Search found 2 matches

by danilo
Fri Oct 08, 2010 9:20 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 151187

Re: Core charge

[/quote]You should add AECCAR0 and AECCAR2.[/quote]

There is a mistake in my post. I add AECCAR0 and AECCAR2.
But the result of Bader analysis on CHGCAR_sum is 1621.4448 core electrons
by danilo
Thu Oct 07, 2010 2:01 pm
Forum: Bader
Topic: Core charge
Replies: 31
Views: 151187

Re: Core charge

When I add AECCAR0 and AECCAR1 I obtain the total charge of the system (core+valence). Now, if I do a Bader analysis on CHGCAR_sum I have strange results: # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 2.7085 1.5849 1.1265 701.28...