[Pw_forum] Electrostatic Potential Map

[reza vatan]

Dear Ari and Axel,

Thank you so much for your hints. It worked.

Best,
Reza

On Fri, Jan 15, 2016 at 11:59 AM, Axel Kohlmeyer <akohlmey at gmail.com> wrote:

>
>
> 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 upon a time used gOpenMol for that, but it is no longer maintained nor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
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>>
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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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