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
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alij
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Magmom magnetic moment
Last edited by alij on Thu Jun 13, 2013 5:07 pm, edited 1 time in total.
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admin
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Magmom magnetic moment
MAGMOM is the INITIAL GUESS for magnetic moments of the atoms
in the cell. The SCF procedure can modify the values.
in the cell. The SCF procedure can modify the values.
Last edited by admin on Fri Jun 14, 2013 10:51 am, edited 1 time in total.