[QE-users] [SUSPECT ATTACHMENT REMOVED] Re:Re: Error in interploation of IFCs by matdyn.x

[Hao Gao]

Dear Lorenzo,


Sorry for my late reply. I have attached the original data. Please note that I have modified the conversion script because the original one report error for my data.


Sincerely,
Hao Gao





At 2019-11-03 23:17:48, "Lorenzo Paulatto" <paulatz at gmail.com> wrote:
>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
>_______________________________________________
>Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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