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Re: [abinit-forum] RE: preconditioning of self-consistent, the extrapolar method

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] RE: preconditioning of self-consistent, the extrapolar method
Date: Tue, 9 Sep 2008 16:29:26 +0200
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Dear Xuan,

> Who can help in our group?

I guess I would be able to if you don't mind too much following abinit
netiquette ( http://www.abinit.org/community/?text=netiquette ) in
order to provide all pieces of relevant information.
Otherwise, you can just try to use :
iprcel 141 with iscf 2
iprcel 45 with iscf 2 and a smaller value for diemix
iprcel 4x together with iscf 7 (recommended choice, x must be the last
"converging" scf step when using iscf 7 and iprcel 49).
iprcel 14x together with iscf 7 if your case is really difficult.

regards

PMA

On Tue, Sep 9, 2008 at 4:19 PM, Xuan Luo <xuan.us@gmail.com> wrote:
> Dear All,
>
> I am using extrapolar method to calculate 54-atom (metal) supercell.
>
> However, the simple mixing+extrapolar (iscf=2, iprcel=45) method doesn't
> converge at all.
> I also try iscf=7, npulayit=1, iprcel=47, the run didn't converge after 45
> steps.
>
> Who can help in our group?
>
> Thanks!
>
> Xuan
>

--
Pierre-Matthieu Anglade

[abinit-forum] RE: preconditioning of self-consistent, the extrapolar method, Xuan Luo, 09/09/2008
- Re: [abinit-forum] RE: preconditioning of self-consistent, the extrapolar method, Anglade Pierre-Matthieu, 09/09/2008
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        Re: [abinit-forum] RE: preconditioning of self-consistent, the extrapolar method, Anglade Pierre-Matthieu, 09/16/2008