Sorry, I meant: input_dft='b3lyp', not input_dft=b3lyp On Mon, Nov 28, 2016 at 5:01 PM, Paolo Giannozzi <[email protected]> wrote:
> input_dft='blyp', not input_dft=blyp. The best choice would be to use > pseudopotentials caomputed for B3LYP, but since there aren't any (not that > I know), BLYP pseudopotentials is the second best choice. > > Paolo > > On Mon, Nov 28, 2016 at 3:21 PM, ashkan shekaari <[email protected]> > wrote: > >> Dear experts, >> >> Is it sensible to use input_dft=b3lyp with blyp pseudopotentials? >> *--* >> *Regards,* >> *Ashkan Shekaari* >> *Plasma Physics Research Center* >> *Science and Research Branch* >> *I A U, 14778-93855 Tehran, Iran.* >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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