[Pw_forum] Electrostatic Potential Map

reza vatan rezavatan64 at gmail.com
Fri Jan 15 18:54:19 CET 2016

Dear Lorenzo,

Many thanks for your reply.

I already have the cube file of my structure obtained from pp.x
calculation. I want to visualize that cube file in a 3D picture with a
color scale in such a way that each color represent the intensity of charge
in that specific volume or area (something like the attached picture). I
can plot a plane containing different color inside the cell by using VMD
and xCrySDen to visualize that cube file but I can not plot the 3D charge
density plot (which I think some people call it electrostatic potential

My first question is if I'm able to get those 3D charge density plot using
the cube file obtaining from pp.x calculations.
And if yes, my second question is that: How can I do it.

Many thanks in advances.


On Fri, Jan 15, 2016 at 2:28 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> Dear Reza,
> I do not know exactly what you mean by electrostatic potential map, but I
> think this is something you can do with pp.x after the pw.x calculation is
> finished. Have a look at PP/Doc/INPUT_PP.html (it takes 10 minutes to read
> it)
> and you'll have an idea of the quantities you can plot (the total and
> hartree
> potentials among them) and how you can plot them (i.e. you can plot a plane
> inside the unit cell). Please come back to us if there is any detail you
> cannot understand.
> hth, kind regards
> On Thursday, January 14, 2016 11:04:47 PM reza vatan wrote:
> > Dear all,
> >
> > I just wanted to know if the Quantum Espresso has the ability to
> calculate
> > the electrostatic potential map of a structure. If yes how I can
> visualize
> > the resulted output files?
> >
> > Thanks in advances.
> >
> > Best,
> > Reza
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115,
> 4 place Jussieu 75252 Paris Cédex 05
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