[Pw_forum] Plotting HOMO, LUMO wavefunction

[Filipe Camargo Dalmatti Alves Lima]

It might be a case that you should fine tuning the software you use to plot
the wavefunction.

I usually export as .cube and load the orbitals using the jmol for high
quality image.

Try typing these commands on the jmol console:

load 'FILE.cube'
background white
isosurface  NICKNAME_1 cutoff 0.009 color deepskyblue file ''
isosurface  NICKNAME_2 cutoff -0.0009 color red file ''

As you can see, I can define different cutoff to drawn the "positive" and
"negative" parts of the wavefunction.
When you consider the figure is what you want, then type

write povray 'ANYNAME.pov'

It will generate a very good high quality image.

I hope it helps you finding what you want.

You might also consider study a very good tutorial (IMHO) provided by
professor Heather Kulik, from MIT,  at the link below:
http://hjklol.mit.edu/content/visualizing-molecular-orbitals

Best,

Filipe








On Sat, Nov 1, 2014 at 7:33 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On 10/31/2014 10:39 PM, Arpan Kundu wrote:
> > Hi users,
> >
> > I want to plot the HOMO, LUMO wavefunction of H2O in QE. But the pp.x
> > plots the charge density instead of the exact wavefunction. I mean the
> > wavefunction should have a positive part and a negative part. But when
> > I plot pp.x with a plot_num=7, it plots the contribution of the
> > wavefunction to the charge density and it is mostly positive. Thanks a
> > lot for your help.
> >
> >
> Hi Arpan,
> the manual of PP is only a couple of pages long, it's better to read it
> to the end:
> <
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#idp42384
> >
>
> kind regards
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.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
>



-- 
_________________________________________
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics Department,
Nanomol Group, Brazil.
Phones:    (11) 3091-6881  (USP)
                (11) 97408-2755 (Vivo)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141104/3c941933/attachment.html>