[Wien] optimising volume for hematite

[Stefaan Cottenier]

>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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