[Pw_forum] electron-phonon coupling for specific modes

Hongliang Xin hongliang06 at gmail.com
Mon Mar 3 19:36:09 CET 2014

Dear All,

I am trying to figure out how to calculate the electron-phonon coupling
coefficient for specific modes of surface adsorbates. I tested the bulk
materials, and espresso works perfectly. Since I am only interested in some
modes of surface adsorbates, I need to specify the mode to calculate. But
the calculator skips the electron-phonon coupling part right after the
linear response calculation of phonon modes. What I did is to give
nat_todo=1 and specify the atom index in the input file for ph.x to
calculate the coupling coefficient. I went the source code of elphon.f90,
and found that it was hard coded that it will exit from the elphon
calculation if not all of the modes are calculated (IF
(.NOT.done_elph(irr)) RETURN).
So the question is whether there is a way to specify the mode I need. It
does not make sense to calculate all the modes for substrate atoms.


Hongliang Xin
SLAC National Accelerator Laboratory
Stanford University
Phone: (734) 474-3629
E-mail: hxin at slac.stanford.edu <hxin at umich.edu>
            hongliang06 at gmail.com
<hxin at umich.edu>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140303/0ea6e3da/attachment.html>

More information about the users mailing list