[Pw_forum] convergence of Phonon

[GAO Zhe]

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.

--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea




At 2011-08-09 15:24:17,"mayank gupta" <mayankaditya at gmail.com> wrote:
>Dear all
>
>
>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.
>
>
>
>-- 
>Mayank
>
>BHABHA ATOMIC RESEARCH CENTER
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