Thank you so much.
Wang Jian
On Tue, Dec 8, 2009 at 11:07 AM, <[email protected]> wrote:
> Hi
> 1- "MD.FinalTimeStep 1 " shoud not be here in your CG optimiztion, this
> is a MD simulation option
> 2- Increase the number of CG steps, i belive your system need around 1000
> CG step to be done with optimiztion
> 3- Increase the MeshCutoff energy, make it around 300 Ry
>
> yours,
> sufian
>
> > Hi,
> > I have a diffcult problem with optimizing nanotubes with siesta. The
> > '.fdf' files are in the attachment. We find that these '.fdf' files do
> > work. Anyone can say a few words about it.
> >
> > Thanks
> > Happing the coming new year.
> > Phy Wang
> >
>
>
>
