One more information, I have used 1.0d-10 SCF convergence threshold.
Should I decrease alpha_mix? I guess increasing tr2_ph is quite a bad idea, though I have done that by setting it to 1.0d-10. Best regards Subhodip On Wed, Jul 27, 2016 at 3:21 AM, Subhodip Chatterjee <subhop...@gmail.com> wrote: > Dear all, > > I'm trying to perform a phonon dispersion calculation with the input > parameters > 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 > > -- > *Subhodip Chatterjee* > > *Junior Research Fellow* > > *Department of Chemistry* > *University of Calcutta* > *Kolkata, India* > -- *Subhodip Chatterjee* *Junior Research Fellow* *Department of Chemistry* *University of Calcutta* *Kolkata, India*
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