It could be a problem in the conversion script, I only tested it on the
examples that I used it for. If you send me the data required to
reproduce your calculation I can have a look
cheers
On 11/1/19 5:36 AM, Hao Gao wrote:
Dear all,
l am working on calculating anharmonic superconducting Tc. I have
obtained anharmonic 2nd-order IFCs in phonopy's format. Then I use
import_phonopy_qe.py in d3q to convert phonopy's IFC to QE format and
phonon dispersions can be calculated by matdyn.x in QE. For 2x2x2
supercell, the dispersions calculated by phonopy and matdyn.x are same.
However, for 3x3x3 supercell, there are lager imaginary modes after
matdyn.x's interpolation while the phononpy's results are OK. How to
solve the issue?
I have attached the phonon dispersions.
Sincerely,
Hao Gao
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Lorenzo Paulatto - Paris
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