[Pw_forum] (no subject)
padmaja_patnaik at yahoo.co.uk
Sun Aug 3 04:27:33 CEST 2008
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.
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?
Thanks in advance
Dept of Physics
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