About the bader volume which it gives

Bader charge density analysis

Moderator: moderators

Post Reply
Posts: 2
Joined: Thu May 26, 2016 3:03 pm

About the bader volume which it gives

Post by wangd »


there is something wrong with my bader analyse,
Two specific bader volumes are larger than the others, abnormaly. So the result of charge in this area is not correct. So my question is how to adjust the volume of these two atoms.
Does the parameter NGX works for this? I have tested it and the jobs all terminate when it's larger than 300. Does it needs more memory or something?

I'd really appreciate if you can help me with this problem.
Post Reply