[Pw_forum] (no subject)

Padmaja Patnaik padmaja_patnaik at yahoo.co.uk
Sun Aug 3 04:27:33 CEST 2008

Dear all

I have doubt in calculating magnetic moment.  Found few communications
on this topic but no where a clear answer is found. If i want to find
out the magnetic moment of an atom in a system, how am i going to get
it. After doing the pdos calculations the *.pdos.out file is obtined
which contains the Lowdin charges. For example say the following is the
portion of the Lowdin charges obtained. 

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

How do i get the magnetic moment for the atom 5 from this? The total magnetization 
is reflected in the *.scf.out file. Is there any formula regarding this?
Please advise.

Thanks in advance

Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India

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