[Pw_forum] Electrostatic Potential Map
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Fri Jan 15 19:48:32 CET 2016
This is actually a question on the visualisation programs, not of
Quantum ESPRESSO. Yes, QE can produce the two cube files needed, then you
need to find a visualisation program that can do the mapping. I have once
upon a time used gOpenMol for that, but it is no longer maintained nor
possibly available anymore, I do not know if VMD can do it - there is at
least some discussion on the mailing list -
http://www.ks.uiuc.edu/Research/vmd/minitutorials/colorbypot/ looks like
it. Molekel, I do not know (and I cannot connect to
'http://molekel.cscs.ch/' just now - is the project continued, does some
If you do manage to do it, please let us know; Good Luck!
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Fri, 15 Jan 2016, reza vatan wrote:
> 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 map).
> 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
> 23-24/4é16 Boîte courrier 115,
> 4 place Jussieu 75252 Paris Cédex 05
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