[Pw_forum] Not convergence of the scf in phonon calculation

[Yue-Wen Fang]

dear Li,

please try to use alpha_mix(1)=0.2 or 0.3
they are both ok.


2013/4/30 李晓川 <18733462676 at 163.com>

> Thanks,but is there only one parameter can be changed ? Is there any other
> parameters?
> which value of  is the most smallest alpha_mix(1)  that is effective ?
>
>
>
>
>
> At 2013-04-29 17:28:05,"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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>
>
>
>
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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
Phone: +86-18321726131
I will persist until I succeed!
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