[Pw_forum] Question about wavefunction, reciporcal lattice and elphon matrix

[Lorenzo Paulatto]

In data 21 maggio 2009 alle ore 11:34:53, DdrSmiLe <ddrsmile at gmail.com> ha  
scritto:
> I have read INPUT_PP.html.
> I don't know which plot_num can show wavefunction

It's plot number 7, |psi|^2 means squre modulus of wavefunction...


> My purpose is to print out the info of wavefunction, k points and
> elph_matrix indexes after pw.x or ph.x  are completed.

Why do you want to do that? Wavefunctions are not very significative  
quantities, they are tridimensional complex fields: not very easy to  
visualize.

> Therefore, I think I have to know which matrixes collectes these info.
> Then I can simply modify the codes to achieve my purpose.

Do you want to know the names of the arrays that store the fourier  
transforms of the wavefunctions? It is evc, from the wavefunctions_module  
module (Modules/wavefunctions.f90).

> My question is what the ipert, psi and ig mean.

 From what I can see: ipert is an index of perturbation in the specific  
irreducible representation (whatever it means), psi is the wavefunction  
(real and complex part), ig is the index of a point in the reciprocal  
space.


> Can I list the elphon matrix following (k+q,j) and (k, i) ?

I'm not sure I understand correctly what you are asking. I fail to see  
what could prevent you from doing it!

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
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