Hi, I did lots of calculations by this one, works decently and I did atomic calculation, total magnetization is 3.0.
On Mon, Aug 8, 2011 at 2:06 PM, Izaak Williamson <izaakw89 at yahoo.com> wrote: > Hello everyone, > > I am trying to calculate the magnetic spin of Co adsorbed onto a surface. > The literature that I am comparing my values with says the Co spin is 3/2 > from an all-electron calculation and I am getting S=1. The pseudopotential > that I am using for Co is Co.pbe-nd-rrkjus.UPF. Is there something about > this pseudopotential that is giving me an incorrect spin? Should I be using > a different pseudopotential? > > Thanks for any help. > > -- > Izaak Williamson > Research Assistant > Physics Department > Boise State University > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Jia Chen -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110808/76e3c5ca/attachment.htm
