[Wien] initial spin split

[Peter Blaha]

Simply edit case.inst and change the occupation until you get your desired occupation.

However, this does not guarantee that it will lead to the HS state.

2 better ways:
For a FM solution simply use     runfsm -m XX -orb     and constrain the moment to your
desired value. Once this step is done, continue with runsp and chack if the solution
remains stable.

Or edit case.dmatup/dn by hand so that it corresponds to your desired occupation.
x orb -up/dn; than runsp -orbc    and finally   runsp -orb

Am 12.10.2011 04:30, schrieb 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
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------