[Pw_forum] population analysis

Seyed Javad Hashemifar hashemifar at cc.iut.ac.ir
Thu Jan 31 07:28:58 CET 2013

It is not well clear whether your second run (parallel dimer) is correct.
In order to check the validity of the second run, check the spilling
parameters, whether they are small enough or not (I would say these
parameters should be less than 0.01)
S.J. Hashemifar
Seyed Javad  Hashemifar
Department of Physics, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel: +98 311 391 2375     Fax:+98 311 3912376
Email:  hashemifar at cc.iut.ac.ir
Group Homepage:      http://cmsgroup.iut.ac.ir
Personal Homepage:  http://hashemifar.iut.ac.ir

On Thu, Jan 31, 2013 at 7:16 AM, Yusuf Zuntu <yzunt at yahoo.com> wrote:

> 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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