[Pw_forum] Brillouin Zone for my supercell

R.C.Pasianot pasianot at cnea.gov.ar
Thu Oct 28 18:45:21 CEST 2010


  Hi,

  Whatever the size of your supercell, its Bravais lattice must
  be one among the well known 14 (which is it ?), each one possessing
  a known BZ.
  The only thing is that with 60 atoms you're going to have many
  bands.

  Regards,

  Roberto


On Thu, 28 Oct 2010, Elie Moujaes wrote:

>
> Dear All,
>
> I am working with a supercell of 60 Carbon atoms. I am trying to do scf and band structure calculations. Is there anything in QE that is used to draw the Brillouin zone for my supercell as I need to find the coordinates of the points that are intercepts with the walls of the Brillouin zone or maybe find coordinates of high symmetry points in the BZ? How can I get such information?
>
> Regards
>
> Elie Moujaes
> University of Nottingham
> BG7 2RD



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