[Pw_forum] Electrostatic Potential Map

[Ari P Seitsonen]

Dear Reza,

   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upon a time used gOpenMol for that, but it is no longer maintained nor 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 
one know?).

   If you do manage to do it, please let us know; Good Luck!

     Greetings,

        apsi

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   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.
> 
> Best,
> Reza
> 
> 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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>