[Pw_forum] convergence of Phonon
flux_ray12 at 163.com
Tue Aug 9 10:26:16 CEST 2011
I think you can try to reduce the alpha_mix(1), 0.7 by default, for a better convergency~
P.S.: This suggestion was original from by Prof. Isaev, and it works well in a lot of cases.
CMC Lab, MSE, SNU, Seoul, S.Korea
At 2011-08-09 15:24:17,"mayank gupta" <mayankaditya at gmail.com> wrote:
>I am doing phonon calculation of a magnetic system, have not included
>any magnetic interaction on it. I am calculating phonon at 2x2x2 mesh
>(6 q points). I got the phonon frequency +ve at 5 q point while at
>one q point it is negative. I have check this with 24 x24x24 k point
>and with very high ecut and observed this particular phonon mode
>doesn't converge with k point while rest is converged. is it because
>of not taking in to account the magnetic part or something else.
>BHABHA ATOMIC RESEARCH CENTER
>Home: 9920397437 / 9869834437
>Pw_forum mailing list
>Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users