[Pw_forum] RE : question about pseudo and lowdin analysis

[BARRETEAU Cyrille]

Thank you Paolo for your answer. I am quite sure there is nothing wrong in the lowdin charge analysis algorithm.
I was just a bit surprised of the result.
By the way I have also tested with a similar system Co/Au(111) and got the same tendancy.
 
cyrille
 
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Cyrille Barreteau                                                      phone : +33 (0)1 69 08 29 51 
CEA Saclay                                                             fax :      +33 (0)1 69 08 84 46 
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________________________________

De: pw_forum-bounces at pwscf.org de la part de Paolo Giannozzi
Date: ven. 22/10/2010 19:08
À: PWSCF Forum
Objet : Re: [Pw_forum] question about pseudo and lowdin analysis



Cyrille Barreteau wrote:

> How the inclusion or not of p wavefunction affects the quality of the
> pseudo?

if the pseudopotential is the same and you just add a p atomic orbital
to the PP file, nothing will change in the calculation (apart from a
small difference in slef-consistency  because the starting point is
slightly different). The Lowdin charges will change, as they always
do since they depend upon the set of atomic orbitals used for the
projection. A difference of 1/3 of an electron is rather surprising,
but I don't see any reason to think that there is anything wrong in
the algorithm. Likely, yet another indication that "atomic" charges
should be taken with a (rather large) grain of salt

Paolo
--
Paolo Giannozzi, Democritos and University of Udine, Italy
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