[Pw_forum] About band plot
Michael.Mehl at nrl.navy.mil
Thu Apr 28 19:32:31 CEST 2011
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
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
> This example shows how to use pw.x and postprocessing codes to
> make a contour plot in the  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
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