Dear Aline,
You did it correctly. You need to relax the bulk before you create the
surface slab. You then freeze the lower layers of the slab at the bulk
geometry (because they represent a mucht thicker slab, or a whole
crystal). The pressure is rather meaningless in a surface calculation.
Cheers,
Herbert
On 24/07/2013 20:36, Aline M. Pascon de Marque wrote:
I'm building a TaN (111) surface and I'd like to know if after to build this
surface I need to relax the new lattice vectors of the structure, because the
static pressure is very high.
The lattice vectors of delta-TaN, that I'm using to build the (111) surface
were relaxed previously.
Tks
