Thanks,
Just one more question.
In the web page of the bader program you do not explain what is the meaning of the -ref tag. I understand that the bader analyses needs to identify density maxima so you need the core density. Can you explain what do you do with the files CHGCAR and CHGCAR_sum and ...
Search found 2 matches
- Tue Feb 22, 2011 8:21 am
- Forum: Bader
- Topic: Vasp Spin Polarized calculation
- Replies: 3
- Views: 28606
- Mon Feb 21, 2011 8:54 am
- Forum: Bader
- Topic: Vasp Spin Polarized calculation
- Replies: 3
- Views: 28606
Vasp Spin Polarized calculation
Hello
I would like to know if bader is able to deal with spin polarized CHGCAR output. As in non spin polarized calculation I can produce AECCAR* files and I would like to use them to compute bader charges. I would like to know what do your code do ? Does it simpy add alpha and beta density ? What ...
I would like to know if bader is able to deal with spin polarized CHGCAR output. As in non spin polarized calculation I can produce AECCAR* files and I would like to use them to compute bader charges. I would like to know what do your code do ? Does it simpy add alpha and beta density ? What ...