Search found 1 match
- Tue Jul 15, 2008 1:23 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 211314
Re: Core charge
I used LAECHG flag for CaAlSi. It gives three charge files : AECCAR0, AECCAR1, AECCAR2. If AECCAR0 is core charge denisty and AECCAR2 is the valence, what is AECCAR1? Am I getting 1 and 2 because Ca has 10 valence electrons? Should I add all three of them to get total charge density? (like chgsum.pl...