Tracking precision parameters with upstream NOMAD for simple Si and C systems

SimonKratochvil commented 2 months ago

nomad_stats.xlsx (table with comparison of currently supported quantities): https://1drv.ms/x/s!AvUyVgEwy7xOjkU109cqwQzIQEZA?e=iI2bgb

ondracka commented 2 months ago

Few more details to get better table updates:

k_line_density is only relevant for periodic systems, i.e., atoms.periodic = [true, true, true], this means that FHI-aims for example should work (at least the few periodic calculations I found work)
planewave cutoff is only relevant for codes with basis set type = planewaves
apw cutoff is only relevant for codes with basis set type = (L)APW

Its surprising that the APW cutoff for exciting would work for main NOMAD and not for the local server, @SimonKratochvil can you please point me to some such entry?

SimonKratochvil commented 1 month ago

Entry I uploaded to local server where APW cutoff doesn't work: here I am almost certain this is the original one from up-stream nomad: here

ondracka / electronic-parsers

Tracking precision parameters with upstream NOMAD for simple Si and C systems #11