<div dir="ltr"><div class="gmail_default" style="font-family:'trebuchet ms',sans-serif">Dear Yin,</div><div class="gmail_default" style="font-family:'trebuchet ms',sans-serif"><br></div><div class="gmail_default" style="font-family:'trebuchet ms',sans-serif">Go down this file until you see something like:</div><div class="gmail_default" style="font-family:'trebuchet ms',sans-serif"><br></div><div class="gmail_default" style=""><span style="font-family:'trebuchet ms',sans-serif"> </span><font face="trebuchet ms, sans-serif"> Diagonalizing the dynamical matrix</font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"> q = ( 0.000000000 0.000000000 0.000000000 )</font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"> **************************************************************************</font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"> omega( 1) = -2.312626 [THz] = -77.140906 [cm-1]</font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"> ( -0.011802 0.000000 -0.026186 0.000000 0.140174 0.000000 )</font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"> ( 0.012060 0.000000 -0.043731 0.000000 0.139686 0.000000 )</font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"> ( 0.053284 0.000000 -0.004289 0.000000 0.016763 0.000000 )</font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font face="trebuchet ms, sans-serif">There you get the displacement for each atom for each mode. I believe the same information can also be found in the file </font><span style="font-family:'trebuchet ms',sans-serif">"dynmat.mold".</span></div><div class="gmail_default" style=""><span style="font-family:'trebuchet ms',sans-serif"><br></span></div><div class="gmail_default" style=""><span style="font-family:'trebuchet ms',sans-serif">Hope this helps.</span></div><div><br></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr">===================<br>Dr. Xiaochuan Ge (Giovanni)<div>Center for Functional Nanomaterials<br><div>Brookhaven national laboratory </div><div>===================</div></div></div></div></div>
<br><div class="gmail_quote">On 29 October 2015 at 09:44, <a href="mailto:liyincumt@gmail.com">liyincumt@gmail.com</a> <span dir="ltr"><<a href="mailto:liyincumt@gmail.com" target="_blank">liyincumt@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>
<div><span></span>Dear all,</div><div><br></div><div>I am a beginner in Quantum Espresso. After phonon calculation, I am trying to <span style="font-family:'';line-height:1.5;background-color:window">find the displacement vector for each atom in the dynamic matrix file. I found that for every vibrational mode, there are 3*6 array of data for describing atoms. What do these number mean? Is there any displacement vector inside those numbers?</span></div><div><br></div><div>Thanks a lot for your kind help!</div><div><br></div><div><span>Part of my dynamic matrix file:</span></div><div><span><br></span></div><div><span> Dynamical Matrix in cartesian axes<br><br> q = ( 0.000000000 0.000000000 0.000000000 ) <br><br> 1 1<br> 1.07466683 0.00000000 -0.16730182 0.00000000 -0.04926243 0.00000000<br> -0.16730182 0.00000000 1.10179265 0.00000000 -0.05542029 0.00000000<br> -0.04926243 0.00000000 -0.05542029 0.00000000 1.20700817 0.00000000<br> 1 2<br> -0.37755139 0.00000000 0.17915431 0.00000000 -0.20095726 0.00000000<br> 0.17868283 0.00000000 -0.23320405 0.00000000 0.13215058 0.00000000<br> -0.20230280 0.00000000 0.13321771 0.00000000 -0.26289563 0.00000000</span></div><div><span><br></span></div><div><span><br></span></div><div><span>Best Regards,</span></div><div><span>Yin</span></div><hr style="width:210px;min-height:1px" color="#b5c4df" size="1" align="left">
<div><span><div style="margin:10px;font-family:verdana;font-size:15px"><span style="color:rgb(0,0,0);background-color:rgba(0,0,0,0)">Dr. Yin Li <br>Department of Biophysics,Medical School, University of Pecs,<br>No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>Phone: <a href="tel:%2B36-72-535271" value="+3672535271" target="_blank">+36-72-535271</a>/36271</span></div></span></div>
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