By relaxing structure, do you mean internal structure or the crystal structure or both?<br><br>Yundi<br><br><div class="gmail_quote">2011/8/31 Евгения Каблиман <span dir="ltr"><<a href="mailto:evgeniya@theochem.tuwien.ac.at">evgeniya@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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"><div class="im">2011/8/31 Yundi Quan <span dir="ltr"><<a href="mailto:quanyundi@gmail.com" target="_blank">quanyundi@gmail.com</a>></span><br>
</div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im">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><font color="#888888"><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>
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