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<div class="moz-cite-prefix">Hello,</div>
<div class="moz-cite-prefix">Raman in metals is tricky. Also, the
Raman laser resonates with the electrons, which means that you
most likely should do it frequency-dependent. The best way to
compute, in my opinion, is to compute the frequency-dependent
dieletric tensor with epsil.x (requires a lot of empty bands to
converge) and do its numerical derivative by finite differences
along the phonon mode displacements (which you can get from
matdyn, or just from the dynamical matrix file). </div>
<div class="moz-cite-prefix">It is not very expensive, since no
supercell is required. Do not forget to ask the experimentalist
what is the energy of their laser.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">hth</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 10/2/25 20:45, sdipak wrote:<br>
</div>
<blockquote type="cite"
cite="mid:2242615c5cd3491c254a2c97afdf9fbf@iitk.ac.in">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<p>Dear all,</p>
<p>I’m currently working on Raman spectra calculations for a
magnetic insulating material. Specifically, I’m using
norm-conserving pseudopotentials and nspin=2 to capture the
magnetic ground state. However, when I tried to do the ph.x
calculation with lraman=.true., it throws the following error.</p>
<p>%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine phq_readin (1):<br>
no elec. field with metals<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p>Can someone recommend the workflows or strategy for Raman
calculations in magnetic insulators? </p>
<div id="signature">
<div class="pre"
style="margin: 0; padding: 0; font-family: monospace">--<br>
Thanks & Regards, <br>
Dipak Sahu<br>
PhD Scholar, Dept. of Physics<br>
Indian Institute of Technology Kanpur<br>
<br>
Contact: +91 7750055302<br>
Alternate email: <a href="mailto:sdipak3197@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">sdipak3197@gmail.com</a></div>
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
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