[Pw_forum] Phonon Convergence
subhopcqc at gmail.com
Wed Jul 27 08:50:17 CEST 2016
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.
On Wed, Jul 27, 2016 at 3:21 AM, Subhodip Chatterjee <subhopcqc at gmail.com>
> 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*
*Junior Research Fellow*
*Department of Chemistry*
*University of Calcutta*
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