[Pw_forum] Giving shift in K points

[Phillip Nyawere]

Giving shift is moving the position from 0 0 0 to say 1 1 1. So the position
you have given below is not shifted. It could be 1 1 1 1 1 1.
Cheers

On Mon, Aug 23, 2010 at 6:28 PM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote:

>
> Hi Quantum espresso user,
>
> I have to run plane wave calcuation on a periodic stucture to predict the
> band gap,as my system has 200 atoms (which has 5 unit cells),thus for scf I
> prefer to choose the k point as
>
> K_POINTS automatic
>  1 1 1   0 0 0
>
> where I gave the shift as 0.I would like to ask is it possible to give
> shift in K_Points for periodic system?as the concept is not clear to me ,can
> anyone please suggest me some papers or book ?and I would be very greatfull
> if my question is answered.
>
> Thanks a lot in advance
>
> Dimpy.
> Dimpy Sharma
> ETG-Group
> Tyndall National Institute
> Cork
>
>
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>


-- 
Phillip W. Otieno Nyawere,
International Center for Theoretical Physics, ICTP,
Strada Costriera, 11 - 34014,
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Tel +393382213805 office +39 040 2240 234
pnyawere at gmail.com, potieno at kabarak.ac.ke

The battle belongs to the Lord.
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