[Pw_forum] (no subject)

[Mousumi Upadhyay Kahaly]

dear users,
i was doing the phonon calculations on some atomic clusters. for most of
these
clusters, i get correct frequencies, eigenvectors etc. but for a few
clusters,
for the last representation of the cluster, the |ddv_scf|^2 does not
converge,
instead |ddv_scf|^2 goes on increasing and goes to a very high value. it
always happens for the last representation only and never for any of the
middle representation and though the maximum number of iterations are
given as
50 but for this representation (for which it does not converge), it goes
up to
100 iterations. i did decrease the value of 'alpha_mix' but it didn't
help. could you please tell me, what could be the problem?


thanks,
mousumi