[Pw_forum] structure relaxation in the sawtooth method

hanghui chen chenhanghuipwscf at gmail.com
Thu Nov 27 06:54:48 CET 2008

Dear PWSCF users,
     I know this question may be too technical, but I would like to give a
     I am implementing how to do structure relaxation in the presence of a
sawtooth potential with atoms in the reversed region (I know it is a very
weird idea.). I already fixed the forces so that the forces on the atoms in
the reversed region are correctly calculated.
     I would like to know: even if the forces are correctly calculated, do I
need to update anything in the move_ions.f90 so that structure relaxation
can be correctly executed.  Before the version 4.0.2, the structure
relaxation in the sawtooth method is not correctly implemented because the
electric field disappears after the first run. Can anyone tell me how this
bug is fixed? It will be very useful if I want to implement a new
feature concerning the sawtooth method (though a very weird feature).
     Thank you very much.

Hanghui Chen
Department of Physics,
Yale University
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