# [Pw_forum] Magnetic Moment calculation for pdos.out file

r95222066 at ntu.edu.tw r95222066 at ntu.edu.tw
Wed Mar 19 13:05:43 CET 2008

```Dear PWscf user,
The scf.file has output the total magnetic moment and
aboslute magnetic moment, ie.
total magnetization       =    12.01 Bohr mag/cell
absolute magnetization    =    13.33 Bohr mag/cell

And the pdos.out file for example has output
Lowdin Charges:
Atom #   5: total charge =   4.5686, s, p, d, f =   0.2749
0.8321  3.4616
spin up      =   2.9945, s, p, d, f =   0.1449
0.4269  2.4227
spin down    =   1.5742, s, p, d, f =   0.1300
0.4052  1.0390
polarization =   1.4203, s, p, d, f =   0.0149
0.0217  1.3837

(1)What eqs can I used to calculate the partial DOS for "spin up"
("spin down ")magnetic moment in s,p,d orbital ?
(For example. Is the spin up d state magnetic moment = 12.01 (total
magnetic moment)*(2.4227/2.9945) = 9.716 Bohr mag/cell ? )

(2)What eqs can I used for polarization ?

Thanks a lot !

Bing-Hong Chen ,National Taiwan University,Taiwan

```