Search found 1 match

by simha2001
Thu May 23, 2013 8:32 am
Forum: Bader
Topic: bader charges with vasp
Replies: 1
Views: 16040

bader charges with vasp

Hi , I have calculated bader charges for my system (system with C , F and H) following the instruction as in the web page. In the ACF.dat I see H atom gainig charge of -0.4 to ~-0.5 which is wrong as I have either CH or CF bonds. Carbon should gain charge from the Hydrogen atoms. the Zval is POMASS ...