[Pw_forum] Not convergence of the scf in phonon calculation

[GAO Zhe]

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 ?
 
     



来自网易手机号码邮箱了解更多
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130429/0e417189/attachment.html>