Sorry, I made a mistake here. It should be K=(0.5, -0.5, 0) instead.
Marcos 2011/6/14 Marcos Veríssimo Alves <[email protected]> > 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 >> > >
