How to calulcate the bandstructure for nanowires

Queries about input and output files, running specific calculations, etc.


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sagar5284

How to calulcate the bandstructure for nanowires

#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.
Last edited by sagar5284 on Mon Aug 14, 2006 4:03 pm, edited 1 time in total.

mywai520

How to calulcate the bandstructure for nanowires

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

What are you nanowires? How to configure ?
Last edited by mywai520 on Tue Aug 15, 2006 10:56 am, edited 1 time in total.

admin
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How to calulcate the bandstructure for nanowires

#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).
Last edited by admin on Wed Sep 06, 2006 8:44 am, edited 1 time in total.

simly
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How to calulcate the bandstructure for nanowires

#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.
Last edited by simly on Wed Jan 03, 2007 1:02 am, edited 1 time in total.

tjf
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How to calulcate the bandstructure for nanowires

#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.
Last edited by tjf on Wed Jan 03, 2007 7:55 am, edited 1 time in total.

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