[Pw_forum] Pw_forum Digest, Vol 23, Issue 11

[K V Vamsi]

Hi,


> Thank you for your response. Till now i worked with charge density plots.
> Now i want to see the specific effect of an element on an alloy system. So i
> want to know what king of difference it make in bonding to the alloy system.
> so, I am interested in plotting bonding charge density plots ( i have come
> to know this for literature available)  which give information regarding
> bonding.
>
I dont know how to plot these bonding charge density plots using pp.x
can u help me....

>
> ------------------------------
>
> Message: 6
> Date: Tue, 05 May 2009 11:18:04 +0200
> From: Gabriele Sclauzero <sclauzer at sissa.it>
> Subject: Re: [Pw_forum] bonding charge density.
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4A00044C.4030602 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> K V Vamsi wrote:
> > Hi all,
> >
> > I am new to quantum espresso.
> > what is bonding charge density and how it is calculated exactly?.
>
> Why do you want to calculate it if you don't know what it is exactly?
>
> >
> > I have seen some tutorials, but program called chdens.x is required for
> > that it is not present in my package here.
> > how to go about it? can u help me.....
>
> I think chdens.x was present in the old distributions of QE, now that part
> of the code
> should be included in pp.x (you can find the code in PP/ directory and the
> manual in
> Doc/INPUT_PP.txt). It can be used to extract and plot several quantities
> from the results
> of pw.x calculations (charge densities, KS eigenstates, spin
> polarization...)
>
>
> HTH
>
> GS
>
>
> >
> > --
> > Regards
> >
> > K V Vamsi
> > Materials Engineering
> > Deformation mechanisms and modelling group
> > IISc, Bangalore - 560 012
> > Mob : 09886818221
> >




-- 
Regards

K V Vamsi
Materials Engineering
Deformation mechanisms and modelling group
IISc, Bangalore - 560 012
Mob : 09886818221
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