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Hello</div>
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Generally, the reduced mass of the phonon modes is not very useful because it is implicitly included in the normalization of their displacements, and introducing it explicitly would only complicate things.</div>
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However, one definition of the reduced mass could be:</div>
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<br>
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<img id="image_0" style="width: 320px; height: 82px;" width="320" height="82" data-outlook-trace="F:1|T:1" src="cid:adf309ce-e8ba-4316-be5b-240a7f203c74"></div>
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Where k is the index running on all atoms, m_k is the mass, and u_k are the displacements of the mode. </div>
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<br>
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Here are some notes <a href="https://hackmd.io/@pietrodelugas/r1SykO511l" id="LPlnk300848" class="OWAAutoLink">
https://hackmd.io/@pietrodelugas/r1SykO511l</a></div>
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Pietro</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Andrii Shyichuk via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Saturday, October 12, 2024 01:21<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Reduced mass?</font>
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<div class="x_PlainText">Dear Users,<br>
<br>
How do I get the reduced mass of a vibrational (phonon) mode from (I <br>
guess) PH.X?<br>
<br>
I assume it must be calculated somewhere, but it is not printed. It is <br>
not mentioned in the PH manual (searched for "mass") and it looks like <br>
nobody asked it here (searched for "reduced mass").<br>
<br>
Thank you.<br>
<br>
Best regards.<br>
<br>
dr Andrii Shyichuk, Faculty of Chemistry, University of Wrocław<br>
<br>
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<p><strong><span style="color:#999; font-size:17px"><br>
</span></strong></p>
<p><strong><span style="color:#999; font-size:17px">dr Andrii Shyichuk</span></strong><span style="color:#999; font-size:11px"><br>
ADIUNKT<br>
Zakład Chemii Nieorganicznej, Wydział Chemii<br>
<br>
</span><span style="font-size:14px; color:#999"><b>Uniwersytet Wrocławski</b><br>
ul. F. Joliot-Curie 14<br>
50-383 Wrocław<br>
tel. +48 71 375 72 65</span></p>
<p><a href="https://uni.wroc.pl" title=""><img id="x_0.6m8xscwyq8s" border="0" data-outlook-trace="F:1|T:1" src="cid:2022_02_uwr_arqus_pocitedostopki_bdb4c7bb-1172-4107-90f8-1b2742af358e.png"></a><a href="https://uwr.edu.pl/inicjatywa-doskonalosci-uczelnia-badawcza/" title=""><img id="x_0.nmarr8syhb9" border="0" style="font-size:1rem" data-outlook-trace="F:1|T:1" src="cid:2022_02_uwr_arqus_pocitedostopki3_e5829564-9e6b-4628-ac3b-6e1d97627e4b.png"></a><img id="x_0.7ub9tblud3r" border="0" style="font-size:1rem" data-outlook-trace="F:1|T:1" src="cid:2022_02_uwr_arqus_pocitedostopki4_89c9e33b-31a4-4974-a07d-b817a789344c.png"></p>
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dystrybuować ani też w żaden inny sposób udostępniać lub wykorzystywać. O błędnym zaadresowaniu wiadomości proszę niezwłocznie poinformować nadawcę i usunąć wiadomość.</span><br>
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