[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
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