?! Changing the band gap by changing the pseudo potential?!
On Tue, Jul 1, 2008 at 2:39 PM, Noah, Meg A <[EMAIL PROTECTED]> wrote: > I've had some good luck with this atm input for Mg: > > > > pg Magnesium > > tm2 4.0 > > n=Mg c=ca > > 0.0 0.0 0.0 0.0 0.0 0.0 > > 3 3 > > 3 0 2.00 0.00 > > 3 1 0.00 0.00 > > 3 2 0.00 0.00 > > 2.95 2.95 2.95 2.95 0 0.00 > > #23456789012345678901234567890123456789012345678901234567890 > > ________________________________ > > From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siestaon > behalf of Sonia Mehra > Sent: Tue 7/1/2008 7:36 AM > To: SIESTA-L@listserv.uam.es > Subject: [SIESTA-L] HOW TO INCREASEBAND GAP > > > 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/ > > >
