[Pw_forum] About band plot

[Mike Mehl]

If you know the space group of your system (for the diamond structure 
it's 227), you can find all the high symmetry points at

http://www.cryst.ehu.es/cryst/get_kvec.html

along with a labeled picture of the first Brillouin zone.

On 04/28/2011 12:33 PM, Eduardo Ariel Menendez Proupin wrote:
> Hi Padmaja,
>
> Please, study the example05
> example05:
>      This example shows how to use pw.x and postprocessing codes to
>      make a contour plot in the [110] plane of the charge density for
>      Si, and to plot the band structure of Si.
>
>
> The code is not aware of the name of the symmetry points (as far as I
> know). You should. If you are studying a cubic material, you can find
> the names and coordinates of the high symmetry points in a solid state
> physics or semiconductor textbook or in one of the hundreds of articles
> on band calculations.
> If your crystal  has a not so usual lattice, you can use the names
> defined in the book
>
>
>   The Mathematical Theory of Symmetry in Solids:
>

-- 
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC