Search found 3 matches

by jefflowe
Fri Oct 12, 2018 4:03 pm
Forum: Bader
Topic: Charge partitioning issues in cell with vacuum
Replies: 5
Views: 22555

Re: Charge partitioning issues in cell with vacuum

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...
by jefflowe
Thu Oct 11, 2018 8:28 pm
Forum: Bader
Topic: Charge partitioning issues in cell with vacuum
Replies: 5
Views: 22555

Re: Charge partitioning issues in cell with vacuum

I've attached the charge density files. Thanks for your help!
by jefflowe
Thu Oct 11, 2018 6:48 pm
Forum: Bader
Topic: Charge partitioning issues in cell with vacuum
Replies: 5
Views: 22555

Charge partitioning issues in cell with vacuum

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 --------------------------------...