[QE-users] [SPAM] Re: Electron-phonon coulpiong with Hubbard U

[308481662]

Thanks for your help.
I have tried the method you mentioned, but there are still issues. I also comment out other lines in the phq_readin.f90(lines 767-768 in v7.4).
     !IF (elph) CALL errore("phq_readin", &      !     " Electron-phonon with Hubbard U is not supported",1)
Then the program seems to be running correctly.I want to know if what I did was correct.
Thanks again.





------------------ Original ------------------
From:                                                                                                                        "Timrov Iurii"                                                                                    <iurii.timrov at psi.ch>;
Date: Mon, Apr 28, 2025 06:09 PM
To: "users"<users at lists.quantum-espresso.org>;" "<308481662 at qq.com>;

Subject: Re: [QE-users] [SPAM] Electron-phonon coulpiong with Hubbard U



  
 In the latest version of QE, Can I calculate Electron-phonon coulpiong with Hubbard U?
 
  
 
  Yes, you can try that with the native e-ph+U code implemented in QE. But you need to comment out the lines in the phq_readin.f90 routine that disable this feature (lines 778-779 in v7.4). This implementation has not been tested extensively, that's why it is  still disabled by default. 
  
 
  e-ph+U can be also computed using the PERTURBO code:   https://perturbo-code.github.io/
  Here are a couple of representative papers: 
  https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.126404
  https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.7.L012073
  
 
  Greetings,
  Iurii
  
 
   ----------------------------------------------------------
  Dr. Iurii TIMROV
  Tenure-track scientist
  Laboratory for Materials Simulations (LMS)
  Paul Scherrer Institut (PSI)
  CH-5232 Villigen, Switzerland
  +41 56 310 62 14
  https://www.psi.ch/en/lms/people/iurii-timrov
 
 
 
 From: users <users-bounces at lists.quantum-espresso.org> on behalf of 308481662 via users <users at lists.quantum-espresso.org>
 Sent: Monday, April 28, 2025 11:14
 To: users <users at lists.quantum-espresso.org>
 Subject: [QE-users] [SPAM] Electron-phonon coulpiong with Hubbard U  
 
 Dear QE community: In the latest version of QE, Can I calculate Electron-phonon coulpiong with Hubbard U?
 Thanks for your help.
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