Core charge

Bader charge density analysis

Moderator: moderators

graeme
Site Admin
Posts: 1910
Joined: Tue Apr 26, 2005 4:25 am
Location: University of Texas at Austin
Contact:

Re: Core charge

Post by graeme »

To be safe, you should always include the core charges in your Bader calculations by summing the AECCAR0 and AECCAR2, and then integrating the CHGCAR (valence change) over the volumes calculated from the total charge. This is described here:
http://theory.cm.utexas.edu/vtsttools/bader/vasp.php

zwmiracle
Posts: 3
Joined: Sat Jan 05, 2013 7:11 am

Re: Core charge

Post by zwmiracle »

oh Many many thanks ! ^_^

Post Reply