Dear all
?
?I want to relax a system containing hydrogenated nanotube. The BFGS method was
used
But after some cycles it didn?t converge anymore. I changed some parameters
such as Kpoint,con-thr , mixing method , mixing-beta ,ecutrho, etc but it
didn?t work. What?should I do?
?
Thank you.
?
M.aghtar
Msc student, physics department of Kashan university?
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20080801/b2e919ad/attachment.htm
