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

[DdrSmiLe]

Dear Lorenzo Paulatto

Thank you for your quick reply.
I have read INPUT_PP.html.
I don't know which plot_num can show wavefunction or how to set the input
file to make it generate the files content info of wavefunction and kpoints
My purpose is to print out the info of wavefunction, k points and
elph_matrix indexes after pw.x or ph.x  are completed.
Therefore, I think I have to know which matrixes collectes these info.
Then I can simply modify the codes to achieve my purpose.

So far, I print out the elph_matrix by modifying elphon.f90

elphmat(j,i)=<psi_{k+q,j}|dvscf_q*psi_{k, i}>
 ipert=           1
 ibnd=           1
   ig                     evc(complex, real img)
    1            0.6683811960749346 -0.4860617886287616
    2            0.2651733872655152 -0.1928400315088636
    3            0.2651733872655152 -0.1928400315088628
    4           -0.0005605875763412  0.0004076718519918
    5           -0.0005605875763366  0.0004076718519851
    6           -0.0005605875763413  0.0004076718519924
                             .
                             .
                             .

My question is what the ipert, psi and ig mean. Can I list the elphon matrix
following (k+q,j) and (k, i) ?

Thank you for your help

IAMS, Academic Sinica
Research Assistant
  2009/5/21 Lorenzo Paulatto <paulatto at sissa.it>

>
> On Thu, May 21, 2009 05:08, DdrSmiLe wrote:
> >  Does anyone have any suggestion or idea?
>
> You can already do it with pp.x, please read the guide Doc/INPUT_PP.html
> for details. Unless you take the wavefunctions from the Gamma point,
> wavefunctions are complex, hence the square module is saved. Nevertheless,
> it is trivial to modify the code (PP/post_proc.f90) to make it save the
> real and imaginary part.
>
> At the moment (and probably forever) you can only extract wavefunctions
> for kpoint (what you call reciprocal vectors) that where included in the
> self-consistent calculation. If you want an arbitrary kpoint you have to
> pregenerate the wavefuntions doing a non-self-consistent calculation.
>
> best regards
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
>
>
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