Skip to content

sufyanshk/BaderPostProcess

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

14 Commits
 
 
 
 
 
 
 
 

Repository files navigation

BaderPostProcess

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.

Installation

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

Disclaimer

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.

About

Post processing of Bader charge files.

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages