Many thanks, Paolo, for your explanations. And, I'm sorry for the typo (NC vs non-NC :-) )
Regards, Max Paolo Giannozzi wrote: > Lat?vi Max LAWSON DAKU wrote: > > >> At this point, Paolo: the distinction you make between >> NC and NC pseudopotentials >> > > did I? > > >> add a bit more to my confusion. >> > > In norm-conserving PPs, the inner pseudo-state is nodeless, > so the outer pseudo-state must have one node in order to be > orthogonal to the previous. With ultrasoft PP a generalized > orthogonality constraint - with an overlap matrix - is enforced. > In principle, this does not require that the soft parts of > the pseudo-states have a different number of nodes. This is > why I pointed out that my statement was valid only for > norm-conserving PPs > > Paolo > -- *********************************************** Latevi Max LAWSON DAKU Departement de chimie physique Universite de Geneve - Sciences II 30, quai Ernest-Ansermet CH-1211 Geneve 4 Switzerland Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103 *********************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090213/e2f0a5bc/attachment.htm
