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

[Lorenzo Paulatto]

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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