Post processing of Bader charge files.
Other interesting repositories can be found on my personal website: sufyanshk.github.io
The AECCR0
, AECCR2
, CHGCAR
, CONTCAR
, and POTCAR
files should be in the current directory.
This code is written for VASP
generated CONTCAR
file having 128 atoms of 2 elements.
The detailed description of Bader charge analysis can be found at Henkelman Group's site
The chgsum.pl
should be installed before running getBaderCharges.sh
Run the code as ./getBaderCharges.sh
Other interesting repositories can be found at sufyanshk.github.io
VASP (Vienna Ab-initio Simulation Package) can be found at vasp.at
All codes are of their respective owners.
No copyright infringement intended.