[QE-users] Born Huang and Huang invariance conditions

[Nicola Marzari]

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
> 
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-- 
----------------------------------------------------------------------
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