thank Lorenzo Paulatto and Huiqun zhou .i will try it . 2007/12/3, Huiqun Zhou <hqzhou at nju.edu.cn>: > > Yuehua, > > You should continue (restart) the relaxation with increased nstep. > Basically, you can set nsetup to a bigger value, say, 100-200 as > it has no harm because relaxation will stop as soon as convergence > is reached. In my case, I always set nstep to 200 for my complex > structrue. > > > Huiqun Zhou > @Earth Sciences, Nanjing University > > > ----- Original Message ----- > *From:* xu yuehua <njuxuyuehua at gmail.com> > *To:* PWSCF Forum <pw_forum at pwscf.org> > *Sent:* Friday, November 30, 2007 7:36 PM > *Subject:* [Pw_forum] how to continue my relax job > > > hi everyone here : > i have another question about how to continue my relax job.for i set the > nstep is 50, too small ,and can not acheive convergence,and i want to > continue > by adding the nstep,how to do with it ? > is it to add the restart option in input file? > in general ,how many step i should to add? > i wish your help > thank you ! > -- > Xu Yuehua > physics Department of Nanjing university > China > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
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