[Pw_forum] plotting orbital

[Gabriele Sclauzero]

Since there is an arbitrariness in the choice of the phase of the  
wavefunction, one usually visualizes its squared modulus. At k=(0,0,0)  
the wavefunctions can be chosen real, so that you can plot sign(psi)*| 
psi|^2 by setting lsign=.TRUE.
Anyway, for some purpose you may want to visualize both the modulus  
and the complex phase of the wavefunction. I think this is not  
implemented in pp.x, but I remember some posts about that dating  
roughly 1 year ago, or so. You may try a search in the archives  
(something like: 'wavefunction phase plot site:democritos.it' on  
google). Moreover, some other postprocessing utility may already be  
implementing this feature (perhaps pw2casino, just a guess), since  
the .wfc files in principle should store all the necessary information.

Regards,

GS


Il giorno 31/mag/10, alle ore 05:27, seunghwan lee ha scritto:

> Hi All,
>
> I am trying to plot some orbitals of my system (CNT with metal). I  
> see the
> option plot_num=7 for pp.x to plot |psi|^2, but is there any way to  
> plot
> the orbital itself, not the square of orbital?
>
> Thanks for your help.
>
> Seunghwan Lee
> University of North Carolina
>
>
>
>
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
    PH H2 462, Station 3, CH-1015 Lausanne

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