UT theoretical chemistry code forum

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

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.