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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