hi miss talebi. how can i ask my question like you from siesta mailing list i have problem with my fdf file.i register to mailing list but i can not see my questions and answer to them please help mr thanks.
On Tue, Jan 15, 2013 at 7:55 PM, Abraham Hmiel <abehm...@gmail.com> wrote: > I found the line, > > # MD.NumCGsteps 550 # Number of CG steps for > > which is out-commented. (550 steps is very large, by the way! Try 20 or 30 > at a time) > > Remove the '#' to perform a geometry relaxation. If you don't specify the > number of steps, the computer will just assume "I am going to do a > single-point energy calculation." Also, because you are simulating a > molecule (a graphene flake passivated by H, it seems), you do not need > nearly as many k-points as you are using and the band lines you are using > don't really make any sense because of the 0D symmetry. > > Also, you might want to upgrade to the latest version of SIESTA. Go to the > home page for the newest release. http://icmab.cat/leem/siesta/ > > Best, > > On Tue, Jan 15, 2013 at 9:47 AM, Zahra Talebi <talebi_z2...@yahoo.com>wrote: > >> >> >> hi every body, >> I attached my out file after running a siesta, can any body explain for >> me that why the running stoped. >> best regurds >> > > > > -- > *Abraham Hmiel* > Katherine Belz Groves Fellow in Nanoscience > Xue Group, College of Nanoscale Science and Engineering at SUNY Albany > http://abehmiel.net/about > >
