[Pw_forum] Magnetic moment on each atom

degironc degironc at sissa.it
Mon Dec 11 12:55:29 CET 2006

As Axel was explaining there is no "right" way of defining the local 
magnetic moment around an atom in a multi-atom system.
However an aproximate way to definie it is via the projected density of 
states on the atomic orbitals (code projwfc.x, see example08
for its use as a postprocessing tool). This code generate many files 
with the density of states projected on each atomic wavefunction of
each atom and a BIG amount of data on the standard output, the last  few 
lines of  which contain the decomposition of Lowdin charges
on angular momentum and spin component of each atom.

In the example08 (bulk nickel, file ni.pdos.out) these lines looks like..
Lowdin Charges:
     Atom #   1: total charge =   9.8849, s, p, d, f =   0.9348  0.0000  
                 spin up      =   5.2271, s, p, d, f =   0.4610  0.0000  
                 spin down    =   4.6578, s, p, d, f =   0.4738  0.0000  
                 polarization =   0.5693, s, p, d, f =  -0.0128  0.0000  

     Spilling Parameter:   0.0115

This is probably close to the information you are looking for.


Jess Kondor wrote:

>  Hello, everyone
>   I am studying the magnetic systems.  The code (pwscf) prints 
> absolute and total magnetization. Is there a way to get the magnetic 
> moment of each atom in the unit cell?
>   Thanks,
>     JK

More information about the users mailing list