[QE-users] users Digest, Vol 159, Issue 28

[Marcelo Albuquerque]

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)*
*       Niterói/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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> ------------------------------
>
> End of users Digest, Vol 159, Issue 28
> **************************************
>
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