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<p>yes, at the end of the calculation you have something like:</p>
<p><span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;"> freq ( 1
- 2) = 15.1 [cm-1] --> E_u L_3' I
</span><br>
freq ( 3 - 3) = 17.4 [cm-1] --> A_2u L_2'
I
<br>
freq ( 4 - 5) = 43.6 [cm-1] --> E_g L_3
R
<br>
freq ( 6 - 6) = 76.0 [cm-1] --> A_1g L_1
R
<br>
freq ( 7 - 8) = 88.0 [cm-1] --> E_u L_3'
I
<br>
freq ( 9 - 10) = 133.7 [cm-1] --> E_u L_3'
I
<br>
freq ( 11 - 12) = 140.9 [cm-1] --> E_g L_3
R
<br>
freq ( 13 - 13) = 145.3 [cm-1] --> A_2u L_2'
I
<br>
freq ( 14 - 14) = 166.4 [cm-1] --> A_2u L_2'
I
<br>
freq ( 15 - 15) = 179.9 [cm-1] --> A_1g L_1
R<br>
</span><br>
</p>
<p>Where the letter <font face="monospace">I</font> or <font
face="monospace">R</font> indicate Infrared or Raman active (you
can also have <font face="monospace">I+R</font>)<br>
</p>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 12/8/22 13:20, V Sanger via users
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_1D5529202C4D2692552FE59252C8B6D7AF05@qq.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div>so I should just turn off the lraman option in ph.in and get
the vibration modes at gamma point, and the ph.out would tell me
if they are Raman active, right?</div>
<div style="position: relative;">
<div><br>
</div>
<div><br>
</div>
<div style="font-size: 12px;font-family: Arial
Narrow;padding:2px 0 2px 0;">------------------ 原始邮件 ------------------</div>
<div style="font-size: 12px;background:#efefef;padding:8px;">
<div><b>发件人:</b> "Quantum ESPRESSO users Forum"
<a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr"><lorenzo.paulatto@cnrs.fr></a>;</div>
<div><b>发送时间:</b> 2022年12月8日(星期四) 晚上8:13</div>
<div><b>收件人:</b> "users"<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a>;<wbr></div>
<div><b>主题:</b> Re: [QE-users] error in raman spectrum
calculation with SOC</div>
</div>
<div><br>
</div>
<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">
<div>
<div style=" ; ; ;; ">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=" ; ; ;; "><br>
</div>
<div style=" ; ; ;; ">
<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>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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<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/%7Epaulatto/"
class="moz-txt-link-freetext" moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
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<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</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>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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