Obtaining phonon linewidths/lifetimes along reduced wave vector about phono3py HOT 2 CLOSED

2g is FWHM. This may be important and may not be important for you.

The path in Brillouin zone (BZ). In phono3py, arbitrary q-point can't be sampled. Any q-point has to be on a grid point of the chosen uniform sampling mesh. This is a constraint of ph-ph interaction calculation, otherwise, it is difficult to satisfy q+q'+q''=G. Under knowing this constraint, you have to choose your grid points to be alined along your path and for collecting those grid points, --ga option instead of --gp option may be useful for you. The correspondence between a "ga" index set and the gp index is shown in the standard output of phono3py. Or you may find it grid_addres-xxx.hdf5 (obtained by --wgp option) inversely. If this is not convenient enough, I will write a short script to satisfy you.

Togo

from phono3py.

I will close this issue.

from phono3py.