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"
<[email protected]>;
Date: Mon, Apr 28, 2025 06:09 PM
To: "users"<[email protected]>;" "<[email protected]>;
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 <[email protected]> on behalf of
308481662 via users <[email protected]>
Sent: Monday, April 28, 2025 11:14
To: users <[email protected]>
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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