[QE-users] zero-point energy (ZPE) correction

[Weitzner, Stephen Eric]

Hi Tom,

This can be done using the phonon code. Take a look at the documentation for the ph.x code (https://www.quantum-espresso.org/Doc/INPUT_PH.html#idm292). 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 (https://atztogo.github.io/phonopy/reference.html).

Hope that helps.
Steve

--
Stephen Weitzner, PhD
Postdoctoral Research Scientist
Quantum Simulations Group
Lawrence Livermore National Laboratory


From: users <users-bounces at lists.quantum-espresso.org> on behalf of thorgalg <thorgalg at poczta.onet.pl>
Reply-To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Date: Friday, October 18, 2019 at 7:03 AM
To: "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
Subject: [QE-users] zero-point energy (ZPE) correction

Dear All


I'm going to simulate a catalytic process including transition state calculations.
Furthermore, I want to calculate the zero-point energy (ZPE) correction to get the
Gibbs free energy. Therefore, I would like to ask you how to calculate vibrational
modes only for the adsorbate using the QE packages?

Best,
Tom
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