[Pw_forum] Electrostatic Potential Map

[Axel Kohlmeyer]

On Fri, Jan 15, 2016 at 1:48 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> 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 upon a time used gOpenMol for that, but it is no longer maintained nor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.


​yes, VMD can do it, if the OpenGL support in the graphics driver is
sufficiently capable. these days most of them​ are.

axel.



> 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 / 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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>>
>>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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