[Pw_forum] BLYP

[Paolo Giannozzi]

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 <shekaari at 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.*
>
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-- 
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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