bader analysis for valence and valence+core charge

Bader charge density analysis

Moderator: moderators

Post Reply
sapper1
Posts: 19
Joined: Fri Dec 21, 2012 7:37 pm

bader analysis for valence and valence+core charge

Post by sapper1 »

Dear admin, Proff. Graeme,
I used bader script to calculate charge transfer between a molecule and slab. I got different results for charge transfer while doing bader analysis of regular CHGCAR and chgsum of AECCAR0 and AECCAR2. It says sum of those two will give the charge of core and valence. But, valence electrons are responsible for all bonding and interaction. so, what is the use of combing these two files and doing analysis. Does it make sense to do bader of just regular CHGCAR?
thank you very much
best
Hom
(OUTPUT files are attached)
Core+valence bader result
Qmolecule Qsulfur Pt-slab-total
-0.2406 1.9394 0.2403
Valence (CHGCAR) bader resulst
Qmol ecule Qsulfur Pt-slab-total

-0.3307 3.3253 0.3309
Attachments
Pt-SO2-valence.d.zip
(2.55 KiB) Downloaded 15407 times
Pt-SO2-valence+core.d.zip
(2.53 KiB) Downloaded 15558 times
graeme
Site Admin
Posts: 2291
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: bader analysis for valence and valence+core charge

Post by graeme »

If you follow the directions here: http://theory.cm.utexas.edu/bader/vasp.php it explains how to do the Bader analysis using the total charge (AECCAR0+AECCAR2) while integrating over the correct valence charge density (CHGCAR).
Post Reply