Hi,
I have a specific question regarding the Nomad Metainfo. I was wondering if Nomad knows about dielectric tensor and Born effective charges. These are quantities computed with DFPT, e.g., with Vasp or QuantumEspresso. I searched the Metainfo page for diel and born, but didn’t find anything. Is it just not included?
Hi!
Thank you for your interest in NOMAD. Currently, I think there is no general or even parser-specific metainfo for these quantities. It would, however, be very interesting to add support for the DFPT methodology and these dielectric quantities.
Unless I’m mistaken, Materials Project seems to have some DFPT data from VASP. This could be a nice benchmark dataset for adding the necessary metainfo and parsing functionality.
@ladinesa: What do you think? Have you encountered this kind of data and how big of an effort do you think adding it would be?
Hi, currently these quantities are not parsed. It would be great if you can provide me an example output for these kinds of calculations so that the relevant metainfo definitions can be generated.
I can share examples for VASP and QE. Do you plan to incorporate DFPT quantities like the dielectric tensor in a systematic way? Otherwise this tensor from VASP and/or QE would stand quite isolated without further context. E.g. Aims and abinit can also compute these quantities.
Yes, of course we can elevate these quantities in the general metainfo definitions which can be used by all parsers. Unfortunately, I do not have any examples for each parser for me to implement this. So it would be great if you can provide one.