Dear Lorenzo ,
l am still working on this problem and meet an new issue. I try to use the python script to convert phonopy's IFC to QE format and phonon dispersions can be calculated by matdyn.x in QE. For 2x2x2 supercell, the results calculated by phonopy and matdyn.x are same. However, for 3x3x3 supercell, there are lager imaginary modes after matdyn.x's interpolation while phonopy's result is OK. Have you met such issue and how to solve it? I have attached the phonon dispersions. Sincerely, Hao Gao At 2019-04-29 15:26:39, "Lorenzo Paulatto" <[email protected]> wrote: >Dear Hao, >you need to convert the IFCs to quantum-espresso format if you want to >use them in QE. Some time ago I wrote a python script that can do this >conversion, it is part of the d3q code, but you can get it just the >script here: ><https://sourceforge.net/p/d3q/code/HEAD/tree/trunk/D3Q/tools/import_phonopy_qe.py> > >PLEASE READ THE DOCUMENTATION AT THE BEGINNING OF THE FILE! > >> I find I. Errea, et al have calulated anharmonic Tc by QE in Phys. Rev. >> Lett. 114, 157004 (2015). Is there some guidance on this issue? > >As far as I know, Ion Errea used its own code implementing the >Self-Consistent Harmonic Approximation. I don't know if he read this >list, but for sure you can contact him directly. > >kind regards > > >> Thank you. >> >> Hao Gao >> Nanjing University >> >> >> >> _______________________________________________ >> 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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