:40 PM, Amin Babazadeh wrote:
>
> dear users
> In espresso code we can calculate the DOS for s,p,or d orbitals but  as i
> know in pwscf method we expand a plane wave function and use it to find
> eigenvalues and eigenstete and in the expanded  plane wave we don't have a
> quantum numbers (i mean n & l ) or orbitals.So how we can say that this is
> a DOS diagram of s orbital or p orbital.
> Sincerely yours
>
> --
> AMIN
>
>
>   ---
> Stefano Baroni - SISSA  &   DEMOCRITOS National Simulation Center -
> Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:   http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>


-- 
AMIN
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