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) Regards 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 L?wdin 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 L?wdin 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130131/ff62793d/attachment.html
