Skip to content

[Bug]: NEB implementation should switch to method="improvedtangent" #134

@Andrew-S-Rosen

Description

@Andrew-S-Rosen

I am on an email chain with Graeme Henkelman who says the default implementation of NEB in ASE is not correct. The ASE ase.mep.neb.NEB class defaults to method="aseneb", which is supposedly the problematic one, whereas method="improvedtangent" is the correct one. A future ASE pull request will update the default, but I'm posting it here in case that process takes a long time to get merged.

https://gitlab.com/ase/ase/-/blob/master/ase/mep/neb.py?ref_type=heads#L808-823

Code of Conduct

  • I agree to follow this project's Code of Conduct

Metadata

Metadata

Assignees

No one assigned

    Labels

    bugSomething isn't working

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions