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

[Prasenjit Ghosh]

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
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131101/0c2303e7/attachment.html>