Hi,
I am testing bader with a simple case on vasp.
The structure in 63 atoms crystal Si with a substitutional As. I used bader to analyze the charge distribution of this system. After "chgsum.pl AECCAR0 AECCAR2" and "bader CHGCAR -ref CHGCAR_sum", I find the ACF as following:
# X Y Z CHARGE MIN ...
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- Wed Nov 19, 2008 2:15 am
- Forum: Bader
- Topic: Bader test case on vasp
- Replies: 2
- Views: 76120