[Phonopy-users] about the q-point in band calculations

[Jian Z. <zho...@gm...>]

Dear Prof. Togo,

I have made a phonon calculation based on the conventional cell,
which is of course larger than its primitive cell. I use the larger cell
because it is more easier to eliminate the imaginary frequencies.

I also can transfer back to the primitive cell and get the zone-center
phonon frequencies. However, when I want to plot the band structure
of the primitive cell, I am not quite sure about what is the unit of the
high symmetry q-point? The q-point in the BAND tag is the one in the
Brillouin Zone of the conventional cell OR the primitive cell?

Thank you.

Best wishes,

Jian Zhou