[QE-users] How to Calculate Charge Density Difference

[Marcelo Albuquerque]

Dear all,

I gave my contribution (which is below) to this topic yesterday, but
unintentionally I forgot to set the subject properly.
I apologize for that.

Bests,

*       Marcelo Albuquerque*

*          Ph.D. Student*

*       Physics Institute*

*Universidade Federal Fluminense (UFF)*
*       Niterói/RJ - Brazil*



On Thu, Oct 29, 2020 at 8:02 AM Marcelo Albuquerque wrote:

> Dear Bolarinwa,
>
> It would be helpful if you had written what system you're talking about.
> As a rule of thumb, anyway, if you have a molecule physisorbed on a surface
> and you want to calculate this quantity you would calculate it like this:
> $\Delta n(*r*) = n_{whole-system}(*n*) - ( n_{molecule}(*r*) + n_{surface}(
> *r*) )$
>
> You can refer to this other post from this Mailing List here:
> https://lists.quantum-espresso.org/pipermail/users/2019-June/042992.html
>
> I hope it helps you.
>
> *       Marcelo Albuquerque*
>
> *         Ph.D. Student*
>
> *      Physics Institute*
>
> *Universidade Federal Fluminense (UFF)*
> *       Niter?i/RJ - Brasil*
>
>
>
> On Wed, Oct 28, 2020 at 8:02 AM Sherifdeen Bolarinwa wrote:
>
> >
> > Dear all,
> >
> > I am new to QE and currently trying to lay my hands on charge density
> > difference calculations. Using instructions from the mailing list and
> other
> > internet sources, I have been able to perform the charge density for the
> > composite and each of the constituent material using the same atomic
> > positions. Find my pp.x input below:
> >
> > &INPUTPP
> >   prefix= 'beta'
> >   plot_num= 0
> >   filplot= "CO-all.charge"
> >   outdir= "./tmp"
> > /
> >
> > &PLOT
> >   nfile= 1
> >   iflag=  3
> >   output_format= 6
> >   fileout= "CO_allcharge.cube"
> >   filepp(1)= "CO-all.charge"
> >   e1(1)= 1.0, e1(2)= 0.0, e1(3)= 0.0
> >   e2(1)= 0.0, e2(2)= 1.0, e2(3)= 0.0
> >   e3(1)= 0.0, e3(2)= 0.0, e3(3)= 1.0
> >   x0(1)= 0.0, x0(2)= 0.0, x0(3)= 0.0,
> > /
> >
> > What is not clear to me is how to now perform the difference. I would
> > appreciate a clear and stepwise guide. And subsequently, a suggestion of
> > any suitable application for making the isosurface plot.
> >
> > Thanks in anticipation.
> > Sherifdeen
> > MSc. Student,
> > King AbdulAziz University, Jeddah
> > Saudi Arabia
> >
> >
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> >
> > ------------------------------
> >
> >
>
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