Bader charges of zero for H atoms

Bader charge density analysis

Moderator: moderators

Post Reply
enartloc

Bader charges of zero for H atoms

Post by enartloc »

Hello,

I've been running calculations using vasp using water molecules on metal surfaces. The hydrogen atoms all have bader charges of zero...
Voronoi Bader
1.4934 0.0000
1.6925 0.0000
1.4443 0.0000
1.7993 0.0000
1.5595 0.0000

I'm using PAW potentials, rather than USPPs. Is there a way to fix this?

Thanks,
Matt
andri
Site Admin
Posts: 117
Joined: Tue Apr 26, 2005 6:20 am

Post by andri »

We have seen this problem before. It has more to do with inherent limitation in the pseudo-potential / PAW formalism than our code implementation. What most likely has happened is that the Bader volumes for the H atoms are inside the core region for the PAW potentials.

To properly resolve this problem we need to have some way of constructing the core potential from the PAW formalism. As of now, I don't know how to accomplish that.
Post Reply