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 _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
