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[<Bernard.AMADON@cea.fr>]

Dear Joe,
 
The order of the (real) spherical harmonics in LDA+U in Abinit is given in 
PRB 77 155104 (2008)
 and is taken from the paper 
www1.elsevier.com/homepage/saa/eccc3/paper48/eccc3.html.
The special case of d orbitals is given in this last paper: xy, yz, z2, xy, 
(x2-y2).
It thus corresponds to your interpretation, with -- for these real harmonics 
--,
 the definition of M given in the papers listed above.
 
Best regards,
Bernard Amadon

________________________________

De: Josef Zwanziger [mailto:jzwanzig@dal.ca]
Date: lun. 19/05/2008 14:46
À: forum@abinit.org
Objet : [abinit-forum] Output of LDA+U



Dear Colleagues,

An LDA+U calculation includes in the output a block entitled Occupation for
correlated orbitals, which appears to be the density matrix for the orbitals
being treated with the U and J terms. For example, using L=2 as the correlated
orbitals I get a 5x5 matrix in this block for each atom being treated.

My question is, what basis and in what order is this information being
presented? I am assuming a basis of real spherical harmonics, ordered as M =
-L,-L+1,..+L, is this correct?

Thanks,
Joe Zwanziger

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