dear Li, please try to use alpha_mix(1)=0.2 or 0.3 they are both ok.
2013/4/30 ??? <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,"???" <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 ? > > > > > ?????????????? <http://shouji.163.com> > > > > > > ?????????????? <http://shouji.163.com> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ 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! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130510/63d344de/attachment.html
