[Pw_forum] (no subject)

[Padmaja Patnaik]

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
regards
Padmaja


Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India


      __________________________________________________________
Not happy with your email address?.
Get the one you really want - millions of new email addresses available now at Yahoo! http://uk.docs.yahoo.com/ymail/new.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080803/3ef68bda/attachment.html>