Search found 2 matches
Search found 2 matches • Page 1 of 1
I have same question about bader volume, too. The core charge has been added to CHGCAR (chassum.pl AECCAR0 AECCAR2), but the volume have little difference even it is same sort of atom. So it make incorrect result of magnetization. The value even opposite to spin-charge density. How did I solve this ...
- Thu May 26, 2016 3:22 pm
- Forum: Bader
- Topic: About the bader volume which it gives
- Replies: 0
- Views: 19658
Hi, 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 jo...