[Pw_forum] Giving shift in K points
pnyawere at gmail.com
Tue Aug 24 08:21:16 CEST 2010
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.
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 Sharma
> Tyndall National Institute
> Pw_forum mailing list
> Pw_forum at pwscf.org
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