Anyway, it is at least a good starting point, I guess. []s,
Roberto 2008/2/14, Marcos Verissimo Alves <[EMAIL PROTECTED]>: > 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. > -- "If I have seen farther than others it is because of a myopia surgery."
