<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear YC Cheng,<div><br></div><div>I am afraid it will take a bit longer to you to understand how to calculate infrared and Raman intensities, than just reading the QE users' manual. Please, make sure you undrestand first how IR and Raman intensities are given in terms of the Born effective charges and derivatives of the polarizability tensor, respectively. This information is NOT contained in the dynamical matrix. Any standard advanced texbook on lattice dynamics would do. You may want to browse for references in our RMP paper first: see: S. Baroni et al. Rev. Mod. Phys. 73, 515 (2001).</div><div><br></div><div>Hope this helps</div><div>Stefano Baroni</div><div><br><div><html>On Apr 10, 2008, at 4:00 PM, 程迎春 wrote:</html><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear PWscf users:</div> <div> I am trying to test the IR and Raman properties of silicon. I followed the instruction of the user's manual(scf, phonon at gamma, dynmat.x) and got diagonalizing the dynamical matrix. I am shame that I can't understand the dynamical matrix. The matrix is list as follows:</div> <div>=================================================================================================================================</div> <div> q = 0.0000 0.0000 0.0000<br> **************************************************************************<br> omega( 1) = 0.000000 [THz] = 0.000005 [cm-1]<br> ( 0.000000 0.000000 -0.707107 0.000000 0.000000 0.000000 )<br> ( 0.000000 0.000000 -0.707107 0.000000 0.000000 0.000000 )<br> omega( 2) = 0.000000 [THz] = 0.000005 [cm-1]<br> ( -0.707107 0.000000 0.000000 0.000000 0.000000 0.000000 )<br> ( -0.707107 0.000000 0.000000 0.000000 0.000000 0.000000 )<br> omega( 3) = 0.000000 [THz] = 0.000005 [cm-1]<br> ( 0.000000 0.000000 0.000000 0.000000 -0.707107 0.000000 )<br> ( 0.000000 0.000000 0.000000 0.000000 -0.707107 0.000000 )<br> omega( 4) = 15.294056 [THz] = 510.158172 [cm-1]<br> ( 0.000000 0.000000 0.707107 0.000000 0.000000 0.000000 )<br> ( 0.000000 0.000000 -0.707107 0.000000 0.000000 0.000000 )<br> omega( 5) = 15.294056 [THz] = 510.158172 [cm-1]<br> ( 0.000000 0.000000 0.000000 0.000000 -0.707107 0.000000 )<br> ( 0.000000 0.000000 0.000000 0.000000 0.707107 0.000000 )<br> omega( 6) = 15.294056 [THz] = 510.158172 [cm-1]<br> ( -0.707107 0.000000 0.000000 0.000000 0.000000 0.000000 )<br> ( 0.707107 0.000000 0.000000 0.000000 0.000000 0.000000 )<br> **************************************************************************<br>==================================================================================================================================</div> <div>How can I get the IR and Raman mode and the intensity?</div> <div>Thanks in advance!</div> <div> Best regards.<br clear="all"><br>-- <br>Y. C. Cheng<br>Department of Phyics<br>Nanjing University<br>Nanjing 210093<br>P. R. China<br>Tel: 86-25-83592907<br> Email: <a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a> </div> _______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>