[Pw_forum] Magnetic moment on each atom
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..
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?
More information about the users