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upon a time used gOpenMol for that, but it is no longer maintained nor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
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / 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
<[email protected]> 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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