Dear Sonia The small band gap u got is a well known problem for DFT calculations, most frequently attributed to the fact that in DFT the exchange functional is not exactly computed ...
This problem usually is addressed using the LDA + U schema or mixing your correlation functional mixed with some thing around 10% of the Hartree-Fock exchange fiunctional ... but, as far as I know, neither solutions are implemented in SIESTA untill now! :( If I'm wrong I hope someone else can correct me Regards NH On Tue, Jul 1, 2008 at 1:36 PM, Sonia Mehra <[EMAIL PROTECTED]> wrote: > Dear Siesta Users, > > Can anyone help m ein sorting out that where I should make the cahnges in > input file so that there will be increase in the band gap.I have tried with > radius of Mg 1.90,1.34.But there is no change in band bap. > > with regards > > > ------------------------------ > Meet people who discuss and share your passions. Join them > now.<http://in.rd.yahoo.com/tagline_groups_7/*http://in.promos.yahoo.com/groups/bestofyahoo/> >
