[Pw_forum] k_point for sheet in bands calculation

[Gabriele Sclauzero]

Hello,

Il giorno 16/ott/2010, alle ore 14.30, Farzad Molani ha scritto:

> 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?

If your system is two-dimensional you will need to sample a 2D Brillouin zone, as well as to choose the cell size in the third direction big enough to avoid a spurious interaction between periodic replicas of the sheet.

> So in bands calculation for k-point I should choice { crystal }. Am I right?


You can get the correct k-points whatever option you specify to K_POINTS (tpiba, automatic,...), as long as you know what are the k-points that you need and what this options mean. Please read the documentation and the tutorials, as suggested by Duy Le.


GS

> I couldn't undrestand about points of { crystal } in k-point from gamma to K.
> what are these points depends on?
> 
> 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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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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