Hi all,
Is there a way to specify the basis for certain species instead of using SZP ,DZP and so on.
I want to different the same species for their different locations.
Say,for Au atoms,some at the surface and some in the bulk.I want to different them in the same calculation.
I know this can be done by siesta.
We can specify Au_bulk and Au_surface in the input file, and give Au_bulk.psf and Au_surface.psf,this is enough,in addition,you can specify the basis for them by setting the rc's instead of using DZP,SZP and so on.
I wonder how to do it in ATK-2008.10.
Thanks.