Dear S. Chab:
Definitely, I am not clear about your system.
Which is the 4x4x4 M-P mesh? for k-points or q-points? If it is for k-points,
then I think it is too small. But any way, I think the convergence test and
well relaxation should be done before phonon calculation.
For the [110] direction,
Dear Users,
I am trying to calculate the full phonon spectrum of a ferromagnetic alloy
but the results that I found are not matching with literature. So I want to
know
(1) How to assign 110-direction for a grid calculation?
(2)Whether calculating phonon spectrum from Gamma to X point along 110
