[Wien] Reg: Where to find spin moment for each orbital?

[Peter Blaha]

The SPIN moment of an atom is calculated as difference of spin-up - 
spin-dn charges.
While the total SPIN moment is printed :MMIxxx, the contribution from 
different orbitals are not. You get them as the differences of the 
:QTLxxx lines.

PS: Don't mix this up with "orbital moments", which come due to 
spin-orbit interaction....

On 04/07/2014 04:19 PM, Peram sreenivasa reddy wrote:
> Dear WIEN2k,
>
> I am working on a magnetic compound. I got the total magnetic moment and
> each atom contribution to that magnetic moment.
>
> Now i want to calculate the orbital contributed magnetic moment as
> reported in table.1 of the following reference.
>
> https://journals.aps.org/prb/pdf/10.1103/PhysRevB.63.064409
>
> I checked the case.scf file. But i did not find it.
>
> Please let me know where it will write the each individual orbital
> moment values.
>
> Thank you very much  in advance.
>
> Thanking you.
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------