* 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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