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 ================================================================== Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay fax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI, Batiment 462 email cyrille.barreteau at cea.fr 91191 Gif sur Yvette Cedex FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~ Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ==================================================================
________________________________ De: pw_forum-bounces at pwscf.org de la part de Paolo Giannozzi Date: ven. 22/10/2010 19:08 ?: 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 6190 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20101023/ffaef928/attachment-0001.bin
