[Pw_forum] Calculation of U for Fe co-existing in two different oxidation state

[Prasenjit Ghosh]

Dear Matteo,



> I assume you have already downloaded and got familiar with the tutorial
> from the webpage of Quantum Espresso to calculate U. The only tricky part
> is that the 3+ and 2+ Fe have to be treated as atoms of different kind
> (although associated with the same pseudopotential) and perturbed
> independently.
>

Yes, I have done that.

Thanks for your suggestion. I will follow your suggestion and try it out.

Prasenjit


>
>
> --
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056    Fax +1 612 626 7246
>

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-- 
PRASENJIT GHOSH,
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