Dear Everyone I am studying Au(111) surface, I am trying to find a good basis set to describe surface properties. I am using the guidelines in the beautiful paper by S. Garcia-Gil et al, Phys. Rev. B, 79, 075441, (2009). I have 2 questions
Q1: Is it possible to specify different basis sets to different atoms of the same species, i.e. basis functions for the surface atoms that are different from the functions for the bulk atoms? Q2:The paper mentions that it is better to add a 5s diffuse orbital (with rc 8 bohr) to the basis sets for a better description of the work function, I am not sure how to implement that, is the block below adds the 5s orbital properly? %block PAO.Basis # Define Basis set Au 3 # Species label, number of l-shells n=6 0 2 P 1 # SIESTA Default for Au 6.083 5.715 # SIESTA Default for Au 1.000 1.000 # SIESTA Default for Au n=5 2 2 # SIESTA Default for Au 4.287 2.803 # SIESTA Default for Au 1.000 1.000 # SIESTA Default for Au n=5 0 1 # 5s diffuse orbital 9.0 1.000 %endblock PAO.Basis Thanks a lot
