Lamjed, Set all forces on all atoms outside the interface to 0, using the constr.f file. Include the Geometry constraints block with the constr routine listed in the block. Run a CG or Anneal to optimize the geometry of the interface.
See the Siesta Manual for Geometry Constraints block. This also contains a bit on the constr.f routine. Furthermore, constr.f contains a "sample" of the how to write the routine. Best of luck, Jason L. McAfee On Wed, Nov 25, 2009 at 7:47 AM, Lamjed Debbichi < [email protected]> wrote: > Dear all > > I am doing some calculations on metal/carbo nanotube junction. I would > like to relax atoms at the interface. > Has anyone an idea, how to do such calculations with siesta. > > yours > L. Debbichi >
