Skip to content

The combination of NLCC and MGGA is now forbidden

Micael Oliveira requested to merge forbid_mgga_and_nlcc into hotfix-8.2

Description

To evaluate a MGGA functional, one usually requires the kinetic energy density. The core contribution to this quantity is not available when using a pseudopotential with non-linear core-corrections. This is because, as far as I know, no file format and no pseudopotential generator supports this.

News snippet

MGGA should not be used with pseudopotentials that have non-linear core-corrections.

Checklist

Merge request reports