[SIESTA-L] Pseudopotential and basis set for Carbon atoms in graphene

be sincerely grateful if you could guide me through these problems. Thanks in advance, Elham Beheshti, Department of Electrical Engineering, University of British Columbia

[SIESTA-L] K-grid cutoff problem

ch is perpendicular to the graphene plane) in my unit cell. Could anybody guide me why I get these weird outputs?! Thanks in advance, Elham Beheshti, Department of Electrical Engineering, University of British Columbia

[SIESTA-L] How to add a 3s diffuse function for carbon valence electrons

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

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