Fisrt you have to relax your structure until you have no forces on all your atoms. Then you create the displacements and perform scf calculations without minimization.<br><br><div class="gmail_quote">2011/8/31 Yundi Quan <span dir="ltr"><<a href="mailto:quanyundi@gmail.com">quanyundi@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi, When doing phonon calculation, do I have to do structure minimization first?<div><br></div><font color="#888888"><div>
Yundi</div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Evgeniya Kabliman.<br>Insitute of Materials Chemistry Vienna University of Technology<br>Getreidemarkt 9/165-TC, A-1060 Vienna, Austria<br>Tel: +43 1 58801 15674 Fax: +43 1 58801 15698<br>
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