[Pw_forum] what's the unit of charge density

[vega lew]

Dear friends,

many thanks to Anton Kokalj and Lorenzo Paulatto. I'm really grateful for
your kind help and constructive discussion.

best wishes,

vega

On Sat, Apr 18, 2009 at 12:20 AM, Tone Kokalj <tone.kokalj at ijs.si> wrote:

> 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)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
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-- 
==================================================================================
Vega Lew ( weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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