<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_1_1441949895620_3192"><span>Dear sir,</span></div><div dir="ltr" id="yui_3_16_0_1_1441949895620_3398"><span id="yui_3_16_0_1_1441949895620_4160">when i ran the phonon calculation for PbTiO3 with tetragonal structure in the output file i got negative frequencies and negative dielectric constant, can i know where i did worng.</span></div><div id="yui_3_16_0_1_1441949895620_3880" dir="ltr"><span id="yui_3_16_0_1_1441949895620_3888">Convergence has been achieved <br class="" id="yui_3_16_0_1_1441949895620_3890"><br class="" id="yui_3_16_0_1_1441949895620_3892"> Number of q in the star = 1<br class="" id="yui_3_16_0_1_1441949895620_3894"> List of q in the star:<br class="" id="yui_3_16_0_1_1441949895620_3896"> 1 0.000000000 0.000000000 0.000000000<br class="" id="yui_3_16_0_1_1441949895620_3898"><br class="" id="yui_3_16_0_1_1441949895620_3900"> Dielectric constant in cartesian axis <br class="" id="yui_3_16_0_1_1441949895620_3902"><br class="" id="yui_3_16_0_1_1441949895620_3904"> ( 53.479682169 -4.588399890 -12.973363015 )<br class="" id="yui_3_16_0_1_1441949895620_3906"> ( -4.588399085 40.178849877 4.029708708 )<br class="" id="yui_3_16_0_1_1441949895620_3908"> ( -12.973363359 4.029706013 59.207850004 )</span></div><div id="yui_3_16_0_1_1441949895620_3909" dir="ltr"><br><span id="yui_3_16_0_1_1441949895620_3888"></span></div><div id="yui_3_16_0_1_1441949895620_4159" dir="ltr"><span id="yui_3_16_0_1_1441949895620_3888">Diagonalizing the dynamical matrix<br class="" id="yui_3_16_0_1_1441949895620_4096"><br class="" id="yui_3_16_0_1_1441949895620_4098"> q = ( 0.000000000 0.000000000 0.000000000 ) <br class="" id="yui_3_16_0_1_1441949895620_4100"><br class="" id="yui_3_16_0_1_1441949895620_4102"> **************************************************************************<br class="" id="yui_3_16_0_1_1441949895620_4104"> freq ( 1) = -26.415709 [THz] = -881.133205 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4106"> freq ( 2) = -20.796909 [THz] = -693.710200 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4108"> freq ( 3) = -17.827704 [THz] = -594.668189 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4110"> freq ( 4) = -7.991439 [THz] = -266.565722 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4112"> freq ( 5) = 0.272538 [THz] = 9.090898 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4114"> freq ( 6) = 0.904088 [THz] = 30.157139 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4116"> freq ( 7) = 1.108034 [THz] = 36.960023 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4118"> freq ( 8) = 18.450705 [THz] = 615.449285 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4120"> freq ( 9) = 26.323046 [THz] = 878.042300 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4122"> freq ( 10) = 44.247850 [THz] = 1475.949412 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4124"> freq ( 11) = 57.065006 [THz] = 1903.483720 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4126"> freq ( 12) = 58.078593 [THz] = 1937.293337 [cm-1]<br class="" id="yui_3_16_0_1_1441949895620_4128"> **************************************************************************<br class="" id="yui_3_16_0_1_1441949895620_4130"><br class="" id="yui_3_16_0_1_1441949895620_4132"> Mode symmetry, C_1 (1) point group:<br class="" id="yui_3_16_0_1_1441949895620_4134"><br class="" id="yui_3_16_0_1_1441949895620_4136"> freq ( 1 - 1) = -881.1 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4138"> freq ( 2 - 2) = -693.7 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4140"> freq ( 3 - 3) = -594.7 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4142"> freq ( 4 - 4) = -266.6 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4144"> freq ( 5 - 5) = 9.1 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4146"> freq ( 6 - 6) = 30.2 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4148"> freq ( 7 - 7) = 37.0 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4150"> freq ( 8 - 8) = 615.4 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4152"> freq ( 9 - 9) = 878.0 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4154"> freq ( 10 - 10) = 1475.9 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4156"> freq ( 11 - 11) = 1903.5 [cm-1] --> A I+R<br class="" id="yui_3_16_0_1_1441949895620_4158"> freq ( 12 - 12) = 1937.3 [cm-1] --> A I+R</span></div><div id="yui_3_16_0_1_1441949895620_3191"> </div><div id="yui_3_16_0_1_1441949895620_3187" class="signature"><div id="yui_3_16_0_1_1441949895620_3190"><div id="yui_3_16_0_1_1441949895620_4440" dir="ltr"><font id="yui_3_16_0_1_1441949895620_3189" face="comic sans ms" color="#ff007f"><font id="yui_3_16_0_1_1441949895620_3228" color="#c00000">regards<br></font></font></div><div id="yui_3_16_0_1_1441949895620_4441"><font id="yui_3_16_0_1_1441949895620_3189" face="comic sans ms" color="#ff007f"><font id="yui_3_16_0_1_1441949895620_3228" color="#c00000">Chaitanya</font> <font id="yui_3_16_0_1_1441949895620_3188" color="#0000ff">Varma</font> <font id="yui_3_16_0_1_1441949895620_3393" color="#7f003f">M</font></font></div></div> <div id="yui_3_16_0_1_1441949895620_3186"><div id="yui_3_16_0_1_1441949895620_4442"> Assistant professor</div><div id="yui_3_16_0_1_1441949895620_4443">Dept of Physics</div><div id="yui_3_16_0_1_1441949895620_4444">GITAM University</div><div id="yui_3_16_0_1_1441949895620_4445">Visakhapatnam, India<br></div></div></div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Saturday, 5 September 2015 2:18 PM, dario rocca <roccad@gmail.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv3792332292"><div><div dir="ltr"><div><div><div><div>Dear Chaitanya<br clear="none"></div>As the error message says you cannot use "occupations=tetrahedra" with the phonon code since this approach is not implemented <br clear="none"></div>The only solution is to use a smearing instead<br clear="none"></div>Best regards,<br clear="none"></div>Dario<br clear="none"></div><div class="yiv3792332292gmail_extra"><br clear="none"><div class="yiv3792332292gmail_quote">On Sat, Sep 5, 2015 at 8:39 AM, chaitanya varma <span dir="ltr"><<a rel="nofollow" shape="rect" ymailto="mailto:chvar81@yahoo.co.in" target="_blank" href="mailto:chvar81@yahoo.co.in">chvar81@yahoo.co.in</a>></span> wrote:<br clear="none"><blockquote class="yiv3792332292gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="yiv3792332292yqt5586397963" id="yiv3792332292yqt51194"><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 clear="none"><span></span></div><div dir="ltr"><span><br clear="none"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none"> Error in routine phq_setup (1):<br clear="none"> phonon + tetrahedra not implemented<br clear="none"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none"><br clear="none"> stopping ...</span></div><div dir="ltr"><br clear="none"><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 rel="nofollow" shape="rect" target="_blank" href="http://scf.in/">scf.in</a> and phG.in/out files</span></div><div dir="ltr"><br clear="none"><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 clear="none"></font></font></div></div> <div> </div></div></div></div></div><br clear="none">_______________________________________________<br 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