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Problem of Conjugated Gradient (CG) method

From: yunhee.chang@kriss.re.kr
To: forum@abinit.org
Subject: Problem of Conjugated Gradient (CG) method
Date: Thu, 12 Jul 2007 03:22:59 +0200

Dear Abinit users,

I'm calculating Si surfaces.

In the CG atomic relaxation step, there is a problem.
In every second ionic step, electronic SCF loop requires more than 100 steps.
And it seems difficult to converge in optimization of ionic step.

Is it conventional problem in abinit code using CG method?
How relaxed the ionic position using CG method in abinit?
Is there any special principle in abinit code?

Would you give me helpful comments?

With best regards,

Yunhee Chang

Problem of Conjugated Gradient (CG) method, yunhee . chang, 07/12/2007
- Re: [abinit-forum] Problem of Conjugated Gradient (CG) method, Anglade Pierre-Matthieu, 07/12/2007