[Pw_forum] hi, everybody, can anybody explain me what the problem it is here?

[Gabriele Sclauzero]

Lorenzo Paulatto wrote:
> On Mon, June 15, 2009 20:02, $BJ8D@(B wrote:
>>       pseudopotential not yet inserted
> 
> An appropriate value of U (of LDA+U) has only been inserted for an handful

Actually, U has to be inserted anyway in all cases. What is missing are the angular 
momentum (l=1,2,3 or 4) of the local orbitals which are used to build the local 
occupations needed by the LDA+U and the total (atomic) occupation of that subshell of 
orbitals.


> of well-tested elements. If you need to study some other elemens you can
> either:
> 1) write to this mailing list and hope someone will give you a good value
> (I cannot, but someone could)


> 2) look in literature for previous studies of that material
> 3) in Matteo Cococcioni's thesis there should be a detailed explanation on
> how to find a proper value for U (you can find it here:
> http://www.sissa.it/cm/phd.php)

Anyway, this is a very good advice for anyone starting serious LDA+U calculations.


GS

> 
> best regards
> 
> 

-- 


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