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

From: "Xuan Luo" <xuan.us@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] RE: preconditioning of self-consistent, the extrapolar method
Date: Tue, 9 Sep 2008 10:19:58 -0400
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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

[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