[Pw_forum] Normalization of the atomic wave functions

[Henning Glawe]

On Fri, Jul 20, 2007 at 10:13:21AM -0500, Matteo Cococcioni wrote:
> the problem you report is probably due to the fact that some pseudo 
> potentials contain non-normalized atomic
> wave functions. while this doesn't have any effect on "normal" (non 
> LDA+U) because the normalization
> of the Kohn-Sham orbitals is always imposed, in the case of LDA+U 
> calculation this may lead to meaningless
> occupations like the ones you find. The problem is disappearing with the 
> generation of pseudo potentials with
> normalized atomic wfcs. But few unnormalized ones are still around.

I already suspected something like this ;) I backported your file to the 
3.2.2, I'll attach it to this mail in case anyone else is interested.

I did a quick check with the U=0 case, and indeed the occupation numbers are
reasonable (i.e. strictly below 1).

Thanks a lot!
-- 
c u
henning
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