[Pw_forum] Electronic band structures for primitive and conventional unit cells

[Gabriele Sclauzero]

Dear Pascal,

   have you considered that the X point of the primitive unit cell might refold into the Gamma point of the conventional cell?

Regards,

GS


P.S.: Could you include your affiliation in your next posts?

> If we use this UC we get a indirect band gap (G-X), which is correct. If we now use the conventional UC (12 atoms in the cube) we get a direct band gap at Gamma.



§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne