[Pw_forum] population analysis

[Yusuf Zuntu]

Dear All,
Please help reconcile this. I run PDOS calculations with 4d (Pd) dimers arranged on the surface
of graphene.
a. The Löwdin  charges for perpendicular dimer on Hexagonal site:
top atom
total charge=10.0581, d=9.3310
lower atom
total charge=9.7631,  d=9.2231 
b. The Löwdin charges for parallel dimer on Hexagonal site:
top atom
total charge=0.0613, d=0.0568
lower atom
total charge=0.0623, d=0.0571
The valence is 4d95s1  in the pseudopotential (pbe.rrkjus). My question here is that,
why is it that the representation lowdin charges is different in the two configurations? or does
the parallel configuration directly represent the charge transfer.
Thank you in anticipation of your kind response.

Yusuf Zuntu
Postgraduate student
University Putra Malaysia
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