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Dear Yaohua( 耀华，am I right?),<br>
<br>
A similar question has just been asked by Aris, see it here:<br>
<a
href="http://www.democritos.it/pipermail/pw_forum/2011-June/021005.html"
target="_blank">http://www.democritos.it/<wbr>pipermail/pw_forum/2011-June/<wbr>021005.html</a><br>
Some good suggestions are given after this mail.<br>
<br>
You may also need post processing packages to read the binary files in<br>
order to extract information useful to you. For example, you can try<br>
with pp.x to calculate the charge density, or pdos.x to project<br>
wavefunctions into atomic orbitals, which gives you both intuitive and<br>
quantitative understanding of the eigen wavefunctions.<br>
<br>
There is also a more flexible way. Find the file<br>
$espresso/PW/pw_restart.f90, there's a subroutine called<br>
write_this_wfc, the complex wave function you want is stored in the<br>
variable evc( : , : ). You already know what to do now, right? :)<br>
Simply add some lines to print them and go to $espresso directory,<br>
make all. If no errors are reported, run the calculation again, you<br>
will get the explicite wavefunction as output. If you have already<br>
done the calculation and don't want to repeat it. Try to see the<br>
write_wfc subroutine in $espresso/Module/xml_io_base.
<div id=":12c"><wbr>f90, then you<br>
will find the format how qe writes wfc into binary files, try to write<br>
some codes to read it.<br>
<br>
Hope these can give you some help.<br>
Best wishes</div>
<pre class="moz-signature" cols="72">--
-------------------------------------------------------
Ge Xiaochuan, Ph.D.
Condensed Matter Sector
SISSA
via Bonomea, 265
34136 Trieste
ITALY
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