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
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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)
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