What is AECCAR2?
Posted: Thu Jan 03, 2013 8:05 pm
I apologize for asking a question that seems to have been answered before, but I keep seeing the following as the answer:
AECCAR0 core charge density
AECCAR1 atomic AE (all-electron) charge density
(overlapping atomic charge density)
AECCAR2 AE charge denisty
However, AECCAR2 is not the AE charge density because the sum of charge in AECCAR2 is roughly equal to the sum of charge in CHGCAR (up to convergence) and the CHGCAR is the valence charge. If AECCAR2 was the AE charge density, it should include core charges, I'd think.
So:
1. Is AECCAR2 the valence charge corresponding to what would be an all electron calculation?
2. How does AECCAR2 differ from CHGCAR? Is it that CHGCAR includes compensation charges?
<span class='smallblacktext'>[ Edited ]</span>
AECCAR0 core charge density
AECCAR1 atomic AE (all-electron) charge density
(overlapping atomic charge density)
AECCAR2 AE charge denisty
However, AECCAR2 is not the AE charge density because the sum of charge in AECCAR2 is roughly equal to the sum of charge in CHGCAR (up to convergence) and the CHGCAR is the valence charge. If AECCAR2 was the AE charge density, it should include core charges, I'd think.
So:
1. Is AECCAR2 the valence charge corresponding to what would be an all electron calculation?
2. How does AECCAR2 differ from CHGCAR? Is it that CHGCAR includes compensation charges?
<span class='smallblacktext'>[ Edited ]</span>