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,"???" <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 > ? > > > > > ?????????????? > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China