[Pw_forum] how to calculate U parameter

[Paolo Giannozzi]

On Fri, 2015-01-09 at 10:17 +0100, TRINITE Virginie wrote:

> Is it possible to have more that one orbital by atoms 
> corrected by the U?

it is, but it requires some work. This issue has already been
mentioned by other people. A few days ago I started to think 
how to reorganize things and wrote a few notes (attached). 
This may give you an idea of what is needed. DFT+U+V also 
solves the problem, but it requires more extensive changes

Paolo

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 
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