<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi,<br><br>Let me add that BZ is defined by crystal lattice type (irrespective of supercell or simple lattice). So, if you know (should know) Brave lattice type (ibrav), then have look at Bradley and Cracknell textbook <font size="3">"The Mathematical Theory of Symmetry in Solids: Representation Theory for </font><span class="addmd"></span>Point Groups and Space Groups" or visit Bilbao Crystallographic Server. Yes, XCrysDen is helpful if you have a complex structure (non-cubic and non-hexagonal) where the shape of IBZ depends on the axis ratio.<br><br>Bests,<br>Eyvaz.<br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical
Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Duy Le <ttduyle@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Thu, October 28, 2010 7:28:59 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] Brillouin Zone for my supercell<br></font><br>
I doubt that QE has. Try Xcrysden.<br clear="all">--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br><br>"Men don't need hand to do things"<br>
<br><br><div class="gmail_quote">On Thu, Oct 28, 2010 at 1:22 PM, Elie Moujaes <span dir="ltr"><<a rel="nofollow" ymailto="mailto:elie.moujaes@hotmail.co.uk" target="_blank" href="mailto:elie.moujaes@hotmail.co.uk">elie.moujaes@hotmail.co.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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Dear All,<br>
<br>
I am working with a supercell of 60 Carbon atoms. I am trying to do scf and band structure calculations. Is there anything in QE that is used to draw the Brillouin zone for my supercell as I need to find the coordinates of the points that are intercepts with the walls of the Brillouin zone or maybe find coordinates of high symmetry points in the BZ? How can I get such information?<br>
<br>
Regards<br>
<br>
Elie Moujaes<br>
University of Nottingham<br>
BG7 2RD<br> </div>
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