[Pw_forum] Co Pseudopotential
jiachen at princeton.edu
Mon Aug 8 22:55:26 CEST 2011
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
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