Dear Iurii, Paul Grant here. Not sure if we've met during my many planetary travels over my long careers at IBM and EPRI. Please go to www.w2agz.com . I was taught "molecular structure computational methods" by two of its pioneers Frank Herman and Enrico Clementi while I was at IBM. When I became a manager, I hired John Hubbard into my group (John and I filed two "trade secrets" which I'm not allowed to disclose yet!).
To the point, I enjoyed reading your arxiv paper. I'm one of the "founders" of the structure of the copper oxide perovskites which IBM internationally patented back in April, 1987. I immediately began calculations of the electron-phonon pair coupling which I continued for two decades, especially using Quantum-Espresso, in the hope of being able to predict magnon-spin pairing in the CuO perovskites. However, as you point out QE to date cannot accommodate spin and lattice interactions at the same time to incorporate into a BCS model. The best I've been able to do was published in 2008 here http://w2agz.com/Publications/Science%20 <http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/06%20(2008)%20 Electronic%20Properties%20of%20Cubic%20Rocksalt%20CuO,%20IOP-CS%20129,%20012 042%20(2008).pdf> &%20Technology/W2AGZ/06%20(2008)%20Electronic%20Properties%20of%20Cubic%20Ro cksalt%20CuO,%20IOP-CS%20129,%20012042%20(2008).pdf . Overall summaries can be found at http://w2agz.com/Publications/Science%20 <http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/11%20(2017)%20 Superconducting%20Flucturations%20in%20One-dimensional%20Quasi-periodic%20%2 0Metallic%20Chains,%20(6-30-2017%20Submitted)%20QSMF-S-17-00033.pdf> &%20Technology/W2AGZ/11%20(2017)%20Superconducting%20Flucturations%20in%20On e-dimensional%20Quasi-periodic%20%20Metallic%20Chains,%20(6-30-2017%20Submit ted)%20QSMF-S-17-00033.pdf and the article following by Gulian, et al. https://doi.org/10.1007/40509-017-0125-y . Best and Keep in Touch, Paul Michael Grant, PhD Physicist and Science Writer Senior Life Fellow, American Physical Society Fellow, Institute of Physics, United Kingdom Senior Member, IEEE Member, MRS (1977-Present) APS Distinguished Lecturer on Applications of Physics (2014-15) Staff Associate, Jet Propulsion Laboratory, NASA (2011-18) Visiting Scholar, Applied Physics, Stanford (2005-2008) EPRI Science Fellow (Retired) IBM Research Staff Member/Manager Emeritus Principal, W2AGZ Technologies <mailto:w2...@w2agz.com> w2...@w2agz.com <http://www.w2agz.com/> http://www.w2agz.com From: users [mailto:users-boun...@lists.quantum-espresso.org] On Behalf Of Iurii TIMROV via users Sent: Friday, July 30, 2021 12:49 AM To: 526587466; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Electron-phonon with Hubbard U is not supported Also, have a look at this paper: https://arxiv.org/pdf/2102.06840.pdf 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> http://people.epfl.ch/265334 _____ From: users <users-boun...@lists.quantum-espresso.org> on behalf of 526587466 via users <users@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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users