[Wien] Magnetic dipole term and Orbital polarization

[Pavel Novak]

Dear Florian,

some years ago I implemented calculation of T in lapwdm:
        T=(L.S)Ldzeta+Ldzeta(L.S); dzeta is along magnetization
this was not much tested, it is not mentioned in the user's guide, but
it is still present in the recent WIEN2k releases.
To calculate T, you put LSINDEX=8 in case.indmc. I forgot whether there is 
any radial part, but it could be supplemented by choosing the 
RINDEX in case.indmc (look at subroutine radint.f ).

Regards
Pavel Novak

On Mon, 11 Apr 2011, gimbert at cemes.fr wrote:

> Dear Wien users,
>
> I have 2 questions on the magnetic properties of 3d transition metals:
>
> * My first question: I would like to calculate the magnetic moment dipole Tz
> with the code Wien2k. I have searched in the mailing list but I didn't find 
> mail on the magnetic dipole term. The only paper which uses Wien97 for this 
> purpose
> [Komelj & al, PRB 69, 132409 (2004)] does not give details on how this
> quantity is calculated. Does anyone know if a Wien2k-routine exists to
> calculate Tz ? Or is it possible to obtain values for Tz from other outputs
> of Wien2k?
>
> *My second question: I use orbital polarization to calculate orbital moments
> but I have noticed that the spin magnetic moments indicated in the file
> case.scfdmup is different from those in the case.scf file used by the
> program "Analysis".
> I didn't find where this small difference comes from?
>
> Thank you for the help,
>
> Florian Gimbert
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

--