[Pw_forum] Giving shift in K points
dimpy.sharma at tyndall.ie
Mon Aug 23 18:28:11 CEST 2010
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
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
Tyndall National Institute
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