[Pw_forum] what's the unit of charge density

[Tone Kokalj]

On Fri, 2009-04-17 at 23:02 +0800, vega lew wrote:
> Dear friend,
> 
> thank you for your help. your answer is quite useful for us.
> 
> >I am not aware of any tool in the distribution that can do overlap
> >populations.
> 
> as far as I know, this function could be accomplished during Mulliken
> bond population analysis in CASTEP.
> I used to think this kind of analysis could help us to understand our
> promble. 

Right! 

What I meant was that there is currently no tool in quantum-espresso
that can do Mulliken population.

> could you please tell me more about how to integrated lDoS along the
> bond direction? 

You do a 2D contour plot, where the bond-direction lies on the plotting
plane. The cumbersome (but not difficult) part it to determine the
appropriate plane (origin + 2 spanning vectors). The recipe is as given
by Lorenzo in the previous email (i.e. via specifying the &PLOT namelist
of pp.x).

Even if not all atoms of interests lie on the plotting plane this can be
still useful, moreover you may choose several plotting planes.

> Do you mean
> I could plot the pDoS for certain atoms, and then integrate it to the
> HOMO?

Yes precisely: the PDOS is a prerequisite for ILDOS. By PDOS you will
determine within which energy window to integrate. You may do several
energy windows.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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