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Dear Piotr </div>
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It is just a normalized 3Xnat vector --normalized such that the sum of the squared moduli of all displacements yields one. They give you the relative amplitudes and phases of the atomic displacements in that mode. The net amplitude would depend on the energy
stored in that mode and its reduced mass. </div>
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Hope it helps </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>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Piotr Szkudlarek <p.szkudlarek@cent.uw.edu.pl><br>
<b>Inviato:</b> mercoledì 25 gennaio 2023 13:22<br>
<b>A:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Oggetto:</b> Re: [QE-users] R: Reading displacements from the matdyn.modes file</font>
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<div dir="ltr">Dear Pietro,
<div>Thank you very much for your answer. I have another question: are those numbers in Angstrom or what units?</div>
<div>Regards,</div>
<div>Piotr Szkudlarek</div>
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<div dir="ltr" class="x_gmail_attr">pon., 23 sty 2023 o 11:28 Pietro Davide Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> napisał(a):<br>
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<div><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">Hello Piotr </span></div>
<div><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">The displacements' components are complex numbers; thus, six floats. </span></div>
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Pietro </div>
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<div id="x_m_-2487008218803277488divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Da:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
per conto di Piotr Szkudlarek <<a href="mailto:p.szkudlarek@cent.uw.edu.pl" target="_blank">p.szkudlarek@cent.uw.edu.pl</a>><br>
<b>Inviato:</b> lunedì 23 gennaio 2023 10:55<br>
<b>A:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Oggetto:</b> [QE-users] Reading displacements from the matdyn.modes file</font>
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<div dir="ltr">Dear QE community,
<div>I would like to ask what is the meaning of 6 floats in matdyn.modes file. I can imagine that 3 of them show the coordinates of the displacements, but what are the other three? Also, which of them are the ones telling about the coordinates of the displacement?</div>
<div>Best,</div>
<div>Piotr Szkudlarek,</div>
<div>University of Warsaw</div>
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