Re: [QE-users] Electron-phonon with Hubbard U is not supported
Dear Dr. Grant, Thank you for the references! We are pleased that you find our recent paper on arXiv about e-ph+U in CoO interesting! These advanced studies were possible thanks to the development of DFPT+U by Andrea Floris, Matteo Cococcioni, and coworkers (PRB 84, 161102(R) (2011) and PRB 101, 064305 (2020)). Let us stay in touch for further discussions about e-ph+U based on DFPT+U. Best regards, 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 From: W2AGZ Sent: Saturday, July 31, 2021 7:06:52 AM To: Iurii TIMROV; 'Quantum ESPRESSO users Forum' Subject: RE: [QE-users] Electron-phonon with Hubbard U is not supported 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<http://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&%20Technology/W2AGZ/06%20(2008)%20Electronic%20Properties%20of%20Cubic%20Rocksalt%20CuO,%20IOP-CS%20129,%20012042%20(2008).pdf . Overall summaries can be found at http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/11%20(2017)%20Superconducting%20Flucturations%20in%20One-dimensional%20Quasi-periodic%20%20Metallic%20Chains,%20(6-30-2017%20Submitted)%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 w2...@w2agz.com<mailto: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 From: users on behalf of 526587466 via users 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
Re: [QE-users] Electron-phonon with Hubbard U is not supported
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 on behalf of 526587466 via users 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
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 From: users on behalf of 526587466 via users 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
Re: [QE-users] Electron-phonon with Hubbard U is not supported
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 From: users on behalf of 526587466 via users 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
[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,RocHTU ___ 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
