[Wien] Re : LSTART Error

[Peter Blaha]

> 1/ How can I know if an ion of my system wants to be divalent or trivalent after SCF cycle ?

You can see it from the magnetic miment of this atom or the number of 4f electrons.
>
> 2/ If I want to use the example of the 3d transition metals, there is Co+3 (6 electrons in d-orbital) and Co+2 (7 electrons in d-orbital), if I want to break down of Hund's
> rule with the different configurations for Co+3 "Low-spin, Intermediate-spin and High-spin", How can I do this with 7 electrons.

A "high spin" state has always a full spin-up shell, i.e. 5 d-up electrons (usually inside the sphere there will
be less than 5 electrons, eg. 4.5 or so depending on your RMT). This leaves 2 electrons for spin-dn and the
total spin-moment is 3.
Then you could have 4 up and 3 dn, or eventually, the spin could be totally quenched and you hae 3.5 in each
spin channel.

With 6 electrons (Co3+) you could have 5+1, 4+2 and 3+3


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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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