[Wannier] Query on kmesh
brad.malone at gmail.com
Thu May 3 18:13:40 CEST 2012
> Prof Yates,
> Thanks for your reply. I think the no. of shells is the
> issue. The no.of shells in my *.wout file is only 12. As you might know,
> the EPW generates the prefix.win file, so i can't include it directly using
> search_shells. I have to modify the source code file to include this.
If adding more search shells is what you need to do, the changes required
to do so within EPW are minimal. If you look in EPW/src/wannierize.f90 you
will see a section like so:
WRITE (iuwinfil,'("num_wann ",i3)') nbndsub
> WRITE (iuwinfil,'("iprint ",i3)') iprint
> WRITE (iuwinfil, '("dis_win_min ", f9.3)') dis_win_min
> WRITE (iuwinfil, '("dis_win_max ", f9.3)') dis_win_max
> WRITE (iuwinfil, '("dis_froz_min ", f9.3)') dis_froz_min
> WRITE (iuwinfil, '("dis_froz_max ", f9.3)') dis_froz_max
> WRITE (iuwinfil, '("num_iter ", i7)') num_iter
This is where EPW writes in some basic information to the *.win file. You
can add what you'd like to change here and it should work. If you'd like to
pass your new information through the epw.in input file, you can easily do
so by doing the same thing that was done with the variable num_iter. Just
grep num_iter and you will see it only shows up in three places: in
wannierize.f90, in epw_readin.f90, and epwcom.f90. Do the same with your
search_shells option and you should be good to go.
Hope this helps!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Wannier