On Fri, Jan 15, 2016 at 1:48 PM, Ari P Seitsonen <[email protected]> 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 upon a time used gOpenMol for that, but it is no longer maintained nor 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 / [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 >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
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