Correction phonon dispersion of the low-dimensional material with the Born-Huang invariance conditions #8
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In order to correct the long-wavelength bending modes in phonon dispersion of the low-dimensional material, we can apply the Born-Huang invariance conditions as follows (only available from Quantum ESPRESSO version >= 7.2):
q2r.in
, addwrite_lr = .true.
to write long-range force constants into the output file when runningq2r.x
matdyn.in
, setasr = 'all'
, and addread_lr = .true.
Ref: npj Comput Mater 8, 236 (2022)
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