help me to calculate the band structure of the gamma point

[mohamed khuili]

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

[Ari Paavo Seitsonen]

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,

       apsi

2013/10/5 mohamed khuili <khuili...@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...@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

[mohamed khuili]

thank you Mr. Ari Paavo Seitsonen for your explanation, I ask you there's  a command to add to my program to get the gap of such a system

2013/10/6 Ari Paavo Seitsonen <ari.p.s...@gmail.com>

[Ari Paavo Seitsonen]

Dear Mohamed,

  Oh, if I understand you correctly, _that_ is much easier, just to get the band gap: You can print out the eigenvalues (if you use the OT method, please have a look in the section '&MO_CUBES ... &END MO_CUBES') and see the difference between the lowest unoccupied and highest occupied state.

    Greetings,

       apsi

2013/10/6 mohamed khuili <khuili...@gmail.com>

[mohamed khuili]

thank you for your quick reply, I'll try right away

my greeting from  Morocco

[Xiaoming Wang]

Dear Ari,

Could you please share the references for the back-folding?

Best,

Xiaoming Wang