Dear Prof. Auluck,
This is not the case. I am referring to the total spin magnetization of all
atoms in the cell so it cannot be the case. Moreover, I have only one Fe
atom in the cell, which is responsible for almost all of the spin
magnetization.
Best,
Marcos
On Fri, May 25, 2018 at 5:08 AM, <saul...@iitk.ac.in> wrote:
>
> You must be having 2 atoms in unit cell which have spin. Hence double.
>
>
> > Dear all,
> >
> > I am performing my first spin-orbit calculations for a Fe atom over a
> > Cu2N/Cu(100) slab. By the end of the calculation, Siesta prints a table
> > with sqrt<S>^2 for each of the atom in the supercell, the sum of all
> > sqrt<S>^2, and at the end of the calculation, the total spin.
> >
> > What I get is, for the sum of all sqrt<S>^2 : 1.357
> >
> > Sum 792.0000 1.357 -0.001 -0.001 1.357 0.017
> > 0.000 0.000 0.017
> >
> > and, for the total spin:
> >
> > siesta: S , {S} = 2.714558 -0.002637 -0.002571 2.714556
> >
> > So, according to the table of S and L, the total spin would be 1.357 Bohr
> > magneton, but the final output shows double that value (2.714). Am I
> > missing something here? Which value should I take for the total spin of
> > the
> > system, that of the table, or the final one?
> >
> > Best regards,
> >
> > Marcos
> >
>
>
> --
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