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For efficient atomic relaxation in many atoms system

From: Chol-Jun Yu <yucj@ghi.rwth-aachen.de>
To: "[abinit-forum]" <forum@abinit.org>
Subject: For efficient atomic relaxation in many atoms system
Date: Wed, 04 Apr 2007 14:30:42 +0200
Organization: CME, RWTH Aachen

Dear users,

I found that it could take much time (sometimes BFGS steps more than 60 in
order to arrive convergence, 5*10-5 Ha/Bohr) to relax the atomic positions if
the number of atoms is much larger more than 50, for example, for surface
supercell. I usually used the ionmove=2. Is it possible to reduce the BFGS
steps by using other values of "ionmov" parameter?

With best wishes,

Yu Chol Jun.

For efficient atomic relaxation in many atoms system, Chol-Jun Yu, 04/04/2007
- Re: [abinit-forum] For efficient atomic relaxation in many atoms system, Anglade Pierre-Matthieu, 04/04/2007
  - Re: [abinit-forum] For efficient atomic relaxation in many atoms system, Michel Côté, 04/04/2007
    - Re:Re: [abinit-forum] For efficient atomic relaxation in many atoms system, Chol-Jun Yu, 04/04/2007
      - Re: Re: [abinit-forum] For efficient atomic relaxation in many atoms system, Anglade Pierre-Matthieu, 04/04/2007