[Pw_forum] relaxation

meisam aghtar meisam_a84 at yahoo.com
Tue Aug 5 13:52:37 CEST 2008

Dear Paolo and Hande
At first I appreciate you for your help. You were right the system was relaxed with a small broadening.
I thought that this system is semiconductor like many other hydrogenated nanotubes , but it was metallic with a high density of bands near Fermi surface. Another problem is that I’m not sure that I could use BFGS in relaxing this system because achieving the lowest energy is more important than remaining the symmetries of the system. Should I use damp method or MD? Would you please introduce me papers containing these relaxation methods about when and how these methods are used? 
M.aghtar Msc student, physics department of Kashan university.

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