[Pw_forum] what's the unit of charge density

Tone Kokalj tone.kokalj at ijs.si
Fri Apr 17 18:20:38 CEST 2009

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. 


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

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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