<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><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"                                                                                    <lorenzo.paulatto@cnrs.fr>;</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"<users@lists.quantum-espresso.org>;<wbr></div><div></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>
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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>
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