<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Do you mean the displacement modes in DFPT, as:<br> <span style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"></span><i><span style="color: rgb(255, 0, 0);"> Atomic displacements:</span><br><span style="color: rgb(255, 0, 0);"> "There are", i3, "irreducible representations"</span></i></span><br>May the code<i style="color: rgb(0, 0, 255);"> mode_group.f90</i> be able to give you some idea~<br><br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science & Engineering Department,<br>Seoul National University, South Korea<br>
</div><div id="divNeteaseMailCard"></div><br>At 2012-01-13 00:20:57,"Caloma Trumica" <spmmal@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);">Hi Professor,<br><br>Can you comment on this thread. <br><br>Question again, how to induce the perturbation in PWSCF?<br><br>Many Thanks.<br><br><div class="gmail_quote">On Thu, Jan 12, 2012 at 10:06 AM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:Lorenzo.Paulatto@impmc.upmc.fr">Lorenzo.Paulatto@impmc.upmc.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">On Thu, 12 Jan 2012 15:47:06 +0100, Caloma Trumica <<a href="mailto:spmmal@gmail.com">spmmal@gmail.com</a>><br>
wrote:<br>
<div class="im">> Isn't it either by atomic displacement or electric field?<br>
<br>
</div>It's done by density functional perturbation theory (DFPT). If you have<br>
never heard it before, you can start with these slides by Stefano baroni<br>
(<a href="http://stefano.baroni.me/presentations_files/lecture-ictp-Jan2011.pdf" target="_blank">http://stefano.baroni.me/presentations_files/lecture-ictp-Jan2011.pdf</a>)<br>
and/or from chapter 19.3 in R.M. Martin's book (Electronic Structure,<br>
2004) and follow the references to go in depth.<br>
<br>
bests<br>
<span class="HOEnZb"><font color="#888888"><br>
--<br>
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6<br>
phone: <a href="tel:%2B33%20%280%291%2044275%20084" value="+33144275084">+33 (0)1 44275 084</a> / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05<br>
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