[Pw_forum] I wnat to ask how to use the code" projectwfc.x" output to calculation magnetic moment ?

[r95222066 at ntu.edu.tw]

Dear all PWscf user,
        here is My DOS calculation "pdos.out" ouput file.My scf  
calculation show the  total magnetization       =    12.01 Bohr mag/cell
      absolute magnetization    =    13.33 Bohr mag/cell

(1) What is the difference between "total magnetization" and "absolute  
magnetization " ?

and the Lowdin Charges show some information
--------------------------------------------------------------------------------
      Atom #   1: total charge =   8.0975, s, p, d, f =   2.1125   
5.9851  0.0000
                  spin up      =   4.0506, s, p, d, f =   1.0579   
2.9927  0.0000
                  spin down    =   4.0469, s, p, d, f =   1.0545   
2.9924  0.0000
                  polarization =   0.0037, s, p, d, f =   0.0034   
0.0003  0.0000
      Atom #   2: total charge =   8.0975, s, p, d, f =   2.1125   
5.9851  0.0000
                  spin up      =   4.0506, s, p, d, f =   1.0579   
2.9927  0.0000
                  spin down    =   4.0469, s, p, d, f =   1.0545   
2.9924  0.0000
                  polarization =   0.0037, s, p, d, f =   0.0034   
0.0003  0.0000
      Atom #   3: total charge =   8.0975, s, p, d, f =   2.1125   
5.9850  0.0000
                  spin up      =   4.0506, s, p, d, f =   1.0580   
2.9927  0.0000
                  spin down    =   4.0469, s, p, d, f =   1.0545   
2.9924  0.0000
                  polarization =   0.0038, s, p, d, f =   0.0034   
0.0003  0.0000
      Atom #   4: total charge =   8.0975, s, p, d, f =   2.1125   
5.9850  0.0000
                  spin up      =   4.0506, s, p, d, f =   1.0580   
2.9927  0.0000
                  spin down    =   4.0469, s, p, d, f =   1.0545   
2.9924  0.0000
                  polarization =   0.0038, s, p, d, f =   0.0034   
0.0003  0.0000
      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
      Atom #   6: 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
      Atom #   7: total charge =   4.5666, s, p, d, f =   0.2746   
0.8320  3.4600
                  spin up      =   2.9932, s, p, d, f =   0.1447   
0.4269  2.4216
                  spin down    =   1.5733, s, p, d, f =   0.1299   
0.4051  1.0383
                  polarization =   1.4199, s, p, d, f =   0.0148   
0.0218  1.3833
      Atom #   8: total charge =   4.5666, s, p, d, f =   0.2746   
0.8320  3.4600
                  spin up      =   2.9932, s, p, d, f =   0.1447   
0.4269  2.4216
                  spin down    =   1.5733, s, p, d, f =   0.1299   
0.4051  1.0383
                  polarization =   1.4199, s, p, d, f =   0.0148   
0.0218  1.3833
      Atom #   9: total charge =   4.6199, s, p, d, f =   0.2704   
0.8108  3.5387
                  spin up      =   3.2038, s, p, d, f =   0.1434   
0.4174  2.6430
                  spin down    =   1.4161, s, p, d, f =   0.1270   
0.3934  0.8956
                  polarization =   1.7878, s, p, d, f =   0.0163   
0.0240  1.7474
--------------------------------------------------------------------------------

(2) how do I calculate the atom 7 d-orbital part magnetic moment of  
spin up and spin down ?
(3) What is the physical meaning of Lowdin Charges ? Why use this  
physical quantity for spin-polarization calculation ?

Thanks a lot !

                 Bing-Hong Chen , National Taiwan University,Taiwan