Valence Charge density
Posted: Fri Sep 07, 2007 7:53 pm
Is it possible to plot valence charge density from CHG/CHGCAR? if yes then how should I proceed?
CHGCAR gives the valence charge density. To include the core electrons explicitely, you would have to set
LAECHG=.True.
(and LADDGRID=.True.)
in INCAR (vasp release 4.6.31)
then 3 additional files are written:
AECCAR0 core charge density
AECCAR1 atomic AE (all-electron) charge density
(overlapping atomic charge density)
AECCAR2 AE charge denisty