It has nothing to do with Hydrogens in the system. As a matter of fact, hydrogens would open the gap - it would be graphane, not graphene. The input seems fine to me, and it it most likely because your specification of band lines is incorrect. If you choose
BandLinesScale ReciprocalLatticeVectors then G=(0,0,0), K=(0,-0.5,0) and M=(0.5,0,0) (Check the figure on page 25 of Saito and Dresselhaus's book). Best regards, Marcos On Tue, Jun 14, 2011 at 9:11 AM, deepak srinivasan <[email protected]>wrote: > Hi > > i think this is a sample program coming along with siesta > > as for as the band gap being large it is due to the carbons not being > terminated by hydrogens or any other such atom > > Terminate the two atoms with hydrogen and observe the difference > -- > regards > deepak > 3rd Year Under Graduate > Electronics Design and Manufacturing > IIIT (D&M),Kancheepuram > IIT Madras Campus,Chennai >
