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

[Matteo Cococcioni]

Dear Prasenjit

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.

hope this helps.

Matteo


On Fri, Nov 1, 2013 at 7:40 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>wrote:

> Dear all,
>
> I am trying to do some calculations for iron oxide, in which the Fe is
> present in both the oxidation states, +2 and +3. Can any one suggest how to
> determine the value of U for such cases?
>
> With regards,
>
> Prasenjit
>
> --
> PRASENJIT GHOSH,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
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>
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>
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-- 
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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