[Pw_forum] Phonon Convergence

Subhodip Chatterjee subhopcqc at gmail.com
Wed Jul 27 05:21:33 CEST 2016

Dear all,

I'm trying to perform a phonon dispersion calculation with the input
tr2_ph = 1.0d-10
alpha_mix = 0.3
nq1 = 4
nq2 = 4
nq3 = 4

The SCF calculation was done with
KPOINTS (automatic)
8 8 8 0 0 0

Now the problem is, while at some q-points convergence is achieved within
10 steps, in other it is not converged even after 100 steps, and as a
result the job gets terminated. What could be the reason?

Best regards

*Subhodip Chatterjee*

*Junior Research Fellow*

*Department of Chemistry*
*University of Calcutta*
*Kolkata, India*
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