[Wien] Fwd:

[Praveen Sharma]

---------- Forwarded message ----------
From: wien learner <wienlearner at gmail.com>
Date: Sat, Dec 27, 2014 at 8:04 PM
Subject:
To: wien at zeus.theochem.tuwien.ac.at


Dear WIEN2k Users!
Kindly help me solving this doubt....
Why in some magnetic large magnetic moments values are observed (in the
case.scf file), say (20 to 30 bohr magneton or even higher) whereas the
experimental results corresponding to tem are merely 4 to 5 units of bohr
magneton...
I personally thought that the number of atoms in the unit cell generated in
the structure may be responsible for this large value in .scf file....if
so......how to account for the number of atoms in the unit cell and
estimate the appropriate value comparable to the experimental magnetic
moments...
thanks in advance...
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