Valence Charge density
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TAT
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Valence Charge density
Is it possible to plot valence charge density from CHG/CHGCAR? if yes then how should I proceed?
Last edited by TAT on Fri Sep 07, 2007 7:53 pm, edited 1 time in total.
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admin
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Valence Charge density
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
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
Last edited by admin on Wed Sep 12, 2007 1:15 pm, edited 1 time in total.