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

[Xiaoming Wang]

Dear Ari,

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

Best,
Xiaoming Wang

On Sunday, October 6, 2013 at 11:19:35 AM UTC-4, Ari Paavo Seitsonen wrote:
>
> 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 <khui... at gmail.com <javascript:>>
>
>> 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... at iki.fi <javascript:> / 
> 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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