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How to calulcate the bandstructure for nanowires

Posted: Mon Aug 14, 2006 4:03 pm
by sagar5284
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.

How to calulcate the bandstructure for nanowires

Posted: Tue Aug 15, 2006 10:56 am
by mywai520
What are you nanowires? How to configure ?

How to calulcate the bandstructure for nanowires

Posted: Wed Sep 06, 2006 8:44 am
by admin
use an Nx1x1 k-mesh (N for the direction in which the wire is periodically repeated).

How to calulcate the bandstructure for nanowires

Posted: Wed Jan 03, 2007 1:02 am
by simly
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.

How to calulcate the bandstructure for nanowires

Posted: Wed Jan 03, 2007 7:55 am
by tjf
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.