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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100823/a98b5d63/attachment.htm
