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Magmom magnetic moment

Posted: Thu Jun 13, 2013 5:07 pm
by alij
I am trying to do FM and AFM calculations for UO2. I am unclear as to what the value for the magnetic moment should be in the magmom tag. It appears that 1 is often used for these calculations for other materials but i am unsure why this is. U4+ has 2 unpaired f electrons - does this mean a good value for mu would be 2.83?
currently I have done calculations for AFM with:
MAGMOM= 1 -1 -1 1 8*0
and
MAGMOM = 2 -2 -2 2 8*0
and for FM:
MAGMOM = 4*1 8*0
and
MAGMOM = 4*2 8*0

the results differ but very slightly. I want to go ahead with an appropriate value...

Magmom magnetic moment

Posted: Fri Jun 14, 2013 10:51 am
by admin
MAGMOM is the INITIAL GUESS for magnetic moments of the atoms
in the cell. The SCF procedure can modify the values.