[CP2K:4670] help me to calculate the band structure of the gamma point

mohamed khuili khuili... at gmail.com
Sun Oct 6 17:52:52 CEST 2013


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... at gmail.com>

> 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... 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 Universit├Ąt Z├╝rich
>   Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
>
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