[ase-users] precon in NEB/String

[James Kermode]

Hi Reza

For a NEB, you need a preconditoner for each image. For convenience, you can pass a string e.g. ‘Exp’ which is used to build a preconditioner for each image, one individual preconditioner (i.e. an instance of a subclass of ase.optimize.precon.Precon) which would then be copied to make a preconditioner for each image in your NEB, or you could already built the list yourself. For a first test the string precon=‘Exp’ which uses all the default settings is a good thing to try.

See the documentation for the preconditioned geometry optimizers for more details:
https://wiki.fysik.dtu.dk/ase/ase/optimize.html#preconditioned-optimizers

Best wishes,
James.

From: ase-users <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Reza Behjatmanesh-Ardakani via ase-users <ase-users at listserv.fysik.dtu.dk>
Date: Wednesday, 3 March 2021 at 05:38
To: ase-users <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] precon in NEB/String
Hi,
How can we use preconditioning in NEB/String in development version? What does "instance or list of" mean?

I saw the manual, it says:
precon: string, ase.optimize.precon.Precon instance or list of

but it is not clear how we can define "precon" in NEB/String calculation.

Any Help?
Thanks

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