Dear Siesta user,
I am trying to get familiarized with Sieata. I am trying to calculate bandstructure of Pt using Pt pseudopotential I generated via Atom. I realized that there is a missing band in the plot, which corresponds to the lowest energy level when I used the default basis of SZ or DZ because it only used d orbitals as basis set. There is no s orbitals in the basis set. How can I make it include s and d orbitals as basis set in calculating band structures? Must I use the PAO.basis option, in which I need to defining basis parameters by myself? Is there any simple way so that siesta includes s and d as basis orbitals? The strange thing is that if I try Cu or Au with SZ or DZ, then it automatically considers s and d as basis orbital by yielding the correct bands. But it is not so for Pt, or Pd etc. Thank you for your help if you know solution. Sang
