[QE-users] Electron-phonon with Hubbard U is not supported

[Iurii TIMROV]

Electron-phonon with Hubbard U is implemented but not (thoroughly) tested, this is why it is disabled. You can try to comment out the call to "errore" that stops the code and try to proceed, but please check carefully whether what you obtain makes sense and try to benchmark this somehow if possible. Also, use the latest version of QE, i.e. v6.8.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of 526587466 via users <users at lists.quantum-espresso.org>
Sent: Friday, July 30, 2021 9:29:06 AM
To: QEforum
Subject: [QE-users] Electron-phonon with Hubbard U is not supported

Dear Sir,

When performing the electron-phonon coupling calculations by the GGA+U methods, it prints the error "Electron-phonon with Hubbard U is not supported".  So,  the QE6.6 does not support the DFT+U calculations for the electron-phonon coupling calculations, right?

Thanks.

Best regards,

Roc

HTU
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