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 <sheka...@gmail.com> 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 > Pw_forum@pwscf.org > 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
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