Dear professor Marzari and Changpeng, Thanks for the valuable information.
I will have a look at these options. Regards ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Changpeng Lin via users <users@lists.quantum-espresso.org> Sent: Wednesday, October 25, 2023 1:25 PM To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Born Huang and Huang invariance conditions Yes, it’s implemented in matdyn, as the Invariance conditions are made on real-space force constants. For q2r, there is a related tag “write_lr” due to this implementation, to deal with the subtlety of long-range interactions in polar solids. One can find an example input in QE test suite for 2D phonon calculations with those corrections: https://gitlab.com/QEF/q-e/-/tree/develop/test-suite/ph_2d Best, Changpeng ---- Replied Message ---- >From Nicola Marzari<nicola.marz...@epfl.ch> <mailto:nicola.marz...@epfl.ch> Date 10/25/2023 17:02 To <users@lists.quantum-espresso.org> , <mailto:users@lists.quantum-espresso.org>Changpeng Lin<changpeng....@epfl.ch> <mailto:changpeng....@epfl.ch> Subject Re: [QE-users] Born Huang and Huang invariance conditions Thanks - thhis is the paper: https://www.nature.com/articles/s41524-022-00920-6 and in the matdyn (https://www.quantum-espresso.org/Doc/INPUT_MATDYN.html) this is the option 'all'. Not sure about q2r - should be there as well, but I do not see it - but maybe I'm missing something? nicola On 25/10/2023 16:44, Elio Physics wrote: Dear all, There have been several papers discussing the use of the so-called Born-Huang and Huang invariance conditions to soothe the possible negative frequencies that may arise in the long wavelength limit (q->0, near the G point) in the phonon dispersion of 2D and 1D material. Is there a specific flag in the ph.x input file that needs to be turned on to incorporate such corrections? Regards Elie Moujaes Adjunct professor level 4 Federal University of Rondonia Brazil _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ 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 -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials Simulations, Paul Scherrer Institut Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ 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
