Dear Debbichi,<div><br></div><div>The k-point grid for the phonon calculation depends upon the symmetry direction in which you want to plot the band structure. Please see some basic solid state physics book for the same. You will get the better idea. And use fine mesh for better calculation. Information will be available in Marder's solid state physics book, and some basic crystallography books...<br>
<br><div class="gmail_quote">On Fri, Oct 21, 2011 at 2:04 PM, debbichi mourad <span dir="ltr"><<a href="mailto:mourad_fsm@yahoo.fr">mourad_fsm@yahoo.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt"><span lang="en"><span> Hi, <br>thanks for hepl<br>what are the</span> <span>values</span> k-points <span>that can I</span> <span>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><a href="mailto:mourad_fsm@yahoo.fr" target="_blank">mourad_fsm@yahoo.fr</a><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">
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<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>
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<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 href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>><br>Subject: Re: [Pw_forum] error band structure of ZnO<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:1319181039.31930.6.camel@fe12lx.fisica.uniud.it" target="_blank">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 href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re:
[Pw_forum] error band structure of ZnO<br>To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">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 href="mailto:mohnish.iitk@gmail.com" target="_blank">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>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<div>BTech-Mtech, IIT Kanpur<br>Senior Project Associate,<br>
Department of Chemical Engineering,<br>IIT KANPUR, UP, INDIA<br>-----------------------------------------------------------------</div><br>
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