[QE-users] Error in interploation of IFCs by matdyn.x

[Hao Gao]

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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