How to calulcate the bandstructure for nanowires

Message

sagar5284 · #1 Post by **sagar5284** » Mon Aug 14, 2006 4:03 pm

Hi

I am using vasp for calculating the bandstructures of nanowires.
Can anyone help me to figure out the parameters to be given in
input files KPOINTS and INCAR.How should the k-point file be
to do the bandstruture calulations if i had to move from (gamma)
point to x point.

mywai520 · #2 Post by **mywai520** » Tue Aug 15, 2006 10:56 am

What are you nanowires? How to configure ?

#3 Post by **admin** » Wed Sep 06, 2006 8:44 am

use an Nx1x1 k-mesh (N for the direction in which the wire is periodically repeated).

simly · #4 Post by **simly** » Wed Jan 03, 2007 1:02 am

When calculating bandstructures, we are required to use k points along high symmetry lines. Anyone has any idea what are those k points for nanowires?

Thanks.

tjf · #5 Post by **tjf** » Wed Jan 03, 2007 7:55 am

I'd suggest getting a good grip as to why you're calculating the bandstructure, and what the physical significance of the bandstructure is. Then I suspect you'll be able to answer your own question.