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 upon a time used gOpenMol for that, but it is no longer maintained nor 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