[Pw_forum] How to use the wave functions

[Ge Xiaochuan]

Dear Yaohua( ??,am I right?),

A similar question has just been asked by Aris, see it here:
http://www.democritos.it/pipermail/pw_forum/2011-June/021005.html 
<http://www.democritos.it/pipermail/pw_forum/2011-June/021005.html>
Some good suggestions are given after this mail.

You may also need post processing packages to read the binary files in
order to extract information useful to you. For example, you can try
with pp.x to calculate the charge density, or pdos.x to project
wavefunctions into atomic orbitals, which gives you both intuitive and
quantitative understanding of the eigen wavefunctions.

There is also a more flexible way. Find the file
$espresso/PW/pw_restart.f90, there's a subroutine called
write_this_wfc, the complex wave function you want is stored in the
variable evc( : , : ). You already know what to do now, right? :)
Simply add some lines to print them and go to $espresso directory,
make all. If no errors are reported, run the calculation again, you
will get the explicite wavefunction as output. If you have already
done the calculation and don't want to repeat it. Try to see the
write_wfc subroutine in $espresso/Module/xml_io_base.
f90, then you
will find the format how qe writes wfc into binary files, try to write
some codes to read it.

Hope these can give you some help.
Best wishes

-- 
-------------------------------------------------------
Ge Xiaochuan, Ph.D.
Condensed Matter Sector
SISSA
via Bonomea, 265
34136 Trieste
ITALY

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