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: 11322

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: 11322

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 ------------------------------------------------------------------------------...