[QE-users] Phonon Calculation erroneous

[Lorenzo Paulatto]

> As you might notice, the second value of Fermi energy shift remains 
>   0.0000E+00.

This is normal: if the positions of the atoms are all fixed by symmetry 
the Fermi shift is zero.

Regarding the convergence, it is not converging but it is not exploding 
either, which may indicate that it is just a question of reducing the 
alpha_mix of phonon to have it converge, by default it is
alpha_mix(1) = 0.7

You can try
alpha_mix(1) = 0.3
alpha_mix(2) = 0.1

hth





-- 
Lorenzo Paulatto - Paris