UT theoretical chemistry code forum

Thank you for the guidance Prof. Henkelman. I found a very similar result for the charge density, and when computing the Bader charges, using the Li_sv potential. I'll have to do some further research on this to determine if this makes sense from a chemistry perspective, but it's good to know that I ...

I've attached the charge density files. Thanks for your help!

Hello,

I have a fairly simple system: a surface slab with 40 lithium atoms that has been relaxed in VASP. However, when computing the Bader charges, there is a very uneven partitioning of the charges. My ACF.dat file is shown below:

# X Y Z CHARGE MIN DIST ATOMIC VOL ...