I am tryng to start doing calculations with VASP on nudge elastic band ? Is there any workflows available with input files in NOMAD ?
Best,
Hi @Joao_Fonseca, I am not sure I understand your question, are you asking how to perform NEB calculations, or want to find a way how to store them in a meaningful way in NOMAD and make them searchable?
If it is the second, we are actually currently working on implementing a workflow, so one can link the calculations belonging to a single NEB calculation and extract information such as reaction and activation energy. The feature is not yet available in the central NOMAD repository, but if you like to test it, have comments, or have files we can use for testing, please let me know.
If it is the first, I suggest you check the VASP wiki.
Hi,
No I want to find people who publish their neb files so I can learn
Thanks
Hi @Joao_Fonseca!
@ladinesa and @schumannj can correct me if I’m wrong, but I don’t think we are parsing the information about NEB calculations as of now, but as @schumannj said, we are working on this.
So at the moment you would not be able to find NEB calculations with a simple query, but once we have a parser that can capture such calculations and tag them as NEB, this should become possible.