[Wien] optimising volume for hematite

[Chandrika]

Thanks Stefaan for the clarification.
Best wishes,
Chandrika

----- Original Message ----- 
From: "Stefaan Cottenier" <Stefaan.Cottenier at fys.kuleuven.be>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, November 21, 2006 1:50 PM
Subject: Re: [Wien] optimising volume for hematite


>
> >I tried to change inst to trannfer one elctron from Fe to O but dstart
does
> >not work.
> >
> >
> I would not do that. The 'chemical' concepts of oxidation states as for
> Fe3+ and Fe2+ cannot be translated to real electronic structure
> information by just transfering one electron. If you have Fe3+ and Fe2+
> in the same compound, you might see a bit more charge in the muffin tin
> sphere of Fe2+, but certainly not one full electron. And the extra
> charge you have might be a bit different from the charge you will find
> at Fe2+ in a different compound.
>
> >Can I do geometry optimisation using LDA+U ?
> >
> >
> No. See the 'known limitations and bugs' at
> http://www.wien2k.at/reg_user/limitations/
>
> Stefaan
>
>
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