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<p class="MsoNormal">Hi Tom,<o:p></o:p></p>
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<p class="MsoNormal">This can be done using the phonon code. Take a look at the documentation for the ph.x code (<a href="https://www.quantum-espresso.org/Doc/INPUT_PH.html#idm292">https://www.quantum-espresso.org/Doc/INPUT_PH.html#idm292</a>). This will explain
not only how to compute phonons / vibrational modes, but also how to restrict the calculation to deal only with adsorbates on surfaces. From there, you can follow one of the numerous tutorials available online for how to use the phonon code and its associated
tools to diagonalize the dynamical matrix to obtain the vibrational modes of the adsorbate. Alternatively, you can use a finite displacement method. For this you could write a simple code yourself in python or use an existing tool such as phonopy (<a href="https://atztogo.github.io/phonopy/reference.html">https://atztogo.github.io/phonopy/reference.html</a>).
<o:p></o:p></p>
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<p class="MsoNormal">Hope that helps.<o:p></o:p></p>
<p class="MsoNormal">Steve<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal">Stephen Weitzner, PhD<o:p></o:p></p>
<p class="MsoNormal">Postdoctoral Research Scientist<o:p></o:p></p>
<p class="MsoNormal">Quantum Simulations Group<o:p></o:p></p>
<p class="MsoNormal">Lawrence Livermore National Laboratory<o:p></o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">users <users-bounces@lists.quantum-espresso.org> on behalf of thorgalg <thorgalg@poczta.onet.pl><br>
<b>Reply-To: </b>Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Date: </b>Friday, October 18, 2019 at 7:03 AM<br>
<b>To: </b>"users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org><br>
<b>Subject: </b>[QE-users] zero-point energy (ZPE) correction<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:13.5pt;font-family:"Arial",sans-serif">Dear All</span><br>
<span style="font-size:13.5pt;font-family:"Arial",sans-serif"> </span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:13.5pt;font-family:"Arial",sans-serif"> </span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:13.5pt;font-family:"Arial",sans-serif">I'm going to simulate a catalytic process including transition state calculations.</span><br>
<span style="font-size:13.5pt;font-family:"Arial",sans-serif">Furthermore, I want to calculate the zero-point energy (ZPE) correction to get the
</span><br>
<span style="font-size:13.5pt;font-family:"Arial",sans-serif">Gibbs free energy. Therefore, I would like to ask you how to calculate vibrational
</span><br>
<span style="font-size:13.5pt;font-family:"Arial",sans-serif">modes only for the adsorbate using the QE packages?</span><br>
<span style="font-size:13.5pt;font-family:"Arial",sans-serif"> </span><br>
<span style="font-size:13.5pt;font-family:"Arial",sans-serif">Best,</span><br>
<span style="font-size:13.5pt;font-family:"Arial",sans-serif">Tom</span><o:p></o:p></p>
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