bader analysis for valence and valence+core charge
Posted: Thu Jan 17, 2013 7:08 pm
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
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