I would like some help with the BaderAnalysis
I would like to use pymatgen.command_line.bader_caller to to calculate charge.
from pymatgen.command_line.bader_caller import BaderAnalysis
test_bader = BaderAnalysis.from_path('./Al_Fe_Graphite/XFe_Graphite/DOS_Cal/CHGCAR',)
but i got an error said that
BaderAnalysis requires the executable bader to be in the path. Please download the library at http://theory.cm.utexas.edu/vasp/bader/ and compile the executable.
Do I need to pre-process the CHGCAR file for BaderAnalysis?
If I want to get the charge for specific site, I can just use
Thank you for everyone time!