Hi Sonia, First, I don't know the exact meaning of your 'bandline'. I guess, you are talking about energy band. If yes, then your results are OK. The total number of energy bands is equal to the total number of basis orbitals. In your case you have 5 orbitals ( 1 for Mg 3s, 1 for S 3s, 3 for S 3p (px,py,pz)). If you want to get more energy bands you should use a larger basis, like DZP.
regards, Xiaobing Quoting Sonia Mehra <[EMAIL PROTECTED]>: > > > ----- Forwarded Message ---- > From: Sonia Mehra <[EMAIL PROTECTED]> > To: [email protected] > Sent: Wednesday, 2 April, 2008 5:40:15 PM > Subject: [SIESTA-L] help in band structure > > Dear Users, > Please help me out in band structure .I m working on MgS > I got stuck up,at bandlines of MgS > I am getting only 5 bandlines of MgS but according to the experimental values > it should be around 8.Can anyone tell where is my mistake in input file which > I have attached so that I could sort out the problem.I am also attachinf file > of bands and my output file > > waiting for your reply soon > > > > > > Why delete messages? Unlimited storage is just a click away. > > > > > > Bollywood, fun, friendship, sports and more. You name it, we have it on > http://in.promos.yahoo.com/groups ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
