[Wien] LSTART Error

[Peter Blaha]

> In the past message, you said that the trivalent configuration (Co+3) will come out automatically.

I think I said this for a 4f ion ???

>
> So, How can I do this in my calculation:
>
>>With 6 electrons (Co3+) you could have 5+1, 4+2 and 3+3
>
> After reading your response, I guess that I have work with 5+2(HS), 4+3(IS) and 3.5+3.5(LS).

Do a normal GGA calculation with PROPER MAGNETIC ORDER !!!!!!! (FM, AFM ???)

Then switch on  GGA+U and see what comes out.

For a FM solution you can force a particular moment (spin-state) with   runfsm

For AFM cases you have to modify the case.dmatup/dn files by hand, set a particular
orbital occupancy and run:
x orb -up/dn
runsp -orbc
runsp -orb

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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