[Pw_forum] Not convergence of the scf in phonon calculation

[xirainbow]

Dear Li:
          Maybe, you can try to use other  "diagonalization method".
          This parameter can not be set in ph.in. You can edit the
routine "set_defaults_pw.f90".
http://qe-forge.org/pipermail/pw_forum/2013-April/101514.html
          I hope this can give some help:)

On Mon, Apr 29, 2013 at 5:28 PM, GAO Zhe <flux_ray12 at 163.com> wrote:
>
> First of all, please make sure that the model you computed has been fully relaxed. Then, while the model was big, the lower alpha_mix(1), default as 0.7, may be helpful for the SCF convergence during ph.x process.
>
> --
> GAO Zhe, Dr.,
> Research Engineer, Quartz,
> Saint-Gobain Research (Shanghai),
> No. 55, Wenjing-road, Minhang-district, Shanghai, China
>
> At 2013-04-29 09:47:18,"李晓川" <18733462676 at 163.com> wrote:
>
> dear all
>        when I computed the scf of phonon,the convergnece is always not attained,I tried changing the "tr2_ph" and "alpha_mixing" to accelarate the speed of convergnece ,But the results is not ideal.So i want to know what can i do to perform the convergence of phonon.e.g.which parameters can be changed ?
>
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--
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China