Dear All, I am a new user of Siesta. I am working on graphene and Zigzag Carbon nanotubes. I am trying to make the basis set and pseudopotentials for carbon myself and I have 2 questions:
1. What is exactly the ionic charge in the PAO.Basis block? %Block PAO.Basis C 3 .35201 (ionic charge is 0.352 here) ... %EndBlock PAO.Basis I checked the basis sets in SIESTA database for some atoms and for most of them this ionic charge is not zero? However I could not get if it is not zero for Carbon in nanotube or graphene structure or not. 2. In order to generate the pseudopotentials, For all-electron and also pseudo potentials do I need to consider the Carbon hybridization in the electron configuration or I just need to assume that it is 2s^2,sp^2 (ground state)? I mean how should somebody consider sp, sp^2 or sp^3 hybridization for generating the pseudopotentials? I would be sincerely grateful if you could guide me through these problems. Thanks in advance, Elham Beheshti, Department of Electrical Engineering, University of British Columbia
