filqf related

[anindya@iiita]

Dear Experts,
I would like to know that what point should be given in the file qpath.dat( filqf='qpath.dat') and how can we get those points?Will it be given in ph.out/matdyn.out file?

Thanks and regards,
Anindya Bose

[sponce]

Hello,

Those are the fine q-points you want to look at.

Typically you want to use points along high symmetry lines to show properties along the Brillouin-Zone.

Sam

[anindya@iiita]

Dear Dr. Samuel Ponc ,
As I understand that I can generate the high symmetry BZ k point using wannier90 perl script which should be provided in filkf='kpath.dat' but how can I get the BZ fine q point for phonons?Is there any process for obtaining this?

Thanks and regards,
Anindya Bose

[sponce]

Hello,

The BZ is the same for electron and phonon. Therefore you can use the same path:

filqf = 'kpath.dat'

Best,
Samuel