<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><span id="result_box" class="short_text" lang="en"><span class="hps"> Hi, <br>thanks for hepl<br>what are the</span> <span class="hps">values</span> k-points <span class="hps">that can I</span> <span class="hps">use in this case<br>thanks <br></span></span><div> </div><div>DEBBICHI Mourad<br>Unité de Recherche Physique des Solides,99/UR/13-19,<br>Département de Physique, Faculté des Science de Monastir,<br>Avenue de l'Environnement 5019, Monastir Tunisie.<br>tél:+21697487042<br>mourad_fsm@yahoo.fr<br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2">----- Mail transféré -----<br><b><span style="font-weight: bold;">De :</span></b>
"pw_forum-request@pwscf.org" <pw_forum-request@pwscf.org><br><b><span style="font-weight: bold;">À :</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Envoyé le :</span></b> Vendredi 21 Octobre 2011 8h50<br><b><span style="font-weight: bold;">Objet :</span></b> Pw_forum Digest, Vol 52, Issue 61<br></font><br>Send Pw_forum mailing list submissions to<br> <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br><br>To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>or, via email, send a message with subject or body 'help' to<br> <a ymailto="mailto:pw_forum-request@pwscf.org" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br><br>You can reach the person
managing the list at<br> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br><br>When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br><br>Today's Topics:<br><br> 1. Re: error band structure of ZnO (Paolo Giannozzi)<br> 2. Re: error band structure of ZnO (Lorenzo Paulatto)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Fri, 21 Oct 2011 09:10:39 +0200<br>From: Paolo Giannozzi <<a ymailto="mailto:giannozz@democritos.it" href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>Subject: Re: [Pw_forum] error band structure of ZnO<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a
ymailto="mailto:1319181039.31930.6.camel@fe12lx.fisica.uniud.it" href="mailto:1319181039.31930.6.camel@fe12lx.fisica.uniud.it">1319181039.31930.6.camel@fe12lx.fisica.uniud.it</a>><br>Content-Type: text/plain<br><br>On Fri, 2011-10-21 at 11:20 +0530, mohnish pandey wrote:<br><br><br>> The automatically generated k-points may not be in the <br>> high symmetry direction in which one may want to plot <br>> the band structure<br><br>autimatically generated k-points form a uniform grid<br>in the Brillouin Zone. Typically they aren't suitable<br>for a band structure plot<br><br>P.<br>-- <br>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br><br><br><br><br>------------------------------<br><br>Message: 2<br>Date: Fri, 21 Oct 2011 09:16:37 +0200<br>From: "Lorenzo Paulatto" <<a ymailto="mailto:lorenzo.paulatto@impmc.upmc.fr" href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>Subject: Re:
[Pw_forum] error band structure of ZnO<br>To: "PWSCF Forum" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <op.v3ow5zvw5jfbqb@paulax><br>Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br><br>In data 21 ottobre 2011 alle ore 07:50:39, mohnish pandey <br><<a ymailto="mailto:mohnish.iitk@gmail.com" href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>> ha scritto:<br>> The automatically generated k-points may not be in the high symmetry<br>> direction in which one may want to plot the band structure. Am I right?<br><br><br>Indeed, i did not notice it was a band calculation.. yet the points chosen <br>by Debbichi are not forming a typical BZ path either; I guess everybody is <br>free to put his k-points wherever he wishes :-)<br><br><br><br>-- <br>Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6<br>phone: +33
(0)1 44275 084 / skype: paulatz<br>www: <a href="http://www.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br><br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>End of Pw_forum Digest, Vol 52, Issue 61<br>****************************************<br><br><br></div></div></div></body></html>