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<p>Dear V(?),</p>
<p>you can compute vibrational frequency, ad ph.x will also
determine if they are Raman active by symmetry. But you cannot
compute the effective Raman cross-section. Or the anharmonic Raman
spectra weight, but that's anotehr story.</p>
<p><br>
</p>
<p>hth</p>
<p> <br>
</p>
<div class="moz-cite-prefix">On 12/8/22 12:21, V Sanger via users
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_7A76DD6F50A92B4C5BC684D52DA58EF2D205@qq.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";">I'm trying to calculate raman
spectrum with SOC. I used a norm-conserving fully relativistic
psedopotential then the ph.out reported error. Does it mean
that qe does not support raman calculation with SOC? If so, is
there any other way to calculate it?</div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><br>
</div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";">
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine phq_readin (1):</div>
<div> lraman, elop, and noncolin not programmed</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> stopping ...</div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
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