<div dir="ltr"><div><div><div><div>Dear Chaitanya<br></div>As the error message says you cannot use "occupations=tetrahedra" with the phonon code since this approach is not implemented <br></div>The only solution is to use a smearing instead<br></div>Best regards,<br></div>Dario<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 5, 2015 at 8:39 AM, chaitanya varma <span dir="ltr"><<a href="mailto:chvar81@yahoo.co.in" target="_blank">chvar81@yahoo.co.in</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:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif;font-size:16px"><div><span>Dear Sir,</span></div><div><span>I am trying to calculate DOS, pDOS and phonon densities etc of PbTiO3 -(tetragonal structure)</span></div><div dir="ltr"><span>SCF, NSCF and BANDS calculations worked out nicely with tetrahedra,</span></div><div dir="ltr"><span>but while doing ph.x calculation i am getting the following error</span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><span><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine phq_setup (1):<br>     phonon + tetrahedra not implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...</span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><span>can i know where i am doing wrong.</span></div><div dir="ltr"><span>i am attaching the <a href="http://scf.in" target="_blank">scf.in</a> and phG.in/out files</span></div><div dir="ltr"><br><span>thanks and regards</span></div><div> </div><div><div><div><font face="comic sans ms" color="#ff007f"><font color="#c00000">Chaitanya</font> <font color="#0000ff">Varma</font> <font color="#7f003f">M</font></font></div><div><font face="comic sans ms" color="#ff007f"><font color="#7f003f">Asst Professor</font></font></div><div><font face="comic sans ms" color="#ff007f"><font color="#7f003f">GITAM University</font></font></div><div><font face="comic sans ms" color="#ff007f"><font color="#7f003f">India<br></font></font></div></div>  <div> </div></div></div></div><br>_______________________________________________<br>
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