Dear All, thank you for the help. I tried to find an example how to calculate the vibrational modes of the adsorbate using the ph.x code but I didn't. Does anyone give me a link to such calculations? Best, Tom W dniu 2019-10-18 18:02:19 użytkownik Weitzner, Stephen Eric <[email protected]> napisał: 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 <[email protected]> on behalf of thorgalg <[email protected]> Reply-To: Quantum ESPRESSO users Forum <[email protected]> Date: Friday, October 18, 2019 at 7:03 AM To: "[email protected]" <[email protected]> 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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