The ABINIT Users Mailing List ( CLOSED )

[Thierry Deutsch <Thierry.Deutsch@cea.fr>]

Yonas Abraham a écrit :

> Hi,
>
> Is Abinit capable of doing NEB calculation? if not is
> there any open source implementation of NEB based on
> PAW? I am planing to spend some time to try to
> implement it, so I just want to make sure that I  am
> not wasting my time.
>
> /yonas
>  
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
-----------------------------------------------------------------------