Dear all,
I have a simple question: does the total force acting on a system depend on the
number of k-points used? That is in my scf calculation I am using a grid of
4x4x1 for my system whereas the grid must be denser if phonon calculations are
taking place I am using 8x8x1. Do I get different total force acting on the
system and does it mean I have to relax the crystal twice one for an scf
calculation and another for a phonon calculation?
Thanks
Elie MoujawsUniversity of NottsUniversity ParkNG7 2RD
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110902/a53b37fd/attachment.htm
