[Pw_forum] Calculating projected density of states

[Stefano Baroni]

The PDOS is the imaginary part of the diagonal matrix element of the  
one-electron Green function, calculated with respect to a given  
(usually, but not necessarily, localized) orbital. In a formula:

\begin{eqnarray*}
g[\phi](\epsilon) &=& \frac{1}{2\pi} \mathrm{Im} \langle \phi |  
(\epsilon-H)^{-1}|\phi \rangle \\
&=& \sum_n|\langle \phi|\psi_n \rangle |^2 \delta(\epsilon-E_n)
\end{eqnarray*}

(see attachement)

SB

On Oct 14, 2009, at 6:36 PM, Shaptrishi Sharma wrote:

> Hi QE Users,
>
> I want to calculate the projected density of states for my system in  
> quantum espresso. I have already calculate band structure . However  
> honestly speaking I ahve not understood the concept of projectd  
> density of states. Can anyone please give me some links and ideas  
> about PDOS. Also how to calculate PDOS  from band structure. I tried  
> by running projwfc.x still I did not get my result.
>
> Thanks
>
> SS
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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