Thank you! Yes, we reproduced the results.
It seems like the CASTEP_user can just get the total charge density (CHGCAR_sum) from *.den_fmt file.
I don't know how to obtain the valance charge (CHGCAR)...
Search found 2 matches
- Wed Feb 03, 2021 4:15 am
- Forum: Bader
- Topic: The calculated charge is quite different from the given ACF.dat in example
- Replies: 3
- Views: 22520
- Wed Feb 03, 2021 12:32 am
- Forum: Bader
- Topic: The calculated charge is quite different from the given ACF.dat in example
- Replies: 3
- Views: 22520
The calculated charge is quite different from the given ACF.dat in example
Hi, I am using bader to calculate the charge based on the charge density from CASTEP. We tried the AlN, Al2O3, BN, and SiO2 crystal. The bader runs very well. The calculated charge shows all atoms have much higher ionicity (As shown below) by comparing with those in NaCl example. So, we calculated t...