Thanks Layla. So, I should set input_dft with 'dft_shortname' kind, if I understand correctly. ex: input_dft='pw91' or 'pbesol'
and the only cases are the ones in this list 'dft_shortname' Is it correct ? Thanks a lot, ff. > Dear Fefe, you can look at dft_shortname in file Modules/funct.f90. > > bests > > Layla > > > Quoting iori at theory.polytechnique.fr: > >> Hi all. >> Maybe my question have already found an answer here ( that unfortuntely >> I >> can't find at the moment), so: >> >> I know I can force pw to use some xc functional, with >> input_dft="somefunctional". >> In the Modules/functionals.f90 source files I have the list. >> But, which is exactly the set of flag I can use to select the >> functionals? >> and which of them are implemented among the list starting at line 75 in >> this source file? >> >> If some of you already replied to this kind of question, just send me >> corresponding link. I will look at that. >> >> Thanks a lot. >> federico iori. >> >> Dr. Federico Iori, PhD! >> >> Laboratoire des Solides Irradi?s, >> Ecole Polytechnique - CEA/DSM, CNRS >> 91128 Palaiseau, France >> >> www.etsf.polytechnique.fr >> >> phone: +33 (0) 1 69 33 44 85 >> emails: federico.iori @ polytechnique.edu >> iori.federico @ unimore.it >> http://www.pdmodena.it/ >> http://www.comune.mo.it >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Dr. L. Martin-Samos > tel. +39 040 3787 429 > CNR-DEMOCRITOS and > International School for Advanced Studies (ISAS-SISSA) > via Beirut 2-4 > 34151 Trieste Italy > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > Dr. Federico Iori, PhD! Laboratoire des Solides Irradi?s, Ecole Polytechnique - CEA/DSM, CNRS 91128 Palaiseau, France www.etsf.polytechnique.fr phone: +33 (0) 1 69 33 44 85 emails: federico.iori @ polytechnique.edu iori.federico @ unimore.it http://www.pdmodena.it/ http://www.comune.mo.it