Dear Fefe, I think so. However it could be (maybe) not difficult to make a cocktail and introduce a new dft!
bests Layla Quoting iori at theory.polytechnique.fr: > > 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 > > > > _______________________________________________ > 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.
