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

[Lorenzo Paulatto]

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
> 
> 
> 
> 
> 
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 

-- 
Lorenzo Paulatto - Paris