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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 office +39 040 2240 234 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100824/4f20d8e2/attachment.htm
