Hi, Tom
Here is an example for phonons at Gamma
phonons at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='sym',
alpha_mix=0.1,
fildyn='phG.dyn',
amass(3)=107.8682,
amass(1)=15.999,
amass(2)=1.0079,
outdir='./'
nat_todo=5,
/
0.0 0.0 0.0
1 2 3 4 5
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: [email protected], [email protected], [email protected]
Homepage: https://www.researchgate.net/profile/Jibiao_Li
------------------ Original ------------------
From: "thorgalg"<[email protected]>;
Date: Sat, Oct 19, 2019 11:25 PM
To: "Quantum ESPRESSO users Forum"<[email protected]>;
Subject: Re: [QE-users] zero-point energy (ZPE) correction
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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