[gpaw-users] Na with 9 explicit electrons

[Ondrej Marsalek]

Hi,

I would like to run simulations with water and Na+. For that, I will
need a setup with 9 explicit electrons, rather than 1. Does anyone
have any experience with that? I can create the setup by specifying 2
core electrons, but I have no idea how good the resulting setup is?
Has anyone tested that? If not, how do I test it to make sure it is a
good setup? Specifically, such setup will probably need a finer grid.

Thanks,
Ondrej