[Pw_forum] magnetization value

[Gabriele Sclauzero]

Dear Kajal

Quoting kajal jindal <kajalmh18 at gmail.com>:

> Hi,
>
> I am studying spin polarized DFT with GGA for exchange and correlation..I am
> aware that i can get to know the total magnetic moment for my structure..but
> i want to know how can i  get the  magnetic moment on each atom and the

I suppose that you are already awaew that in a planewaves code there  
is no clear definition of the "borders" between atoms in a solid.  
Anyway you can try to define, for instance, atomic charges by  
projecting onto atomic orbitals or integrating the charge density  
within spheres centered on nuclei, or whatever.

The projwfc.x postprocessing utility uses atomic orbitals to estimate  
atomic occupations in the solid, but as far as I know cannot compute  
atomic magnetization. Anyway you can try to extend the code (sources  
in PP/) to meet your needs.

Another solution would be to perform a non-collinear calculation (but  
it can be much more expensive...): in fact, in the noncollinear case  
the code determines in some way to which atom belongs each point in  
the real space grid.
This method is used to compute atomic charges and atomic magnetic moments.
Maybe you can use those subroutines to compute the same thing in the  
collinear case (again, this will require some coding from your side...).


> contribution from the corresponding orbitals?

This is maybe trickier to obtain: as I said above, you should try to  
extend the projwfc.x code.


HTH

GS

>
> sincerely,
> Miss Kajal
> (UTA)(University of Delhi)
>



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