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 ...
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- Tue Jul 15, 2008 1:23 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 673999