Core charge density data

Materials Project
1

Hi all,

I am trying to access charge density files in order to estimate bader partial charges using this program. I can access the chgcar files for each mp-id using the API here, but these only include the valence electron density, whereas the bader analysis requires the total electron densities. It seems as though the core electron densities were calculated (the inputs have LAECHG=TRUE, at least for the mp-149 example) - have these been stored in an accessible way, or is there a simple way to recreate them?

Additionally, is there an easy way to search for tasks/material ids which have the chgcar data available? I haven’t been able to find one with my tinkering.

Thanks,
Jack

1 Like
2

Hi Jack,

we also provide the parsed AECCARs and CHGCARs through our AWS OpenData repositories. You can use the AWS CLI (in conjunction with gnu parallel if needed) to download them for a bader analysis. I’m working on making sure that the set of AECCARs is complete but you should be able to get started.

@Aaron_Kaplan is also working on potentially providing pre-computed Bader results through MPContribs in the future since it’s often requested by the community.

You should be able to use HasProps.charge_density in your search. See this example.

HTH