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: 12477
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: 12477
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 ...