The ABINIT Users Mailing List ( CLOSED )

[Willy Offermans <Willy@offermans.rompen.nl>]

Dear abinit friends,

Is there any change that the nudged elastic band method to find minimum
energy paths will be implemented into the abinit code.

Or do I have to switch to ASE (atomic simulation environment) and use
the abinit program as a calculator to perform NEB calculations.

Does anybody have some experiences with NEB and abinit? Maybe in the
ASE environment?

-- 
Met vriendelijke groeten,
With kind regards,
Mit freundlichen Gruessen,
De jrus wah,

Willy

*************************************
Dr. W.K. Offermans
CAT Postdoctoral Fellow
CAT Catalytic Center
Institut für Technische und Makromolekulare Chemie
RWTH Aachen
Worringerweg 1, Raum 38C-150
D-52074 Aachen, Germany
Phone:  +49 241 80 28592
Home:   +31 45 544 49 44
Mobile: +31 653 27 16 23
e-mail: Willy@Offermans.Rompen.nl
e-mail: Willy.Offermans@CatalyticCenter.RWTH-Aachen.de

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