Search found 2 matches
- Mon Sep 23, 2013 5:45 am
- Forum: Bader
- Topic: Overestimation of Ce and Pr Core Charges in Their Bulk
- Replies: 1
- Views: 12585
Re: Overestimation of Ce and Pr Core Charges in Their Bulk
I should add here, this problem is not dependent on the U.
- Mon Sep 23, 2013 5:40 am
- Forum: Bader
- Topic: Overestimation of Ce and Pr Core Charges in Their Bulk
- Replies: 1
- Views: 12585
Overestimation of Ce and Pr Core Charges in Their Bulk
Running a Bader Charge calculation upon VASP, I met similar questions of overstimation of Ce and Pr core charges, which is unresonable.
The results are followings:
ACF.dat
::::::::::::::
# X Y Z CHARGE MIN DIST ATOMIC VOL ...
The results are followings:
ACF.dat
::::::::::::::
# X Y Z CHARGE MIN DIST ATOMIC VOL ...