[Pw_forum] Plotting HOMO, LUMO wavefunction

[Arpan Kundu]

Hi Filipe,

Thanks a lot for your reply. The problem I am facing in plotting the
wavefunction is setting the appropriate parameters in pp.x. In the pp.x
manual, below are the options for plot_num. Which option should I select to
produce molecular orbitals?  Also, I dont understand the method discussed
in the link that you provided:
http://hjklol.mit.edu/content/visualizing-molecular-orbitals . Where do I
edit the variables mentioned in the variables.py file ?


0  = electron (pseudo-)charge density

   1  = total potential V_bare + V_H + V_xc

   2  = local ionic potential V_bare

   3  = local density of states at e_fermi
        (number of states per volume, in bohr^3,
         per energy unit, in Ry)

   4  = local density of electronic entropy

   5  = STM images
        Tersoff and Hamann, PRB 31, 805 (1985)

   6  = spin polarization (rho(up)-rho(down))

   7  = contribution of a selected wavefunction to the
        (pseudo-)charge density. For norm-conserving PPs,
        |psi|^2 (psi=selected wavefunction). Noncollinear case:
        contribution of the given state to the charge or
        to the magnetization along the direction indicated
        by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )



On Tue, Nov 4, 2014 at 8:00 AM, Filipe Camargo Dalmatti Alves Lima <
flima at if.usp.br> wrote:

> 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
>>
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>
>
>
> --
> _________________________________________
> 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)
>
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-- 
Regards,
Arpan Kundu
Doctoral Student
Department of Mechanical Engineering
Purdue University
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