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Re: [abinit-forum] NEB

From: Yonas Abraham <yonasb@yahoo.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] NEB
Date: Tue, 6 Dec 2005 07:43:58 -0800 (PST)
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> Dear Yonas,
>
> We have some scripts in Bourne Shell + fortran
> to perform NEB using
> CPMD instead of ABINIT.
> The idea is for each configuration an ab initio
> calculation is
> performed, atomic forces are calculated and the
> script does the NEB
> minimization. With minor changes, these scripts
> could be adapted for ABINIT.
>
> Thierry Deutsch
>
>
> --
>
-----------------------------------------------------------------------
> Thierry Deutsch
>
> Laboratoire de simulation atomistique (L_Sim)
> DRFMC/SP2M
> Tél:(33) 04 38 78 34 06
> C.E.A.Grenoble
> Fax:(33) 04 38 78 51 97
> 17, Avenue des Martyrs
> mailto:TDeutsch@cea.fr
> 38054 GRENOBLE CEDEX 9 FRANCE
> http://www-drfmc.cea.fr/SP2M/L_Sim
>
-----------------------------------------------------------------------
>

Hi, Thierry

thank you for the replay.

It sounds a neat trick.

>

NEB, Yonas Abraham, 12/06/2005
- Re: [abinit-forum] NEB, Thierry Deutsch, 12/06/2005
  - Re: [abinit-forum] NEB, Yonas Abraham, 12/06/2005
- <Possible follow-up(s)>
- RE:NEB, ilyes . hamdi, 12/08/2005