David, It is not simply a matter of changing the xc label, otherwise there would be no reason for generating new functional forms and parametrizing them... You could try to generate a GGA pseudo from the rc's of the LDA pseudo, but then you have to check the results for this new pseudo. The pseudos generated with GGA tend to be shallower, for some channels, than those produced by LDA with the same rc's (at least this is the case for Carbon 2p, which has a minimum in energy about 1 eV lower for GGA, with respect to LDA), so your results will be different. Of course there are other reasons why pseudos will be different with different XC functionals (asymptotic behaviors, sum rules, self-interactions), but this is the one that you can see "by naked eye", i.e., jut by plotting the pseudos.
Cheers, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... cornil david > Dear SIESTA'users > > I have a question about the use of different XC functionals used with a > pseudopotential. Supposed I have a quite good pseudopotential for CA-LDA > functional and I want a GGA pseudopotential. Is it so simple to replace in > the label.inp CA by PBE as exemple or do I also take care to my Rcut?. I > think I must to retest the pseudo but does somebody tell me what is the > right things to do? > > Thansk in advance, > > David Cornil > > > > _____________________________________________________________________________ > Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! > Mail http://mail.yahoo.fr -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
