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From: "张�s" <zhangting1980323@gmail.com>
To: forum@abinit.org
Subject: Why my SCF calculation does not converge?
Date: Mon, 23 Oct 2006 14:04:40 +0800
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Dear all:

I'm calculating phonon band of 5,5 CNT with GGA-PBE XC. I've optimized the CNT's sturcture to the max force 1.6e-6 Ha/Bohr.

But when I start to perform phonon calculation, I found that the SCF dataset can not converge to the suggested tolvrs=1.0d-18, but to

oscillate at about 1.0d-10. I'm testing a similar SCF calculation with LDA, Teter Pade XC, it seems converge well. Why does this happen? Thanks!

Attachment: phonon-scf.in
Description: Binary data

Attachment: phonon-scf.out.no-convergence
Description: Binary data

Why my SCF calculation does not converge?, 张�s, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Matthieu Verstraete, 10/23/2006
  - Re: [abinit-forum] Why my SCF calculation does not converge?, Konstantin Rushchanskii, 10/23/2006
    - Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006
      - Re: [abinit-forum] Why my SCF calculation does not converge?, Matthieu Verstraete, 10/23/2006
        
        Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006
- Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006
  - Re: [abinit-forum] Why my SCF calculation does not converge?, Anglade Pierre-Matthieu, 10/23/2006