[SIESTA-L] How to add a 3s diffuse function for carbon valence electrons
(As I received a failure message, I resend my message to the list) Dear all, I am trying to add 3s diffuse function for the valence electrons for Carbon atom. However as I add the 3s orbital to the basis set it gives me this error in the output: WRONG species symbol in PAO.Basis: n I need to add 3s as I found in PRB 66, 155410(2002), it was mentioned that a diffuse 3s orbital is required for making the appearance of Graphene electronic spectrum above 3 eV. Does anybody know how I can include a 3s orbital for Carbon? Many thanks in advance for your help, Elham Beheshti, Department of Electrical Engineering, University of British Columbia
[SIESTA-L] How to add a 3s diffuse function for carbon valence electrons
Dear all, I am trying to add 3s diffuse function for the valence electrons for Carbon atom. However as I add the 3s orbital to the basis set it gives me this error in the output: WRONG species symbol in PAO.Basis: n I need to add 3s as I found in PRB 66, 155410(2002), it was mentioned that a diffuse 3s orbital is required for making the appearance of Graphene electronic spectrum above 3 eV. Does anybody know how I can include a 3s orbital for Carbon? Many thanks in advance for your help, Elham Beheshti, Department of Electrical Engineering, University of British Columbia
