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<p>Dear Wei <br>
</p>
<p>LO modes should be computed along the direction of the dipoles of
InfraRed (IR) active modes. <br>
</p>
<p>Anatase is tetragonal, mode dipoles can be either parallel to the
axial direction or perpendicular to that, in this latter case the
relative mode has to be doubly degenerate, and thus any direction
perpendicular to the axis is OK. <br>
</p>
<p>The only important thing is the direction, the module of the q
vector has no influence on the result. <br>
</p>
<p>greetings Pietro<br>
</p>
<p> <br>
</p>
<div class="moz-cite-prefix">On 25/12/2016 16:24, Wei Li wrote:<br>
</div>
<blockquote
cite="mid:CAK1xNotjFCJOE006ijLGAu1NZ+ux7zmQ=7kbYARHg4Qu5Zs2Sw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small">Dear Stefano de Gironcoli,</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small"><br>
</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small">Thanks for your words.</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small"><br>
</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small">Regarding the anatase bulk
tio2, which direction should I choose to propagate? And also
how large the q(i) is?</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small"><br>
</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small">thanks, Merry Christmas!</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small"><br>
</div>
<div class="gmail_default" style="font-family:trebuchet
ms,sans-serif;font-size:small">Wei </div>
<div><br>
</div>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr"><font face="trebuchet ms, sans-serif"><b><font
style="background-color:rgb(255,255,255)"
color="#000000" size="2">Wei Li</font></b><br>
PhD student</font></div>
<div dir="ltr"><font face="trebuchet ms, sans-serif">State
Key Lab of Theoretical & Computational Chemistry<br>
Institute of Theoretical Chemistry<br>
Jilin University<br>
Changchun, 130023<br>
P.R. China<br>
</font>
<div><font face="trebuchet ms, sans-serif">Email: <a
moz-do-not-send="true"
href="mailto:liwei0099@gmail.com" target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:liwei0099@gmail.com">liwei0099@gmail.com</a></a></font></div>
</div>
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<br>
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