<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2//EN">
<HTML>
<HEAD>
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=iso-8859-1">
<META NAME="Generator" CONTENT="MS Exchange Server version 6.5.7638.1">
<TITLE>Giving shift in K points </TITLE>
</HEAD>
<BODY>
<!-- Converted from text/plain format -->
<BR>
<P><FONT SIZE=2>Hi Quantum espresso user,<BR>
<BR>
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<BR>
<BR>
K_POINTS automatic<BR>
1 1 1 0 0 0<BR>
<BR>
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.<BR>
<BR>
Thanks a lot in advance<BR>
<BR>
Dimpy.<BR>
Dimpy Sharma<BR>
ETG-Group<BR>
Tyndall National Institute<BR>
Cork<BR>
<BR>
</FONT>
</P>
</BODY>
</HTML>