VASP NEB calculations

NOMAD and FAIRmat
1

Hello,

I’ve being uploading a VASP NEB calculation on my NOMAD account. I did that by uploading a zip file with all the input/ouput files distributed in several folders (1 folder for 1 image).

The files have not been recognized as a NEB calculation. Instead, they are considered as a bunch of geometry optimizations.

Did I do something wrong? How can I make NOMAD recognize those files as what they are, a NEB calculation?

Thank you.
MCV

2

Hi MCV,

Thank you for reaching us. This is an NEB workflow and unfortunately, we have yet to provide an automated way to parse them. You can create it manually to specify the inputs, outputs and tasks of the NEB calculation. Please look at our documentation. Alternatively, you can click on ‘create entry’ in the upload page and then choose workflow2. Please send us an email if you need more assistance. May i know what code you used to do the calculations?

3

Hi,
Thanks for your reply. I’m using VASP.
I’ll try your suggestions and come back to you.

Regards,
MCV

4

Hello,

Can we create a dedicated workflow to deal with NEB calculations?
In the example you provide in the documentation, workflows deal with a single input/output couple in a sequence of calculations (initial structure-> relaxed structure → single point), whereas, in a NEB calculation, each image is independent but all images must be dealt with as a whole.

Thanks,
MCV

5

Hi! There are already a few plugins dealing with NEB, e.g. GitHub - FAIRmat-NFDI/nomad-neb-workflows: A NOMAD plugin containing the section definitions of a standard Nudged Elastic Band (NEB) workflow.
I believe there is also a 2nd one, implemented by Julia Schumann (@schumannj)? She’s currently on leave, so I don’t know when she’ll reply.

Disclaimer: I haven’t personally tried out any of these packages.

6

Thank you very much. I’ll give a try to those plugins.

7

Hi! thanks for your question. I was indeed working on a neb workflow plugin for NOMAD, which in the meantime has been merged in the plugin that @NateD mentioned above. Unfortunately it is not yet part of the central NOMAD deployment.
If you have a local deployment you can add this plugin and test the workflow functionality. If this is not the case and you would still like to test this, we could also relatively quickly set this up in an accessible testing environment.
We would love to hear your feedback about the usability. But please note, there is no automatic parser that recognizes the calculations as a NEB, but you would need to provide workflow.yaml files in which you specify the location of the images that belong to a single NEB calculation. @MCVifpen let me know if you need further help.