[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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