[Wien] (no subject)

[tran at theochem.tuwien.ac.at]

Hi,

In case.scf several magnetic moments are printed (their definitions
are obvious):

:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL
:MMI001: MAGNETIC MOMENT IN SPHERE   1,2,3,etc.
:MMTOT:  MAGNETIC MOMENT IN CELL

For instance, if the experimental value is the atomic magnetic moment in
an antiferromagnetic system, then it has to be compared to :MMI00X.
You need to know what the experimental value is (for one atom or for
the entire unit cell, etc.).

F. Tran

On Sat, 27 Dec 2014, wien learner wrote:

> Dear Users! Why in some of the systems huge magnetic moments are observed, say (20 to 30 bohr magnetonor even higher) whereas the experimental results are
> merely 4 to 5 units of bohr magneton...how to account for the number of atoms in the unit cell and estimate a value comparable to the experimental magnetic
> moments
> 
>