UT theoretical chemistry code forum

Sorry for the long lapse.

I'm definitely not using version 5. It's the latest version of vasp 4.6 (I think 4.6.26, but I'm not sure). Here's the INCAR file for Ag(111).

SYSTEM = BADER CHARGE
ISTART = 0
ENCUT = 400 eV
PREC = Normal
GGA = 91
ISMEAR = 0
SIGMA = 0.2
NSW = 0
IBRION = 1
POTIM = .5 ...

It was generated from VASP. I had relaxed the top two layers and used those positions. I followed the directions from the web site, using the script to add the valence and core charges to generate the CHGCAR_sum. I didn't play around with the FFT grid dimensions, however. I guess I should have tried ...

Hello,

I tried to calculate the Bader charges for a number of systems, but I keep getting some very bizarre charges. This is an example ACF. dat file from a 4 layer 2x2 Ag(111) slab.

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