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" <[email protected]> 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 >> >> >> >> >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > >-- >Lorenzo Paulatto - Paris >_______________________________________________ >Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >users mailing list [email protected] >https://lists.quantum-espresso.org/mailman/listinfo/users
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