[Pw_forum] how to continue my relax job

[xu yuehua]

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
>
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-- 
Xu Yuehua
physics Department of Nanjing university
China
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