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by wnagne
Tue Jul 15, 2008 1:23 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 176665

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...