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[abinit-forum] question about convergence of potential-based CG line minimization

From: <tomblister@hotmail.com>
To: forum@abinit.org
Subject: [abinit-forum] question about convergence of potential-based CG line minimization
Date: Tue, 15 Jul 2008 13:08:51 +0200

Dear all,

During my calculation for the first derivative of the energy, after many
iteration steps, the potential residual begins to fluctuate. It has been found
that , due to the 'log file', this potential-based CG line minimization has
trouble to converge. What should I do to get rid of this trouble? Should I
raise 'nband', 'ecut' or what?
Longing for your reply. Thanks a lot.

Sincerely,
tom

[abinit-forum] question about convergence of potential-based CG line minimization, tomblister, 07/15/2008
- Re: [abinit-forum] question about convergence of potential-based CG line minimization, Anglade Pierre-Matthieu, 07/16/2008
  - Re: Re: [abinit-forum] question about convergence of potential-based CG line minimization, tomblister, 07/16/2008
    - Re: Re: Re: [abinit-forum] question about convergence of potential-based CG line minimization, tomblister, 07/16/2008
      - Re: Re: Re: Re: [abinit-forum] question about convergence of potential-based CG line minimization, michael.kinyanjui, 07/16/2008