Karim, I think OrderN works as long as your system has a gap. If your nanowire doesn't have one, you'll be in trouble there. If the first system is an isolated molecule, then it makes sense that OrderN works. If your nanowire is known to have a gap, then OrderN should work as well.
Marcos On Thu, Jul 28, 2011 at 1:23 PM, karim rezouali <[email protected]> wrote: > Dear all, > > I use the orderN to calculate of two quite large systems of atoms: > > Nanodot: 762 atoms of the Si46 clathrate > > nanowire: 1762 atoms in a unit cell of the Si46 clathrate > > > I have a problem with convergence of the siesta run with only periodic system > (i.e :nanowire). > > Does "orderN" option only works for isolated systems? > > i would be thankful for any advice. > > > Thanks a lot > before, > > > Karim > > >
