Search found 2 matches

by pcntsfad
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.
by pcntsfad
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 ...