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

2009-07-19 Thread Elham Beheshti
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

2009-07-24 Thread Elham Beheshti
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

2009-07-28 Thread Elham Beheshti
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

2009-07-28 Thread Elham Beheshti
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