[CP2K:4669] help me to calculate the band structure of the gamma point

Ari Paavo Seitsonen ari.p.s... at gmail.com
Sun Oct 6 15:19:35 UTC 2013

Dear Mohamed,

  As CP2K/QuickStep only uses Gamma point, one has to do a back-folding of
the electronic states to the irreducible Brillouin zone. To my knowledge
this has not yet been implemented though. I know two-three papers where
such a scheme has been proposed, so if you or any one else is interested,
one can try to do the implementation.

    Greetings from Zurich,


2013/10/5 mohamed khuili <khuili... at gmail.com>

> I want you to help me calculate the band structure of the gamma point is
> that it is possible and how to insert it into the file input
> thank you very much
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  Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Physikalisch-Chemisches Institut der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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