[Pw_forum] k_point for sheet in bands calculation

[Duy Le]

On Sat, Oct 16, 2010 at 8:30 AM, Farzad Molani <farzad_c81 at yahoo.com> wrote:

> Hello,
> I'm goimg to study electronic stucture of nano sheet and I have a question
> about the
> K-point. I think for sheet we need sampling from gamma to K.
> Is it true?
>

Any direction you want. Depends on the structure of your nano sheet.

 So in bands calculation for k-point I should choice { crystal }. Am I
> right?
> I couldn't undrestand about points of { crystal } in k-point from gamma to
> K.
> what are these points depends on?
>

Go to pwsfc website. In the Tutorial section you will see a link about
Summer school at Santa Barbara  (2009). Download the exercise of week 1, day
1. Details and example of a band structure calculation can be found in this
exercise.

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



> Farzad Molani,
> Ph.D Student,
> Department of Theoretical Physical Chemistry,
> K. N. Toosi University of Technology,
> Tehran, Iran.
> Tel.: 009891 4442 3308
> Tel.: 009821 2306 4280
> Fax: 009821 2285 3650
> Web: http://www.chem.kntu.ac.ir/~sjalili:/
>
>
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