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

[Jibiao Li]

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: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
 



 




------------------ Original ------------------
From: "thorgalg"<thorgalg at poczta.onet.pl>;
Date: Sat, Oct 19, 2019 11:25 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;

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 <weitzner1 at llnl.gov> 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 <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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