[Wien] restricting magnetic moment of individual atom‏

[Peter Blaha]

No, you cannot restrict the magnetic moment of individual atoms.

You can only set the "starting moments" of each atom for the scf cycle
and eventually the total moment of the cell.

Am 04.03.2015 um 05:19 schrieb محمد ارشد فرحان:
> Dear Wien2k Developers and user,
> hi,
>
> I'm studying charge transfer mechanisms within LaCaMnO3 which has a mixture of Mn+3 and Mn+4 oxidation state.
>
> it is AFM with 4 Mn atoms in unit cell.
>
> I want to fix magnetic moments of Mn atoms individually (i.e., different magnetic moments for different Mn atoms)
> any or all guidance will be appreciated.
>
> Thanks,
> Arshad
>
>
> --
> *_M. Arshad Farhan
> _*EMMG, Physics Division,
> PINSTECH, Islamabad
>
>
>
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-- 
-----------------------------------------
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
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