[Wien] initial spin split

[Yundi Quan]

In WIEN2k, to do ferromagnetic calculation, I need to specify the spin
configuration. However, there are only three options for each atom (-up,
-dn, -nm). In cases such as Iron whose spin configuration can be either
high-spin or low spin, how can I know the initial spin is configured
properly? I have this question because I carried out a ferromagnetic LSDA+U
calculation for CaFeO3 and I got a 1.02 Bohr Magneton for Fe. In experiment,
Fe has a magnetic moment of 3 Bohr Magneton. I suspect that the initial spin
split is not large enough so that my calculation finds a local minimum. Due
to crystal field splitting, the spin configuration of Fe is 3 t2g electron
+1 eg electron. t2g, How should I specify the initial spin splitting so as
to make it large enough.


Yundi
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